Peak 6002 from nnoeabs.peaks (8.27, 8.27, 122.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 4 + H HIS 4 OK 100 100 - 100 Peak 6003 from nnoeabs.peaks (4.64, 8.27, 122.68 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 3 + H HIS 4 OK 100 100 100 100 2.1-3.6 3.6=100 HA SER 46 - H HIS 4 far 0 95 0 - 9.8-29.9 Violated in 0 structures by 0.00 A. Peak 6004 from nnoeabs.peaks (3.18, 8.27, 122.68 ppm; 6.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 3 + H HIS 4 OK 100 100 100 100 2.1-4.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 6005 from nnoeabs.peaks (3.10, 8.27, 122.68 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 3 + H HIS 4 OK 100 100 100 100 2.2-4.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 6007 from nnoeabs.peaks (4.78, 8.27, 122.68 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 4 + H HIS 4 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6008 from nnoeabs.peaks (1.87, 8.27, 122.68 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 4 + H HIS 4 OK 100 100 100 100 2.2-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 6009 from nnoeabs.peaks (1.98, 8.27, 122.68 ppm; 4.83 A): 1 out of 6 assignments used, quality = 1.00: * HB3 HIS 4 + H HIS 4 OK 100 100 100 100 2.4-4.1 4.0=100 HB2 LYS 21 - H HIS 4 far 0 100 0 - 8.6-25.6 HG12 ILE 19 - H HIS 4 far 0 99 0 - 8.7-24.2 HB2 GLU 14 - H HIS 4 far 0 92 0 - 8.8-28.3 HB3 GLU 14 - H HIS 4 far 0 57 0 - 9.0-27.8 HB ILE 19 - H HIS 4 far 0 100 0 - 9.3-25.0 Violated in 0 structures by 0.00 A. Peak 6010 from nnoeabs.peaks (8.55, 8.55, 121.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H ASN 12 OK 100 100 - 100 Peak 6011 from nnoeabs.peaks (4.42, 8.55, 121.77 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.91: * HA PRO 11 + H ASN 12 OK 91 100 100 91 2.2-2.7 40=82, 8959/7251=34...(4) Violated in 0 structures by 0.00 A. Peak 6012 from nnoeabs.peaks (2.25, 8.55, 121.77 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 11 + H ASN 12 OK 100 100 100 100 2.0-4.4 4.3=100 HB2 ARG 16 - H ASN 12 poor 11 73 60 26 4.5-7.5 7291/4.3=8, 66/6015=7...(5) HB VAL 50 - H ASN 12 far 0 68 0 - 9.4-13.6 HB3 MET 42 - H ASN 12 far 0 65 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 6013 from nnoeabs.peaks (1.89, 8.55, 121.77 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 11 + H ASN 12 OK 100 100 100 100 2.0-4.6 4.3=100 QE MET 42 - H ASN 12 far 0 87 0 - 8.6-12.8 HB2 HIS 4 - H ASN 12 far 0 83 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 6014 from nnoeabs.peaks (1.78, 8.55, 121.77 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 11 + H ASN 12 OK 100 100 100 100 3.8-5.8 3.8/6011=100...(3) Violated in 0 structures by 0.00 A. Peak 6015 from nnoeabs.peaks (1.95, 8.55, 121.77 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.96: * HG3 PRO 11 + H ASN 12 OK 94 100 100 94 4.5-5.8 3.8/6011=87, 1.8/6014=50...(4) HG2 GLU 13 + H ASN 12 OK 29 83 45 77 3.5-8.5 120/4.5=50, ~7252=22...(6) Violated in 0 structures by 0.00 A. Peak 6018 from nnoeabs.peaks (4.58, 8.55, 121.77 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + H ASN 12 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6019 from nnoeabs.peaks (3.36, 8.55, 121.77 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + H ASN 12 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 6020 from nnoeabs.peaks (3.01, 8.55, 121.77 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + H ASN 12 OK 100 100 100 100 2.2-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 6023 from nnoeabs.peaks (8.66, 8.55, 121.77 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + H ASN 12 OK 100 100 100 100 2.5-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 6025 from nnoeabs.peaks (6.80, 6.80, 110.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HD21 ASN 12 OK 100 100 - 100 Peak 6028 from nnoeabs.peaks (3.36, 6.80, 110.69 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HD21 ASN 12 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6029 from nnoeabs.peaks (3.01, 6.80, 110.69 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HD21 ASN 12 OK 100 100 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 6030 from nnoeabs.peaks (7.61, 6.80, 110.69 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 12 + HD21 ASN 12 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6031 from nnoeabs.peaks (7.61, 7.61, 110.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 12 + HD22 ASN 12 OK 100 100 - 100 Peak 6033 from nnoeabs.peaks (4.58, 7.61, 110.69 ppm; 6.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HD22 ASN 12 OK 100 100 100 100 3.0-5.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 6034 from nnoeabs.peaks (3.36, 7.61, 110.69 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HD22 ASN 12 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (3.01, 7.61, 110.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HD22 ASN 12 OK 100 100 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 6036 from nnoeabs.peaks (6.80, 7.61, 110.69 ppm; 2.68 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 6037 from nnoeabs.peaks (8.66, 8.66, 119.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + H GLU 13 OK 100 100 - 100 Peak 6038 from nnoeabs.peaks (8.55, 8.66, 119.64 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H GLU 13 OK 100 100 100 100 2.5-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 6039 from nnoeabs.peaks (4.58, 8.66, 119.64 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + H GLU 13 OK 100 100 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6040 from nnoeabs.peaks (3.36, 8.66, 119.64 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.98: * HB2 ASN 12 + H GLU 13 OK 98 100 100 98 2.0-3.7 88=82, 1.8/95=65...(7) Violated in 0 structures by 0.00 A. Peak 6041 from nnoeabs.peaks (3.01, 8.66, 119.64 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + H GLU 13 OK 100 100 100 100 1.9-3.9 95=100, 1.8/6040=87...(5) Violated in 0 structures by 0.00 A. Peak 6044 from nnoeabs.peaks (3.56, 8.66, 119.64 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + H GLU 13 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6045 from nnoeabs.peaks (1.98, 8.66, 119.64 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.99: * HB2 GLU 13 + H GLU 13 OK 95 100 100 95 2.1-3.6 4.0=55, 1.8/6046=37...(12) HG2 GLU 13 + H GLU 13 OK 85 97 100 88 1.9-4.5 120=37, 1.8/6048=32...(10) HB3 GLU 14 - H GLU 13 far 7 65 10 - 4.7-5.5 HB2 GLU 14 - H GLU 13 far 0 96 0 - 5.6-6.5 HG12 ILE 19 - H GLU 13 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 6046 from nnoeabs.peaks (2.09, 8.66, 119.64 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.99: * HB3 GLU 13 + H GLU 13 OK 95 100 100 95 2.1-3.6 4.0=58, 1.8/6045=38...(10) HG3 GLU 13 + H GLU 13 OK 80 92 100 87 1.9-4.6 1.8/120=40, 127=31...(7) HB3 PRO 43 - H GLU 13 far 0 97 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (1.97, 8.66, 119.64 ppm; 3.38 A): 2 out of 5 assignments used, quality = 0.99: HB2 GLU 13 + H GLU 13 OK 93 97 100 96 2.1-3.6 4.0=59, 1.8/6046=39...(12) * HG2 GLU 13 + H GLU 13 OK 90 100 100 90 1.9-4.5 120=42, 1.8/127=34...(11) HB2 GLU 14 - H GLU 13 far 0 76 0 - 5.6-6.5 HG3 PRO 11 - H GLU 13 far 0 83 0 - 6.3-8.4 HG12 ILE 19 - H GLU 13 far 0 93 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 6048 from nnoeabs.peaks (2.07, 8.66, 119.64 ppm; 3.55 A): 2 out of 3 assignments used, quality = 0.99: * HG3 GLU 13 + H GLU 13 OK 92 100 100 92 1.9-4.6 1.8/120=46, 127=39...(7) HB3 GLU 13 + H GLU 13 OK 89 92 100 97 2.1-3.6 4.0=68, 1.8/6045=42...(10) HB3 PRO 43 - H GLU 13 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 6049 from nnoeabs.peaks (8.09, 8.66, 119.64 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 14 + H GLU 13 OK 100 100 100 100 2.5-3.0 6054=100, 6065/6069=61...(8) H ASP 18 - H GLU 13 far 0 95 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 6050 from nnoeabs.peaks (8.13, 8.66, 119.64 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 15 + H GLU 13 OK 100 100 100 100 3.9-4.5 6069=100, 6065/6054=86...(5) H ALA 39 - H GLU 13 far 0 97 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 6051 from nnoeabs.peaks (8.09, 8.09, 118.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 14 + H GLU 14 OK 100 100 - 100 Peak 6054 from nnoeabs.peaks (8.66, 8.09, 118.31 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + H GLU 14 OK 100 100 100 100 2.5-3.0 6049=98, 6069/6065=60...(8) Violated in 0 structures by 0.00 A. Peak 6055 from nnoeabs.peaks (3.56, 8.09, 118.31 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + H GLU 14 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6056 from nnoeabs.peaks (1.98, 8.09, 118.31 ppm; 2.97 A): 4 out of 7 assignments used, quality = 0.99: * HB2 GLU 13 + H GLU 14 OK 80 100 100 80 2.2-3.9 4.4=31, 4.0/6054=23...(10) HB2 GLU 14 + H GLU 14 OK 80 96 100 84 3.0-3.6 4.0=40, 1.8/151=25...(11) HG2 GLU 13 + H GLU 14 OK 55 97 75 76 2.0-5.1 1.8/6059=24, 120/6054=19...(12) HB3 GLU 14 + H GLU 14 OK 55 65 100 83 2.1-2.7 4.0=40, 4.7/6065=25...(11) HG12 ILE 19 - H GLU 14 far 0 100 0 - 8.5-9.7 HB ILE 19 - H GLU 14 far 0 100 0 - 9.4-10.4 HB3 HIS 4 - H GLU 14 far 0 100 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 6057 from nnoeabs.peaks (2.09, 8.09, 118.31 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 13 + H GLU 14 OK 97 100 100 97 2.6-4.1 4.4=66, 4.0/6054=41...(11) HG3 GLU 13 + H GLU 14 OK 84 92 100 92 2.0-5.1 133=40, 5.0/6054=31...(10) Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (1.97, 8.09, 118.31 ppm; 3.27 A): 3 out of 7 assignments used, quality = 0.99: HB2 GLU 13 + H GLU 14 OK 86 97 100 89 2.2-3.9 4.4=41, 4.0/6054=29...(12) HB2 GLU 14 + H GLU 14 OK 69 76 100 91 3.0-3.6 4.0=54, 4.7/6065=32...(11) * HG2 GLU 13 + H GLU 14 OK 68 100 80 85 2.0-5.1 1.8/6059=29, 120/6054=26...(13) HG3 PRO 11 - H GLU 14 far 8 83 10 - 4.6-9.0 HG12 ILE 19 - H GLU 14 far 0 93 0 - 8.5-9.7 HB ILE 19 - H GLU 14 far 0 95 0 - 9.4-10.4 HB3 HIS 4 - H GLU 14 far 0 99 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 6059 from nnoeabs.peaks (2.07, 8.09, 118.31 ppm; 3.71 A): 2 out of 2 assignments used, quality = 0.99: * HG3 GLU 13 + H GLU 14 OK 91 100 100 91 2.0-5.1 133=39, 127/6054=31...(10) HB3 GLU 13 + H GLU 14 OK 88 92 100 96 2.6-4.1 4.4=60, 4.0/6054=39...(11) Violated in 0 structures by 0.00 A. Peak 6060 from nnoeabs.peaks (3.89, 8.09, 118.31 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 14 + H GLU 14 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 40 - H GLU 14 far 0 78 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (1.99, 8.09, 118.31 ppm; 2.97 A): 4 out of 7 assignments used, quality = 0.99: * HB2 GLU 14 + H GLU 14 OK 84 100 100 84 3.0-3.6 4.0=40, 1.8/151=25...(12) HB2 GLU 13 + H GLU 14 OK 77 96 100 80 2.2-3.9 4.4=31, 4.0/6054=23...(10) HB3 GLU 14 + H GLU 14 OK 77 92 100 83 2.1-2.7 4.0=40, 4.7/6065=25...(12) HG2 GLU 13 + H GLU 14 OK 42 76 75 74 2.0-5.1 1.8/6059=24, 3.0/6057=18...(12) HG12 ILE 19 - H GLU 14 far 0 98 0 - 8.5-9.7 HB ILE 19 - H GLU 14 far 0 97 0 - 9.4-10.4 HB3 HIS 4 - H GLU 14 far 0 92 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (2.00, 8.09, 118.31 ppm; 2.99 A): 3 out of 6 assignments used, quality = 0.98: * HB3 GLU 14 + H GLU 14 OK 84 100 100 84 2.1-2.7 4.0=41, 4.7/6065=25...(12) HB2 GLU 14 + H GLU 14 OK 78 92 100 85 3.0-3.6 4.0=41, 1.8/151=26...(12) HB2 GLU 13 + H GLU 14 OK 52 65 100 80 2.2-3.9 4.4=31, 4.0/6054=24...(10) HG12 ILE 19 - H GLU 14 far 0 73 0 - 8.5-9.7 HB ILE 19 - H GLU 14 far 0 71 0 - 9.4-10.4 HB3 HIS 4 - H GLU 14 far 0 57 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (2.31, 8.09, 118.31 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 14 + H GLU 14 OK 95 100 100 95 1.9-4.5 158=50, 1.8/165=36...(11) HG3 GLU 14 + H GLU 14 OK 95 100 100 95 2.0-4.2 158=50, 1.8/165=36...(11) HG2 MET 42 - H GLU 14 far 0 78 0 - 9.7-14.2 Violated in 1 structures by 0.01 A. Peak 6064 from nnoeabs.peaks (2.31, 8.09, 118.31 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 14 + H GLU 14 OK 95 100 100 95 1.9-4.5 158=50, 1.8/165=36...(11) * HG3 GLU 14 + H GLU 14 OK 95 100 100 95 2.0-4.2 158=50, 1.8/165=36...(11) HG2 MET 42 - H GLU 14 far 0 78 0 - 9.7-14.2 Violated in 1 structures by 0.01 A. Peak 6065 from nnoeabs.peaks (8.13, 8.09, 118.31 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.86: * H ALA 15 + H GLU 14 OK 86 100 100 86 2.5-2.7 6071=69, 6069/6054=17...(8) H ALA 39 - H GLU 14 far 0 97 0 - 8.4-11.3 Violated in 2 structures by 0.01 A. Peak 6066 from nnoeabs.peaks (8.73, 8.09, 118.31 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + H GLU 14 OK 100 100 100 100 4.0-4.4 6079/6065=98...(9) Violated in 0 structures by 0.00 A. Peak 6067 from nnoeabs.peaks (8.13, 8.13, 122.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 15 + H ALA 15 OK 100 100 - 100 Peak 6069 from nnoeabs.peaks (8.66, 8.13, 122.18 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.96: * H GLU 13 + H ALA 15 OK 96 100 100 96 3.9-4.5 6054/6065=70, 6050=64...(5) Violated in 4 structures by 0.02 A. Peak 6071 from nnoeabs.peaks (8.09, 8.13, 122.18 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 14 + H ALA 15 OK 100 100 100 100 2.5-2.7 6065=100, 6054/6069=22...(8) H ASP 18 - H ALA 15 far 0 95 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (3.89, 8.13, 122.18 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 14 + H ALA 15 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 40 - H ALA 15 far 0 78 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 6073 from nnoeabs.peaks (1.99, 8.13, 122.18 ppm; 3.28 A): 2 out of 8 assignments used, quality = 0.99: * HB2 GLU 14 + H ALA 15 OK 93 100 100 93 3.5-4.2 150=44, 4.0/6065=42...(13) HB3 GLU 14 + H ALA 15 OK 85 92 100 93 2.3-3.9 157=43, 4.0/6065=42...(13) HB2 GLU 13 - H ALA 15 poor 19 96 20 - 4.5-6.0 HG2 GLU 13 - H ALA 15 poor 15 76 20 - 4.3-6.8 HG12 ILE 19 - H ALA 15 far 0 98 0 - 6.2-7.6 HB ILE 19 - H ALA 15 far 0 97 0 - 7.7-8.6 HB3 HIS 4 - H ALA 15 far 0 92 0 - 9.3-28.4 HB2 LEU 20 - H ALA 15 far 0 100 0 - 9.7-12.0 Violated in 7 structures by 0.02 A. Peak 6074 from nnoeabs.peaks (2.00, 8.13, 122.18 ppm; 3.22 A): 2 out of 7 assignments used, quality = 0.99: * HB3 GLU 14 + H ALA 15 OK 92 100 100 92 2.3-3.9 157=45, 4.0/6065=41...(12) HB2 GLU 14 + H ALA 15 OK 84 92 100 91 3.5-4.2 157=41, 4.0/6065=41...(12) HB2 GLU 13 - H ALA 15 poor 13 65 20 - 4.5-6.0 HG12 ILE 19 - H ALA 15 far 0 73 0 - 6.2-7.6 HB ILE 19 - H ALA 15 far 0 71 0 - 7.7-8.6 HB3 HIS 4 - H ALA 15 far 0 57 0 - 9.3-28.4 HB2 LEU 20 - H ALA 15 far 0 97 0 - 9.7-12.0 Violated in 7 structures by 0.04 A. Peak 6075 from nnoeabs.peaks (2.31, 8.13, 122.18 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 14 + H ALA 15 OK 98 100 100 98 1.9-5.2 5.0/6065=53, 171=50...(9) HG3 GLU 14 + H ALA 15 OK 98 100 100 98 2.4-5.1 5.0/6065=53, 171=50...(9) Violated in 0 structures by 0.00 A. Peak 6076 from nnoeabs.peaks (2.31, 8.13, 122.18 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 14 + H ALA 15 OK 98 100 100 98 1.9-5.2 5.0/6065=53, 171=50...(9) * HG3 GLU 14 + H ALA 15 OK 98 100 100 98 2.4-5.1 5.0/6065=53, 171=50...(9) Violated in 0 structures by 0.00 A. Peak 6077 from nnoeabs.peaks (4.26, 8.13, 122.18 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + H ALA 15 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (1.51, 8.13, 122.18 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.95: * QB ALA 15 + H ALA 15 OK 95 100 100 95 2.0-2.2 2.9=87, 6088/6079=29...(8) HG LEU 17 - H ALA 15 far 0 92 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 6079 from nnoeabs.peaks (8.73, 8.13, 122.18 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 16 + H ALA 15 OK 99 100 100 99 2.6-2.9 6086=90, 6088/6078=54...(9) Violated in 0 structures by 0.00 A. Peak 6080 from nnoeabs.peaks (8.05, 8.13, 122.18 ppm; 3.60 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 17 + H ALA 15 OK 98 100 100 98 3.8-4.3 6101=84, 6103/6079=48...(9) H ASP 18 + H ALA 15 OK 41 73 70 80 4.7-5.3 6121/3.0=38, 4.5/6101=34...(7) Violated in 20 structures by 0.27 A. Peak 6081 from nnoeabs.peaks (8.73, 8.73, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + H ARG 16 OK 100 100 - 100 Peak 6083 from nnoeabs.peaks (3.56, 8.73, 118.02 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + H ARG 16 OK 100 100 100 100 3.4-4.0 103=95, 104/4.1=58...(12) Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (8.09, 8.73, 118.02 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: * H GLU 14 + H ARG 16 OK 94 100 100 94 4.0-4.4 6065/6079=66...(9) H ASP 18 + H ARG 16 OK 87 95 100 92 4.2-4.7 6121/3.6=45, 4.5/6103=38...(12) Violated in 17 structures by 0.08 A. Peak 6085 from nnoeabs.peaks (3.89, 8.73, 118.02 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.98: * HA GLU 14 + H ARG 16 OK 98 100 100 98 3.9-4.9 3.6/6079=72...(9) HA GLU 40 - H ARG 16 far 0 78 0 - 7.8-9.4 HA LEU 20 - H ARG 16 far 0 100 0 - 8.9-10.0 HB2 SER 46 - H ARG 16 far 0 95 0 - 9.2-12.4 Violated in 12 structures by 0.14 A. Peak 6086 from nnoeabs.peaks (8.13, 8.73, 118.02 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 15 + H ARG 16 OK 100 100 100 100 2.6-2.9 6079=100, 6078/6088=57...(9) H ALA 39 - H ARG 16 far 0 97 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 6087 from nnoeabs.peaks (4.26, 8.73, 118.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + H ARG 16 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6088 from nnoeabs.peaks (1.51, 8.73, 118.02 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 15 + H ARG 16 OK 100 100 100 100 2.3-2.8 3.6=100 HG LEU 17 - H ARG 16 far 0 92 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 6089 from nnoeabs.peaks (3.93, 8.73, 118.02 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 16 + H ARG 16 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 17 + H ARG 16 OK 82 87 100 94 5.1-5.4 3.0/6103=65, 3.6/6122=34...(13) HB2 SER 46 - H ARG 16 far 0 68 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 6090 from nnoeabs.peaks (2.22, 8.73, 118.02 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 16 + H ARG 16 OK 99 100 100 99 2.1-2.8 4.1=75, 3.0/6092=53...(14) HB2 PRO 11 + H ARG 16 OK 43 73 75 77 3.0-7.3 1.8/7290=48...(9) HB VAL 50 - H ARG 16 far 0 100 0 - 7.1-8.9 HG2 GLU 40 - H ARG 16 far 0 83 0 - 8.8-12.1 HB2 GLU 40 - H ARG 16 far 0 83 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.45, 8.73, 118.02 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + H ARG 16 OK 99 100 100 99 3.4-3.6 4.1=76, 3.0/6092=54...(13) QB ALA 39 + H ARG 16 OK 61 93 75 87 4.5-5.8 7920/6103=32...(14) QB ALA 45 - H ARG 16 far 0 98 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (2.14, 8.73, 118.02 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.99: * HG2 ARG 16 + H ARG 16 OK 99 100 100 99 1.8-4.0 1.8/6093=62...(9) Violated in 6 structures by 0.02 A. Peak 6093 from nnoeabs.peaks (1.13, 8.73, 118.02 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + H ARG 16 OK 100 100 100 100 2.5-4.2 1.8/6092=88...(12) HG13 ILE 19 - H ARG 16 far 4 71 5 - 4.2-7.1 QG2 VAL 53 - H ARG 16 far 0 68 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (8.05, 8.73, 118.02 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 17 + H ARG 16 OK 100 100 100 100 2.4-2.8 6103=90, 6107/6092=44...(15) H ASP 18 + H ARG 16 OK 64 73 100 88 4.2-4.7 4.5/6103=34, 6121/3.6=31...(12) H VAL 50 - H ARG 16 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (8.07, 8.73, 118.02 ppm; 3.73 A): 3 out of 4 assignments used, quality = 1.00: * H ASP 18 + H ARG 16 OK 94 100 100 94 4.2-4.7 6121/3.6=47, 4.5/6103=38...(13) H GLU 14 + H ARG 16 OK 88 95 100 93 4.0-4.4 6065/6079=63...(9) H LEU 17 + H ARG 16 OK 73 73 100 99 2.4-2.8 6103=73, 6107/6092=36...(15) H VAL 50 - H ARG 16 far 0 81 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (8.05, 8.05, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 17 + H LEU 17 OK 100 100 - 100 Peak 6099 from nnoeabs.peaks (3.56, 8.05, 120.16 ppm; 5.97 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + H LEU 17 OK 100 100 100 100 3.9-5.5 104/6105=82...(9) Violated in 0 structures by 0.00 A. Peak 6100 from nnoeabs.peaks (3.89, 8.05, 120.16 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 14 + H LEU 17 OK 99 100 100 99 3.3-3.8 141=62, 143/6113=60...(12) HA GLU 40 - H LEU 17 far 0 78 0 - 7.2-7.9 HA LEU 20 - H LEU 17 far 0 100 0 - 7.4-8.2 Violated in 1 structures by 0.00 A. Peak 6101 from nnoeabs.peaks (8.13, 8.05, 120.16 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: * H ALA 15 + H LEU 17 OK 98 100 100 98 3.8-4.3 6080=71, 6079/6103=54...(10) H ALA 39 - H LEU 17 far 0 97 0 - 6.3-7.3 H HIS 23 - H LEU 17 far 0 100 0 - 9.3-9.9 Violated in 18 structures by 0.22 A. Peak 6102 from nnoeabs.peaks (4.26, 8.05, 120.16 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + H LEU 17 OK 100 100 100 100 3.9-4.4 3.0/6101=98, 3.6/6103=94...(11) Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (8.73, 8.05, 120.16 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + H LEU 17 OK 100 100 100 100 2.4-2.8 6096=61, 6092/6107=48...(17) Violated in 0 structures by 0.00 A. Peak 6104 from nnoeabs.peaks (3.93, 8.05, 120.16 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 16 + H LEU 17 OK 100 100 100 100 3.5-3.5 3.6=88, 3.0/6103=50...(21) HA LEU 17 + H LEU 17 OK 87 87 100 100 2.8-2.9 3.0=100 HA LYS 37 - H LEU 17 far 0 99 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (2.22, 8.05, 120.16 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 16 + H LEU 17 OK 100 100 100 100 2.9-3.8 4.3=61, 3.0/6107=61...(21) HB2 PRO 11 - H LEU 17 far 4 73 5 - 5.1-9.2 HB VAL 50 - H LEU 17 far 0 100 0 - 7.1-8.7 HB2 GLU 40 - H LEU 17 far 0 83 0 - 7.9-9.7 HG2 GLU 40 - H LEU 17 far 0 83 0 - 8.0-10.3 Violated in 15 structures by 0.09 A. Peak 6106 from nnoeabs.peaks (1.45, 8.05, 120.16 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + H LEU 17 OK 99 100 100 99 4.0-4.2 1.8/6105=67, 3.0/6107=55...(19) QB ALA 39 + H LEU 17 OK 91 93 100 98 3.0-3.9 8965/6112=41...(18) QB ALA 45 - H LEU 17 far 0 98 0 - 7.6-9.5 Violated in 6 structures by 0.01 A. Peak 6107 from nnoeabs.peaks (2.14, 8.05, 120.16 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.97: * HG2 ARG 16 + H LEU 17 OK 97 100 100 97 2.0-3.8 1.8/6108=67, 3.0/6105=48...(15) Violated in 1 structures by 0.02 A. Peak 6108 from nnoeabs.peaks (1.13, 8.05, 120.16 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.98: * HG3 ARG 16 + H LEU 17 OK 98 100 100 98 2.2-4.8 1.8/6107=76, 3.0/6105=52...(16) HG13 ILE 19 - H LEU 17 far 4 71 5 - 4.0-7.1 QG2 VAL 53 - H LEU 17 far 0 68 0 - 8.7-9.7 Violated in 3 structures by 0.07 A. Peak 6111 from nnoeabs.peaks (3.95, 8.05, 120.16 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 17 + H LEU 17 OK 100 100 100 100 2.8-2.9 3.0=100 HA ARG 16 + H LEU 17 OK 86 87 100 100 3.5-3.5 3.6=84, 3.0/6103=48...(21) HA LYS 37 - H LEU 17 far 0 96 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (1.17, 8.05, 120.16 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 17 + H LEU 17 OK 99 100 100 99 2.5-2.9 1.8/6113=72, 4.0=53...(12) QG2 VAL 53 - H LEU 17 far 0 98 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 6113 from nnoeabs.peaks (2.17, 8.05, 120.16 ppm; 3.21 A): 1 out of 1 assignment used, quality = 0.98: * HB3 LEU 17 + H LEU 17 OK 98 100 100 98 2.2-2.5 1.8/6112=68, 4.0=50...(13) Violated in 0 structures by 0.00 A. Peak 6114 from nnoeabs.peaks (1.49, 8.05, 120.16 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 17 + H LEU 17 OK 99 100 100 99 4.1-4.5 3.0/6113=64, 3.0/6112=63...(11) QB ALA 15 + H LEU 17 OK 87 92 100 94 4.3-4.5 2.9/6101=54, 3.6/6103=49...(13) QB ALA 45 - H LEU 17 far 0 60 0 - 7.6-9.5 Violated in 20 structures by 0.17 A. Peak 6115 from nnoeabs.peaks (0.74, 8.05, 120.16 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 17 + H LEU 17 OK 100 100 100 100 4.1-4.3 289/3.0=74, 3.1/6113=70...(15) QD1 LEU 20 + H LEU 17 OK 62 90 70 98 3.8-6.0 7446/3.0=43...(24) QD2 LEU 20 - H LEU 17 far 0 63 0 - 6.2-7.7 QD1 ILE 22 - H LEU 17 far 0 78 0 - 6.4-7.0 QG2 ILE 38 - H LEU 17 far 0 60 0 - 7.4-8.7 HG3 LYS 51 - H LEU 17 far 0 65 0 - 9.5-15.3 HG2 LYS 51 - H LEU 17 far 0 63 0 - 9.7-15.4 Violated in 7 structures by 0.04 A. Peak 6116 from nnoeabs.peaks (0.85, 8.05, 120.16 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + H LEU 17 OK 100 100 100 100 4.1-4.2 4.5=78, 3.1/6113=76...(12) QD2 LEU 41 - H LEU 17 far 0 76 0 - 9.9-11.6 Violated in 10 structures by 0.02 A. Peak 6117 from nnoeabs.peaks (8.07, 8.05, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LEU 17 + H LEU 17 OK 73 73 - 100 Reference assignment not found: H ASP 18 - H LEU 17 Peak 6119 from nnoeabs.peaks (8.07, 8.07, 119.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 18 + H ASP 18 OK 100 100 - 100 H VAL 50 + H VAL 50 OK 56 56 - 100 Peak 6120 from nnoeabs.peaks (3.89, 8.07, 119.38 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.99: * HA GLU 14 + H ASP 18 OK 99 100 100 99 3.8-5.3 143/6127=76, 142/4.1=59...(10) HB2 SER 46 - H VAL 50 poor 8 69 50 24 4.7-6.9 3.9/8140=23 HA2 GLY 52 - H VAL 50 far 6 60 10 - 6.0-7.4 HA LEU 20 - H VAL 50 far 0 78 0 - 6.8-8.2 HA LEU 20 - H ASP 18 far 0 100 0 - 6.9-7.5 HA GLU 40 - H ASP 18 far 0 78 0 - 9.4-10.3 Violated in 11 structures by 0.21 A. Peak 6121 from nnoeabs.peaks (4.26, 8.07, 119.38 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: * HA ALA 15 + H ASP 18 OK 98 100 100 98 3.2-3.8 178/6133=60, 312/313=52...(10) Violated in 1 structures by 0.00 A. Peak 6122 from nnoeabs.peaks (8.73, 8.07, 119.38 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 16 + H ASP 18 OK 100 100 100 100 4.2-4.7 3.6/6121=84, 6103/4.5=74...(14) H ARG 16 - H VAL 50 far 0 78 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 6123 from nnoeabs.peaks (3.93, 8.07, 119.38 ppm; 4.12 A): 3 out of 7 assignments used, quality = 1.00: * HA ARG 16 + H ASP 18 OK 93 100 100 93 4.1-4.8 193/6134=49, 3.0/6122=41...(15) HA LEU 17 + H ASP 18 OK 87 87 100 100 3.5-3.6 3.6=100 HA GLU 49 + H VAL 50 OK 52 52 100 100 3.4-3.6 3.6=100 HB2 SER 46 - H VAL 50 poor 14 46 30 - 4.7-6.9 HA ARG 16 - H VAL 50 far 0 78 0 - 6.3-8.0 HA LEU 17 - H VAL 50 far 0 61 0 - 8.2-9.7 HA CYS 54 - H VAL 50 far 0 50 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6124 from nnoeabs.peaks (8.05, 8.07, 119.38 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: H VAL 50 + H VAL 50 OK 78 78 - 100 H ASP 18 + H ASP 18 OK 73 73 - 100 Reference assignment not found: H LEU 17 - H ASP 18 Peak 6125 from nnoeabs.peaks (3.95, 8.07, 119.38 ppm; 4.01 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 17 + H ASP 18 OK 100 100 100 100 3.5-3.6 3.6=100 HA ARG 16 + H ASP 18 OK 77 87 100 89 4.1-4.8 193/6134=40, 3.0/6122=38...(15) HA GLU 49 + H VAL 50 OK 77 77 100 100 3.4-3.6 3.6=100 HA ARG 16 - H VAL 50 far 0 61 0 - 6.3-8.0 HA LEU 17 - H VAL 50 far 0 78 0 - 8.2-9.7 HA CYS 54 - H VAL 50 far 0 76 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6126 from nnoeabs.peaks (1.17, 8.07, 119.38 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 100 100 3.8-4.1 4.1=100 QG2 VAL 53 + H VAL 50 OK 71 74 100 97 3.5-4.6 8123/3.6=44...(18) QG2 THR 55 - H VAL 50 far 0 65 0 - 9.4-10.4 QG2 VAL 53 - H ASP 18 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6127 from nnoeabs.peaks (2.17, 8.07, 119.38 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.98: * HB3 LEU 17 + H ASP 18 OK 98 100 100 98 2.3-2.9 4.1=67, 1.8/270=39...(14) Violated in 0 structures by 0.00 A. Peak 6128 from nnoeabs.peaks (1.49, 8.07, 119.38 ppm; 4.06 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 17 + H ASP 18 OK 99 100 100 99 2.9-3.9 3.0/6127=68, 2.1/6130=50...(13) QB ALA 15 + H ASP 18 OK 90 92 100 98 4.3-5.0 2.1/6121=76...(12) QB ALA 45 + H VAL 50 OK 36 40 100 90 3.6-4.5 8072/3.9=34, 8070/4.2=28...(11) QB ALA 15 - H VAL 50 far 0 66 0 - 8.6-10.2 QB ALA 45 - H ASP 18 far 0 60 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6129 from nnoeabs.peaks (0.74, 8.07, 119.38 ppm; 4.93 A): 5 out of 14 assignments used, quality = 1.00: * QD1 LEU 17 + H ASP 18 OK 100 100 100 100 3.9-4.8 289/3.6=86, 3.1/6127=86...(25) QD1 LEU 20 + H ASP 18 OK 87 90 100 97 4.3-6.3 7446/3.6=52, 4.7/6135=34...(20) QD1 ILE 22 + H ASP 18 OK 73 78 100 93 4.6-5.0 7487/313=51...(15) QD1 LEU 20 + H VAL 50 OK 32 65 55 89 5.5-7.1 7423/7995=41...(12) QD2 LEU 20 + H VAL 50 OK 24 42 65 86 5.8-6.9 8176/3.9=39...(11) HG2 LYS 51 - H VAL 50 poor 19 42 45 - 3.8-7.1 HG3 LYS 51 - H VAL 50 poor 16 44 50 75 4.7-7.1 5.0/6644=49, 8175/3.9=15...(10) QD2 LEU 20 - H ASP 18 far 0 63 0 - 6.8-7.5 QG2 ILE 38 - H VAL 50 far 0 40 0 - 7.3-8.4 QG2 ILE 38 - H ASP 18 far 0 60 0 - 8.3-9.2 QD1 LEU 17 - H VAL 50 far 0 78 0 - 8.7-10.3 QD1 ILE 22 - H VAL 50 far 0 54 0 - 8.8-10.1 HG3 LYS 51 - H ASP 18 far 0 65 0 - 9.3-15.2 HG2 LYS 51 - H ASP 18 far 0 63 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 6130 from nnoeabs.peaks (0.85, 8.07, 119.38 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 17 + H ASP 18 OK 100 100 100 100 3.6-4.3 3.1/6127=87, 6116/4.5=61...(17) Violated in 0 structures by 0.00 A. Peak 6131 from nnoeabs.peaks (4.34, 8.07, 119.38 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + H ASP 18 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 SER 46 - H VAL 50 far 7 68 10 - 4.8-6.3 Violated in 0 structures by 0.00 A. Peak 6132 from nnoeabs.peaks (2.65, 8.07, 119.38 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + H ASP 18 OK 100 100 100 100 2.1-3.5 313=100, 1.8/6133=83...(13) Violated in 0 structures by 0.00 A. Peak 6133 from nnoeabs.peaks (2.82, 8.07, 119.38 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 18 + H ASP 18 OK 96 100 100 96 2.1-3.1 319=62, 1.8/313=61...(11) Violated in 0 structures by 0.00 A. Peak 6134 from nnoeabs.peaks (7.77, 8.07, 119.38 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: * H ILE 19 + H ASP 18 OK 99 100 100 99 2.7-2.9 6141=61, 6144/6133=52...(19) HE1 HIS 23 - H VAL 50 far 0 54 0 - 7.4-10.4 H ILE 19 - H VAL 50 far 0 78 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 6135 from nnoeabs.peaks (8.21, 8.07, 119.38 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 20 + H ASP 18 OK 99 100 100 99 4.1-4.8 6151/6134=67, 259/3.6=54...(20) H GLY 52 + H VAL 50 OK 64 66 100 96 3.8-4.7 6662/3.6=57...(14) H LEU 20 - H VAL 50 far 0 78 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6136 from nnoeabs.peaks (7.77, 7.77, 119.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 19 + H ILE 19 OK 100 100 - 100 Peak 6137 from nnoeabs.peaks (4.26, 7.77, 119.15 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + H ILE 19 OK 100 100 100 100 4.4-5.6 178/6144=80...(6) Violated in 8 structures by 0.11 A. Peak 6138 from nnoeabs.peaks (3.93, 7.77, 119.15 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 16 + H ILE 19 OK 99 100 100 99 3.4-3.8 193=80, 8719/6150=52...(12) HA LEU 17 + H ILE 19 OK 84 87 100 97 3.9-4.6 3.6/6134=59, 259/6151=44...(13) HA CYS 54 - H ILE 19 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6139 from nnoeabs.peaks (8.05, 7.77, 119.15 ppm; 3.70 A): 2 out of 3 assignments used, quality = 0.98: * H LEU 17 + H ILE 19 OK 92 100 100 92 3.9-4.3 3.6/193=40, 4.5/6134=38...(15) H ASP 18 + H ILE 19 OK 72 73 100 98 2.7-2.9 6134=73, 8170/6144=45...(19) H VAL 50 - H ILE 19 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 6140 from nnoeabs.peaks (3.95, 7.77, 119.15 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 17 + H ILE 19 OK 97 100 100 97 3.9-4.6 3.6/6134=59, 259/6151=51...(13) HA ARG 16 + H ILE 19 OK 86 87 100 98 3.4-3.8 193=70, 8719/6150=52...(12) HA CYS 54 - H ILE 19 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6141 from nnoeabs.peaks (8.07, 7.77, 119.15 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 18 + H ILE 19 OK 99 100 100 99 2.7-2.9 6134=89, 6133/6144=48...(18) H LEU 17 + H ILE 19 OK 65 73 100 88 3.9-4.3 3.6/193=35, 4.5/6134=34...(15) H VAL 50 - H ILE 19 far 0 81 0 - 7.9-9.0 H GLU 14 - H ILE 19 far 0 95 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 6142 from nnoeabs.peaks (4.34, 7.77, 119.15 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + H ILE 19 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 SER 24 - H ILE 19 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6143 from nnoeabs.peaks (2.65, 7.77, 119.15 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + H ILE 19 OK 100 100 100 100 2.4-4.1 317=88, 1.8/6144=77...(14) Violated in 1 structures by 0.01 A. Peak 6144 from nnoeabs.peaks (2.82, 7.77, 119.15 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASP 18 + H ILE 19 OK 99 100 100 99 2.6-3.9 323=84, 1.8/6143=71...(12) Violated in 5 structures by 0.01 A. Peak 6145 from nnoeabs.peaks (3.74, 7.77, 119.15 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 19 + H ILE 19 OK 100 100 100 100 2.8-2.8 3.0=100 HA ARG 36 - H ILE 19 far 0 99 0 - 8.0-9.4 HD2 PRO 11 - H ILE 19 far 0 78 0 - 8.1-13.6 HA LEU 35 - H ILE 19 far 0 90 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6146 from nnoeabs.peaks (1.98, 7.77, 119.15 ppm; 2.79 A): 2 out of 9 assignments used, quality = 1.00: HG12 ILE 19 + H ILE 19 OK 97 100 100 97 1.9-2.6 351=44, 1.8/6149=44...(20) * HB ILE 19 + H ILE 19 OK 96 100 100 96 2.6-2.8 335=47, 3.0/6149=33...(25) HB2 LEU 20 - H ILE 19 far 0 92 0 - 4.8-6.4 HB2 LYS 21 - H ILE 19 far 0 100 0 - 5.1-5.8 HB2 GLU 14 - H ILE 19 far 0 97 0 - 7.5-8.9 HB3 HIS 4 - H ILE 19 far 0 100 0 - 8.0-25.4 HB3 GLU 14 - H ILE 19 far 0 71 0 - 8.0-9.8 HG2 GLU 13 - H ILE 19 far 0 95 0 - 8.9-11.0 HB2 GLU 13 - H ILE 19 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (1.00, 7.77, 119.15 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 19 + H ILE 19 OK 100 100 100 100 3.7-3.8 4.0=75, 2.1/335=69...(21) QG1 VAL 50 + H ILE 19 OK 92 100 100 92 3.8-5.0 8144=29, 338/335=26...(14) HG13 ILE 22 - H ILE 19 far 0 97 0 - 6.0-6.6 QD1 LEU 29 - H ILE 19 far 0 100 0 - 9.0-10.1 Violated in 1 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (1.98, 7.77, 119.15 ppm; 2.79 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 19 + H ILE 19 OK 97 100 100 97 1.9-2.6 351=44, 1.8/6149=44...(20) HB ILE 19 + H ILE 19 OK 96 100 100 96 2.6-2.8 335=47, 3.0/6149=33...(25) HB2 LEU 20 - H ILE 19 far 0 93 0 - 4.8-6.4 HB2 LYS 21 - H ILE 19 far 0 100 0 - 5.1-5.8 HB2 GLU 14 - H ILE 19 far 0 98 0 - 7.5-8.9 HB3 HIS 4 - H ILE 19 far 0 99 0 - 8.0-25.4 HB3 GLU 14 - H ILE 19 far 0 73 0 - 8.0-9.8 HG2 GLU 13 - H ILE 19 far 0 93 0 - 8.9-11.0 HB2 GLU 13 - H ILE 19 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6149 from nnoeabs.peaks (1.10, 7.77, 119.15 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + H ILE 19 OK 100 100 100 100 1.9-3.6 359=75, 1.8/351=69...(18) HG3 ARG 16 - H ILE 19 far 0 71 0 - 5.4-7.2 QG1 VAL 53 - H ILE 19 far 0 95 0 - 8.4-9.6 Violated in 6 structures by 0.01 A. Peak 6150 from nnoeabs.peaks (0.89, 7.77, 119.15 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 19 + H ILE 19 OK 100 100 100 100 2.9-3.6 367=78, 2.1/6149=74...(21) QG1 VAL 78 - H ILE 19 far 0 85 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6151 from nnoeabs.peaks (8.21, 7.77, 119.15 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 20 + H ILE 19 OK 100 100 100 100 2.7-2.9 6158=94, 342/335=35...(18) H GLY 52 - H ILE 19 far 0 92 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 6152 from nnoeabs.peaks (8.69, 7.77, 119.15 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + H ILE 19 OK 100 100 100 100 4.1-4.5 6176=100, 6178/6151=87...(13) Violated in 0 structures by 0.00 A. Peak 6153 from nnoeabs.peaks (8.21, 8.21, 120.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 20 + H LEU 20 OK 100 100 - 100 Peak 6154 from nnoeabs.peaks (3.93, 8.21, 120.81 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.92: HA LEU 17 + H LEU 20 OK 84 87 100 97 3.4-3.7 259=51, 386/387=32...(19) * HA ARG 16 + H LEU 20 OK 46 100 50 92 4.5-5.5 193/6151=40, 8719/374=33...(15) HA CYS 54 - H LEU 20 far 0 73 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 6155 from nnoeabs.peaks (3.95, 8.21, 120.81 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 17 + H LEU 20 OK 99 100 100 99 3.4-3.7 259=72, 386/387=42...(19) HA ARG 16 + H LEU 20 OK 73 87 90 94 4.5-5.5 193/6151=40, 8719/374=39...(15) HA CYS 54 - H LEU 20 far 0 99 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 6156 from nnoeabs.peaks (8.07, 8.21, 120.81 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 18 + H LEU 20 OK 100 100 100 100 4.1-4.8 6134/6151=77, 3.6/259=64...(20) H LEU 17 + H LEU 20 OK 72 73 100 98 4.8-5.5 3.0/259=72, 3.6/7316=36...(15) H VAL 50 - H LEU 20 far 0 81 0 - 7.2-8.2 H GLU 14 - H LEU 20 far 0 95 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 6157 from nnoeabs.peaks (4.34, 8.21, 120.81 ppm; 5.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + H LEU 20 OK 100 100 100 100 3.9-4.7 3.6/6151=96, 7352=95...(11) HB2 SER 24 - H LEU 20 far 5 97 5 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 6158 from nnoeabs.peaks (7.77, 8.21, 120.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + H LEU 20 OK 100 100 100 100 2.7-2.9 6151=100, 335/342=36...(18) HE1 HIS 23 - H LEU 20 far 0 78 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 6159 from nnoeabs.peaks (3.74, 8.21, 120.81 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 19 + H LEU 20 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 35 - H LEU 20 far 0 90 0 - 7.1-8.0 HA ARG 36 - H LEU 20 far 0 99 0 - 7.2-8.7 HD2 PRO 11 - H LEU 20 far 0 78 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 6160 from nnoeabs.peaks (1.98, 8.21, 120.81 ppm; 3.05 A): 3 out of 9 assignments used, quality = 1.00: * HB ILE 19 + H LEU 20 OK 95 100 100 95 2.2-2.9 342=39, 335/6151=35...(20) HB2 LEU 20 + H LEU 20 OK 88 92 100 96 2.2-3.6 1.8/6167=48, 4.0=45...(16) HG12 ILE 19 + H LEU 20 OK 88 100 95 92 4.0-4.6 351/6151=35, 3.0/342=32...(16) HB2 LYS 21 - H LEU 20 far 0 100 0 - 4.8-5.3 HG2 GLU 13 - H LEU 20 far 0 95 0 - 9.0-12.3 HB3 HIS 4 - H LEU 20 far 0 100 0 - 9.0-26.1 HB2 GLU 14 - H LEU 20 far 0 97 0 - 9.2-10.4 HB2 GLU 13 - H LEU 20 far 0 100 0 - 9.5-12.2 HB3 GLU 14 - H LEU 20 far 0 71 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6161 from nnoeabs.peaks (1.00, 8.21, 120.81 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 19 + H LEU 20 OK 99 100 100 99 3.1-3.7 4.1=60, 2.1/342=50...(19) QG1 VAL 50 + H LEU 20 OK 94 100 100 95 2.5-3.8 8143=27, 7429/3.0=25...(19) HG13 ILE 22 - H LEU 20 far 0 97 0 - 6.3-7.5 QD1 LEU 29 - H LEU 20 far 0 100 0 - 7.4-8.7 HG13 ILE 38 - H LEU 20 far 0 99 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 6162 from nnoeabs.peaks (1.98, 8.21, 120.81 ppm; 3.05 A): 3 out of 9 assignments used, quality = 1.00: HB ILE 19 + H LEU 20 OK 95 100 100 95 2.2-2.9 342=39, 335/6151=35...(20) HB2 LEU 20 + H LEU 20 OK 90 93 100 96 2.2-3.6 1.8/6167=48, 4.0=45...(16) * HG12 ILE 19 + H LEU 20 OK 88 100 95 92 4.0-4.6 351/6151=35, 3.0/342=32...(16) HB2 LYS 21 - H LEU 20 far 0 100 0 - 4.8-5.3 HG2 GLU 13 - H LEU 20 far 0 93 0 - 9.0-12.3 HB3 HIS 4 - H LEU 20 far 0 99 0 - 9.0-26.1 HB2 GLU 14 - H LEU 20 far 0 98 0 - 9.2-10.4 HB2 GLU 13 - H LEU 20 far 0 100 0 - 9.5-12.2 HB3 GLU 14 - H LEU 20 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (1.10, 8.21, 120.81 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + H LEU 20 OK 100 100 100 100 3.7-5.2 2.1/374=86, 6149/6151=84...(15) HG3 ARG 16 + H LEU 20 OK 23 71 45 73 5.0-8.2 4.0/7316=37, 366=20...(9) QG1 VAL 53 - H LEU 20 poor 19 95 20 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 6164 from nnoeabs.peaks (0.89, 8.21, 120.81 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 19 + H LEU 20 OK 100 100 100 100 4.0-4.6 374=100, 6150/6151=74...(18) QG1 VAL 78 - H LEU 20 far 0 85 0 - 8.0-10.0 QD1 ILE 33 - H LEU 20 far 0 85 0 - 8.1-9.6 QD1 LEU 41 - H LEU 20 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 6165 from nnoeabs.peaks (3.89, 8.21, 120.81 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 20 + H LEU 20 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 14 - H LEU 20 far 0 100 0 - 7.7-8.9 HA GLU 40 - H LEU 20 far 0 85 0 - 9.6-10.6 HA2 GLY 52 - H LEU 20 far 0 90 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6166 from nnoeabs.peaks (2.00, 8.21, 120.81 ppm; 3.16 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LEU 20 + H LEU 20 OK 98 100 100 98 2.2-3.6 1.8/6167=52, 387=51...(17) HB ILE 19 + H LEU 20 OK 89 92 100 96 2.2-2.9 342=40, 335/6151=35...(20) HG12 ILE 19 + H LEU 20 OK 87 93 100 93 4.0-4.6 351/6151=35, 3.0/342=34...(16) HB2 LYS 21 - H LEU 20 far 0 92 0 - 4.8-5.3 HG2 GLU 13 - H LEU 20 far 0 63 0 - 9.0-12.3 HB3 HIS 4 - H LEU 20 far 0 83 0 - 9.0-26.1 HB2 GLU 14 - H LEU 20 far 0 100 0 - 9.2-10.4 HB2 GLU 13 - H LEU 20 far 0 89 0 - 9.5-12.2 HB3 GLU 14 - H LEU 20 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6167 from nnoeabs.peaks (1.37, 8.21, 120.81 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 20 + H LEU 20 OK 100 100 100 100 2.1-3.6 4.0=85, 1.8/387=69...(19) QB ALA 48 - H LEU 20 far 0 98 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6168 from nnoeabs.peaks (1.62, 8.21, 120.81 ppm; 3.40 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 20 + H LEU 20 OK 99 100 100 99 2.7-3.8 3.0/6167=47, 2.1/420=45...(19) HD2 LYS 21 + H LEU 20 OK 62 99 90 70 4.1-5.4 499/6178=17...(16) HG3 LYS 21 + H LEU 20 OK 31 60 80 64 3.9-6.1 4.7/6178=30, 404=12...(13) HD3 LYS 21 - H LEU 20 far 0 99 0 - 4.9-6.6 HB2 LYS 51 - H LEU 20 far 0 93 0 - 7.6-9.9 HG12 ILE 38 - H LEU 20 far 0 100 0 - 8.4-9.5 Violated in 1 structures by 0.00 A. Peak 6169 from nnoeabs.peaks (0.76, 8.21, 120.81 ppm; 3.57 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + H LEU 20 OK 100 100 100 100 3.8-4.3 380/3.0=64, 2.1/420=51...(17) QD1 ILE 22 + H LEU 20 OK 88 99 100 89 4.1-4.8 7486/3.6=46, 576/6199=25...(12) QD1 LEU 17 + H LEU 20 OK 50 63 95 84 3.7-5.2 3.9/259=35, 7349/6178=21...(17) QG2 ILE 38 - H LEU 20 far 0 100 0 - 5.9-6.5 HG3 LYS 51 - H LEU 20 far 0 100 0 - 6.1-10.9 HG2 LYS 51 - H LEU 20 far 0 100 0 - 6.7-11.2 Violated in 6 structures by 0.02 A. Peak 6170 from nnoeabs.peaks (0.72, 8.21, 120.81 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 20 + H LEU 20 OK 100 100 100 100 1.9-4.1 420=63, 381/3.0=62...(25) QD1 LEU 17 + H LEU 20 OK 78 90 95 91 3.7-5.2 289/259=39, 7349/6178=31...(18) Violated in 0 structures by 0.00 A. Peak 6171 from nnoeabs.peaks (8.69, 8.21, 120.81 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + H LEU 20 OK 100 100 100 100 2.5-2.9 6178=100, 6181/6167=41...(18) Violated in 0 structures by 0.00 A. Peak 6173 from nnoeabs.peaks (8.69, 8.69, 120.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 21 + H LYS 21 OK 100 100 - 100 H MET 76 + H MET 76 OK 70 70 - 100 Peak 6174 from nnoeabs.peaks (3.95, 8.69, 120.47 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 17 + H LYS 21 OK 99 100 100 99 4.5-5.3 7350=63, 259/6178=54...(16) HA GLU 72 + H MET 76 OK 79 80 100 98 3.8-4.6 7034/7049=54...(11) HA ARG 16 - H LYS 21 far 0 87 0 - 7.0-7.8 HA CYS 54 - H LYS 21 far 0 99 0 - 7.5-9.1 HA CYS 54 - H MET 76 far 0 82 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 6175 from nnoeabs.peaks (4.34, 8.69, 120.47 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 18 + H LYS 21 OK 100 100 100 100 3.2-3.6 309=81, 310/443=51...(18) HB2 SER 24 - H LYS 21 far 0 97 0 - 5.8-7.0 HA VAL 69 - H MET 76 far 0 80 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 6176 from nnoeabs.peaks (7.77, 8.69, 120.47 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + H LYS 21 OK 100 100 100 100 4.1-4.5 6152=83, 6151/6178=81...(13) HE1 HIS 23 - H LYS 21 far 0 78 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 6177 from nnoeabs.peaks (3.74, 8.69, 120.47 ppm; 4.65 A): 3 out of 6 assignments used, quality = 1.00: * HA ILE 19 + H LYS 21 OK 100 100 100 100 4.2-4.8 3.6/6178=75...(15) HA GLU 75 + H MET 76 OK 77 77 100 100 3.5-3.5 3.6=100 HA ALA 57 + H MET 76 OK 37 61 100 61 5.0-5.9 8346/2440=32...(3) HA LEU 35 - H LYS 21 far 0 90 0 - 6.2-7.3 HA ARG 36 - H LYS 21 far 0 99 0 - 6.7-8.3 HA LEU 35 - H MET 76 far 0 70 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6178 from nnoeabs.peaks (8.21, 8.69, 120.47 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 20 + H LYS 21 OK 100 100 100 100 2.5-2.9 6171=90, 6167/6181=38...(18) Violated in 0 structures by 0.00 A. Peak 6179 from nnoeabs.peaks (3.89, 8.69, 120.47 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 20 + H LYS 21 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 14 - H LYS 21 far 0 100 0 - 8.1-10.0 HA GLU 56 - H MET 76 far 0 79 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 6180 from nnoeabs.peaks (2.00, 8.69, 120.47 ppm; 3.17 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 20 + H LYS 21 OK 95 100 100 95 2.3-3.5 1.8/6181=45, 4.4=37...(19) HB2 LYS 21 + H LYS 21 OK 90 92 100 98 2.5-2.7 443=50, 1.8/455=46...(16) HB2 GLU 75 + H MET 76 OK 46 55 100 85 3.8-4.2 4.1=46, 1.8/7059=33...(8) HB ILE 19 - H LYS 21 far 0 92 0 - 4.8-5.2 HG12 ILE 19 - H LYS 21 far 0 93 0 - 5.8-6.5 HB2 GLU 14 - H LYS 21 far 0 100 0 - 9.4-10.7 HB3 HIS 4 - H LYS 21 far 0 83 0 - 9.8-27.2 Violated in 0 structures by 0.00 A. Peak 6181 from nnoeabs.peaks (1.37, 8.69, 120.47 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 20 + H LYS 21 OK 99 100 100 99 2.4-3.7 4.4=77, 6167/6178=57...(17) QB ALA 61 - H MET 76 far 0 59 0 - 6.9-8.5 HG3 LYS 37 - H MET 76 far 0 79 0 - 7.3-10.1 HG2 LYS 80 - H MET 76 far 0 50 0 - 8.9-10.3 HG3 LYS 37 - H LYS 21 far 0 97 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 6182 from nnoeabs.peaks (1.62, 8.69, 120.47 ppm; 3.19 A): 5 out of 11 assignments used, quality = 1.00: HD2 LYS 21 + H LYS 21 OK 98 99 100 99 2.5-3.7 3.0/6188=40, 3.6/443=34...(25) HD3 LYS 21 + H LYS 21 OK 98 99 100 98 3.0-4.6 3.0/6188=40, 3.6/443=34...(22) HB3 MET 76 + H MET 76 OK 79 81 100 97 3.4-3.6 4.0=52, 1.8/7063=46...(10) HG3 LYS 21 + H LYS 21 OK 59 60 100 98 2.0-3.5 1.8/6188=51, 2.9/443=40...(24) * HG LEU 20 + H LYS 21 OK 26 100 30 87 4.6-5.1 3.0/6181=37, 404/6178=25...(16) HD3 LYS 37 - H MET 76 far 0 79 0 - 6.9-8.9 HG12 ILE 38 - H MET 76 far 0 84 0 - 7.4-8.1 HG12 ILE 38 - H LYS 21 far 0 100 0 - 7.9-9.4 HB3 LEU 29 - H LYS 21 far 0 65 0 - 8.8-10.3 HG2 ARG 66 - H MET 76 far 0 82 0 - 9.5-14.5 HB2 LYS 51 - H LYS 21 far 0 93 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 6183 from nnoeabs.peaks (0.76, 8.69, 120.47 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 20 + H LYS 21 OK 99 100 100 99 4.2-4.9 380/3.6=62, 4.7=58...(22) QD1 ILE 22 + H LYS 21 OK 88 99 100 88 3.7-4.7 576/6194=47...(13) QD1 LEU 17 + H LYS 21 OK 59 63 100 94 3.2-4.8 3.9/7350=34, 7349=34...(21) QG2 ILE 38 + H MET 76 OK 41 84 70 70 4.7-5.9 7889/3.6=23...(10) QG2 ILE 38 - H LYS 21 far 0 100 0 - 6.3-7.4 QD2 LEU 20 - H MET 76 far 0 84 0 - 7.3-7.8 HG3 LYS 51 - H LYS 21 far 0 100 0 - 8.1-12.6 HG2 LYS 51 - H LYS 21 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 6184 from nnoeabs.peaks (0.72, 8.69, 120.47 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 20 + H LYS 21 OK 100 100 100 100 3.6-4.7 4.7=60, 381/3.6=60...(21) QD1 LEU 17 + H LYS 21 OK 89 90 100 98 3.2-4.8 7349=51, 289/7350=37...(20) QD1 LEU 20 - H MET 76 far 0 84 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 6185 from nnoeabs.peaks (3.62, 8.69, 120.47 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 21 + H LYS 21 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 22 - H LYS 21 far 0 97 0 - 5.1-5.5 HA ILE 38 - H MET 76 far 0 83 0 - 6.3-7.9 HA ILE 38 - H LYS 21 far 0 100 0 - 9.2-10.5 HA2 GLY 47 - H LYS 21 far 0 68 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.98, 8.69, 120.47 ppm; 2.98 A): 4 out of 8 assignments used, quality = 1.00: * HB2 LYS 21 + H LYS 21 OK 97 100 100 97 2.5-2.7 443=45, 1.8/455=39...(16) HB2 LEU 20 + H LYS 21 OK 85 92 100 92 2.3-3.5 1.8/6181=38, 4.4=31...(19) HB2 GLU 75 + H MET 76 OK 64 80 100 81 3.8-4.2 4.1=38, 1.8/7059=29...(10) HG2 GLU 75 + H MET 76 OK 52 69 95 80 1.9-4.7 1.8/7061=34, 2507/3.6=26...(10) HB ILE 19 - H LYS 21 far 0 100 0 - 4.8-5.2 HG12 ILE 19 - H LYS 21 far 0 100 0 - 5.8-6.5 HB2 GLU 14 - H LYS 21 far 0 97 0 - 9.4-10.7 HB3 HIS 4 - H LYS 21 far 0 100 0 - 9.8-27.2 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (1.79, 8.69, 120.47 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 21 + H LYS 21 OK 99 100 100 99 3.6-3.6 455=62, 1.8/443=59...(18) QE MET 76 + H MET 76 OK 77 80 100 96 3.1-4.8 3.4/2556=40, 2546/4.0=36...(10) HG2 ARG 25 - H LYS 21 far 0 99 0 - 5.8-9.8 HG3 ARG 25 - H LYS 21 far 0 100 0 - 6.1-9.7 HB2 ARG 66 - H MET 76 far 0 82 0 - 9.2-13.9 HG2 PRO 11 - H LYS 21 far 0 96 0 - 9.9-16.5 Violated in 13 structures by 0.03 A. Peak 6188 from nnoeabs.peaks (1.25, 8.69, 120.47 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 21 + H LYS 21 OK 100 100 100 100 1.9-3.9 466=68, 1.8/6189=62...(20) QG2 THR 70 - H MET 76 far 0 76 0 - 7.9-8.4 HG2 LYS 37 - H MET 76 far 0 46 0 - 8.0-10.2 HG2 LYS 37 - H LYS 21 far 0 63 0 - 9.7-14.2 Violated in 2 structures by 0.00 A. Peak 6189 from nnoeabs.peaks (1.59, 8.69, 120.47 ppm; 3.13 A): 2 out of 8 assignments used, quality = 0.99: * HG3 LYS 21 + H LYS 21 OK 99 100 100 99 2.0-3.5 1.8/6188=49, 2.9/443=39...(25) HB3 LEU 35 + H LYS 21 OK 45 97 60 77 3.8-4.9 3.1/7456=19, 433/3.0=14...(14) HG LEU 20 - H LYS 21 far 0 60 0 - 4.6-5.1 HD2 LYS 37 - H MET 76 far 0 83 0 - 6.0-10.4 HD3 LYS 37 - H MET 76 far 0 65 0 - 6.9-8.9 HG12 ILE 38 - H MET 76 far 0 48 0 - 7.4-8.1 HG12 ILE 38 - H LYS 21 far 0 65 0 - 7.9-9.4 HB3 LEU 29 - H LYS 21 far 0 100 0 - 8.8-10.3 Violated in 1 structures by 0.01 A. Peak 6190 from nnoeabs.peaks (1.63, 8.69, 120.47 ppm; 3.19 A): 4 out of 9 assignments used, quality = 1.00: * HD2 LYS 21 + H LYS 21 OK 99 100 100 99 2.5-3.7 3.0/6188=40, 3.6/443=34...(25) HD3 LYS 21 + H LYS 21 OK 98 100 100 98 3.0-4.6 3.0/6188=40, 3.6/443=34...(22) HB3 MET 76 + H MET 76 OK 82 84 100 97 3.4-3.6 4.0=52, 1.8/7063=46...(10) HG LEU 20 + H LYS 21 OK 26 99 30 87 4.6-5.1 3.0/6181=37, 404/6178=24...(16) HD3 LYS 37 - H MET 76 far 0 70 0 - 6.9-8.9 HG12 ILE 38 - H MET 76 far 0 80 0 - 7.4-8.1 HG12 ILE 38 - H LYS 21 far 0 99 0 - 7.9-9.4 HG2 ARG 66 - H MET 76 far 0 84 0 - 9.5-14.5 HB2 LYS 51 - H LYS 21 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 6191 from nnoeabs.peaks (1.63, 8.69, 120.47 ppm; 3.19 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 21 + H LYS 21 OK 99 100 100 99 2.5-3.7 3.0/6188=40, 3.6/443=34...(25) * HD3 LYS 21 + H LYS 21 OK 98 100 100 98 3.0-4.6 3.0/6188=40, 3.6/443=34...(22) HB3 MET 76 + H MET 76 OK 82 84 100 97 3.4-3.6 4.0=52, 1.8/7063=46...(10) HG LEU 20 + H LYS 21 OK 26 99 30 87 4.6-5.1 3.0/6181=37, 404/6178=24...(16) HD3 LYS 37 - H MET 76 far 0 70 0 - 6.9-8.9 HG12 ILE 38 - H MET 76 far 0 80 0 - 7.4-8.1 HG12 ILE 38 - H LYS 21 far 0 99 0 - 7.9-9.4 HG2 ARG 66 - H MET 76 far 0 84 0 - 9.5-14.5 HB2 LYS 51 - H LYS 21 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 6194 from nnoeabs.peaks (7.92, 8.69, 120.47 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + H LYS 21 OK 100 100 100 100 2.5-2.9 6201=88, 453/443=34...(18) H LYS 51 - H LYS 21 far 0 90 0 - 9.1-10.2 H THR 55 - H LYS 21 far 0 78 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 6195 from nnoeabs.peaks (8.14, 8.69, 120.47 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.99: * H HIS 23 + H LYS 21 OK 99 100 100 99 4.0-4.4 6224/6194=73...(14) H SER 24 + H LYS 21 OK 56 63 100 89 4.6-5.0 6239/3.6=40, 4.6/6222=37...(11) H ALA 39 - H LYS 21 far 0 96 0 - 7.0-8.0 H ALA 39 - H MET 76 far 0 76 0 - 9.7-10.9 H ALA 15 - H LYS 21 far 0 100 0 - 9.7-10.6 H VAL 53 - H LYS 21 far 0 57 0 - 9.8-10.7 H VAL 53 - H MET 76 far 0 42 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6196 from nnoeabs.peaks (7.92, 7.92, 119.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + H ILE 22 OK 100 100 - 100 Peak 6197 from nnoeabs.peaks (4.34, 7.92, 119.44 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 18 + H ILE 22 OK 100 100 100 100 3.9-4.4 6175/6194=83, 310/453=75...(12) HB2 SER 24 + H ILE 22 OK 68 97 75 94 6.4-7.2 615/3.6=71, 4.1/6241=52...(5) Violated in 0 structures by 0.00 A. Peak 6198 from nnoeabs.peaks (3.74, 7.92, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 19 + H ILE 22 OK 100 100 100 100 3.3-3.9 332=91, 333/6212=67...(14) HA LEU 35 - H ILE 22 far 0 90 0 - 8.7-9.9 HA ARG 36 - H ILE 22 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (8.21, 7.92, 119.44 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 20 + H ILE 22 OK 100 100 100 100 4.1-4.6 6178/6194=86...(11) Violated in 0 structures by 0.00 A. Peak 6201 from nnoeabs.peaks (8.69, 7.92, 119.44 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + H ILE 22 OK 100 100 100 100 2.5-2.9 6194=100, 443/453=38...(18) Violated in 0 structures by 0.00 A. Peak 6202 from nnoeabs.peaks (3.62, 7.92, 119.44 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 21 + H ILE 22 OK 99 100 100 99 3.5-3.6 3.6=99 HA ILE 22 + H ILE 22 OK 97 97 100 100 2.8-2.8 3.0=100 HA2 GLY 47 - H ILE 22 far 0 68 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 6203 from nnoeabs.peaks (1.98, 7.92, 119.44 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 21 + H ILE 22 OK 99 100 100 99 2.2-2.7 453=59, 2.9/6206=49...(13) HB2 LEU 20 + H ILE 22 OK 37 92 50 80 5.0-5.9 4.4/6194=41, 4.0/6199=30...(9) HB ILE 19 - H ILE 22 far 0 100 0 - 5.4-6.2 HG12 ILE 19 - H ILE 22 far 0 100 0 - 5.7-6.3 HB3 HIS 4 - H ILE 22 far 0 100 0 - 7.7-27.6 Violated in 0 structures by 0.00 A. Peak 6204 from nnoeabs.peaks (1.79, 7.92, 119.44 ppm; 3.79 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + H ILE 22 OK 99 100 100 99 3.3-3.8 4.6=54, 1.8/453=54...(14) HG3 ARG 25 + H ILE 22 OK 56 100 70 80 4.1-7.7 ~542=22, ~541=22...(12) HG2 ARG 25 + H ILE 22 OK 55 99 70 80 4.0-7.7 ~542=22, ~541=22...(11) Violated in 0 structures by 0.00 A. Peak 6205 from nnoeabs.peaks (1.25, 7.92, 119.44 ppm; 5.74 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 21 + H ILE 22 OK 100 100 100 100 4.1-5.2 1.8/6206=100, 432/3.6=93...(12) Violated in 0 structures by 0.00 A. Peak 6206 from nnoeabs.peaks (1.59, 7.92, 119.44 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.98: * HG3 LYS 21 + H ILE 22 OK 98 100 100 98 4.0-5.0 2.9/453=61, 4.7/6194=51...(13) HB3 LEU 35 - H ILE 22 far 0 97 0 - 6.3-7.7 HG LEU 20 - H ILE 22 far 0 60 0 - 6.4-6.9 HB3 LEU 29 - H ILE 22 far 0 100 0 - 9.9-10.9 Violated in 6 structures by 0.04 A. Peak 6207 from nnoeabs.peaks (1.63, 7.92, 119.44 ppm; 3.74 A): 2 out of 4 assignments used, quality = 0.97: * HD2 LYS 21 + H ILE 22 OK 84 100 100 84 4.1-4.9 3.6/453=39, 3.0/6205=27...(9) HD3 LYS 21 + H ILE 22 OK 82 100 100 82 3.9-5.2 3.6/453=39, 3.0/6205=27...(8) HG LEU 20 - H ILE 22 far 0 99 0 - 6.4-6.9 HB2 LYS 51 - H ILE 22 far 0 99 0 - 9.4-11.8 Violated in 19 structures by 0.12 A. Peak 6208 from nnoeabs.peaks (1.63, 7.92, 119.44 ppm; 3.74 A): 2 out of 4 assignments used, quality = 0.97: HD2 LYS 21 + H ILE 22 OK 84 100 100 84 4.1-4.9 3.6/453=39, 3.0/6205=27...(9) * HD3 LYS 21 + H ILE 22 OK 82 100 100 82 3.9-5.2 3.6/453=39, 3.0/6205=27...(8) HG LEU 20 - H ILE 22 far 0 99 0 - 6.4-6.9 HB2 LYS 51 - H ILE 22 far 0 99 0 - 9.4-11.8 Violated in 19 structures by 0.12 A. Peak 6211 from nnoeabs.peaks (3.61, 7.92, 119.44 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 22 + H ILE 22 OK 100 100 100 100 2.8-2.8 3.0=100 HA LYS 21 + H ILE 22 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6212 from nnoeabs.peaks (1.73, 7.92, 119.44 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + H ILE 22 OK 100 100 100 100 2.5-2.7 544=78, 562/6214=55...(17) Violated in 0 structures by 0.00 A. Peak 6213 from nnoeabs.peaks (0.39, 7.92, 119.44 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + H ILE 22 OK 100 100 100 100 3.7-3.8 4.0=97, 2.1/6212=86...(16) Violated in 0 structures by 0.00 A. Peak 6214 from nnoeabs.peaks (1.66, 7.92, 119.44 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 22 + H ILE 22 OK 100 100 100 100 2.0-3.6 560=81, 562/6212=66...(17) HD3 LYS 26 - H ILE 22 far 0 99 0 - 8.0-10.6 HD2 LYS 26 - H ILE 22 far 0 99 0 - 8.8-11.4 HB2 LYS 26 - H ILE 22 far 0 63 0 - 9.2-10.9 HB2 LYS 51 - H ILE 22 far 0 71 0 - 9.4-11.8 Violated in 1 structures by 0.01 A. Peak 6215 from nnoeabs.peaks (1.01, 7.92, 119.44 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 22 + H ILE 22 OK 100 100 100 100 2.2-3.7 1.8/6214=84, 568=82...(17) QG2 ILE 19 + H ILE 22 OK 91 97 100 94 4.5-5.0 3.2/6198=48...(11) QG1 VAL 50 - H ILE 22 far 5 90 5 - 5.3-7.5 QD1 LEU 29 - H ILE 22 far 0 97 0 - 5.9-6.7 HG13 ILE 38 - H ILE 22 far 0 87 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6216 from nnoeabs.peaks (0.76, 7.92, 119.44 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + H ILE 22 OK 100 100 100 100 2.2-3.2 576=98, 2.1/6214=84...(22) QD1 LEU 17 - H ILE 22 poor 20 78 25 - 5.4-7.2 QD2 LEU 20 - H ILE 22 far 5 99 5 - 5.4-6.9 HG3 LYS 51 - H ILE 22 far 0 100 0 - 7.7-12.4 QG2 ILE 38 - H ILE 22 far 0 99 0 - 8.3-9.6 HG2 LYS 51 - H ILE 22 far 0 99 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 6217 from nnoeabs.peaks (8.14, 7.92, 119.44 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * H HIS 23 + H ILE 22 OK 100 100 100 100 2.6-2.9 6224=100, 6226/6212=56...(13) H SER 24 + H ILE 22 OK 55 63 100 87 3.7-4.0 4.6/6224=36, 551/6212=18...(15) H ALA 39 - H ILE 22 far 0 96 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6218 from nnoeabs.peaks (8.16, 7.92, 119.44 ppm; 3.70 A): 2 out of 2 assignments used, quality = 0.96: * H SER 24 + H ILE 22 OK 91 100 100 91 3.7-4.0 4.6/6224=36, 7525/4.0=28...(15) H HIS 23 + H ILE 22 OK 60 63 100 96 2.6-2.9 6224=63, 4.4/6212=42...(12) Violated in 0 structures by 0.00 A. Peak 6219 from nnoeabs.peaks (8.14, 8.14, 116.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 23 + H HIS 23 OK 100 100 - 100 Peak 6220 from nnoeabs.peaks (3.74, 8.14, 116.28 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 19 + H HIS 23 OK 100 100 100 100 3.5-4.3 333/6226=79...(11) HA LEU 35 - H HIS 23 far 0 90 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 6221 from nnoeabs.peaks (3.89, 8.14, 116.28 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 20 + H HIS 23 OK 97 100 100 97 3.5-4.1 383=63, 6239/4.6=51...(10) HA2 GLY 52 - H HIS 23 far 0 90 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 6222 from nnoeabs.peaks (8.69, 8.14, 116.28 ppm; 5.82 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + H HIS 23 OK 100 100 100 100 4.0-4.4 6194/6224=93...(15) Violated in 0 structures by 0.00 A. Peak 6223 from nnoeabs.peaks (3.62, 8.14, 116.28 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 22 + H HIS 23 OK 97 97 100 100 3.5-3.6 3.6=100 * HA LYS 21 + H HIS 23 OK 91 100 100 91 4.1-4.9 3.6/6224=66, 3.0/6222=39...(8) HA2 GLY 47 - H HIS 23 far 0 68 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 6224 from nnoeabs.peaks (7.92, 8.14, 116.28 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * H ILE 22 + H HIS 23 OK 99 100 100 99 2.6-2.9 6217=64, 6212/6226=56...(13) H LYS 51 - H HIS 23 far 0 90 0 - 7.5-8.9 H THR 55 - H HIS 23 far 0 78 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6225 from nnoeabs.peaks (3.61, 8.14, 116.28 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 22 + H HIS 23 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 21 + H HIS 23 OK 90 97 100 92 4.1-4.9 3.6/6224=69, 3.0/6222=41...(8) Violated in 0 structures by 0.00 A. Peak 6226 from nnoeabs.peaks (1.73, 8.14, 116.28 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.99: * HB ILE 22 + H HIS 23 OK 99 100 100 99 2.3-2.8 2.1/6227=56, 551=53...(15) Violated in 0 structures by 0.00 A. Peak 6227 from nnoeabs.peaks (0.39, 8.14, 116.28 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + H HIS 23 OK 100 100 100 100 3.2-3.7 2.1/6226=79, 4.3=72...(16) Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (1.66, 8.14, 116.28 ppm; 5.06 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 22 + H HIS 23 OK 100 100 100 100 4.2-5.1 562/6226=97...(12) HD3 LYS 26 - H HIS 23 far 10 99 10 - 6.1-9.3 HD2 LYS 26 - H HIS 23 far 0 99 0 - 7.0-9.7 HB2 LYS 26 - H HIS 23 far 0 63 0 - 7.2-9.3 HB2 LYS 51 - H HIS 23 far 0 71 0 - 7.5-9.8 QB ALA 77 - H HIS 23 far 0 99 0 - 9.4-10.6 Violated in 1 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (1.01, 8.14, 116.28 ppm; 4.43 A): 3 out of 5 assignments used, quality = 1.00: * HG13 ILE 22 + H HIS 23 OK 100 100 100 100 4.3-5.2 2.9/6226=81, 537/3.6=72...(13) QG2 ILE 19 + H HIS 23 OK 95 97 100 98 3.6-4.2 3.2/6220=54...(14) QG1 VAL 50 + H HIS 23 OK 60 90 95 70 4.6-7.1 7429/6221=24...(10) QD1 LEU 29 - H HIS 23 far 0 97 0 - 6.2-6.8 HG13 ILE 38 - H HIS 23 far 0 87 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 6230 from nnoeabs.peaks (0.76, 8.14, 116.28 ppm; 4.61 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + H HIS 23 OK 100 100 100 100 3.4-4.5 578/6226=80, 579/6227=79...(18) QD2 LEU 20 + H HIS 23 OK 41 99 45 92 4.6-6.7 380/6221=62, 4.7/6222=35...(12) HG3 LYS 51 - H HIS 23 far 15 100 15 - 5.9-9.9 QD1 LEU 17 - H HIS 23 far 0 78 0 - 6.8-8.3 HG2 LYS 51 - H HIS 23 far 0 99 0 - 6.8-10.0 QG2 ILE 38 - H HIS 23 far 0 99 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 6231 from nnoeabs.peaks (4.49, 8.14, 116.28 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 23 + H HIS 23 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 26 - H HIS 23 far 0 87 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6232 from nnoeabs.peaks (3.31, 8.14, 116.28 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.98: HB3 HIS 23 + H HIS 23 OK 84 100 100 84 2.2-3.6 4.0=60, 1.8/595=19...(11) * HB2 HIS 23 + H HIS 23 OK 84 100 100 84 2.2-3.6 4.0=60, 1.8/595=19...(11) Violated in 0 structures by 0.00 A. Peak 6233 from nnoeabs.peaks (3.31, 8.14, 116.28 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.98: * HB3 HIS 23 + H HIS 23 OK 84 100 100 84 2.2-3.6 4.0=60, 1.8/595=19...(11) HB2 HIS 23 + H HIS 23 OK 84 100 100 84 2.2-3.6 4.0=60, 1.8/595=19...(11) Violated in 0 structures by 0.00 A. Peak 6234 from nnoeabs.peaks (7.16, 8.14, 116.28 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: H ARG 25 + H HIS 23 OK 97 100 100 97 3.8-4.1 6257=60, 6247/4.6=41...(16) * HD2 HIS 23 + H HIS 23 OK 92 100 100 92 3.3-4.3 7378/6220=32, 6.0=28...(12) HZ PHE 74 - H HIS 23 far 15 98 15 - 5.1-6.6 QD PHE 74 - H HIS 23 far 0 97 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (8.16, 8.14, 116.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H HIS 23 + H HIS 23 OK 63 63 - 100 Reference assignment not found: H SER 24 - H HIS 23 Peak 6237 from nnoeabs.peaks (7.16, 8.14, 116.28 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 25 + H HIS 23 OK 97 100 100 97 3.8-4.1 6257=60, 6247/4.6=41...(16) HD2 HIS 23 + H HIS 23 OK 92 100 100 92 3.3-4.3 7378/6220=32, 6.0=28...(12) HZ PHE 74 - H HIS 23 far 15 99 15 - 5.1-6.6 QD PHE 74 - H HIS 23 far 0 98 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6238 from nnoeabs.peaks (8.16, 8.16, 113.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 24 + H SER 24 OK 100 100 - 100 Peak 6239 from nnoeabs.peaks (3.89, 8.16, 113.76 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.83: * HA LEU 20 + H SER 24 OK 83 100 100 83 4.3-5.2 6221/4.6=41, 385/4.7=21...(9) Violated in 19 structures by 0.38 A. Peak 6240 from nnoeabs.peaks (3.62, 8.16, 113.76 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 21 + H SER 24 OK 97 100 100 97 3.3-3.7 8975/7512=55...(14) HA ILE 22 + H SER 24 OK 92 97 100 94 3.7-3.9 3.0/6218=38, 540/6247=37...(14) Violated in 0 structures by 0.00 A. Peak 6241 from nnoeabs.peaks (7.92, 8.16, 113.76 ppm; 5.89 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + H SER 24 OK 100 100 100 100 3.7-4.0 6224/4.6=83, 4.0/7525=72...(16) H THR 55 - H SER 24 far 0 78 0 - 7.8-9.1 H LYS 51 - H SER 24 far 0 90 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6242 from nnoeabs.peaks (3.61, 8.16, 113.76 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 22 + H SER 24 OK 96 100 100 96 3.7-3.9 540/6247=41, 3.0/6218=40...(14) HA LYS 21 + H SER 24 OK 95 97 100 98 3.3-3.7 8975/7512=57...(15) Violated in 0 structures by 0.00 A. Peak 6243 from nnoeabs.peaks (8.14, 8.16, 113.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H SER 24 + H SER 24 OK 63 63 - 100 Reference assignment not found: H HIS 23 - H SER 24 Peak 6244 from nnoeabs.peaks (4.49, 8.16, 113.76 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 23 + H SER 24 OK 100 100 100 100 3.2-3.4 3.6=100 HA LYS 26 - H SER 24 far 0 87 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 6245 from nnoeabs.peaks (3.31, 8.16, 113.76 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.98: HB3 HIS 23 + H SER 24 OK 88 100 100 88 3.2-4.2 4.7=62, 1.8/609=24...(11) * HB2 HIS 23 + H SER 24 OK 87 100 100 87 3.1-4.2 4.7=62, 1.8/609=24...(11) Violated in 0 structures by 0.00 A. Peak 6246 from nnoeabs.peaks (3.31, 8.16, 113.76 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.98: * HB3 HIS 23 + H SER 24 OK 88 100 100 88 3.2-4.2 4.7=62, 1.8/609=24...(11) HB2 HIS 23 + H SER 24 OK 87 100 100 87 3.1-4.2 4.7=62, 1.8/609=24...(11) Violated in 0 structures by 0.00 A. Peak 6247 from nnoeabs.peaks (7.16, 8.16, 113.76 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.98: H ARG 25 + H SER 24 OK 98 100 100 98 2.0-2.2 6259=67, 2.9/7516=32...(22) HZ PHE 74 - H SER 24 poor 12 98 30 40 3.8-5.4 626/6251=10, 620/6250=8...(9) ! HD2 HIS 23 - H SER 24 far 0 100 0 - 5.5-6.2 QD PHE 74 - H SER 24 far 0 97 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 6249 from nnoeabs.peaks (4.74, 8.16, 113.76 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 24 + H SER 24 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 29 - H SER 24 far 0 97 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (4.35, 8.16, 113.76 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * HB2 SER 24 + H SER 24 OK 99 100 100 99 3.0-3.7 1.8/6251=75, 4.1=73...(11) HA ASP 18 - H SER 24 far 0 97 0 - 7.4-7.9 HA MET 27 - H SER 24 far 0 60 0 - 7.5-7.9 Violated in 16 structures by 0.04 A. Peak 6251 from nnoeabs.peaks (4.06, 8.16, 113.76 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: * HB3 SER 24 + H SER 24 OK 99 100 100 99 2.4-3.7 1.8/6250=71, 4.1=69...(12) Violated in 1 structures by 0.00 A. Peak 6252 from nnoeabs.peaks (7.16, 8.16, 113.76 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.98: * H ARG 25 + H SER 24 OK 98 100 100 98 2.0-2.2 6259=67, 2.9/7516=32...(22) HZ PHE 74 - H SER 24 poor 12 99 30 40 3.8-5.4 626/6251=10, 620/6250=8...(9) HD2 HIS 23 - H SER 24 far 0 100 0 - 5.5-6.2 QD PHE 74 - H SER 24 far 0 98 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 6254 from nnoeabs.peaks (7.16, 7.16, 122.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 25 + H ARG 25 OK 100 100 - 100 Peak 6255 from nnoeabs.peaks (3.62, 7.16, 122.44 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: HA ILE 22 + H ARG 25 OK 97 97 100 99 3.2-3.7 540=63, 542/6265=52...(15) * HA LYS 21 + H ARG 25 OK 92 100 100 92 4.2-4.7 8975/7515=47, 615/4.3=39...(10) Violated in 0 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (3.61, 7.16, 122.44 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 22 + H ARG 25 OK 100 100 100 100 3.2-3.7 540=68, 542/6265=55...(15) HA LYS 21 + H ARG 25 OK 90 97 100 92 4.2-4.7 8975/7515=47, 615/4.3=39...(10) Violated in 0 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (8.14, 7.16, 122.44 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.96: * H HIS 23 + H ARG 25 OK 89 100 100 89 3.8-4.1 6237=34, 4.6/6247=30...(14) H SER 24 + H ARG 25 OK 60 63 100 96 2.0-2.2 6247=56, 7516/2.9=25...(23) Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (4.49, 7.16, 122.44 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.99: * HA HIS 23 + H ARG 25 OK 97 100 100 97 3.8-4.1 3.6/6247=65, 3.0/6257=46...(11) HA LYS 26 + H ARG 25 OK 81 87 100 94 5.2-5.5 3.0/6270=72, 3.6/7530=45...(8) Violated in 0 structures by 0.00 A. Peak 6259 from nnoeabs.peaks (8.16, 7.16, 122.44 ppm; 3.04 A): 2 out of 2 assignments used, quality = 0.99: * H SER 24 + H ARG 25 OK 99 100 100 99 2.0-2.2 6247=82, 7516/2.9=30...(22) H HIS 23 + H ARG 25 OK 48 63 100 77 3.8-4.1 4.6/6247=23, 3.6/540=22...(15) Violated in 0 structures by 0.00 A. Peak 6260 from nnoeabs.peaks (4.74, 7.16, 122.44 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 24 + H ARG 25 OK 100 100 100 100 3.3-3.4 3.6=100 HA LEU 29 - H ARG 25 far 0 97 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 6261 from nnoeabs.peaks (4.35, 7.16, 122.44 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 24 + H ARG 25 OK 100 100 100 100 4.0-4.6 4.3=100 HA MET 27 - H ARG 25 far 0 60 0 - 6.7-7.2 HA ASP 18 - H ARG 25 far 0 97 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 6262 from nnoeabs.peaks (4.06, 7.16, 122.44 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 24 + H ARG 25 OK 100 100 100 100 3.1-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 6263 from nnoeabs.peaks (4.18, 7.16, 122.44 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 25 + H ARG 25 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6264 from nnoeabs.peaks (1.92, 7.16, 122.44 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: * HB2 ARG 25 + H ARG 25 OK 98 100 100 98 3.2-3.6 1.8/6265=75, 637=53...(14) HB VAL 69 - H ARG 25 far 0 78 0 - 8.6-9.7 HB ILE 33 - H ARG 25 far 0 87 0 - 9.1-12.0 Violated in 20 structures by 0.34 A. Peak 6265 from nnoeabs.peaks (2.03, 7.16, 122.44 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.97: * HB3 ARG 25 + H ARG 25 OK 97 100 100 97 2.1-2.8 1.8/6264=62, 647=54...(16) HB3 LYS 26 - H ARG 25 far 0 90 0 - 4.8-6.4 HB3 MET 27 - H ARG 25 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 6266 from nnoeabs.peaks (1.80, 7.16, 122.44 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + H ARG 25 OK 98 100 100 98 2.0-4.4 2.9/6265=55, 2.9/6264=51...(21) HG3 ARG 25 + H ARG 25 OK 98 100 100 98 1.9-3.9 2.9/6265=55, 2.9/6264=51...(21) HB3 LYS 21 - H ARG 25 far 0 99 0 - 5.0-5.7 Violated in 1 structures by 0.01 A. Peak 6267 from nnoeabs.peaks (1.80, 7.16, 122.44 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + H ARG 25 OK 98 100 100 98 1.9-3.9 2.9/6265=55, 2.9/6264=51...(21) HG2 ARG 25 + H ARG 25 OK 98 100 100 98 2.0-4.4 2.9/6265=55, 2.9/6264=51...(21) HB3 LYS 21 - H ARG 25 far 0 100 0 - 5.0-5.7 Violated in 1 structures by 0.01 A. Peak 6268 from nnoeabs.peaks (3.22, 7.16, 122.44 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 25 + H ARG 25 OK 100 100 100 100 2.5-5.3 3.8/6265=80, 3.8/6264=77...(20) HD3 ARG 25 + H ARG 25 OK 100 100 100 100 3.6-4.8 3.8/6265=80, 3.8/6264=77...(20) Violated in 0 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (3.22, 7.16, 122.44 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + H ARG 25 OK 100 100 100 100 2.5-5.3 3.8/6265=80, 3.8/6264=77...(20) * HD3 ARG 25 + H ARG 25 OK 100 100 100 100 3.6-4.8 3.8/6265=80, 3.8/6264=77...(20) Violated in 0 structures by 0.00 A. Peak 6270 from nnoeabs.peaks (8.06, 7.16, 122.44 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + H ARG 25 OK 100 100 100 100 2.6-3.0 6276=85, 6275/3.6=48...(20) Violated in 0 structures by 0.00 A. Peak 6271 from nnoeabs.peaks (8.06, 8.06, 115.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + H LYS 26 OK 100 100 - 100 Peak 6273 from nnoeabs.peaks (4.49, 8.06, 115.31 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.96: HA LYS 26 + H LYS 26 OK 87 87 100 100 2.8-2.9 3.0=100 * HA HIS 23 + H LYS 26 OK 72 100 100 72 4.2-5.0 3.6/6274=32...(12) Violated in 0 structures by 0.00 A. Peak 6274 from nnoeabs.peaks (8.16, 8.06, 115.31 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * H SER 24 + H LYS 26 OK 99 100 100 99 4.0-4.6 3.0/6275=78...(10) H HIS 23 + H LYS 26 OK 25 63 70 57 5.8-6.3 3.0/6273=35...(3) Violated in 0 structures by 0.00 A. Peak 6275 from nnoeabs.peaks (4.74, 8.06, 115.31 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.77: * HA SER 24 + H LYS 26 OK 77 100 100 77 3.3-4.7 3.6/6270=51, 3.0/6274=36...(5) HA LEU 29 - H LYS 26 far 0 97 0 - 8.8-9.6 Violated in 10 structures by 0.22 A. Peak 6276 from nnoeabs.peaks (7.16, 8.06, 115.31 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 25 + H LYS 26 OK 100 100 100 100 2.6-3.0 6270=100, 3.6/6275=53...(20) HZ PHE 74 - H LYS 26 far 0 99 0 - 7.1-8.4 HD2 HIS 23 - H LYS 26 far 0 100 0 - 8.6-9.3 QD PHE 74 - H LYS 26 far 0 98 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6277 from nnoeabs.peaks (4.18, 8.06, 115.31 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 25 + H LYS 26 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6278 from nnoeabs.peaks (1.92, 8.06, 115.31 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 25 + H LYS 26 OK 100 100 100 100 2.7-4.3 4.4=100 HB VAL 69 - H LYS 26 far 0 78 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (2.03, 8.06, 115.31 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 25 + H LYS 26 OK 96 100 100 96 2.1-3.9 4.4=65, 6265/6270=58...(13) HB3 LYS 26 + H LYS 26 OK 90 90 100 99 2.4-3.7 4.0=82, 1.8/704=70...(16) HB3 MET 27 - H LYS 26 far 0 100 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 6280 from nnoeabs.peaks (1.80, 8.06, 115.31 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 25 + H LYS 26 OK 98 100 100 98 2.4-5.2 4.8/6270=53, 2.9/6279=41...(12) * HG2 ARG 25 + H LYS 26 OK 97 100 100 97 2.6-5.2 4.8/6270=53, 2.9/6279=41...(12) HB3 LYS 21 - H LYS 26 far 0 99 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6281 from nnoeabs.peaks (1.80, 8.06, 115.31 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + H LYS 26 OK 98 100 100 98 2.4-5.2 4.8/6270=53, 2.9/6279=41...(12) HG2 ARG 25 + H LYS 26 OK 97 100 100 97 2.6-5.2 4.8/6270=53, 2.9/6279=41...(12) HB3 LYS 21 - H LYS 26 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (4.47, 8.06, 115.31 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 26 + H LYS 26 OK 100 100 100 100 2.8-2.9 3.0=100 HA HIS 23 + H LYS 26 OK 57 89 100 64 4.2-5.0 3.6/6274=29...(12) Violated in 0 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (1.69, 8.06, 115.31 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + H LYS 26 OK 97 100 100 97 2.5-3.7 704=75, 4.3/6295=39...(16) HD2 LYS 26 + H LYS 26 OK 77 81 100 96 3.5-5.0 3.7/704=40, 3.0/6287=26...(24) HD3 LYS 26 + H LYS 26 OK 71 78 95 96 3.3-5.2 3.7/704=40, 3.0/6287=26...(23) HG12 ILE 22 - H LYS 26 far 0 63 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (2.05, 8.06, 115.31 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 26 + H LYS 26 OK 100 100 100 100 2.4-3.7 4.0=90, 1.8/704=74...(15) HB3 ARG 25 + H LYS 26 OK 87 90 100 96 2.1-3.9 4.4=71, 6265/6270=49...(16) HB3 MET 27 - H LYS 26 far 4 83 5 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 6287 from nnoeabs.peaks (1.41, 8.06, 115.31 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 26 + H LYS 26 OK 99 100 100 99 1.9-4.1 2.9/704=56, 4.7=52...(27) HG3 LYS 26 + H LYS 26 OK 99 100 100 99 1.9-3.6 2.9/704=56, 4.7=52...(27) HG LEU 35 - H LYS 26 far 0 95 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6288 from nnoeabs.peaks (1.41, 8.06, 115.31 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 26 + H LYS 26 OK 99 100 100 99 1.9-4.1 2.9/704=56, 4.7=52...(27) * HG3 LYS 26 + H LYS 26 OK 99 100 100 99 1.9-3.6 2.9/704=56, 4.7=52...(27) HG LEU 35 - H LYS 26 far 0 95 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6289 from nnoeabs.peaks (1.67, 8.06, 115.31 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * HD2 LYS 26 + H LYS 26 OK 96 100 100 96 3.5-5.0 3.7/704=40, 3.0/6287=26...(24) HD3 LYS 26 + H LYS 26 OK 91 100 95 96 3.3-5.2 3.7/704=40, 3.0/6287=26...(24) HB2 LYS 26 + H LYS 26 OK 78 81 100 97 2.5-3.7 4.0=69, 4.3/6295=39...(15) HG12 ILE 22 - H LYS 26 far 0 99 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 6290 from nnoeabs.peaks (1.67, 8.06, 115.31 ppm; 4.03 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 26 + H LYS 26 OK 99 100 100 99 3.5-5.0 3.7/704=52, 3.0/6287=32...(24) * HD3 LYS 26 + H LYS 26 OK 99 100 100 99 3.3-5.2 3.7/704=52, 3.0/6287=32...(24) HB2 LYS 26 + H LYS 26 OK 78 78 100 99 2.5-3.7 4.0=99 HG12 ILE 22 - H LYS 26 far 0 99 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 6293 from nnoeabs.peaks (7.62, 8.06, 115.31 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H MET 27 + H LYS 26 OK 100 100 100 100 2.1-2.9 6295=100, 7554/3.6=39...(14) Violated in 0 structures by 0.00 A. Peak 6294 from nnoeabs.peaks (7.62, 7.62, 119.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 27 + H MET 27 OK 100 100 - 100 Peak 6295 from nnoeabs.peaks (8.06, 7.62, 119.04 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 26 + H MET 27 OK 98 100 100 98 2.1-2.9 6293=84, 3.6/7554=34...(14) Violated in 0 structures by 0.00 A. Peak 6296 from nnoeabs.peaks (4.47, 7.62, 119.04 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 26 + H MET 27 OK 100 100 100 100 3.4-3.6 3.6=100 HA HIS 23 - H MET 27 far 4 89 5 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (1.69, 7.62, 119.04 ppm; 4.24 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + H MET 27 OK 99 100 100 99 2.4-4.1 4.3=95, 704/6295=61...(8) HD2 LYS 26 + H MET 27 OK 47 81 75 78 2.4-6.0 6.0/6295=32, 3.7/6298=28...(6) HD3 LYS 26 + H MET 27 OK 34 78 55 79 3.2-6.4 6.0/6295=32, 3.7/6298=28...(6) HG12 ILE 22 - H MET 27 far 0 63 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (2.05, 7.62, 119.04 ppm; 3.57 A): 3 out of 3 assignments used, quality = 0.99: * HB3 LYS 26 + H MET 27 OK 92 100 100 92 2.3-4.2 4.3=56, 4.0/6295=43...(10) HB3 MET 27 + H MET 27 OK 82 83 100 100 3.3-3.5 1.8/6306=81, 4.0=72...(14) HB3 ARG 25 + H MET 27 OK 29 90 40 79 4.5-6.2 3.0/7554=44, 4.4/6295=38...(6) Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (1.41, 7.62, 119.04 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 26 + H MET 27 OK 98 100 100 98 2.2-5.2 4.7/6295=68, 2.9/6297=44...(9) * HG2 LYS 26 + H MET 27 OK 98 100 100 98 3.1-5.2 4.7/6295=68, 2.9/6297=44...(9) QB ALA 61 - H MET 27 far 0 95 0 - 8.6-9.7 HG LEU 35 - H MET 27 far 0 95 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 6300 from nnoeabs.peaks (1.41, 7.62, 119.04 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 26 + H MET 27 OK 98 100 100 98 2.2-5.2 4.7/6295=68, 2.9/6297=44...(9) HG2 LYS 26 + H MET 27 OK 98 100 100 98 3.1-5.2 4.7/6295=68, 2.9/6297=44...(9) QB ALA 61 - H MET 27 far 0 95 0 - 8.6-9.7 HG LEU 35 - H MET 27 far 0 95 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (1.67, 7.62, 119.04 ppm; 4.24 A): 3 out of 4 assignments used, quality = 0.96: HB2 LYS 26 + H MET 27 OK 80 81 100 99 2.4-4.1 4.3=95, 4.0/6295=60...(7) * HD2 LYS 26 + H MET 27 OK 60 100 75 80 2.4-6.0 6.0/6295=32, 3.7/6298=28...(6) HD3 LYS 26 + H MET 27 OK 44 100 55 80 3.2-6.4 6.0/6295=32, 3.7/6298=28...(6) HG12 ILE 22 - H MET 27 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6302 from nnoeabs.peaks (1.67, 7.62, 119.04 ppm; 4.64 A): 3 out of 4 assignments used, quality = 0.99: HD2 LYS 26 + H MET 27 OK 86 100 100 86 2.4-6.0 6.0/6295=40, 3.7/6298=33...(6) HB2 LYS 26 + H MET 27 OK 78 78 100 100 2.4-4.1 4.3=100 * HD3 LYS 26 + H MET 27 OK 74 100 85 87 3.2-6.4 6.0/6295=40, 3.7/6298=33...(6) HG12 ILE 22 - H MET 27 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (4.33, 7.62, 119.04 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 27 + H MET 27 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 24 + H MET 27 OK 33 60 75 73 4.2-5.6 4.3/7530=24, 1.8/7555=20...(8) HA VAL 69 - H MET 27 far 0 98 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6306 from nnoeabs.peaks (2.13, 7.62, 119.04 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.95: * HB2 MET 27 + H MET 27 OK 95 100 100 95 2.1-2.3 4.0=55, 1.8/6307=32...(15) Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (2.03, 7.62, 119.04 ppm; 3.47 A): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 27 + H MET 27 OK 99 100 100 99 3.3-3.5 1.8/6306=77, 4.0=66...(14) HB3 LYS 26 + H MET 27 OK 75 83 100 91 2.3-4.2 4.3=52, 4.0/6295=40...(10) HB3 ARG 25 + H MET 27 OK 23 100 30 77 4.5-6.2 3.0/7554=41, 4.4/6295=36...(6) Violated in 0 structures by 0.00 A. Peak 6308 from nnoeabs.peaks (2.54, 7.62, 119.04 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: HG3 MET 27 + H MET 27 OK 98 100 100 98 2.9-4.4 2.8/6306=52, 3.3/6310=43...(19) * HG2 MET 27 + H MET 27 OK 97 100 100 97 3.4-4.4 2.8/6306=52, 3.3/6310=43...(16) HG2 MET 59 - H MET 27 far 0 100 0 - 9.8-15.3 Violated in 9 structures by 0.01 A. Peak 6309 from nnoeabs.peaks (2.54, 7.62, 119.04 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 27 + H MET 27 OK 98 100 100 98 2.9-4.4 2.8/6306=52, 3.3/6310=43...(19) HG2 MET 27 + H MET 27 OK 97 100 100 97 3.4-4.4 2.8/6306=52, 3.3/6310=43...(16) HG2 MET 59 - H MET 27 far 0 99 0 - 9.8-15.3 Violated in 9 structures by 0.01 A. Peak 6310 from nnoeabs.peaks (2.10, 7.62, 119.04 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.98: * QE MET 27 + H MET 27 OK 98 100 100 98 3.6-3.8 835/4.0=52, 799/2.9=46...(15) Violated in 20 structures by 0.21 A. Peak 6311 from nnoeabs.peaks (8.93, 7.62, 119.04 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + H MET 27 OK 100 100 100 100 4.5-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 6312 from nnoeabs.peaks (8.93, 8.93, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + H ASN 28 OK 100 100 - 100 Peak 6313 from nnoeabs.peaks (7.62, 8.93, 120.99 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H MET 27 + H ASN 28 OK 100 100 100 100 4.5-4.6 4.7=99, 2.9/6314=92...(8) H MET 59 - H ASN 28 far 0 95 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (4.33, 8.93, 120.99 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.96: * HA MET 27 + H ASN 28 OK 96 100 100 96 2.5-2.7 800=67, 3.0/6316=38...(10) HB2 SER 24 - H ASN 28 far 0 60 0 - 5.0-7.1 HA VAL 69 - H ASN 28 far 0 98 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 6315 from nnoeabs.peaks (2.13, 8.93, 120.99 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 27 + H ASN 28 OK 100 100 100 100 3.5-3.8 1.8/6316=82, 3.0/6314=72...(9) Violated in 2 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (2.03, 8.93, 120.99 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.99: * HB3 MET 27 + H ASN 28 OK 99 100 100 99 2.0-2.4 1.8/6315=64, 3.0/6314=63...(8) HB3 LYS 26 - H ASN 28 far 0 83 0 - 6.5-8.1 HB3 ARG 25 - H ASN 28 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6317 from nnoeabs.peaks (2.54, 8.93, 120.99 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 27 + H ASN 28 OK 100 100 100 100 2.7-3.9 2.8/6316=75, 2.8/6315=69...(8) HG3 MET 27 + H ASN 28 OK 100 100 100 100 2.8-4.6 2.8/6316=75, 2.8/6315=69...(8) HG2 MET 59 - H ASN 28 far 0 100 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 6318 from nnoeabs.peaks (2.54, 8.93, 120.99 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 27 + H ASN 28 OK 100 100 100 100 2.8-4.6 2.8/6316=75, 2.8/6315=69...(8) HG2 MET 27 + H ASN 28 OK 100 100 100 100 2.7-3.9 2.8/6316=75, 2.8/6315=69...(8) HG2 MET 59 - H ASN 28 far 0 99 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (2.10, 8.93, 120.99 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + H ASN 28 OK 100 100 100 100 3.8-4.0 815/6316=65, 835/4.2=60...(11) Violated in 12 structures by 0.03 A. Peak 6320 from nnoeabs.peaks (4.89, 8.93, 120.99 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + H ASN 28 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6321 from nnoeabs.peaks (3.02, 8.93, 120.99 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.98: * HB2 ASN 28 + H ASN 28 OK 98 100 100 98 3.1-3.6 1.8/6322=75, 848=74...(7) Violated in 19 structures by 0.11 A. Peak 6322 from nnoeabs.peaks (2.75, 8.93, 120.99 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASN 28 + H ASN 28 OK 97 100 100 97 2.2-3.2 855=74, 1.8/6321=65...(7) HB2 PHE 74 - H ASN 28 far 0 97 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (7.26, 8.93, 120.99 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 28 + H ASN 28 OK 100 100 100 100 2.2-5.0 6333=100, 6336/6322=88...(5) QE PHE 74 + H ASN 28 OK 34 89 45 85 5.8-7.7 7564/6319=64...(3) Violated in 0 structures by 0.00 A. Peak 6325 from nnoeabs.peaks (8.34, 8.93, 120.99 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 29 + H ASN 28 OK 100 100 100 100 4.1-4.5 4.6=99, 6340/2.9=93...(7) H ALA 57 - H ASN 28 far 0 92 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (6.83, 6.83, 112.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 28 + HD21 ASN 28 OK 100 100 - 100 HE21 GLN 83 + HE21 GLN 83 OK 31 31 - 100 Peak 6328 from nnoeabs.peaks (4.89, 6.83, 112.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + HD21 ASN 28 OK 100 100 100 100 4.2-4.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 6329 from nnoeabs.peaks (3.02, 6.83, 112.50 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 28 + HD21 ASN 28 OK 100 100 100 100 2.9-4.1 3.5=100 Violated in 2 structures by 0.01 A. Peak 6330 from nnoeabs.peaks (2.75, 6.83, 112.50 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 28 + HD21 ASN 28 OK 100 100 100 100 2.2-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 6331 from nnoeabs.peaks (7.26, 6.83, 112.50 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 28 + HD21 ASN 28 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 74 - HD21 ASN 28 far 0 89 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 6332 from nnoeabs.peaks (7.26, 7.26, 112.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 28 + HD22 ASN 28 OK 100 100 - 100 Peak 6333 from nnoeabs.peaks (8.93, 7.26, 112.50 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HD22 ASN 28 OK 100 100 100 100 2.2-5.0 6322/6336=87...(5) Violated in 11 structures by 0.04 A. Peak 6335 from nnoeabs.peaks (3.02, 7.26, 112.50 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 28 + HD22 ASN 28 OK 100 100 100 100 2.3-3.8 3.5=100 Violated in 5 structures by 0.05 A. Peak 6336 from nnoeabs.peaks (2.75, 7.26, 112.50 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 28 + HD22 ASN 28 OK 100 100 100 100 2.1-3.5 3.5=99, 7589/7596=34...(6) Violated in 3 structures by 0.00 A. Peak 6337 from nnoeabs.peaks (6.83, 7.26, 112.50 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 28 + HD22 ASN 28 OK 100 100 100 100 1.7-1.7 1.7=100 HD2 HIS 68 - HD22 ASN 28 far 0 73 0 - 4.8-10.5 Violated in 0 structures by 0.00 A. Peak 6338 from nnoeabs.peaks (8.34, 8.34, 123.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + H LEU 29 OK 100 100 - 100 Peak 6339 from nnoeabs.peaks (8.93, 8.34, 123.43 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + H LEU 29 OK 100 100 100 100 4.1-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6340 from nnoeabs.peaks (4.89, 8.34, 123.43 ppm; 2.86 A): 1 out of 1 assignment used, quality = 0.96: * HA ASN 28 + H LEU 29 OK 96 100 100 96 2.1-2.2 847=89, 2.9/6325=22...(8) Violated in 0 structures by 0.00 A. Peak 6341 from nnoeabs.peaks (3.02, 8.34, 123.43 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 28 + H LEU 29 OK 100 100 100 100 3.3-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 6342 from nnoeabs.peaks (2.75, 8.34, 123.43 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 28 + H LEU 29 OK 100 100 100 100 4.1-4.6 4.3=100 HB2 PHE 74 - H LEU 29 far 0 97 0 - 9.2-10.4 Violated in 17 structures by 0.08 A. Peak 6345 from nnoeabs.peaks (4.75, 8.34, 123.43 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + H LEU 29 OK 100 100 100 100 2.9-2.9 3.0=100 HA SER 24 - H LEU 29 far 0 97 0 - 6.3-7.2 HB THR 70 - H LEU 29 far 0 87 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 6346 from nnoeabs.peaks (1.85, 8.34, 123.43 ppm; 2.78 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 29 + H LEU 29 OK 93 100 100 93 2.5-2.9 886=46, 2.1/6350=37...(10) * HB2 LEU 29 + H LEU 29 OK 93 100 100 93 2.3-2.7 870=43, 1.8/6347=42...(9) HB3 ARG 66 - H LEU 29 far 0 85 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (1.59, 8.34, 123.43 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + H LEU 29 OK 100 100 100 100 3.6-3.8 1.8/870=70, 4.1=70...(9) HG3 ARG 31 - H LEU 29 far 0 68 0 - 7.8-10.6 HG3 LYS 21 - H LEU 29 far 0 100 0 - 9.7-11.7 Violated in 19 structures by 0.09 A. Peak 6348 from nnoeabs.peaks (1.85, 8.34, 123.43 ppm; 2.78 A): 2 out of 3 assignments used, quality = 0.99: * HG LEU 29 + H LEU 29 OK 93 100 100 93 2.5-2.9 886=46, 2.1/6350=37...(10) HB2 LEU 29 + H LEU 29 OK 93 100 100 93 2.3-2.7 870=43, 1.8/6347=42...(9) HB3 ARG 66 - H LEU 29 far 0 81 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6349 from nnoeabs.peaks (1.00, 8.34, 123.43 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 29 + H LEU 29 OK 99 100 100 99 3.5-3.9 2.1/886=64, 894=58...(8) QG2 VAL 69 + H LEU 29 OK 61 76 95 85 4.4-5.0 7584/6325=27, ~9000=26...(11) Violated in 17 structures by 0.07 A. Peak 6350 from nnoeabs.peaks (1.04, 8.34, 123.43 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + H LEU 29 OK 100 100 100 100 3.8-4.0 902=85, 2.1/886=71...(10) Violated in 20 structures by 0.12 A. Peak 6351 from nnoeabs.peaks (8.18, 8.34, 123.43 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H THR 30 + H LEU 29 OK 100 100 100 100 4.4-4.6 4.5=100 H SER 24 - H LEU 29 far 0 93 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (8.18, 8.18, 116.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 30 + H THR 30 OK 100 100 - 100 Peak 6353 from nnoeabs.peaks (8.34, 8.18, 116.29 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + H THR 30 OK 100 100 100 100 4.4-4.6 4.5=100 Violated in 2 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (4.75, 8.18, 116.29 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.94: * HA LEU 29 + H THR 30 OK 94 100 100 94 2.1-2.7 3.6=57, 3.0/6356=35...(14) HB THR 70 - H THR 30 far 0 87 0 - 5.0-6.8 HA SER 24 - H THR 30 far 0 97 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 6355 from nnoeabs.peaks (1.85, 8.18, 116.29 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + H THR 30 OK 100 100 100 100 2.9-4.3 1.8/6356=79, 3.0/6354=74...(10) HG LEU 29 + H THR 30 OK 100 100 100 100 4.6-5.0 2.1/6359=69, 3.0/6356=61...(10) HB3 ARG 66 - H THR 30 far 0 85 0 - 8.1-11.1 Violated in 2 structures by 0.02 A. Peak 6356 from nnoeabs.peaks (1.59, 8.18, 116.29 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 29 + H THR 30 OK 100 100 100 100 1.9-3.4 885=70, 3.0/6354=69...(16) HG3 ARG 31 - H THR 30 far 0 68 0 - 6.3-8.6 HG12 ILE 38 - H THR 30 far 0 71 0 - 9.0-9.9 HB3 LEU 35 - H THR 30 far 0 96 0 - 9.0-10.0 HG3 LYS 21 - H THR 30 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 6357 from nnoeabs.peaks (1.85, 8.18, 116.29 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 29 + H THR 30 OK 100 100 100 100 2.9-4.3 1.8/6356=79, 3.0/6354=74...(10) * HG LEU 29 + H THR 30 OK 100 100 100 100 4.6-5.0 2.1/6359=69, 3.0/6356=61...(10) HB3 ARG 66 - H THR 30 far 0 81 0 - 8.1-11.1 Violated in 2 structures by 0.02 A. Peak 6358 from nnoeabs.peaks (1.00, 8.18, 116.29 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 29 + H THR 30 OK 99 100 100 99 4.1-5.2 3.1/6356=59, 3.9/6354=58...(17) QG2 VAL 69 + H THR 30 OK 29 76 45 84 4.2-5.7 4.0/8633=40, 2.1/7661=35...(10) HG13 ILE 38 - H THR 30 far 0 99 0 - 8.2-9.1 Violated in 20 structures by 0.17 A. Peak 6359 from nnoeabs.peaks (1.04, 8.18, 116.29 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 29 + H THR 30 OK 100 100 100 100 2.8-3.7 3.1/6356=60, 909=59...(19) HB2 LEU 35 - H THR 30 far 0 76 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (4.03, 8.18, 116.29 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HA THR 30 + H THR 30 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 33 + H THR 30 OK 48 100 55 87 4.4-6.2 1002/7646=46...(14) HA2 GLY 32 - H THR 30 far 0 97 0 - 5.4-8.5 HB3 SER 24 - H THR 30 far 0 60 0 - 6.4-8.4 HA PHE 74 - H THR 30 far 0 100 0 - 8.6-9.4 HA ALA 61 - H THR 30 far 0 83 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 6361 from nnoeabs.peaks (4.12, 8.18, 116.29 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 30 + H THR 30 OK 100 100 100 100 2.4-3.7 915=100, 2.1/6362=45...(11) HA ARG 31 - H THR 30 far 10 99 10 - 5.0-6.0 HA ASP 73 - H THR 30 far 0 100 0 - 9.2-10.5 Violated in 1 structures by 0.01 A. Peak 6362 from nnoeabs.peaks (1.28, 8.18, 116.29 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.99: * QG2 THR 30 + H THR 30 OK 98 100 100 98 1.9-2.4 2.1/915=64, 4.0=60...(17) QG2 THR 70 + H THR 30 OK 52 85 70 88 3.9-5.7 3.2/9013=49, 920=33...(16) Violated in 0 structures by 0.00 A. Peak 6363 from nnoeabs.peaks (8.43, 8.18, 116.29 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 31 + H THR 30 OK 100 100 100 100 4.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6364 from nnoeabs.peaks (8.43, 8.43, 124.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 31 + H ARG 31 OK 100 100 - 100 Peak 6365 from nnoeabs.peaks (8.18, 8.43, 124.56 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H THR 30 + H ARG 31 OK 100 100 100 100 4.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6366 from nnoeabs.peaks (4.03, 8.43, 124.56 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.95: * HA THR 30 + H ARG 31 OK 95 100 100 95 2.3-2.7 914=82, 3.0/919=33...(9) HA2 GLY 32 - H ARG 31 far 0 97 0 - 4.5-6.3 HA ILE 33 - H ARG 31 far 0 100 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 6367 from nnoeabs.peaks (4.12, 8.43, 124.56 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 31 + H ARG 31 OK 99 99 100 100 2.7-2.9 3.0=100 * HB THR 30 + H ARG 31 OK 94 100 100 94 2.4-3.9 919=59, 3.0/6366=53...(8) Violated in 0 structures by 0.00 A. Peak 6368 from nnoeabs.peaks (1.28, 8.43, 124.56 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.98: * QG2 THR 30 + H ARG 31 OK 98 100 100 98 2.4-3.7 3.2/6366=65, 2.1/919=64...(11) QG2 THR 70 - H ARG 31 poor 17 85 40 51 4.1-6.6 918/919=22, 924=17...(4) Violated in 2 structures by 0.00 A. Peak 6369 from nnoeabs.peaks (4.12, 8.43, 124.56 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 31 + H ARG 31 OK 100 100 100 100 2.7-2.9 3.0=100 HB THR 30 + H ARG 31 OK 93 99 100 94 2.4-3.9 919=58, 3.0/6366=53...(8) Violated in 0 structures by 0.00 A. Peak 6370 from nnoeabs.peaks (1.79, 8.43, 124.56 ppm; 2.95 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 31 + H ARG 31 OK 95 100 100 95 2.1-3.6 4.0=40, 2.9/6372=33...(15) HB3 ARG 31 + H ARG 31 OK 94 100 100 94 2.2-3.6 4.0=40, 2.9/6372=33...(15) Violated in 0 structures by 0.00 A. Peak 6371 from nnoeabs.peaks (1.79, 8.43, 124.56 ppm; 2.95 A): 2 out of 2 assignments used, quality = 1.00: HB2 ARG 31 + H ARG 31 OK 95 100 100 95 2.1-3.6 4.0=40, 2.9/6372=33...(15) * HB3 ARG 31 + H ARG 31 OK 94 100 100 94 2.2-3.6 4.0=40, 2.9/6372=33...(15) Violated in 0 structures by 0.00 A. Peak 6372 from nnoeabs.peaks (1.71, 8.43, 124.56 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 31 + H ARG 31 OK 100 100 100 100 3.4-4.0 1.8/6373=73, 929/3.0=70...(17) Violated in 7 structures by 0.02 A. Peak 6373 from nnoeabs.peaks (1.62, 8.43, 124.56 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 31 + H ARG 31 OK 100 100 100 100 2.9-4.2 1.8/6372=78, 4.6=63...(16) HB3 LEU 29 - H ARG 31 far 0 68 0 - 6.0-6.4 Violated in 8 structures by 0.04 A. Peak 6374 from nnoeabs.peaks (3.19, 8.43, 124.56 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 31 + H ARG 31 OK 100 100 100 100 2.4-5.7 3.0/6372=82, 3.0/6373=80...(17) HD3 ARG 31 + H ARG 31 OK 99 99 100 100 2.4-5.8 3.0/6372=82, 3.0/6373=80...(18) Violated in 2 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (3.18, 8.43, 124.56 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 31 + H ARG 31 OK 100 100 100 100 2.4-5.8 3.0/6372=82, 3.0/6373=80...(18) HD2 ARG 31 + H ARG 31 OK 99 99 100 100 2.4-5.7 3.0/6372=82, 3.0/6373=80...(17) Violated in 2 structures by 0.00 A. Peak 6376 from nnoeabs.peaks (8.70, 8.43, 124.56 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H ARG 31 OK 100 100 100 100 2.2-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 6377 from nnoeabs.peaks (8.70, 8.70, 110.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H GLY 32 OK 100 100 - 100 Peak 6378 from nnoeabs.peaks (8.43, 8.70, 110.73 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 31 + H GLY 32 OK 100 100 100 100 2.2-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 6379 from nnoeabs.peaks (4.12, 8.70, 110.73 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 31 + H GLY 32 OK 100 100 100 100 2.1-3.6 3.6=100 HB THR 30 + H GLY 32 OK 33 99 60 56 2.5-7.2 919/4.7=35, 7713/6390=19...(4) Violated in 0 structures by 0.00 A. Peak 6380 from nnoeabs.peaks (1.79, 8.70, 110.73 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 31 + H GLY 32 OK 99 100 100 99 2.3-4.4 4.7=99 * HB2 ARG 31 + H GLY 32 OK 99 100 100 99 2.6-4.6 4.7=99 Violated in 0 structures by 0.00 A. Peak 6381 from nnoeabs.peaks (1.79, 8.70, 110.73 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 31 + H GLY 32 OK 99 100 100 99 2.3-4.4 4.7=99 HB2 ARG 31 + H GLY 32 OK 99 100 100 99 2.6-4.6 4.7=99 Violated in 0 structures by 0.00 A. Peak 6382 from nnoeabs.peaks (1.71, 8.70, 110.73 ppm; 6.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 31 + H GLY 32 OK 100 100 100 100 3.0-5.5 960=100, 929/3.6=99...(8) Violated in 0 structures by 0.00 A. Peak 6383 from nnoeabs.peaks (1.62, 8.70, 110.73 ppm; 5.88 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 31 + H GLY 32 OK 100 100 100 100 2.3-6.0 1.8/960=81, 6373/4.7=79...(8) HB3 LEU 29 + H GLY 32 OK 25 68 100 37 5.0-7.0 7616/6390=25...(4) Violated in 0 structures by 0.00 A. Peak 6386 from nnoeabs.peaks (4.02, 8.70, 110.73 ppm; 4.33 A): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 32 + H GLY 32 OK 100 100 100 100 2.3-3.0 3.0=100 HA ILE 33 + H GLY 32 OK 80 97 100 82 4.0-5.2 3.0/6390=65, ~6391=17...(8) HA THR 30 + H GLY 32 OK 63 97 75 86 3.9-6.3 6366/4.7=54, 912/3.6=33...(7) Violated in 0 structures by 0.00 A. Peak 6387 from nnoeabs.peaks (3.78, 8.70, 110.73 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 32 + H GLY 32 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 35 - H GLY 32 far 0 65 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 6388 from nnoeabs.peaks (7.26, 8.70, 110.73 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 33 + H GLY 32 OK 100 100 100 100 1.9-3.0 6390=100, 6391/3.0=38...(6) QE PHE 74 - H GLY 32 far 0 78 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6389 from nnoeabs.peaks (7.26, 7.26, 121.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 33 + H ILE 33 OK 100 100 - 100 Peak 6390 from nnoeabs.peaks (8.70, 7.26, 121.91 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.97: * H GLY 32 + H ILE 33 OK 97 100 100 97 1.9-3.0 6388=91, 3.0/6391=37...(6) Violated in 0 structures by 0.00 A. Peak 6391 from nnoeabs.peaks (4.02, 7.26, 121.91 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 33 + H ILE 33 OK 97 97 100 100 2.7-2.8 3.0=100 * HA2 GLY 32 + H ILE 33 OK 81 100 100 81 2.5-3.4 3.5=66, 3.0/6390=32...(6) HA THR 30 - H ILE 33 far 5 97 5 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 6392 from nnoeabs.peaks (3.78, 7.26, 121.91 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 32 + H ILE 33 OK 100 100 100 100 3.1-3.6 3.5=100 HA LEU 35 - H ILE 33 far 0 65 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 6393 from nnoeabs.peaks (4.03, 7.26, 121.91 ppm; 3.09 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 33 + H ILE 33 OK 100 100 100 100 2.7-2.8 3.0=100 HA2 GLY 32 + H ILE 33 OK 79 97 100 81 2.5-3.4 3.5=66, 3.0/6390=32...(6) HA THR 30 - H ILE 33 far 5 100 5 - 4.6-5.6 HB3 SER 24 - H ILE 33 far 0 60 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 6394 from nnoeabs.peaks (1.90, 7.26, 121.91 ppm; 2.69 A): 1 out of 3 assignments used, quality = 0.97: * HB ILE 33 + H ILE 33 OK 97 100 100 97 2.1-2.1 1004=63, 2.1/6395=45...(17) HB2 GLN 71 - H ILE 33 far 0 81 0 - 5.5-7.1 HB3 ARG 36 - H ILE 33 far 0 76 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6395 from nnoeabs.peaks (0.67, 7.26, 121.91 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + H ILE 33 OK 100 100 100 100 3.1-3.4 2.1/6394=76, 4.0=52...(19) Violated in 16 structures by 0.07 A. Peak 6396 from nnoeabs.peaks (1.11, 7.26, 121.91 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 33 + H ILE 33 OK 100 100 100 100 3.3-4.4 1.8/6397=83, 3.0/6394=79...(12) Violated in 17 structures by 0.33 A. Peak 6397 from nnoeabs.peaks (1.51, 7.26, 121.91 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 33 + H ILE 33 OK 100 100 100 100 3.4-4.1 3.0/6394=69, 1.8/6396=63...(14) Violated in 16 structures by 0.13 A. Peak 6398 from nnoeabs.peaks (0.91, 7.26, 121.91 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 33 + H ILE 33 OK 100 100 100 100 4.2-4.3 2.1/6397=80, 3.2/6394=78...(15) Violated in 20 structures by 0.26 A. Peak 6399 from nnoeabs.peaks (9.21, 7.26, 121.91 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + H ILE 33 OK 100 100 100 100 4.6-4.6 6401=92, 6402/3.0=91...(7) Violated in 20 structures by 0.23 A. Peak 6400 from nnoeabs.peaks (9.21, 9.21, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + H ASN 34 OK 100 100 - 100 Peak 6401 from nnoeabs.peaks (7.26, 9.21, 126.92 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 33 + H ASN 34 OK 100 100 100 100 4.6-4.6 6399=100, 3.0/6402=93...(7) QE PHE 74 - H ASN 34 far 0 78 0 - 6.8-8.0 Violated in 20 structures by 0.11 A. Peak 6402 from nnoeabs.peaks (4.03, 9.21, 126.92 ppm; 2.75 A): 1 out of 5 assignments used, quality = 0.98: * HA ILE 33 + H ASN 34 OK 98 100 100 98 2.2-2.3 1003=89, 3.2/6404=29...(11) HA2 GLY 32 - H ASN 34 far 0 97 0 - 6.1-6.3 HA PHE 74 - H ASN 34 far 0 100 0 - 7.9-9.1 HB3 SER 24 - H ASN 34 far 0 60 0 - 8.3-10.9 HA THR 30 - H ASN 34 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 6403 from nnoeabs.peaks (1.90, 9.21, 126.92 ppm; 4.28 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 33 + H ASN 34 OK 100 100 100 100 4.1-4.3 4.4=90, 3.0/6402=87...(10) HB2 GLN 71 + H ASN 34 OK 78 81 100 96 4.0-4.9 1.8/7765=45, 4.6/7756=45...(8) HB3 ARG 36 - H ASN 34 far 0 76 0 - 6.3-7.3 HB3 GLU 72 - H ASN 34 far 0 71 0 - 9.0-10.2 QE MET 42 - H ASN 34 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6404 from nnoeabs.peaks (0.67, 9.21, 126.92 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + H ASN 34 OK 100 100 100 100 2.4-3.0 1019=75, 3.2/6402=68...(10) Violated in 0 structures by 0.00 A. Peak 6405 from nnoeabs.peaks (1.11, 9.21, 126.92 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 33 + H ASN 34 OK 100 100 100 100 2.5-4.5 1.8/6406=82, 1027=79...(13) QG1 VAL 53 - H ASN 34 far 0 83 0 - 7.7-10.0 Violated in 4 structures by 0.02 A. Peak 6406 from nnoeabs.peaks (1.51, 9.21, 126.92 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 33 + H ASN 34 OK 100 100 100 100 3.6-4.5 1035=85, 1.8/6405=72...(11) HG LEU 17 - H ASN 34 far 0 92 0 - 9.4-11.0 Violated in 4 structures by 0.04 A. Peak 6407 from nnoeabs.peaks (0.91, 9.21, 126.92 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 33 + H ASN 34 OK 100 100 100 100 1.9-4.2 1043=90, 1002/6402=81...(12) QD1 LEU 41 - H ASN 34 far 0 97 0 - 6.8-7.7 QG1 VAL 78 - H ASN 34 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6408 from nnoeabs.peaks (4.82, 9.21, 126.92 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + H ASN 34 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 70 - H ASN 34 far 0 71 0 - 5.6-7.1 Violated in 0 structures by 0.00 A. Peak 6409 from nnoeabs.peaks (2.98, 9.21, 126.92 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASN 34 + H ASN 34 OK 99 100 100 99 2.5-3.2 1051=81, 1.8/6410=71...(10) Violated in 0 structures by 0.00 A. Peak 6410 from nnoeabs.peaks (2.59, 9.21, 126.92 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 34 + H ASN 34 OK 99 100 100 99 2.9-3.3 1058=84, 1.8/6409=76...(9) HG3 GLU 75 - H ASN 34 far 0 87 0 - 6.7-10.0 Violated in 0 structures by 0.00 A. Peak 6411 from nnoeabs.peaks (7.73, 9.21, 126.92 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + H ASN 34 OK 100 100 100 100 4.6-6.0 5.6=100 Violated in 4 structures by 0.02 A. Peak 6413 from nnoeabs.peaks (8.56, 9.21, 126.92 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 35 + H ASN 34 OK 100 100 100 100 3.1-4.0 4.6=100 H VAL 69 - H ASN 34 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 6414 from nnoeabs.peaks (7.73, 7.73, 111.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + HD21 ASN 34 OK 100 100 - 100 Peak 6416 from nnoeabs.peaks (4.82, 7.73, 111.77 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 34 + HD21 ASN 34 OK 100 100 100 100 1.9-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (2.98, 7.73, 111.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + HD21 ASN 34 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 5 structures by 0.03 A. Peak 6418 from nnoeabs.peaks (2.59, 7.73, 111.77 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 34 + HD21 ASN 34 OK 100 100 100 100 2.7-4.0 3.5=100 Violated in 2 structures by 0.02 A. Peak 6419 from nnoeabs.peaks (7.00, 7.73, 111.77 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 34 + HD21 ASN 34 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6420 from nnoeabs.peaks (7.00, 7.00, 111.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 34 + HD22 ASN 34 OK 100 100 - 100 Peak 6422 from nnoeabs.peaks (4.82, 7.00, 111.77 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 34 + HD22 ASN 34 OK 100 100 100 100 1.9-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 6423 from nnoeabs.peaks (2.98, 7.00, 111.77 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + HD22 ASN 34 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 14 structures by 0.03 A. Peak 6424 from nnoeabs.peaks (2.59, 7.00, 111.77 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 34 + HD22 ASN 34 OK 100 100 100 100 2.3-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 6425 from nnoeabs.peaks (7.73, 7.00, 111.77 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + HD22 ASN 34 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6426 from nnoeabs.peaks (8.56, 8.56, 123.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + H LEU 35 OK 100 100 - 100 Peak 6427 from nnoeabs.peaks (9.21, 8.56, 123.02 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + H LEU 35 OK 100 100 100 100 3.1-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 6428 from nnoeabs.peaks (4.82, 8.56, 123.02 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.89: * HA ASN 34 + H LEU 35 OK 89 100 100 89 2.2-2.5 1050=82, 7827/6442=30 HA THR 70 - H LEU 35 far 0 71 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (2.98, 8.56, 123.02 ppm; 5.98 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + H LEU 35 OK 100 100 100 100 4.4-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 6430 from nnoeabs.peaks (2.59, 8.56, 123.02 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 34 + H LEU 35 OK 100 100 100 100 4.3-4.7 4.6=100 HG3 GLU 75 - H LEU 35 far 0 87 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 6433 from nnoeabs.peaks (3.75, 8.56, 123.02 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 35 + H LEU 35 OK 100 100 100 100 2.7-2.9 3.0=100 HA ARG 36 + H LEU 35 OK 56 99 60 94 4.9-5.3 3.0/6442=66, 3.6/6459=33...(9) HA3 GLY 32 - H LEU 35 far 0 65 0 - 7.5-8.6 HA GLU 75 - H LEU 35 far 0 65 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 6434 from nnoeabs.peaks (1.06, 8.56, 123.02 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + H LEU 35 OK 100 100 100 100 2.1-3.6 3.8=100 QD2 LEU 29 - H LEU 35 poor 15 76 20 - 5.1-6.3 QG2 VAL 50 - H LEU 35 far 0 99 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 6435 from nnoeabs.peaks (1.58, 8.56, 123.02 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 35 + H LEU 35 OK 99 100 100 99 2.6-3.6 3.8=74, 3.0/6436=55...(12) HG3 LYS 21 - H LEU 35 far 10 97 10 - 4.2-6.2 HB3 LEU 29 - H LEU 35 far 0 96 0 - 6.4-7.7 HD2 LYS 37 - H LEU 35 far 0 99 0 - 6.5-8.8 HD3 LYS 37 - H LEU 35 far 0 60 0 - 7.3-9.0 Violated in 17 structures by 0.08 A. Peak 6436 from nnoeabs.peaks (1.42, 8.56, 123.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 35 + H LEU 35 OK 99 100 100 99 1.9-3.5 1091=61, 3.0/6435=52...(12) QB ALA 39 - H LEU 35 far 0 81 0 - 6.2-6.8 Violated in 1 structures by 0.01 A. Peak 6437 from nnoeabs.peaks (0.07, 8.56, 123.02 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + H LEU 35 OK 100 100 100 100 2.0-4.1 2.1/6436=87, 1099=81...(18) Violated in 0 structures by 0.00 A. Peak 6438 from nnoeabs.peaks (0.60, 8.56, 123.02 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + H LEU 35 OK 100 100 100 100 2.5-4.1 2.1/6436=85, 2.1/6437=70...(15) QD1 ILE 38 + H LEU 35 OK 58 78 80 92 5.1-5.9 ~7792=35, 7912/6437=34...(12) Violated in 0 structures by 0.00 A. Peak 6439 from nnoeabs.peaks (8.25, 8.56, 123.02 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + H LEU 35 OK 100 100 100 100 2.4-2.8 6442=100, 6445/6435=47...(13) Violated in 0 structures by 0.00 A. Peak 6440 from nnoeabs.peaks (7.19, 8.56, 123.02 ppm; 6.42 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + H LEU 35 OK 100 100 100 100 4.3-4.8 6459=100, 6461/6442=100...(12) Violated in 0 structures by 0.00 A. Peak 6441 from nnoeabs.peaks (8.25, 8.25, 121.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + H ARG 36 OK 100 100 - 100 Peak 6442 from nnoeabs.peaks (8.56, 8.25, 121.61 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 35 + H ARG 36 OK 99 100 100 99 2.4-2.8 6439=83, 6435/6445=41...(13) Violated in 0 structures by 0.00 A. Peak 6443 from nnoeabs.peaks (3.75, 8.25, 121.61 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 35 + H ARG 36 OK 99 100 100 99 3.4-3.5 3.6=76, 3.0/6442=50...(17) HA ARG 36 + H ARG 36 OK 99 99 100 100 2.7-2.8 3.0=100 HA GLU 75 - H ARG 36 far 0 65 0 - 9.2-10.4 HA3 GLY 32 - H ARG 36 far 0 65 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6444 from nnoeabs.peaks (1.06, 8.25, 121.61 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + H ARG 36 OK 100 100 100 100 2.8-3.9 1.8/6445=93, 4.6=84...(12) QD2 LEU 29 - H ARG 36 far 0 76 0 - 7.1-8.2 QG2 VAL 50 - H ARG 36 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (1.58, 8.25, 121.61 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 35 + H ARG 36 OK 99 100 100 99 2.7-4.1 6435/6442=52...(13) HG3 LYS 21 - H ARG 36 far 5 97 5 - 4.9-6.7 HD2 LYS 37 - H ARG 36 far 0 99 0 - 6.1-7.4 HD3 LYS 37 - H ARG 36 far 0 60 0 - 6.6-8.1 HB3 LEU 29 - H ARG 36 far 0 96 0 - 9.0-10.1 Violated in 14 structures by 0.22 A. Peak 6446 from nnoeabs.peaks (1.42, 8.25, 121.61 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 35 + H ARG 36 OK 100 100 100 100 4.1-5.2 3.0/6445=77...(9) QB ALA 39 + H ARG 36 OK 79 81 100 98 4.8-5.3 1338/3.0=68, ~1124=33...(10) Violated in 3 structures by 0.01 A. Peak 6447 from nnoeabs.peaks (0.07, 8.25, 121.61 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + H ARG 36 OK 100 100 100 100 4.2-5.1 5.0=100 Violated in 1 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (0.60, 8.25, 121.61 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + H ARG 36 OK 100 100 100 100 4.0-5.1 5.0=100 QD1 ILE 38 + H ARG 36 OK 71 78 100 90 5.6-6.2 5.0/6457=46, 7912/5.0=42...(7) Violated in 0 structures by 0.00 A. Peak 6449 from nnoeabs.peaks (3.75, 8.25, 121.61 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 36 + H ARG 36 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 35 + H ARG 36 OK 98 99 100 100 3.4-3.5 3.6=83, 3.0/6442=53...(17) HA GLU 75 - H ARG 36 far 0 85 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6450 from nnoeabs.peaks (1.83, 8.25, 121.61 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.98: * HB2 ARG 36 + H ARG 36 OK 98 100 100 98 2.1-3.6 1.8/6451=70, 3.9=54...(10) Violated in 7 structures by 0.13 A. Peak 6451 from nnoeabs.peaks (1.92, 8.25, 121.61 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ARG 36 + H ARG 36 OK 98 100 100 98 2.4-3.1 1.8/6450=69, 1135=57...(11) HB ILE 33 - H ARG 36 far 0 76 0 - 7.6-8.3 QE MET 42 - H ARG 36 far 0 90 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (1.54, 8.25, 121.61 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 36 + H ARG 36 OK 99 100 100 99 2.0-4.4 3.0/6451=64, 3.0/6450=63...(14) * HG2 ARG 36 + H ARG 36 OK 99 100 100 99 1.8-4.6 3.0/6451=64, 3.0/6450=63...(14) Violated in 13 structures by 0.11 A. Peak 6453 from nnoeabs.peaks (1.54, 8.25, 121.61 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 36 + H ARG 36 OK 99 100 100 99 2.0-4.4 3.0/6451=64, 3.0/6450=63...(14) HG2 ARG 36 + H ARG 36 OK 99 100 100 99 1.8-4.6 3.0/6451=64, 3.0/6450=63...(14) Violated in 13 structures by 0.11 A. Peak 6456 from nnoeabs.peaks (7.19, 8.25, 121.61 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + H ARG 36 OK 100 100 100 100 2.8-2.9 6461=100, 6464/6451=46...(16) Violated in 0 structures by 0.00 A. Peak 6457 from nnoeabs.peaks (6.76, 8.25, 121.61 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + H ARG 36 OK 100 100 100 100 3.9-4.4 6482=96, 6478/6461=90...(10) Violated in 0 structures by 0.00 A. Peak 6458 from nnoeabs.peaks (7.19, 7.19, 118.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + H LYS 37 OK 100 100 - 100 Peak 6459 from nnoeabs.peaks (8.56, 7.19, 118.08 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + H LYS 37 OK 100 100 100 100 4.3-4.8 6442/6461=91...(12) Violated in 0 structures by 0.00 A. Peak 6460 from nnoeabs.peaks (3.75, 7.19, 118.08 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 36 + H LYS 37 OK 99 99 100 100 3.5-3.6 3.6=100 * HA LEU 35 + H LYS 37 OK 97 100 100 97 3.8-4.4 3.6/6461=58...(15) HA GLU 75 - H LYS 37 far 0 65 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 6461 from nnoeabs.peaks (8.25, 7.19, 118.08 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + H LYS 37 OK 100 100 100 100 2.8-2.9 6456=93, 6451/6464=43...(16) Violated in 0 structures by 0.00 A. Peak 6462 from nnoeabs.peaks (3.75, 7.19, 118.08 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 36 + H LYS 37 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 35 + H LYS 37 OK 97 99 100 98 3.8-4.4 3.6/6461=61...(15) HA GLU 75 - H LYS 37 far 0 85 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (1.83, 7.19, 118.08 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 36 + H LYS 37 OK 100 100 100 100 3.3-4.1 1.8/6464=84...(10) Violated in 6 structures by 0.03 A. Peak 6464 from nnoeabs.peaks (1.92, 7.19, 118.08 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 36 + H LYS 37 OK 99 100 100 99 2.4-2.9 1.8/6463=62...(14) QE MET 42 - H LYS 37 far 0 90 0 - 7.2-9.4 HB ILE 33 - H LYS 37 far 0 76 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6465 from nnoeabs.peaks (1.54, 7.19, 118.08 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 36 + H LYS 37 OK 99 100 100 99 3.5-4.8 3.0/6464=68, 3.0/6463=61...(11) HG3 ARG 36 + H LYS 37 OK 99 100 100 99 3.6-5.1 3.0/6464=68, 3.0/6463=61...(11) Violated in 10 structures by 0.05 A. Peak 6466 from nnoeabs.peaks (1.54, 7.19, 118.08 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 36 + H LYS 37 OK 99 100 100 99 3.5-4.8 3.0/6464=68, 3.0/6463=61...(11) * HG3 ARG 36 + H LYS 37 OK 99 100 100 99 3.6-5.1 3.0/6464=68, 3.0/6463=61...(11) Violated in 10 structures by 0.05 A. Peak 6469 from nnoeabs.peaks (3.94, 7.19, 118.08 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 37 + H LYS 37 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 17 - H LYS 37 far 0 96 0 - 7.1-8.1 HA GLU 72 - H LYS 37 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6470 from nnoeabs.peaks (1.67, 7.19, 118.08 ppm; 2.87 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 37 + H LYS 37 OK 94 100 100 94 2.1-3.6 4.0=37, 3.0/6473=30...(21) * HB2 LYS 37 + H LYS 37 OK 93 100 100 93 2.5-3.6 4.0=37, 3.0/6473=30...(20) Violated in 0 structures by 0.00 A. Peak 6471 from nnoeabs.peaks (1.66, 7.19, 118.08 ppm; 2.75 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LYS 37 + H LYS 37 OK 92 100 100 92 2.1-3.6 4.0=32, 3.0/6473=27...(21) HB2 LYS 37 + H LYS 37 OK 91 100 100 91 2.5-3.6 4.0=32, 3.0/6473=27...(20) Violated in 0 structures by 0.00 A. Peak 6472 from nnoeabs.peaks (1.28, 7.19, 118.08 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 37 + H LYS 37 OK 100 100 100 100 2.4-4.7 1.8/6473=83, 1216=62...(18) QG2 VAL 78 - H LYS 37 far 0 100 0 - 7.0-7.8 HG2 LYS 21 - H LYS 37 far 0 63 0 - 7.2-9.9 QG2 THR 30 - H LYS 37 far 0 100 0 - 8.5-10.6 Violated in 11 structures by 0.20 A. Peak 6473 from nnoeabs.peaks (1.36, 7.19, 118.08 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 37 + H LYS 37 OK 100 100 100 100 2.0-4.5 1.8/6472=68, 1227=56...(16) HB3 LEU 20 - H LYS 37 far 0 97 0 - 7.6-9.0 Violated in 10 structures by 0.22 A. Peak 6474 from nnoeabs.peaks (1.59, 7.19, 118.08 ppm; 3.53 A): 2 out of 4 assignments used, quality = 0.98: * HD2 LYS 37 + H LYS 37 OK 98 100 100 98 3.8-4.8 3.0/6473=47, 3.0/6472=43...(17) HD3 LYS 37 + H LYS 37 OK 33 76 45 97 4.1-5.4 3.0/6473=47, 3.0/6472=43...(19) HB3 LEU 35 - H LYS 37 far 5 99 5 - 4.9-5.8 HG3 LYS 21 - H LYS 37 far 0 100 0 - 7.2-9.1 Violated in 20 structures by 0.41 A. Peak 6475 from nnoeabs.peaks (1.61, 7.19, 118.08 ppm; 3.53 A): 3 out of 8 assignments used, quality = 0.97: HG12 ILE 38 + H LYS 37 OK 83 99 100 84 3.6-4.1 1310/6478=45...(15) HD2 LYS 37 + H LYS 37 OK 74 76 100 97 3.8-4.8 3.0/6473=47, 3.0/6472=43...(17) * HD3 LYS 37 + H LYS 37 OK 44 100 45 98 4.1-5.4 3.0/6473=47, 3.0/6472=43...(19) HB3 LEU 35 - H LYS 37 far 3 60 5 - 4.9-5.8 HG3 LYS 21 - H LYS 37 far 0 85 0 - 7.2-9.1 HD2 LYS 21 - H LYS 37 far 0 90 0 - 7.5-10.6 HG LEU 20 - H LYS 37 far 0 97 0 - 8.6-10.2 HD3 LYS 21 - H LYS 37 far 0 90 0 - 8.9-10.8 Violated in 3 structures by 0.01 A. Peak 6478 from nnoeabs.peaks (6.76, 7.19, 118.08 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: * H ILE 38 + H LYS 37 OK 99 100 100 99 2.4-2.6 6484=77, 6457/6461=25...(20) Violated in 0 structures by 0.00 A. Peak 6480 from nnoeabs.peaks (6.76, 6.76, 115.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + H ILE 38 OK 100 100 - 100 Peak 6481 from nnoeabs.peaks (3.75, 6.76, 115.48 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 35 + H ILE 38 OK 99 100 100 99 2.9-3.2 1073=70, 1074/6495=48...(18) HA ARG 36 + H ILE 38 OK 94 99 100 96 4.1-4.8 3.6/6478=51...(12) HA GLU 75 - H ILE 38 far 0 65 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (8.25, 6.76, 115.48 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + H ILE 38 OK 100 100 100 100 3.9-4.4 6457=100, 6461/6478=91...(10) Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (3.75, 6.76, 115.48 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 35 + H ILE 38 OK 98 99 100 99 2.9-3.2 1073=73, 1074/6495=50...(18) * HA ARG 36 + H ILE 38 OK 96 100 100 96 4.1-4.8 3.6/6478=53...(13) HA GLU 75 - H ILE 38 far 0 85 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 6484 from nnoeabs.peaks (7.19, 6.76, 115.48 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + H ILE 38 OK 100 100 100 100 2.4-2.6 6478=100, 6461/6457=32...(21) Violated in 0 structures by 0.00 A. Peak 6485 from nnoeabs.peaks (3.94, 6.76, 115.48 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 37 + H ILE 38 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 17 - H ILE 38 far 0 96 0 - 6.5-7.6 HA GLU 72 - H ILE 38 far 0 100 0 - 8.5-9.7 HA CYS 54 - H ILE 38 far 0 87 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (1.67, 6.76, 115.48 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 37 + H ILE 38 OK 94 100 100 94 2.7-4.0 4.1=52, 4.0/6478=38...(14) * HB2 LYS 37 + H ILE 38 OK 94 100 100 94 3.8-4.3 4.1=52, 4.0/6478=38...(13) QB ALA 77 - H ILE 38 far 0 100 0 - 8.0-8.9 Violated in 9 structures by 0.06 A. Peak 6487 from nnoeabs.peaks (1.66, 6.76, 115.48 ppm; 3.07 A): 2 out of 3 assignments used, quality = 0.99: * HB3 LYS 37 + H ILE 38 OK 89 100 100 89 2.7-4.0 4.1=41, 4.0/6478=32...(14) HB2 LYS 37 + H ILE 38 OK 89 100 100 89 3.8-4.3 4.1=41, 4.0/6478=32...(13) QB ALA 77 - H ILE 38 far 0 100 0 - 8.0-8.9 Violated in 10 structures by 0.18 A. Peak 6488 from nnoeabs.peaks (1.28, 6.76, 115.48 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 37 + H ILE 38 OK 100 100 100 100 1.9-5.2 6472/6478=76...(14) QG2 VAL 78 + H ILE 38 OK 100 100 100 100 5.1-5.7 7882/4.0=81, 8835/3.0=78...(15) HG2 LYS 21 - H ILE 38 far 0 63 0 - 7.2-9.9 QG2 THR 30 - H ILE 38 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (1.36, 6.76, 115.48 ppm; 5.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 37 + H ILE 38 OK 100 100 100 100 1.9-4.5 6473/6478=90, 7853=73...(13) HB3 LEU 20 + H ILE 38 OK 71 97 75 97 6.4-7.5 3.1/7417=70...(9) Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (1.59, 6.76, 115.48 ppm; 3.39 A): 3 out of 4 assignments used, quality = 0.98: * HD2 LYS 37 + H ILE 38 OK 87 100 100 87 2.6-4.5 6474/6478=35...(12) HD3 LYS 37 + H ILE 38 OK 65 76 100 86 2.9-4.7 3.5/6487=25, 3.5/6487=24...(16) HB3 LEU 35 + H ILE 38 OK 57 99 70 82 4.5-5.3 3.0/1073=42, 3.1/7908=32...(9) HG3 LYS 21 - H ILE 38 far 0 100 0 - 6.9-8.7 Violated in 2 structures by 0.04 A. Peak 6491 from nnoeabs.peaks (1.61, 6.76, 115.48 ppm; 3.39 A): 4 out of 8 assignments used, quality = 1.00: HG12 ILE 38 + H ILE 38 OK 98 99 100 100 1.9-2.1 1.8/6498=67, 1310=66...(20) * HD3 LYS 37 + H ILE 38 OK 91 100 100 91 2.9-4.7 3.5/6487=25, 3.5/6487=24...(17) HD2 LYS 37 + H ILE 38 OK 62 76 100 82 2.6-4.5 3.5/6487=25, 3.5/6487=24...(12) HB3 LEU 35 + H ILE 38 OK 33 60 70 78 4.5-5.3 3.0/1073=42, 3.1/7908=32...(9) HG3 LYS 21 - H ILE 38 far 0 85 0 - 6.9-8.7 HG LEU 20 - H ILE 38 far 0 97 0 - 7.0-8.3 HD2 LYS 21 - H ILE 38 far 0 90 0 - 7.4-10.8 HD3 LYS 21 - H ILE 38 far 0 90 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (3.62, 6.76, 115.48 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 38 + H ILE 38 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 21 - H ILE 38 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 6495 from nnoeabs.peaks (2.11, 6.76, 115.48 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.99: * HB ILE 38 + H ILE 38 OK 99 100 100 99 2.5-2.7 3.8=60, 3.0/6498=46...(18) HB2 LEU 41 - H ILE 38 far 0 100 0 - 5.0-6.1 HB3 GLU 75 - H ILE 38 far 0 99 0 - 5.1-8.6 HB3 GLU 13 - H ILE 38 far 0 83 0 - 7.6-14.8 QE MET 27 - H ILE 38 far 0 97 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6496 from nnoeabs.peaks (0.77, 6.76, 115.48 ppm; 3.64 A): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + H ILE 38 OK 100 100 100 100 3.7-3.8 2.1/6495=77, 4.0=77...(18) QD2 LEU 20 + H ILE 38 OK 51 100 55 93 4.1-6.1 7438/7908=34...(16) QD1 LEU 17 + H ILE 38 OK 46 60 100 76 3.9-5.0 8967/7875=18...(13) Violated in 0 structures by 0.00 A. Peak 6497 from nnoeabs.peaks (1.62, 6.76, 115.48 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 38 + H ILE 38 OK 99 100 100 99 1.9-2.1 1.8/6498=56, 1310=51...(20) HD3 LYS 37 + H ILE 38 OK 80 99 95 85 2.9-4.7 3.5/6487=20, 3.5/6487=20...(17) HG3 LYS 21 - H ILE 38 far 0 65 0 - 6.9-8.7 HG LEU 20 - H ILE 38 far 0 100 0 - 7.0-8.3 HD2 LYS 21 - H ILE 38 far 0 99 0 - 7.4-10.8 HD3 LYS 21 - H ILE 38 far 0 99 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 6498 from nnoeabs.peaks (0.99, 6.76, 115.48 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 38 + H ILE 38 OK 100 100 100 100 3.5-3.6 1318=67, 2.1/6499=65...(18) QG1 VAL 50 - H ILE 38 far 0 100 0 - 7.1-8.6 QD1 LEU 29 - H ILE 38 far 0 99 0 - 8.0-9.7 QG2 ILE 19 - H ILE 38 far 0 99 0 - 9.7-10.9 Violated in 9 structures by 0.02 A. Peak 6499 from nnoeabs.peaks (0.57, 6.76, 115.48 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + H ILE 38 OK 100 100 100 100 2.6-3.3 2.1/6498=70, 1326=69...(22) QD1 LEU 35 - H ILE 38 far 4 78 5 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 6500 from nnoeabs.peaks (8.13, 6.76, 115.48 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 39 + H ILE 38 OK 100 100 100 100 2.4-2.9 6507=93, 1301/6495=37...(17) Violated in 0 structures by 0.00 A. Peak 6501 from nnoeabs.peaks (8.39, 6.76, 115.48 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H ILE 38 OK 100 100 100 100 3.8-4.5 6523/6500=88...(13) Violated in 0 structures by 0.00 A. Peak 6502 from nnoeabs.peaks (8.13, 8.13, 120.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 39 + H ALA 39 OK 100 100 - 100 Peak 6503 from nnoeabs.peaks (3.75, 8.13, 120.89 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 35 + H ALA 39 OK 98 100 100 98 3.8-4.4 1073/6500=48, 7809=44...(19) HA ARG 36 + H ALA 39 OK 97 99 100 98 3.7-4.1 1338/2.9=67, 1124=63...(15) HA GLU 75 - H ALA 39 far 0 65 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 6504 from nnoeabs.peaks (3.75, 8.13, 120.89 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 36 + H ALA 39 OK 96 100 100 96 3.7-4.1 1338/2.9=60, 1124=51...(15) HA LEU 35 + H ALA 39 OK 94 99 100 95 3.8-4.4 1073/6500=41...(18) HA GLU 75 - H ALA 39 far 0 85 0 - 6.3-7.8 Violated in 17 structures by 0.10 A. Peak 6505 from nnoeabs.peaks (7.19, 8.13, 120.89 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + H ALA 39 OK 100 100 100 100 4.0-4.4 6478/6500=90...(17) Violated in 0 structures by 0.00 A. Peak 6506 from nnoeabs.peaks (3.94, 8.13, 120.89 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 37 + H ALA 39 OK 100 100 100 100 3.8-4.7 3.6/6500=80...(12) HA LEU 17 + H ALA 39 OK 94 96 100 99 4.2-5.0 7446/7410=48, ~8965=40...(17) HA ARG 16 - H ALA 39 far 0 99 0 - 8.1-9.4 HA CYS 54 - H ALA 39 far 0 87 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 6507 from nnoeabs.peaks (6.76, 8.13, 120.89 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + H ALA 39 OK 100 100 100 100 2.4-2.9 6500=100, 6495/1301=39...(17) Violated in 0 structures by 0.00 A. Peak 6508 from nnoeabs.peaks (3.62, 8.13, 120.89 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 38 + H ALA 39 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 21 - H ALA 39 far 0 100 0 - 8.1-9.8 HA2 GLY 47 - H ALA 39 far 0 78 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 6509 from nnoeabs.peaks (2.11, 8.13, 120.89 ppm; 3.48 A): 2 out of 5 assignments used, quality = 0.99: * HB ILE 38 + H ALA 39 OK 99 100 100 99 2.3-2.9 1301=63, 6495/6500=53...(20) HB2 LEU 41 + H ALA 39 OK 23 100 30 78 4.5-5.7 1388/3.6=34...(13) HB3 GLU 13 - H ALA 39 far 0 83 0 - 5.5-12.3 HB3 GLU 75 - H ALA 39 far 0 99 0 - 6.9-10.3 QE MET 27 - H ALA 39 far 0 97 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 6510 from nnoeabs.peaks (0.77, 8.13, 120.89 ppm; 3.62 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 38 + H ALA 39 OK 99 100 100 99 3.3-3.7 4.3=58, 2.1/1301=57...(21) QD2 LEU 20 + H ALA 39 OK 73 100 75 98 3.2-5.2 2.1/7410=59, 7411=36...(26) QD1 LEU 17 + H ALA 39 OK 54 60 100 90 2.9-4.1 8967/2.9=27, ~7942=22...(16) QD1 ILE 22 - H ALA 39 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6511 from nnoeabs.peaks (1.62, 8.13, 120.89 ppm; 4.26 A): 3 out of 6 assignments used, quality = 1.00: * HG12 ILE 38 + H ALA 39 OK 100 100 100 100 3.9-4.3 2.1/1333=67, 3.0/1301=65...(20) HD3 LYS 37 + H ALA 39 OK 67 99 80 85 4.8-6.2 6497/6500=34...(10) HG LEU 20 + H ALA 39 OK 50 100 50 99 5.2-6.7 2.1/7410=78, 2.1/7411=47...(18) HD2 LYS 21 - H ALA 39 far 0 99 0 - 6.1-9.7 HG3 LYS 21 - H ALA 39 far 0 65 0 - 6.1-8.1 HD3 LYS 21 - H ALA 39 far 0 99 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 6512 from nnoeabs.peaks (0.99, 8.13, 120.89 ppm; 4.95 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 38 + H ALA 39 OK 100 100 100 100 4.7-5.1 6498/6500=85...(17) QG1 VAL 50 + H ALA 39 OK 74 100 90 82 5.2-7.2 7441/7410=38...(8) QG2 ILE 19 - H ALA 39 far 0 99 0 - 7.9-9.0 QD1 LEU 29 - H ALA 39 far 0 99 0 - 8.3-10.2 QG1 VAL 81 - H ALA 39 far 0 60 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 6513 from nnoeabs.peaks (0.57, 8.13, 120.89 ppm; 5.42 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + H ALA 39 OK 100 100 100 100 4.4-4.7 1333=100, 1288/3.6=93...(21) QD1 LEU 35 + H ALA 39 OK 76 78 100 98 4.1-6.7 3.8/7809=67...(14) Violated in 0 structures by 0.00 A. Peak 6514 from nnoeabs.peaks (3.70, 8.13, 120.89 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 39 + H ALA 39 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 75 - H ALA 39 far 0 73 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 6515 from nnoeabs.peaks (1.44, 8.13, 120.89 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 39 + H ALA 39 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 35 - H ALA 39 far 0 81 0 - 6.0-7.2 HB3 ARG 16 - H ALA 39 far 0 93 0 - 6.8-9.0 QB ALA 45 - H ALA 39 far 0 76 0 - 7.7-8.8 QB ALA 79 - H ALA 39 far 0 60 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (8.39, 8.13, 120.89 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H ALA 39 OK 100 100 100 100 2.5-2.7 6523=100, 6525/2.9=59...(13) Violated in 0 structures by 0.00 A. Peak 6517 from nnoeabs.peaks (7.48, 8.13, 120.89 ppm; 5.58 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + H ALA 39 OK 100 100 100 100 3.7-4.2 6535=100, 6537/6523=92...(13) H PHE 74 - H ALA 39 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 6518 from nnoeabs.peaks (8.39, 8.39, 120.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H GLU 40 OK 100 100 - 100 Peak 6519 from nnoeabs.peaks (3.75, 8.39, 120.19 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: * HA ARG 36 + H GLU 40 OK 98 100 100 98 4.4-5.4 1338/6525=78...(11) HA LEU 35 - H GLU 40 far 0 99 0 - 6.1-6.7 HA GLU 75 - H GLU 40 far 0 85 0 - 7.2-8.6 Violated in 17 structures by 0.37 A. Peak 6520 from nnoeabs.peaks (3.94, 8.39, 120.19 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 37 + H GLU 40 OK 100 100 100 100 3.2-3.5 1191=70, 7949/6530=53...(16) HA LEU 17 - H GLU 40 far 5 96 5 - 5.5-6.4 HA ARG 16 - H GLU 40 far 0 99 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 6521 from nnoeabs.peaks (6.76, 8.39, 120.19 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + H GLU 40 OK 100 100 100 100 3.8-4.5 6501=100, 6500/6523=98...(13) Violated in 0 structures by 0.00 A. Peak 6523 from nnoeabs.peaks (8.13, 8.39, 120.19 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 39 + H GLU 40 OK 100 100 100 100 2.5-2.7 6516=98, 2.9/6525=58...(13) H ALA 15 - H GLU 40 far 0 97 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 6524 from nnoeabs.peaks (3.70, 8.39, 120.19 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 39 + H GLU 40 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 75 - H GLU 40 far 0 73 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 6525 from nnoeabs.peaks (1.44, 8.39, 120.19 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 39 + H GLU 40 OK 100 100 100 100 2.5-2.9 3.6=92, 2.9/6523=53...(14) HB3 ARG 16 - H GLU 40 far 0 93 0 - 6.6-8.9 QB ALA 45 - H GLU 40 far 0 76 0 - 7.4-8.2 HG LEU 35 - H GLU 40 far 0 81 0 - 8.6-9.6 QB ALA 79 - H GLU 40 far 0 60 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 6526 from nnoeabs.peaks (3.87, 8.39, 120.19 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 40 + H GLU 40 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 14 - H GLU 40 far 0 78 0 - 6.8-8.9 HA LEU 20 - H GLU 40 far 0 85 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (2.20, 8.39, 120.19 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 40 + H GLU 40 OK 97 100 100 97 2.8-3.9 1.8/6530=60, 1366=51...(10) * HB2 GLU 40 + H GLU 40 OK 96 100 100 96 2.3-3.6 4.0=49, 3.0/6530=44...(12) HB2 ARG 16 - H GLU 40 far 0 83 0 - 6.0-9.3 HB VAL 78 - H GLU 40 far 0 71 0 - 7.5-8.8 HG2 GLN 71 - H GLU 40 far 0 60 0 - 9.0-11.6 HB VAL 50 - H GLU 40 far 0 87 0 - 9.7-11.6 Violated in 1 structures by 0.00 A. Peak 6528 from nnoeabs.peaks (2.04, 8.39, 120.19 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 40 + H GLU 40 OK 99 100 100 99 2.3-3.6 4.0=71, 3.0/6530=56...(11) HG LEU 41 + H GLU 40 OK 73 100 100 73 3.6-5.1 1406/6537=44...(8) HG2 PRO 43 - H GLU 40 far 0 73 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (2.20, 8.39, 120.19 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 40 + H GLU 40 OK 97 100 100 97 2.8-3.9 1.8/6530=60, 1366=51...(10) HB2 GLU 40 + H GLU 40 OK 96 100 100 96 2.3-3.6 4.0=49, 3.0/6530=44...(12) HB2 ARG 16 - H GLU 40 far 0 83 0 - 6.0-9.3 HB VAL 78 - H GLU 40 far 0 71 0 - 7.5-8.8 HG2 GLN 71 - H GLU 40 far 0 60 0 - 9.0-11.6 HB VAL 50 - H GLU 40 far 0 87 0 - 9.7-11.6 Violated in 1 structures by 0.00 A. Peak 6530 from nnoeabs.peaks (2.42, 8.39, 120.19 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + H GLU 40 OK 100 100 100 100 2.2-3.3 1373=75, 1.8/1366=60...(13) Violated in 0 structures by 0.00 A. Peak 6531 from nnoeabs.peaks (7.48, 8.39, 120.19 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + H GLU 40 OK 100 100 100 100 2.4-2.7 6537=100, 6542/6530=34...(13) Violated in 0 structures by 0.00 A. Peak 6532 from nnoeabs.peaks (7.48, 7.48, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + H LEU 41 OK 100 100 - 100 Peak 6533 from nnoeabs.peaks (3.94, 7.48, 117.62 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 37 + H LEU 41 OK 100 100 100 100 4.3-4.9 6520/6537=75, 7854=67...(14) HA LEU 17 - H LEU 41 far 0 96 0 - 7.3-8.1 HA ARG 16 - H LEU 41 far 0 99 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6534 from nnoeabs.peaks (3.62, 7.48, 117.62 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 38 + H LEU 41 OK 100 100 100 100 3.2-3.8 1290=74, 1388/6544=50...(15) Violated in 0 structures by 0.00 A. Peak 6535 from nnoeabs.peaks (8.13, 7.48, 117.62 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 39 + H LEU 41 OK 100 100 100 100 3.7-4.2 6523/6537=80...(13) Violated in 0 structures by 0.00 A. Peak 6536 from nnoeabs.peaks (3.70, 7.48, 117.62 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * HA ALA 39 + H LEU 41 OK 100 100 100 100 3.7-4.2 3.6/6537=86, 2.1/7965=80...(13) HA GLU 75 + H LEU 41 OK 50 73 85 80 5.9-7.0 8785/7964=29...(8) Violated in 0 structures by 0.00 A. Peak 6537 from nnoeabs.peaks (8.39, 7.48, 117.62 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H LEU 41 OK 100 100 100 100 2.4-2.7 6531=92, 6530/6542=32...(13) Violated in 0 structures by 0.00 A. Peak 6538 from nnoeabs.peaks (3.87, 7.48, 117.62 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 40 + H LEU 41 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 14 - H LEU 41 far 0 78 0 - 9.1-11.2 HA LEU 20 - H LEU 41 far 0 85 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (2.20, 7.48, 117.62 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 40 + H LEU 41 OK 98 100 100 98 2.4-5.3 1.8/6542=51, 1367/3.6=50...(9) * HB2 GLU 40 + H LEU 41 OK 97 100 100 97 2.9-4.3 4.6=56, 4.0/6537=48...(9) HB VAL 78 - H LEU 41 far 0 71 0 - 5.4-6.7 HB2 ARG 16 - H LEU 41 far 0 83 0 - 7.4-10.4 HG2 GLN 71 - H LEU 41 far 0 60 0 - 8.5-10.9 HB VAL 50 - H LEU 41 far 0 87 0 - 9.8-11.3 Violated in 2 structures by 0.00 A. Peak 6540 from nnoeabs.peaks (2.04, 7.48, 117.62 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 41 + H LEU 41 OK 99 100 100 99 2.0-3.1 1406=49, 3.0/6544=48...(17) * HB3 GLU 40 + H LEU 41 OK 86 100 100 86 2.9-4.2 4.0/6537=30, 4.6=30...(8) HG2 PRO 43 - H LEU 41 far 0 73 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (2.20, 7.48, 117.62 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 40 + H LEU 41 OK 98 100 100 98 2.4-5.3 1.8/6542=51, 1367/3.6=50...(9) HB2 GLU 40 + H LEU 41 OK 97 100 100 97 2.9-4.3 4.6=56, 4.0/6537=48...(9) HB VAL 78 - H LEU 41 far 0 71 0 - 5.4-6.7 HB2 ARG 16 - H LEU 41 far 0 83 0 - 7.4-10.4 HG2 GLN 71 - H LEU 41 far 0 60 0 - 8.5-10.9 HB VAL 50 - H LEU 41 far 0 87 0 - 9.8-11.3 Violated in 2 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (2.42, 7.48, 117.62 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + H LEU 41 OK 100 100 100 100 2.9-4.7 4.9=86, 6530/6537=77...(10) Violated in 7 structures by 0.01 A. Peak 6543 from nnoeabs.peaks (4.23, 7.48, 117.62 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H LEU 41 OK 100 100 100 100 2.8-2.9 2.9=100 HA SER 86 - H LEU 41 far 0 76 0 - 7.5-21.4 Violated in 0 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (2.11, 7.48, 117.62 ppm; 3.11 A): 1 out of 7 assignments used, quality = 0.99: * HB2 LEU 41 + H LEU 41 OK 99 100 100 99 2.1-2.8 1389=61, 1.8/6545=58...(19) HB ILE 38 - H LEU 41 far 0 100 0 - 5.2-5.6 HB3 GLU 13 - H LEU 41 far 0 71 0 - 5.3-11.9 HG2 ARG 16 - H LEU 41 far 0 68 0 - 6.6-9.5 HB3 GLU 75 - H LEU 41 far 0 100 0 - 6.7-9.6 HB3 MET 82 - H LEU 41 far 0 97 0 - 7.6-9.1 HB2 MET 82 - H LEU 41 far 0 78 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 6545 from nnoeabs.peaks (1.74, 7.48, 117.62 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 41 + H LEU 41 OK 100 100 100 100 3.4-3.6 1.8/6544=81, 1398=70...(14) HB2 MET 42 - H LEU 41 far 9 60 15 - 4.8-6.3 Violated in 19 structures by 0.09 A. Peak 6546 from nnoeabs.peaks (2.04, 7.48, 117.62 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 41 + H LEU 41 OK 99 100 100 99 2.0-3.1 1406=49, 3.0/6544=48...(17) HB3 GLU 40 + H LEU 41 OK 86 100 100 86 2.9-4.2 4.0/6537=30, 4.6=30...(8) HG2 PRO 43 - H LEU 41 far 0 78 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 6547 from nnoeabs.peaks (0.87, 7.48, 117.62 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 41 + H LEU 41 OK 100 100 100 100 2.5-4.1 1414=71, 1415/2.9=67...(17) QD1 LEU 41 + H LEU 41 OK 65 65 100 100 3.2-3.7 3.1/6544=60, 2.1/1406=59...(18) QD2 LEU 17 - H LEU 41 far 0 76 0 - 7.0-8.7 QD1 ILE 19 - H LEU 41 far 0 85 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 6548 from nnoeabs.peaks (0.90, 7.48, 117.62 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + H LEU 41 OK 100 100 100 100 3.2-3.7 3.1/6544=53, 2.1/1406=51...(20) QG1 VAL 78 + H LEU 41 OK 84 97 100 87 3.4-4.7 8861/6545=26...(14) QD2 LEU 41 + H LEU 41 OK 65 65 100 99 2.5-4.1 3.1/6544=53, 2.1/1406=51...(15) QD1 ILE 33 - H LEU 41 far 0 97 0 - 8.9-10.4 QD1 ILE 19 - H LEU 41 far 0 99 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 6549 from nnoeabs.peaks (7.00, 7.48, 117.62 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + H LEU 41 OK 100 100 100 100 2.6-2.7 6551=100, 6553/6544=41...(14) HD22 ASN 34 - H LEU 41 far 0 100 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 6550 from nnoeabs.peaks (7.00, 7.00, 114.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + H MET 42 OK 100 100 - 100 Peak 6551 from nnoeabs.peaks (7.48, 7.00, 114.95 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 41 + H MET 42 OK 99 100 100 99 2.6-2.7 6549=88, 6544/6553=37...(14) H GLN 83 - H MET 42 far 0 76 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 6552 from nnoeabs.peaks (4.23, 7.00, 114.95 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H MET 42 OK 100 100 100 100 3.2-3.5 3.6=100 HA SER 86 - H MET 42 far 0 76 0 - 7.1-19.9 Violated in 0 structures by 0.00 A. Peak 6553 from nnoeabs.peaks (2.11, 7.00, 114.95 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.99: * HB2 LEU 41 + H MET 42 OK 99 100 100 99 3.0-3.8 6544/6551=73, 4.6=71...(11) HB3 GLU 13 - H MET 42 far 4 71 5 - 5.0-10.7 HG2 ARG 16 - H MET 42 far 0 68 0 - 5.7-8.8 HB3 MET 82 - H MET 42 far 0 97 0 - 6.0-7.7 HB2 MET 82 - H MET 42 far 0 78 0 - 6.5-7.9 HB ILE 38 - H MET 42 far 0 100 0 - 6.5-7.3 HB3 GLU 75 - H MET 42 far 0 100 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (1.74, 7.00, 114.95 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LEU 41 + H MET 42 OK 97 100 100 97 3.6-4.5 1.8/6553=59...(12) HB2 MET 42 + H MET 42 OK 60 60 100 99 2.6-3.8 3.8=84, 3.0/6562=51...(14) Violated in 0 structures by 0.00 A. Peak 6555 from nnoeabs.peaks (2.04, 7.00, 114.95 ppm; 4.57 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 41 + H MET 42 OK 99 100 100 99 4.4-5.0 3.0/6553=72...(9) HB3 GLU 40 + H MET 42 OK 94 100 100 94 4.8-5.5 2.9/7999=64, 4.6/6551=60...(4) HG2 PRO 43 + H MET 42 OK 76 78 100 97 5.4-6.0 2.3/8012=82, 2.3/8011=79...(5) Violated in 0 structures by 0.00 A. Peak 6556 from nnoeabs.peaks (0.87, 7.00, 114.95 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 41 + H MET 42 OK 100 100 100 100 4.3-5.0 1415/3.6=88, 3.1/6553=76...(10) QD1 LEU 41 + H MET 42 OK 65 65 100 99 4.7-5.4 3.1/6553=76, 4.8/6551=64...(11) QD2 LEU 17 - H MET 42 far 0 76 0 - 7.7-9.9 QD1 ILE 19 - H MET 42 far 0 85 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 6557 from nnoeabs.peaks (0.90, 7.00, 114.95 ppm; 4.31 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 41 + H MET 42 OK 99 100 100 99 4.7-5.4 3.1/6553=63...(13) QG1 VAL 78 + H MET 42 OK 96 97 100 99 2.8-4.4 8853/3.0=53...(15) QD2 LEU 41 + H MET 42 OK 64 65 100 98 4.3-5.0 3.1/6553=63, 4.8/6551=51...(10) QD1 ILE 19 - H MET 42 far 0 99 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 6558 from nnoeabs.peaks (4.85, 7.00, 114.95 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + H MET 42 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6559 from nnoeabs.peaks (1.71, 7.00, 114.95 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 42 + H MET 42 OK 99 100 100 99 2.6-3.8 3.8=82, 3.0/6562=51...(15) HB3 LEU 41 + H MET 42 OK 58 60 100 96 3.6-4.5 1.8/6553=58, 4.6=47...(12) Violated in 0 structures by 0.00 A. Peak 6560 from nnoeabs.peaks (2.27, 7.00, 114.95 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 42 + H MET 42 OK 100 100 100 100 2.4-3.8 3.8=85, 3.0/6562=52...(16) HG2 MET 42 + H MET 42 OK 92 95 100 97 2.0-4.4 1.8/6562=66, 1451=45...(14) HG3 GLU 49 - H MET 42 far 0 100 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 6561 from nnoeabs.peaks (2.29, 7.00, 114.95 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 42 + H MET 42 OK 97 100 100 97 2.0-4.4 1.8/6562=66, 1451=48...(14) HB3 MET 42 + H MET 42 OK 94 95 100 100 2.4-3.8 3.8=85, 3.0/6562=52...(15) HG3 GLU 49 - H MET 42 far 0 87 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 6562 from nnoeabs.peaks (2.86, 7.00, 114.95 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 42 + H MET 42 OK 100 100 100 100 1.9-3.6 1458=65, 1.8/1451=55...(19) HE2 LYS 37 - H MET 42 far 0 68 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (1.91, 7.00, 114.95 ppm; 4.92 A): 3 out of 6 assignments used, quality = 1.00: * QE MET 42 + H MET 42 OK 100 100 100 100 3.4-5.1 3.3/6562=79, 1466/3.0=68...(13) HB2 PRO 43 + H MET 42 OK 83 100 85 97 5.2-6.5 3.0/8012=81, 3.0/8011=78...(5) QE MET 82 + H MET 42 OK 60 93 65 99 5.0-6.8 8923/3.0=75...(11) HB VAL 81 - H MET 42 far 0 73 0 - 7.9-9.4 HB3 PRO 11 - H MET 42 far 0 87 0 - 9.6-15.8 HB3 ARG 36 - H MET 42 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6564 from nnoeabs.peaks (8.00, 8.00, 110.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + H GLY 44 OK 100 100 - 100 Peak 6565 from nnoeabs.peaks (4.17, 8.00, 110.58 ppm; 3.21 A): 1 out of 1 assignment used, quality = 0.94: * HA PRO 43 + H GLY 44 OK 94 100 100 94 2.2-3.4 1499=86, 3.8/6569=23...(7) Violated in 10 structures by 0.09 A. Peak 6566 from nnoeabs.peaks (1.91, 8.00, 110.58 ppm; 4.53 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 43 + H GLY 44 OK 100 100 100 100 3.6-4.6 4.1=100 QE MET 82 + H GLY 44 OK 68 95 90 80 2.8-6.5 8925/6574=47...(7) QE MET 42 - H GLY 44 far 5 100 5 - 5.8-8.2 HB3 PRO 11 - H GLY 44 far 0 85 0 - 7.5-17.2 HB VAL 81 - H GLY 44 far 0 76 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 6567 from nnoeabs.peaks (2.08, 8.00, 110.58 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 43 + H GLY 44 OK 100 100 100 100 3.6-4.4 4.1=100 HG2 PRO 43 + H GLY 44 OK 88 95 100 93 3.0-5.8 3.8/6565=70, 1.8/6569=67...(6) HB2 MET 82 - H GLY 44 far 14 93 15 - 5.4-9.7 HG3 GLU 13 - H GLY 44 far 5 100 5 - 5.5-11.6 HB3 GLU 13 - H GLY 44 far 0 97 0 - 6.6-12.3 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (2.06, 8.00, 110.58 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: HB3 PRO 43 + H GLY 44 OK 95 95 100 100 3.6-4.4 4.1=100 * HG2 PRO 43 + H GLY 44 OK 93 100 100 93 3.0-5.8 3.8/6565=70, 1.8/6569=67...(6) HB2 MET 82 - H GLY 44 far 10 65 15 - 5.4-9.7 HG3 GLU 13 - H GLY 44 far 5 98 5 - 5.5-11.6 HB3 GLU 13 - H GLY 44 far 0 73 0 - 6.6-12.3 HB3 GLU 40 - H GLY 44 far 0 73 0 - 7.7-9.6 HG LEU 41 - H GLY 44 far 0 78 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (1.95, 8.00, 110.58 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.93: * HG3 PRO 43 + H GLY 44 OK 93 100 100 93 4.4-5.8 3.8/6565=80, 1.8/6568=44...(7) HG2 GLU 13 - H GLY 44 far 9 95 10 - 4.5-10.9 HG3 PRO 11 - H GLY 44 far 5 99 5 - 5.5-17.8 HB2 GLU 13 - H GLY 44 far 0 73 0 - 6.9-11.8 HB VAL 81 - H GLY 44 far 0 78 0 - 8.8-11.5 Violated in 10 structures by 0.12 A. Peak 6572 from nnoeabs.peaks (3.64, 8.00, 110.58 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 44 + H GLY 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 47 - H GLY 44 far 0 99 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 6573 from nnoeabs.peaks (4.01, 8.00, 110.58 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 44 + H GLY 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 11 - H GLY 44 far 4 83 5 - 4.5-18.3 HA ALA 79 - H GLY 44 far 0 76 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 6574 from nnoeabs.peaks (7.40, 8.00, 110.58 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.98: * H ALA 45 + H GLY 44 OK 98 100 100 98 1.9-3.2 6576=94, 8049/6565=34...(4) Violated in 0 structures by 0.00 A. Peak 6575 from nnoeabs.peaks (7.40, 7.40, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + H ALA 45 OK 100 100 - 100 Peak 6576 from nnoeabs.peaks (8.00, 7.40, 121.96 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + H ALA 45 OK 100 100 100 100 1.9-3.2 6574=100, 6565/8049=36...(4) Violated in 0 structures by 0.00 A. Peak 6577 from nnoeabs.peaks (3.64, 7.40, 121.96 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 44 + H ALA 45 OK 100 100 100 100 3.0-3.6 3.6=100 HA2 GLY 47 - H ALA 45 far 0 99 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 6578 from nnoeabs.peaks (4.01, 7.40, 121.96 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 44 + H ALA 45 OK 100 100 100 100 2.5-3.5 3.6=100 HD3 PRO 11 - H ALA 45 far 8 83 10 - 4.2-18.1 HA ALA 79 - H ALA 45 far 0 76 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 6579 from nnoeabs.peaks (4.49, 7.40, 121.96 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + H ALA 45 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6580 from nnoeabs.peaks (1.46, 7.40, 121.96 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 45 + H ALA 45 OK 100 100 100 100 2.1-2.6 2.9=100 HB3 ARG 16 - H ALA 45 far 0 98 0 - 5.3-8.1 QB ALA 39 - H ALA 45 far 0 76 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 6581 from nnoeabs.peaks (9.32, 7.40, 121.96 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + H ALA 45 OK 100 100 100 100 4.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6582 from nnoeabs.peaks (9.32, 9.32, 117.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + H SER 46 OK 100 100 - 100 Peak 6584 from nnoeabs.peaks (4.49, 9.32, 117.00 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.93: * HA ALA 45 + H SER 46 OK 93 100 100 93 2.1-2.7 1543=91, 8132/8086=20 Violated in 0 structures by 0.00 A. Peak 6585 from nnoeabs.peaks (1.46, 9.32, 117.00 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 45 + H SER 46 OK 100 100 100 100 1.9-3.4 3.6=100 HB3 ARG 16 - H SER 46 far 0 98 0 - 6.1-8.8 QB ALA 39 - H SER 46 far 0 76 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 6586 from nnoeabs.peaks (4.66, 9.32, 117.00 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 46 + H SER 46 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 85 - H SER 46 far 0 100 0 - 8.7-17.9 Violated in 0 structures by 0.00 A. Peak 6587 from nnoeabs.peaks (3.91, 9.32, 117.00 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 46 + H SER 46 OK 100 100 100 100 2.1-3.5 3.9=100 HA ARG 16 - H SER 46 far 0 68 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 6588 from nnoeabs.peaks (4.36, 9.32, 117.00 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 46 + H SER 46 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 6590 from nnoeabs.peaks (9.16, 9.16, 108.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H GLY 47 OK 100 100 - 100 Peak 6592 from nnoeabs.peaks (4.66, 9.16, 108.16 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 46 + H GLY 47 OK 100 100 100 100 2.3-2.6 3.6=96, 3.0/6594=50...(7) HA HIS 3 - H GLY 47 far 0 95 0 - 7.8-32.2 Violated in 0 structures by 0.00 A. Peak 6593 from nnoeabs.peaks (3.91, 9.16, 108.16 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 46 + H GLY 47 OK 100 100 100 100 3.1-4.1 4.5=94, 1.8/6594=91...(5) HA ARG 16 - H GLY 47 far 7 68 10 - 4.8-7.8 HA LEU 20 - H GLY 47 far 0 90 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 6594 from nnoeabs.peaks (4.36, 9.16, 108.16 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.98: * HB3 SER 46 + H GLY 47 OK 98 100 100 98 2.1-3.0 1562=64, 3.0/6592=61...(6) Violated in 0 structures by 0.00 A. Peak 6595 from nnoeabs.peaks (3.64, 9.16, 108.16 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 47 + H GLY 47 OK 100 100 100 100 2.3-2.8 3.0=100 HD3 ARG 16 - H GLY 47 far 0 65 0 - 5.4-10.8 HA2 GLY 44 - H GLY 47 far 0 99 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 6596 from nnoeabs.peaks (4.09, 9.16, 108.16 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + H GLY 47 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6597 from nnoeabs.peaks (8.30, 9.16, 108.16 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + H GLY 47 OK 100 100 100 100 2.7-2.9 6600=100, 8109/6592=56...(5) H HIS 4 - H GLY 47 far 0 65 0 - 7.7-29.8 Violated in 0 structures by 0.00 A. Peak 6599 from nnoeabs.peaks (8.30, 8.30, 123.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 48 + H ALA 48 OK 100 100 - 100 Peak 6600 from nnoeabs.peaks (9.16, 8.30, 123.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H ALA 48 OK 100 100 100 100 2.7-2.9 6597=96, 6592/8109=55...(5) Violated in 0 structures by 0.00 A. Peak 6601 from nnoeabs.peaks (3.64, 8.30, 123.12 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 47 + H ALA 48 OK 100 100 100 100 2.9-3.6 3.6=100 HD3 ARG 16 - H ALA 48 far 0 65 0 - 7.0-12.3 HA2 GLY 44 - H ALA 48 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 6602 from nnoeabs.peaks (4.09, 8.30, 123.12 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + H ALA 48 OK 100 100 100 100 2.7-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6603 from nnoeabs.peaks (4.04, 8.30, 123.12 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 48 + H ALA 48 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 11 - H ALA 48 far 5 97 5 - 4.8-17.1 HA3 GLY 44 - H ALA 48 far 0 57 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6604 from nnoeabs.peaks (1.38, 8.30, 123.12 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 48 + H ALA 48 OK 99 100 100 99 2.0-2.2 2.9=99, 6613/6605=30...(4) Violated in 0 structures by 0.00 A. Peak 6605 from nnoeabs.peaks (7.83, 8.30, 123.12 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 49 + H ALA 48 OK 99 100 100 99 2.5-2.7 6611=88, 6613/6604=63...(7) Violated in 0 structures by 0.00 A. Peak 6606 from nnoeabs.peaks (8.05, 8.30, 123.12 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 50 + H ALA 48 OK 100 100 100 100 3.8-4.4 6624=100, 6619/6605=89...(7) H LEU 17 - H ALA 48 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 6607 from nnoeabs.peaks (7.83, 7.83, 121.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + H GLU 49 OK 100 100 - 100 H ASP 73 + H ASP 73 OK 96 96 - 100 Peak 6608 from nnoeabs.peaks (9.16, 7.83, 121.27 ppm; 6.44 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + H GLU 49 OK 100 100 100 100 4.2-4.6 6600/6605=94...(6) Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (8.30, 7.83, 121.27 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + H GLU 49 OK 100 100 100 100 2.5-2.7 6605=100, 6604/6613=67...(6) H HIS 4 - H GLU 49 far 0 65 0 - 7.1-32.1 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (4.04, 7.83, 121.27 ppm; 4.26 A): 2 out of 9 assignments used, quality = 1.00: * HA ALA 48 + H GLU 49 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 74 + H ASP 73 OK 85 90 100 95 5.1-5.4 3.0/7020=75, 3.6/7015=44...(8) HA ALA 79 - H SER 86 far 5 36 15 - 4.9-14.0 HD3 PRO 11 - H GLU 49 far 0 97 0 - 6.7-18.6 HA ILE 33 - H ASP 73 far 0 94 0 - 6.8-7.7 HA ALA 61 - H ASP 73 far 0 59 0 - 7.1-8.1 HA THR 30 - H ASP 73 far 0 94 0 - 8.8-9.9 HA3 GLY 44 - H GLU 49 far 0 57 0 - 9.0-9.9 HA2 GLY 32 - H ASP 73 far 0 82 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 6613 from nnoeabs.peaks (1.38, 7.83, 121.27 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.98: * QB ALA 48 + H GLU 49 OK 98 100 100 98 2.4-2.8 1585=83, 6604/6605=49...(10) QB ALA 61 - H ASP 73 far 0 88 0 - 5.5-6.4 QB ALA 48 - H SER 86 far 0 38 0 - 7.0-18.0 HG2 LYS 80 - H SER 86 far 0 29 0 - 7.3-14.8 HG3 LYS 37 - H ASP 73 far 0 78 0 - 8.7-11.9 HG3 LYS 37 - H SER 86 far 0 27 0 - 9.7-23.9 Violated in 0 structures by 0.00 A. Peak 6614 from nnoeabs.peaks (3.96, 7.83, 121.27 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 49 + H GLU 49 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 72 + H ASP 73 OK 88 88 100 100 3.5-3.5 3.6=96, 3.0/7000=54...(11) HA ARG 16 - H GLU 49 far 0 76 0 - 7.7-9.7 HA GLU 49 - H SER 86 far 0 38 0 - 8.0-18.0 HA CYS 54 - H ASP 73 far 0 96 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 6615 from nnoeabs.peaks (2.48, 7.83, 121.27 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.99: * HB2 GLU 49 + H GLU 49 OK 99 100 100 99 2.3-3.6 3.7=82, 3.0/6618=50...(12) HG3 GLN 71 - H ASP 73 far 5 92 5 - 4.9-6.5 HG2 MET 82 - H GLU 49 far 0 100 0 - 7.0-9.6 HB VAL 53 - H GLU 49 far 0 95 0 - 7.2-8.3 HG2 MET 82 - H SER 86 far 0 38 0 - 8.1-14.0 HB2 GLU 49 - H SER 86 far 0 38 0 - 9.3-17.7 Violated in 10 structures by 0.04 A. Peak 6616 from nnoeabs.peaks (1.78, 7.83, 121.27 ppm; 3.79 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLU 49 + H GLU 49 OK 100 100 100 100 2.2-3.6 3.7=100 HB2 LYS 84 - H SER 86 poor 14 36 40 - 2.3-7.6 HG2 PRO 11 - H GLU 49 far 0 100 0 - 5.7-17.3 QE MET 76 - H ASP 73 far 0 95 0 - 5.8-7.5 QE MET 76 - H SER 86 far 0 37 0 - 5.9-15.1 HB2 ARG 66 - H ASP 73 far 0 94 0 - 6.4-10.1 HB3 GLU 49 - H SER 86 far 0 38 0 - 7.7-16.9 HB2 LYS 84 - H GLU 49 far 0 99 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (2.20, 7.83, 121.27 ppm; 3.70 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLU 49 + H GLU 49 OK 100 100 100 100 2.1-4.3 1.8/6618=74, 1608=66...(9) HB VAL 50 + H GLU 49 OK 65 76 95 90 4.7-6.3 3.9/6619=47, 2.1/8131=47...(9) HG2 GLU 72 + H ASP 73 OK 63 90 75 94 2.0-5.3 3.0/7007=48, 2422/3.6=46...(5) HG2 GLU 49 - H SER 86 far 0 38 0 - 7.5-17.3 HB2 ARG 16 - H GLU 49 far 0 71 0 - 8.3-10.4 HB2 GLU 40 - H SER 86 far 0 37 0 - 8.9-22.9 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (2.27, 7.83, 121.27 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLU 49 + H GLU 49 OK 100 100 100 100 2.1-3.6 3.0/6615=59, 1615=59...(11) HB3 MET 42 - H GLU 49 far 0 100 0 - 6.5-9.3 HG2 MET 42 - H GLU 49 far 0 87 0 - 6.5-9.5 HB2 PRO 11 - H GLU 49 far 0 78 0 - 7.2-17.2 HG3 GLU 49 - H SER 86 far 0 38 0 - 8.1-18.1 HG2 GLU 56 - H SER 86 far 0 29 0 - 8.9-19.3 HB3 MET 42 - H SER 86 far 0 37 0 - 9.1-18.7 HG2 MET 42 - H SER 86 far 0 28 0 - 9.2-16.9 HG2 GLU 64 - H ASP 73 far 0 92 0 - 9.2-12.2 HG2 GLU 56 - H GLU 49 far 0 89 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 6619 from nnoeabs.peaks (8.05, 7.83, 121.27 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H GLU 49 OK 100 100 100 100 2.6-2.9 6626=96, 6644/6620=39...(15) Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (7.91, 7.83, 121.27 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 51 + H GLU 49 OK 98 100 100 98 4.0-4.7 6644/6619=63...(8) Violated in 18 structures by 0.28 A. Peak 6621 from nnoeabs.peaks (8.05, 8.05, 119.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 50 + H VAL 50 OK 100 100 - 100 H ASP 18 + H ASP 18 OK 56 56 - 100 Peak 6622 from nnoeabs.peaks (3.64, 8.05, 119.29 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 47 + H VAL 50 OK 100 100 100 100 3.3-4.9 1567=71, 8090/6634=62...(13) HD3 ARG 16 - H VAL 50 far 3 65 5 - 5.8-10.4 HD3 ARG 16 - H ASP 18 far 2 44 5 - 5.2-7.5 HA2 GLY 47 - H ASP 18 far 0 78 0 - 7.4-10.3 HA LYS 21 - H ASP 18 far 0 46 0 - 7.5-8.1 Violated in 5 structures by 0.09 A. Peak 6623 from nnoeabs.peaks (4.09, 8.05, 119.29 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 47 + H VAL 50 OK 100 100 100 100 3.5-5.3 1.8/6622=94, 1573=88...(12) HA3 GLY 47 - H ASP 18 far 0 78 0 - 7.8-10.6 Violated in 1 structures by 0.01 A. Peak 6624 from nnoeabs.peaks (8.30, 8.05, 119.29 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + H VAL 50 OK 100 100 100 100 3.8-4.4 6605/6619=75, 6606=65...(7) H HIS 4 - H VAL 50 far 0 65 0 - 9.4-29.8 Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (4.04, 8.05, 119.29 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 48 + H VAL 50 OK 100 100 100 100 3.8-5.0 3.6/6619=86...(12) HD3 PRO 11 - H VAL 50 far 0 97 0 - 6.8-17.9 HD3 PRO 11 - H ASP 18 far 0 73 0 - 7.3-12.3 HA3 GLY 44 - H VAL 50 far 0 57 0 - 9.3-10.7 HB3 SER 24 - H ASP 18 far 0 54 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 6626 from nnoeabs.peaks (7.83, 8.05, 119.29 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 49 + H VAL 50 OK 100 100 100 100 2.6-2.9 6619=100, 6620/6644=40...(15) Violated in 0 structures by 0.00 A. Peak 6627 from nnoeabs.peaks (3.96, 8.05, 119.29 ppm; 4.22 A): 3 out of 6 assignments used, quality = 1.00: * HA GLU 49 + H VAL 50 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 17 + H ASP 18 OK 77 77 100 100 3.5-3.6 3.6=100 HA ARG 16 + H ASP 18 OK 46 52 100 89 4.1-4.8 193/4.6=31, 3.0/6096=29...(16) HA ARG 16 - H VAL 50 far 0 76 0 - 6.3-8.0 HA LEU 17 - H VAL 50 far 0 100 0 - 8.2-9.7 HA CYS 54 - H VAL 50 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (2.48, 8.05, 119.29 ppm; 3.95 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + H VAL 50 OK 100 100 100 100 2.6-4.0 4.2=82, 1.8/6629=68...(13) HB VAL 53 + H VAL 50 OK 25 95 30 89 4.9-5.9 1775/3.0=28...(14) HG2 MET 82 - H VAL 50 far 0 100 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (1.78, 8.05, 119.29 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 49 + H VAL 50 OK 100 100 100 100 2.1-4.0 4.2=100 HG2 PRO 11 - H VAL 50 far 10 100 10 - 5.3-16.1 HG2 PRO 11 - H ASP 18 far 0 78 0 - 5.8-11.4 HB3 LYS 21 - H ASP 18 far 0 68 0 - 6.9-7.8 HG2 ARG 25 - H ASP 18 far 0 58 0 - 9.6-13.7 HG3 ARG 25 - H ASP 18 far 0 63 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 6630 from nnoeabs.peaks (2.20, 8.05, 119.29 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.75: HB VAL 50 + H VAL 50 OK 75 76 100 99 2.4-3.6 2.1/6634=70, 3.9=60...(20) ! HG2 GLU 49 - H VAL 50 poor 19 100 20 93 3.9-5.4 1.8/6631=41, 1609/3.6=40...(9) HB2 ARG 16 - H ASP 18 far 0 48 0 - 5.4-6.1 HB2 ARG 16 - H VAL 50 far 0 71 0 - 6.8-9.0 HB VAL 50 - H ASP 18 far 0 52 0 - 7.7-9.1 HB2 GLU 40 - H ASP 18 far 0 77 0 - 9.8-12.1 HG2 GLU 40 - H ASP 18 far 0 77 0 - 9.9-12.5 Violated in 1 structures by 0.02 A. Peak 6631 from nnoeabs.peaks (2.27, 8.05, 119.29 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.99: * HG3 GLU 49 + H VAL 50 OK 99 100 100 99 4.3-4.9 6618/6619=67...(11) HG2 MET 42 - H VAL 50 far 13 87 15 - 5.2-7.8 HB3 MET 42 - H VAL 50 far 10 100 10 - 5.5-7.8 HB2 PRO 11 - H ASP 18 far 0 54 0 - 5.9-9.4 HB2 PRO 11 - H VAL 50 far 0 78 0 - 6.8-16.0 HG2 GLU 56 - H VAL 50 far 0 89 0 - 8.9-11.7 HG2 MET 42 - H ASP 18 far 0 61 0 - 9.3-13.3 HB3 MET 42 - H ASP 18 far 0 77 0 - 9.3-12.7 Violated in 19 structures by 0.22 A. Peak 6632 from nnoeabs.peaks (3.43, 8.05, 119.29 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 50 + H VAL 50 OK 100 100 100 100 2.8-2.9 3.0=100 HA VAL 78 - H VAL 50 far 0 99 0 - 7.4-8.7 HA VAL 50 - H ASP 18 far 0 78 0 - 9.4-10.4 HD3 PRO 43 - H VAL 50 far 0 100 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6633 from nnoeabs.peaks (2.22, 8.05, 119.29 ppm; 3.23 A): 1 out of 10 assignments used, quality = 0.99: * HB VAL 50 + H VAL 50 OK 99 100 100 99 2.4-3.6 2.1/6634=68, 3.9=57...(23) HG2 GLU 49 - H VAL 50 far 8 76 10 - 3.9-5.4 HB2 ARG 16 - H ASP 18 far 0 78 0 - 5.4-6.1 HB2 PRO 11 - H ASP 18 far 0 46 0 - 5.9-9.4 HB2 ARG 16 - H VAL 50 far 0 100 0 - 6.8-9.0 HB2 PRO 11 - H VAL 50 far 0 68 0 - 6.8-16.0 HB VAL 50 - H ASP 18 far 0 78 0 - 7.7-9.1 HB2 GLU 40 - H ASP 18 far 0 61 0 - 9.8-12.1 HB VAL 78 - H VAL 50 far 0 99 0 - 9.8-10.9 HG2 GLU 40 - H ASP 18 far 0 61 0 - 9.9-12.5 Violated in 1 structures by 0.02 A. Peak 6634 from nnoeabs.peaks (1.07, 8.05, 119.29 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 50 + H VAL 50 OK 100 100 100 100 2.0-2.5 1638=86, 2.1/6633=58...(19) QG1 VAL 53 - H VAL 50 far 0 71 0 - 5.7-6.8 QG2 VAL 50 - H ASP 18 far 0 78 0 - 6.2-7.0 HB2 LEU 35 - H ASP 18 far 0 76 0 - 6.8-8.1 QG1 VAL 53 - H ASP 18 far 0 48 0 - 9.5-10.5 QD2 LEU 29 - H ASP 18 far 0 40 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (0.99, 8.05, 119.29 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 50 + H VAL 50 OK 100 100 100 100 2.5-3.8 3.9=86, 2.1/6634=83...(18) QG2 ILE 19 + H VAL 50 OK 89 100 95 94 4.1-5.3 7387/6633=48...(16) QG1 VAL 50 - H ASP 18 far 0 78 0 - 5.4-6.3 QG2 ILE 19 - H ASP 18 far 0 77 0 - 5.9-6.1 HG13 ILE 22 - H ASP 18 far 0 65 0 - 7.4-7.8 QD1 LEU 29 - H ASP 18 far 0 77 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6636 from nnoeabs.peaks (7.91, 8.05, 119.29 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 51 + H VAL 50 OK 100 100 100 100 2.5-2.8 6644=100, 6646/6633=52...(16) H ILE 22 - H ASP 18 far 0 65 0 - 6.0-6.6 H LYS 51 - H ASP 18 far 0 78 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6637 from nnoeabs.peaks (8.20, 8.05, 119.29 ppm; 4.19 A): 3 out of 4 assignments used, quality = 1.00: * H GLY 52 + H VAL 50 OK 99 100 100 99 3.8-4.7 6665/6644=68...(15) H LEU 20 + H ASP 18 OK 64 66 100 97 4.1-4.8 259/3.6=48, 7352/3.0=46...(20) H VAL 53 + H VAL 50 OK 50 63 100 80 4.7-5.0 6681/3.0=32...(9) H LEU 20 - H VAL 50 far 0 92 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6638 from nnoeabs.peaks (7.91, 7.91, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 51 + H LYS 51 OK 100 100 - 100 Peak 6639 from nnoeabs.peaks (3.64, 7.91, 119.02 ppm; 5.67 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 47 + H LYS 51 OK 100 100 100 100 4.1-5.8 1.8/6640=95...(7) HD3 ARG 16 - H LYS 51 far 0 65 0 - 8.0-12.1 Violated in 1 structures by 0.01 A. Peak 6640 from nnoeabs.peaks (4.09, 7.91, 119.02 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + H LYS 51 OK 100 100 100 100 4.2-6.1 1.8/6639=63...(8) Violated in 16 structures by 0.49 A. Peak 6641 from nnoeabs.peaks (4.04, 7.91, 119.02 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 48 + H LYS 51 OK 100 100 100 100 3.2-3.7 1579=69, 1664/6650=60...(15) HD3 PRO 11 - H LYS 51 far 0 97 0 - 8.2-19.0 HB3 SER 24 - H LYS 51 far 0 78 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 6642 from nnoeabs.peaks (7.83, 7.91, 119.02 ppm; 5.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 49 + H LYS 51 OK 100 100 100 100 4.0-4.7 6620=100, 6619/6644=96...(8) Violated in 0 structures by 0.00 A. Peak 6643 from nnoeabs.peaks (3.96, 7.91, 119.02 ppm; 5.68 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 49 + H LYS 51 OK 100 100 100 100 4.1-4.8 3.6/6644=94, 2.9/6620=94...(6) HA ARG 16 - H LYS 51 far 11 76 15 - 6.8-9.3 HA CYS 54 - H LYS 51 far 0 100 0 - 7.6-8.3 HA LEU 17 - H LYS 51 far 0 100 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 6644 from nnoeabs.peaks (8.05, 7.91, 119.02 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + H LYS 51 OK 100 100 100 100 2.5-2.8 6636=97, 6633/6646=51...(16) H LEU 17 - H LYS 51 far 0 100 0 - 9.3-11.5 H ASP 18 - H LYS 51 far 0 81 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6645 from nnoeabs.peaks (3.43, 7.91, 119.02 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H LYS 51 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 78 - H LYS 51 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6646 from nnoeabs.peaks (2.22, 7.91, 119.02 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 50 + H LYS 51 OK 99 100 100 99 2.3-3.5 1637=71, 6633/6644=49...(15) HG2 GLU 49 - H LYS 51 far 0 76 0 - 5.8-7.5 HB2 PRO 11 - H LYS 51 far 0 68 0 - 7.8-17.0 HB2 ARG 16 - H LYS 51 far 0 100 0 - 7.8-10.6 Violated in 1 structures by 0.01 A. Peak 6647 from nnoeabs.peaks (1.07, 7.91, 119.02 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 50 + H LYS 51 OK 100 100 100 100 1.9-3.9 4.4=88, 2.1/6646=88...(15) QG1 VAL 53 - H LYS 51 far 0 71 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (0.99, 7.91, 119.02 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + H LYS 51 OK 99 100 100 99 3.1-4.1 2.1/6646=68, 4.4=51...(15) QG2 ILE 19 + H LYS 51 OK 97 100 100 97 2.9-4.4 7387/6646=41...(18) Violated in 1 structures by 0.00 A. Peak 6649 from nnoeabs.peaks (3.52, 7.91, 119.02 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + H LYS 51 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6650 from nnoeabs.peaks (1.64, 7.91, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LYS 51 + H LYS 51 OK 99 100 100 99 2.1-3.2 1665=73, 1.8/1677=58...(19) HG LEU 20 - H LYS 51 far 0 93 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 6651 from nnoeabs.peaks (1.32, 7.91, 119.02 ppm; 3.22 A): 3 out of 3 assignments used, quality = 0.99: * HB3 LYS 51 + H LYS 51 OK 98 100 100 98 2.1-3.6 1.8/6650=67, 1677=64...(15) HD3 LYS 51 + H LYS 51 OK 28 76 40 93 3.9-6.0 3.9/6650=37, 3.9/1677=33...(19) HD2 LYS 51 + H LYS 51 OK 26 78 35 93 3.9-6.0 3.9/6650=37, 3.9/1677=33...(19) Violated in 8 structures by 0.04 A. Peak 6652 from nnoeabs.peaks (0.76, 7.91, 119.02 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 51 + H LYS 51 OK 99 100 100 99 1.9-4.6 3.0/6650=65, 3.0/1677=57...(25) HG3 LYS 51 + H LYS 51 OK 99 100 100 99 2.7-4.5 3.0/6650=65, 3.0/1677=57...(24) QD2 LEU 20 - H LYS 51 far 0 100 0 - 5.3-6.8 QG2 ILE 38 - H LYS 51 far 0 100 0 - 7.7-8.8 QD1 ILE 22 - H LYS 51 far 0 99 0 - 7.9-9.3 QD1 LEU 17 - H LYS 51 far 0 63 0 - 9.0-10.9 Violated in 10 structures by 0.05 A. Peak 6653 from nnoeabs.peaks (0.76, 7.91, 119.02 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 51 + H LYS 51 OK 99 100 100 99 1.9-4.6 3.0/6650=65, 3.0/1677=57...(25) * HG3 LYS 51 + H LYS 51 OK 99 100 100 99 2.7-4.5 3.0/6650=65, 3.0/1677=57...(24) QD2 LEU 20 - H LYS 51 far 0 100 0 - 5.3-6.8 QG2 ILE 38 - H LYS 51 far 0 100 0 - 7.7-8.8 QD1 ILE 22 - H LYS 51 far 0 100 0 - 7.9-9.3 QD1 LEU 17 - H LYS 51 far 0 65 0 - 9.0-10.9 Violated in 10 structures by 0.05 A. Peak 6654 from nnoeabs.peaks (1.30, 7.91, 119.02 ppm; 3.39 A): 3 out of 4 assignments used, quality = 0.95: HB3 LYS 51 + H LYS 51 OK 77 78 100 99 2.1-3.6 1.8/6650=74, 4.0=60...(15) HD3 LYS 51 + H LYS 51 OK 57 100 60 96 3.9-6.0 3.9/6650=41, 3.9/1677=37...(19) * HD2 LYS 51 + H LYS 51 OK 48 100 50 96 3.9-6.0 3.9/6650=41, 3.9/1677=37...(19) QG2 VAL 78 - H LYS 51 far 0 76 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 6655 from nnoeabs.peaks (1.30, 7.91, 119.02 ppm; 3.39 A): 3 out of 4 assignments used, quality = 0.94: HB3 LYS 51 + H LYS 51 OK 75 76 100 99 2.1-3.6 1.8/6650=74, 4.0=60...(15) * HD3 LYS 51 + H LYS 51 OK 57 100 60 96 3.9-6.0 3.9/6650=41, 3.9/1677=37...(19) HD2 LYS 51 + H LYS 51 OK 48 100 50 96 3.9-6.0 3.9/6650=41, 3.9/1677=37...(19) QG2 VAL 78 - H LYS 51 far 0 78 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 6658 from nnoeabs.peaks (8.20, 7.91, 119.02 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 52 + H LYS 51 OK 100 100 100 100 2.6-2.9 6665=98, 6667/6650=45...(16) H VAL 53 + H LYS 51 OK 45 63 100 71 3.9-4.4 4.6/6665=31, 6681/3.6=18...(12) H LEU 20 - H LYS 51 far 0 92 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 6659 from nnoeabs.peaks (8.17, 7.91, 119.02 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.95: * H VAL 53 + H LYS 51 OK 87 100 100 87 3.9-4.4 4.6/6665=40, 6681/3.6=36...(11) H GLY 52 + H LYS 51 OK 61 63 100 97 2.6-2.9 6665=63, 4.4/6650=43...(15) H HIS 23 - H LYS 51 far 0 57 0 - 7.5-8.9 H SER 24 - H LYS 51 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6660 from nnoeabs.peaks (8.20, 8.20, 107.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 52 + H GLY 52 OK 100 100 - 100 Peak 6661 from nnoeabs.peaks (4.04, 8.20, 107.48 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 48 + H GLY 52 OK 99 100 100 99 4.5-5.2 1664/6667=66...(13) HA PHE 74 - H GLY 52 far 0 96 0 - 10.0-11.1 Violated in 20 structures by 0.35 A. Peak 6662 from nnoeabs.peaks (3.96, 8.20, 107.48 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.92: * HA GLU 49 + H GLY 52 OK 92 100 100 92 3.3-3.9 1593=45, 2.9/8134=37...(13) HA CYS 54 - H GLY 52 far 0 100 0 - 7.0-7.4 HA ARG 16 - H GLY 52 far 0 76 0 - 9.4-11.8 Violated in 3 structures by 0.01 A. Peak 6664 from nnoeabs.peaks (3.43, 8.20, 107.48 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H GLY 52 OK 100 100 100 100 3.9-4.8 3.6/6665=93, 6681/4.6=58...(17) HA VAL 78 - H GLY 52 far 0 99 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 6665 from nnoeabs.peaks (7.91, 8.20, 107.48 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 51 + H GLY 52 OK 98 100 100 98 2.6-2.9 6658=69, 6650/6667=45...(17) Violated in 0 structures by 0.00 A. Peak 6666 from nnoeabs.peaks (3.52, 8.20, 107.48 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + H GLY 52 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6667 from nnoeabs.peaks (1.64, 8.20, 107.48 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.97: * HB2 LYS 51 + H GLY 52 OK 97 100 100 97 2.3-3.8 6650/6665=53, 4.4=53...(16) HG LEU 20 - H GLY 52 far 0 93 0 - 6.8-8.7 HD2 LYS 84 - H GLY 52 far 0 63 0 - 8.9-18.2 HD3 LYS 84 - H GLY 52 far 0 65 0 - 9.6-18.2 Violated in 4 structures by 0.01 A. Peak 6668 from nnoeabs.peaks (1.32, 8.20, 107.48 ppm; 3.86 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 51 + H GLY 52 OK 99 100 100 99 2.3-4.2 1.8/6667=81, 4.4=66...(13) HD2 LYS 51 + H GLY 52 OK 45 78 65 89 3.6-6.2 3.9/6667=50, 6.2/6665=23...(12) HD3 LYS 51 + H GLY 52 OK 34 76 50 89 4.0-6.2 3.9/6667=50, 6.2/6665=23...(12) Violated in 2 structures by 0.00 A. Peak 6669 from nnoeabs.peaks (0.76, 8.20, 107.48 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 51 + H GLY 52 OK 99 100 100 99 2.1-5.1 3.0/6667=81, 5.0/6665=53...(18) * HG2 LYS 51 + H GLY 52 OK 99 100 100 99 3.1-5.4 3.0/6667=81, 5.0/6665=53...(18) QD2 LEU 20 - H GLY 52 far 15 100 15 - 5.6-7.5 QG2 ILE 38 - H GLY 52 far 0 100 0 - 7.6-9.0 QD1 ILE 22 - H GLY 52 far 0 99 0 - 9.7-11.1 Violated in 1 structures by 0.00 A. Peak 6670 from nnoeabs.peaks (0.76, 8.20, 107.48 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 51 + H GLY 52 OK 99 100 100 99 2.1-5.1 3.0/6667=81, 5.0/6665=53...(18) HG2 LYS 51 + H GLY 52 OK 99 100 100 99 3.1-5.4 3.0/6667=81, 5.0/6665=53...(18) QD2 LEU 20 - H GLY 52 far 15 100 15 - 5.6-7.5 QG2 ILE 38 - H GLY 52 far 0 100 0 - 7.6-9.0 QD1 ILE 22 - H GLY 52 far 0 100 0 - 9.7-11.1 Violated in 1 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (1.30, 8.20, 107.48 ppm; 4.09 A): 3 out of 4 assignments used, quality = 0.97: HB3 LYS 51 + H GLY 52 OK 78 78 100 100 2.3-4.2 1.8/6667=88, 4.4=79...(13) * HD2 LYS 51 + H GLY 52 OK 69 100 75 92 3.6-6.2 3.9/6667=56, 6.2/6665=27...(12) HD3 LYS 51 + H GLY 52 OK 60 100 65 93 4.0-6.2 3.9/6667=56, 6.2/6665=27...(12) QG2 VAL 78 - H GLY 52 far 0 76 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (1.30, 8.20, 107.48 ppm; 4.09 A): 3 out of 4 assignments used, quality = 0.97: HB3 LYS 51 + H GLY 52 OK 76 76 100 100 2.3-4.2 1.8/6667=88, 4.4=79...(13) HD2 LYS 51 + H GLY 52 OK 69 100 75 92 3.6-6.2 3.9/6667=56, 6.2/6665=27...(12) * HD3 LYS 51 + H GLY 52 OK 60 100 65 92 4.0-6.2 3.9/6667=56, 6.2/6665=27...(12) QG2 VAL 78 - H GLY 52 far 0 78 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 6673 from nnoeabs.peaks (2.71, 8.20, 107.48 ppm; 6.50 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 51 + H GLY 52 OK 100 100 100 100 4.0-6.9 4.9/6667=90, 7.4/6665=58...(9) HE3 LYS 51 + H GLY 52 OK 100 100 100 100 3.9-7.3 4.9/6667=90, 7.4/6665=58...(9) HG3 MET 82 - H GLY 52 far 0 99 0 - 9.0-10.9 HB3 ASP 85 - H GLY 52 far 0 96 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 6674 from nnoeabs.peaks (2.71, 8.20, 107.48 ppm; 6.50 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 51 + H GLY 52 OK 100 100 100 100 4.0-6.9 4.9/6667=90, 7.4/6665=58...(9) * HE3 LYS 51 + H GLY 52 OK 100 100 100 100 3.9-7.3 4.9/6667=90, 7.4/6665=58...(9) HG3 MET 82 - H GLY 52 far 0 99 0 - 9.0-10.9 HB3 ASP 85 - H GLY 52 far 0 97 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 6675 from nnoeabs.peaks (3.87, 8.20, 107.48 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 52 + H GLY 52 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 20 - H GLY 52 far 0 90 0 - 7.3-8.5 HA GLU 56 - H GLY 52 far 0 99 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 6676 from nnoeabs.peaks (3.81, 8.20, 107.48 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 52 + H GLY 52 OK 100 100 100 100 2.3-2.9 3.0=100 HA THR 55 - H GLY 52 far 0 97 0 - 7.3-7.9 HB3 SER 86 - H GLY 52 far 0 92 0 - 8.1-22.6 HB2 SER 86 - H GLY 52 far 0 93 0 - 8.2-22.3 Violated in 0 structures by 0.00 A. Peak 6677 from nnoeabs.peaks (8.17, 8.20, 107.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H GLY 52 + H GLY 52 OK 63 63 - 100 Reference assignment not found: H VAL 53 - H GLY 52 Peak 6678 from nnoeabs.peaks (7.42, 8.20, 107.48 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + H GLY 52 OK 100 100 100 100 4.2-4.8 6695/3.6=78, 6691/4.6=73...(16) Violated in 0 structures by 0.00 A. Peak 6679 from nnoeabs.peaks (8.17, 8.17, 123.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 53 + H VAL 53 OK 100 100 - 100 Peak 6680 from nnoeabs.peaks (3.96, 8.17, 123.17 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: HA CYS 54 + H VAL 53 OK 98 100 100 98 5.3-5.5 3.0/6691=83, 8264/4.0=60...(8) * HA GLU 49 + H VAL 53 OK 96 100 100 96 4.3-5.2 8123/6689=60...(10) HA LEU 17 - H VAL 53 far 0 100 0 - 9.5-11.0 HA ARG 16 - H VAL 53 far 0 76 0 - 9.6-11.4 Violated in 1 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (3.43, 8.17, 123.17 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.98: * HA VAL 50 + H VAL 53 OK 98 100 100 98 3.2-3.6 1628=50, 8223/6689=35...(18) HA VAL 78 + H VAL 53 OK 23 99 25 93 5.2-6.2 8834/6689=38...(14) Violated in 0 structures by 0.00 A. Peak 6683 from nnoeabs.peaks (3.52, 8.17, 123.17 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.98: * HA LYS 51 + H VAL 53 OK 98 100 100 98 4.1-4.5 6695/6691=72...(13) Violated in 0 structures by 0.00 A. Peak 6684 from nnoeabs.peaks (8.20, 8.17, 123.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H VAL 53 + H VAL 53 OK 63 63 - 100 Reference assignment not found: H GLY 52 - H VAL 53 Peak 6685 from nnoeabs.peaks (3.87, 8.17, 123.17 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 52 + H VAL 53 OK 100 100 100 100 2.9-3.5 3.6=100 HA LEU 20 - H VAL 53 far 0 90 0 - 6.3-7.2 HA GLU 56 - H VAL 53 far 0 99 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 6686 from nnoeabs.peaks (3.81, 8.17, 123.17 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 52 + H VAL 53 OK 100 100 100 100 2.8-3.5 3.6=100 HA THR 55 - H VAL 53 far 0 97 0 - 6.7-7.2 HB2 SER 86 - H VAL 53 far 0 93 0 - 7.9-20.7 HB3 SER 86 - H VAL 53 far 0 92 0 - 8.3-21.5 Violated in 0 structures by 0.00 A. Peak 6687 from nnoeabs.peaks (3.57, 8.17, 123.17 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + H VAL 53 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6688 from nnoeabs.peaks (2.47, 8.17, 123.17 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.96: * HB VAL 53 + H VAL 53 OK 96 100 100 96 2.4-2.7 2.1/6689=59, 1776=48...(20) HG CYS 54 - H VAL 53 poor 20 65 30 - 4.1-7.7 HB2 GLU 49 - H VAL 53 far 0 95 0 - 4.9-6.4 HG2 MET 82 - H VAL 53 far 0 92 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (1.16, 8.17, 123.17 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: * QG2 VAL 53 + H VAL 53 OK 99 100 100 99 2.1-2.4 2.1/6688=66, 4.0=51...(21) QG2 THR 55 - H VAL 53 far 0 99 0 - 6.1-6.8 HG3 ARG 16 - H VAL 53 far 0 68 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (1.09, 8.17, 123.17 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 53 + H VAL 53 OK 100 100 100 100 3.7-3.8 4.0=92, 2.1/6688=87...(15) QG2 VAL 50 + H VAL 53 OK 60 71 100 84 5.0-5.4 3.2/6681=42...(10) HG13 ILE 19 - H VAL 53 far 0 95 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 6691 from nnoeabs.peaks (7.42, 8.17, 123.17 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.99: * H CYS 54 + H VAL 53 OK 99 100 100 99 2.7-2.9 6699=64, 1781/6688=46...(16) Violated in 0 structures by 0.00 A. Peak 6692 from nnoeabs.peaks (7.94, 8.17, 123.17 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + H VAL 53 OK 100 100 100 100 3.9-4.6 6707/6691=85...(16) Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (7.42, 7.42, 117.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + H CYS 54 OK 100 100 - 100 Peak 6694 from nnoeabs.peaks (3.43, 7.42, 117.55 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H CYS 54 OK 100 100 100 100 4.2-4.9 6681/6691=78...(13) HA VAL 78 + H CYS 54 OK 95 99 100 96 6.5-7.4 8834/4.3=50...(9) Violated in 0 structures by 0.00 A. Peak 6695 from nnoeabs.peaks (3.52, 7.42, 117.55 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + H CYS 54 OK 100 100 100 100 3.6-4.2 1661=79, 1663/6706=60...(13) Violated in 0 structures by 0.00 A. Peak 6696 from nnoeabs.peaks (8.20, 7.42, 117.55 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.97: * H GLY 52 + H CYS 54 OK 92 100 100 92 4.2-4.8 3.6/6695=38, 4.6/6691=35...(16) H VAL 53 + H CYS 54 OK 61 63 100 97 2.7-2.9 6691=62, 4.0/6703=38...(15) H LEU 20 - H CYS 54 far 0 92 0 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 6697 from nnoeabs.peaks (3.87, 7.42, 117.55 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 52 + H CYS 54 OK 100 100 100 100 3.9-5.1 3.6/6691=84, 3.0/6678=66...(9) HA LEU 20 + H CYS 54 OK 39 90 100 43 4.1-5.4 380/8268=24...(4) HA GLU 56 - H CYS 54 far 0 99 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 6698 from nnoeabs.peaks (3.81, 7.42, 117.55 ppm; 5.60 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 52 + H CYS 54 OK 100 100 100 100 4.1-5.2 3.6/6691=91, 3.0/6678=74...(8) HA THR 55 + H CYS 54 OK 96 97 100 99 5.2-5.5 3.0/6707=97, 3.6/6708=62 Violated in 0 structures by 0.00 A. Peak 6699 from nnoeabs.peaks (8.17, 7.42, 117.55 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + H CYS 54 OK 100 100 100 100 2.7-2.9 6691=95, 6688/1781=44...(16) H GLY 52 + H CYS 54 OK 56 63 100 89 4.2-4.8 3.6/6695=37, 4.6/6691=34...(14) H HIS 23 - H CYS 54 far 0 57 0 - 6.9-7.8 H SER 24 - H CYS 54 far 0 100 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 6700 from nnoeabs.peaks (3.57, 7.42, 117.55 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + H CYS 54 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6701 from nnoeabs.peaks (2.47, 7.42, 117.55 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.98: * HB VAL 53 + H CYS 54 OK 97 100 100 97 2.3-2.8 1781=54, 2.1/6703=50...(19) HG CYS 54 + H CYS 54 OK 42 65 90 72 2.0-5.0 3.4/6706=45, 5.7=22...(7) HB2 GLU 49 - H CYS 54 far 0 95 0 - 7.4-8.9 HG2 MET 82 - H CYS 54 far 0 92 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 6702 from nnoeabs.peaks (1.16, 7.42, 117.55 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 53 + H CYS 54 OK 100 100 100 100 3.7-3.9 4.3=100 QG2 THR 55 - H CYS 54 far 5 99 5 - 5.8-6.1 HG3 ARG 16 - H CYS 54 far 0 68 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (1.09, 7.42, 117.55 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 53 + H CYS 54 OK 100 100 100 100 3.0-3.6 4.3=88, 2.1/1781=69...(14) QG2 VAL 50 - H CYS 54 far 4 71 5 - 5.6-6.4 HG13 ILE 19 - H CYS 54 far 0 95 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (3.96, 7.42, 117.55 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 54 + H CYS 54 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLU 49 - H CYS 54 far 0 100 0 - 7.0-7.9 HA LEU 17 - H CYS 54 far 0 99 0 - 8.4-10.4 HA ARG 16 - H CYS 54 far 0 73 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (2.91, 7.42, 117.55 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 54 + H CYS 54 OK 100 100 100 100 2.4-3.6 3.9=100 HE2 LYS 80 - H CYS 54 far 0 100 0 - 9.2-14.1 HE3 LYS 80 - H CYS 54 far 0 99 0 - 9.4-13.4 HB3 ASP 73 - H CYS 54 far 0 89 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 6706 from nnoeabs.peaks (3.35, 7.42, 117.55 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.94: * HB3 CYS 54 + H CYS 54 OK 94 100 100 94 2.1-2.7 3.9=78, 6718/6707=42...(8) Violated in 0 structures by 0.00 A. Peak 6707 from nnoeabs.peaks (7.94, 7.42, 117.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + H CYS 54 OK 100 100 100 100 2.6-2.9 6715=94, 6718/6706=44...(15) H ILE 22 - H CYS 54 far 0 78 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6708 from nnoeabs.peaks (8.43, 7.42, 117.55 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H CYS 54 OK 100 100 100 100 4.0-4.6 6722/6707=92...(10) Violated in 0 structures by 0.00 A. Peak 6709 from nnoeabs.peaks (7.94, 7.94, 115.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + H THR 55 OK 100 100 - 100 Peak 6710 from nnoeabs.peaks (3.52, 7.94, 115.51 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + H THR 55 OK 100 100 100 100 4.3-5.7 6695/6707=94...(10) Violated in 0 structures by 0.00 A. Peak 6711 from nnoeabs.peaks (3.87, 7.94, 115.51 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 52 + H THR 55 OK 99 100 100 99 3.3-4.6 1758=61, 1759/6720=55...(10) HA GLU 56 + H THR 55 OK 89 99 100 90 5.1-5.4 3.0/6722=70, 3.6/6723=44...(4) HA LEU 20 - H THR 55 far 0 90 0 - 5.8-8.0 Violated in 4 structures by 0.01 A. Peak 6712 from nnoeabs.peaks (3.81, 7.94, 115.51 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: HA THR 55 + H THR 55 OK 97 97 100 100 2.8-2.9 3.0=100 * HA3 GLY 52 + H THR 55 OK 87 100 95 92 3.2-5.0 1765/6720=39...(10) Violated in 0 structures by 0.00 A. Peak 6713 from nnoeabs.peaks (8.17, 7.94, 115.51 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + H THR 55 OK 100 100 100 100 3.9-4.6 6692=82, 6691/6707=78...(15) H GLY 52 + H THR 55 OK 62 63 100 99 4.9-5.3 3.0/1758=67, 3.0/1764=65...(11) H HIS 23 - H THR 55 far 0 57 0 - 7.7-9.0 H SER 24 - H THR 55 far 0 100 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 6714 from nnoeabs.peaks (3.57, 7.94, 115.51 ppm; 6.01 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + H THR 55 OK 100 100 100 100 4.0-4.9 3.6/6707=96...(10) Violated in 0 structures by 0.00 A. Peak 6715 from nnoeabs.peaks (7.42, 7.94, 115.51 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + H THR 55 OK 100 100 100 100 2.6-2.9 6707=100, 6706/6718=46...(15) Violated in 0 structures by 0.00 A. Peak 6716 from nnoeabs.peaks (3.96, 7.94, 115.51 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 54 + H THR 55 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 49 - H THR 55 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (2.91, 7.94, 115.51 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 54 + H THR 55 OK 100 100 100 100 2.3-4.1 4.3=95, 1.8/6718=86...(9) HE2 LYS 80 - H THR 55 far 0 100 0 - 8.2-14.0 HE3 LYS 80 - H THR 55 far 0 99 0 - 8.4-13.3 HB3 ASP 73 - H THR 55 far 0 89 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6718 from nnoeabs.peaks (3.35, 7.94, 115.51 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.98: * HB3 CYS 54 + H THR 55 OK 98 100 100 98 2.3-4.0 1812=76, 1.8/6717=65...(9) Violated in 4 structures by 0.01 A. Peak 6719 from nnoeabs.peaks (3.82, 7.94, 115.51 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 55 + H THR 55 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 52 + H THR 55 OK 85 97 95 92 3.2-5.0 1765/6720=38...(10) HA3 GLY 58 - H THR 55 far 0 81 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 6720 from nnoeabs.peaks (4.20, 7.94, 115.51 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 55 + H THR 55 OK 98 100 100 98 2.4-2.7 1821=86, 1825/6722=41...(8) HA ALA 77 - H THR 55 far 0 98 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 6721 from nnoeabs.peaks (1.15, 7.94, 115.51 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 55 + H THR 55 OK 100 100 100 100 3.7-3.8 4.0=100 QG2 VAL 53 + H THR 55 OK 75 99 80 94 5.1-5.7 4.3/6707=48...(13) Violated in 0 structures by 0.00 A. Peak 6722 from nnoeabs.peaks (8.43, 7.94, 115.51 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H THR 55 OK 100 100 100 100 2.5-2.9 6730=99, 1825/6720=53...(11) Violated in 0 structures by 0.00 A. Peak 6723 from nnoeabs.peaks (8.36, 7.94, 115.51 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + H THR 55 OK 100 100 100 100 4.0-4.6 6744=84, 6746/6722=80...(10) H VAL 81 - H THR 55 far 0 83 0 - 8.6-9.8 H MET 82 - H THR 55 far 0 76 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 6724 from nnoeabs.peaks (8.43, 8.43, 121.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 H ASP 85 + H ASP 85 OK 37 37 - 100 Peak 6725 from nnoeabs.peaks (3.87, 8.43, 121.86 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 56 + H GLU 56 OK 99 99 100 100 2.8-2.9 3.0=100 * HA2 GLY 52 + H GLU 56 OK 90 100 100 90 3.5-4.9 1759/1825=36...(13) HA LEU 20 - H GLU 56 far 0 90 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 6726 from nnoeabs.peaks (3.81, 8.43, 121.86 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: HA THR 55 + H GLU 56 OK 97 97 100 100 3.5-3.6 3.6=100 * HA3 GLY 52 + H GLU 56 OK 89 100 100 89 3.9-5.3 1765/1825=48...(9) HB2 SER 86 - H ASP 85 poor 20 56 35 - 4.6-7.0 HB3 SER 86 - H ASP 85 poor 14 55 25 - 3.7-7.0 Violated in 0 structures by 0.00 A. Peak 6727 from nnoeabs.peaks (3.57, 8.43, 121.86 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + H GLU 56 OK 100 100 100 100 3.3-3.9 1772=75, 1774/6736=54...(16) Violated in 0 structures by 0.00 A. Peak 6729 from nnoeabs.peaks (3.96, 8.43, 121.86 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 54 + H GLU 56 OK 100 100 100 100 4.2-4.8 3.6/6722=87...(7) HA GLU 49 - H GLU 56 far 0 100 0 - 8.3-9.0 HA GLU 49 - H ASP 85 far 0 65 0 - 8.4-15.6 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (7.94, 8.43, 121.86 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + H GLU 56 OK 100 100 100 100 2.5-2.9 6722=100, 6720/1825=53...(11) Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (3.82, 8.43, 121.86 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HA THR 55 + H GLU 56 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 52 + H GLU 56 OK 86 97 100 88 3.9-5.3 1765/1825=47...(9) HB3 SER 86 - H ASP 85 poor 16 64 25 - 3.7-7.0 HB2 SER 86 - H ASP 85 poor 8 64 35 35 4.6-7.0 4.0/7237=30, 3.0/6732=6 HA3 GLY 58 - H GLU 56 far 0 81 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 6732 from nnoeabs.peaks (4.20, 8.43, 121.86 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.99: * HB THR 55 + H GLU 56 OK 99 100 100 99 2.3-2.9 1825=83, 2.1/1830=49...(12) HA SER 86 - H ASP 85 poor 10 55 45 40 4.2-5.8 2.9/7237=28, ~7238=14 HA ALA 77 - H GLU 56 far 0 98 0 - 5.2-5.9 HA ALA 77 - H ASP 85 far 0 61 0 - 8.8-13.9 HA SER 86 - H GLU 56 far 0 92 0 - 9.3-21.5 HA PRO 43 - H ASP 85 far 0 35 0 - 9.5-19.1 Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (1.15, 8.43, 121.86 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 55 + H GLU 56 OK 100 100 100 100 3.0-3.7 1830=96, 2.1/1825=80...(17) QG2 VAL 53 + H GLU 56 OK 94 99 100 95 5.1-5.5 3.2/6727=53, 4.3/6708=27...(14) QG2 VAL 53 - H ASP 85 far 0 63 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 6734 from nnoeabs.peaks (3.88, 8.43, 121.86 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 52 + H GLU 56 OK 89 99 100 90 3.5-4.9 1759/1825=36...(13) HA LEU 20 - H GLU 56 far 0 97 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 6735 from nnoeabs.peaks (1.92, 8.43, 121.86 ppm; 3.34 A): 1 out of 13 assignments used, quality = 0.99: * HB2 GLU 56 + H GLU 56 OK 99 100 100 99 2.7-3.6 1.8/6736=66, 3.9=65...(14) QE MET 59 - H GLU 56 poor 18 92 25 78 3.6-7.2 8378/1830=30...(12) QE MET 82 - H ASP 85 far 3 65 5 - 4.3-10.4 HB2 MET 59 - H GLU 56 far 0 85 0 - 5.5-6.9 HB3 LYS 80 - H ASP 85 far 0 42 0 - 6.1-11.8 HB VAL 81 - H GLU 56 far 0 96 0 - 6.5-7.6 HB3 LYS 80 - H GLU 56 far 0 76 0 - 6.7-8.2 QE MET 42 - H GLU 56 far 0 96 0 - 7.0-8.7 HB2 PRO 43 - H ASP 85 far 0 59 0 - 7.7-19.3 HB VAL 81 - H ASP 85 far 0 58 0 - 8.5-11.6 QE MET 59 - H ASP 85 far 0 55 0 - 8.6-19.5 HB VAL 69 - H GLU 56 far 0 81 0 - 9.4-10.9 QE MET 42 - H ASP 85 far 0 58 0 - 9.7-13.9 Violated in 19 structures by 0.18 A. Peak 6736 from nnoeabs.peaks (1.84, 8.43, 121.86 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + H GLU 56 OK 100 100 100 100 2.2-3.6 3.9=76, 1.8/6735=65...(16) HB3 GLU 56 - H ASP 85 far 0 65 0 - 9.8-16.3 Violated in 1 structures by 0.00 A. Peak 6737 from nnoeabs.peaks (2.25, 8.43, 121.86 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 56 + H GLU 56 OK 100 100 100 100 2.1-3.7 1857=84, 1.8/6738=65...(17) HG3 GLU 49 - H ASP 85 far 0 52 0 - 8.4-15.5 HB VAL 78 - H ASP 85 far 0 41 0 - 8.6-14.0 HB VAL 78 - H GLU 56 far 0 73 0 - 9.3-10.1 HG3 GLU 49 - H GLU 56 far 0 89 0 - 9.4-12.3 HG2 GLU 56 - H ASP 85 far 0 65 0 - 9.8-16.6 HB3 MET 42 - H ASP 85 far 0 44 0 - 9.9-16.6 Violated in 4 structures by 0.00 A. Peak 6738 from nnoeabs.peaks (2.04, 8.43, 121.86 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 56 + H GLU 56 OK 100 100 100 100 2.2-4.1 1.8/6737=84, 1864=75...(13) HB2 LYS 80 - H ASP 85 far 3 63 5 - 4.9-11.3 HG2 PRO 43 - H ASP 85 far 0 44 0 - 5.7-17.9 HB2 LYS 80 - H GLU 56 far 0 99 0 - 6.9-9.0 HG3 GLU 56 - H ASP 85 far 0 65 0 - 9.0-16.7 HB3 MET 27 - H GLU 56 far 0 97 0 - 9.0-10.5 Violated in 5 structures by 0.01 A. Peak 6739 from nnoeabs.peaks (8.36, 8.43, 121.86 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 57 + H GLU 56 OK 100 100 100 100 2.6-2.9 6746=100, 6749/6736=44...(18) H MET 82 - H ASP 85 far 0 42 0 - 6.2-9.0 H VAL 81 - H ASP 85 far 0 47 0 - 6.7-10.8 H VAL 81 - H GLU 56 far 0 83 0 - 7.0-7.9 H MET 82 - H GLU 56 far 0 76 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 6740 from nnoeabs.peaks (7.36, 8.43, 121.86 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 58 + H GLU 56 OK 100 100 100 100 3.9-4.3 6759=100, 6760/3.0=94...(10) Violated in 0 structures by 0.00 A. Peak 6741 from nnoeabs.peaks (8.36, 8.36, 122.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H ALA 57 OK 100 100 - 100 Peak 6742 from nnoeabs.peaks (3.57, 8.36, 122.32 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + H ALA 57 OK 100 100 100 100 3.7-4.4 8206/8327=75...(15) Violated in 0 structures by 0.00 A. Peak 6743 from nnoeabs.peaks (3.96, 8.36, 122.32 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 54 + H ALA 57 OK 100 100 100 100 3.5-3.9 1799=100, 1800/2.9=85...(13) Violated in 0 structures by 0.00 A. Peak 6744 from nnoeabs.peaks (7.94, 8.36, 122.32 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + H ALA 57 OK 100 100 100 100 4.0-4.6 6723=100, 6722/6746=86...(10) Violated in 0 structures by 0.00 A. Peak 6745 from nnoeabs.peaks (3.82, 8.36, 122.32 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.99: * HA THR 55 + H ALA 57 OK 97 100 100 97 4.5-5.0 3.6/6746=68, 3.0/6723=52...(7) HA3 GLY 58 + H ALA 57 OK 77 81 100 95 5.1-5.5 3.0/6761=75, 3.6/6771=50...(7) HA3 GLY 52 - H ALA 57 far 0 97 0 - 6.3-7.6 HA GLN 71 - H ALA 57 far 0 97 0 - 9.3-10.6 Violated in 17 structures by 0.07 A. Peak 6746 from nnoeabs.peaks (8.43, 8.36, 122.32 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + H ALA 57 OK 100 100 100 100 2.6-2.9 6739=92, 6736/6749=42...(18) H ARG 63 - H ALA 57 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (3.88, 8.36, 122.32 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H ALA 57 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 52 - H ALA 57 far 0 99 0 - 6.0-7.1 HA LEU 20 - H ALA 57 far 0 97 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 6748 from nnoeabs.peaks (1.92, 8.36, 122.32 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 56 + H ALA 57 OK 100 100 100 100 2.7-3.7 1.8/6749=72, 4.4=68...(15) QE MET 59 - H ALA 57 far 14 92 15 - 4.3-7.5 HB2 MET 59 - H ALA 57 far 4 85 5 - 5.3-6.9 HB3 LYS 80 - H ALA 57 far 0 76 0 - 6.3-7.8 HB VAL 81 - H ALA 57 far 0 96 0 - 6.9-8.2 QE MET 42 - H ALA 57 far 0 96 0 - 7.0-8.4 HB VAL 69 - H ALA 57 far 0 81 0 - 7.3-8.7 QE MET 82 - H ALA 57 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 6749 from nnoeabs.peaks (1.84, 8.36, 122.32 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + H ALA 57 OK 100 100 100 100 2.3-3.9 1.8/6748=78, 4.4=74...(15) HB3 ARG 66 - H ALA 57 far 0 60 0 - 9.6-12.8 HG2 ARG 63 - H ALA 57 far 0 83 0 - 9.6-11.6 HG LEU 29 - H ALA 57 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 6750 from nnoeabs.peaks (2.25, 8.36, 122.32 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + H ALA 57 OK 100 100 100 100 3.9-4.9 3.0/6748=85, 3.0/6749=83...(17) HB VAL 78 - H ALA 57 far 0 73 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (2.04, 8.36, 122.32 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 56 + H ALA 57 OK 100 100 100 100 4.2-5.0 3.0/6748=84, 3.0/6749=82...(13) HB2 LYS 80 - H ALA 57 far 0 99 0 - 7.0-8.6 HB3 MET 27 - H ALA 57 far 0 97 0 - 8.1-9.2 Violated in 15 structures by 0.05 A. Peak 6752 from nnoeabs.peaks (3.76, 8.36, 122.32 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + H ALA 57 OK 100 100 100 100 2.7-2.7 3.0=100 HA VAL 81 - H ALA 57 far 0 71 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 6753 from nnoeabs.peaks (0.43, 8.36, 122.32 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + H ALA 57 OK 100 100 100 100 2.1-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 6754 from nnoeabs.peaks (7.36, 8.36, 122.32 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 58 + H ALA 57 OK 100 100 100 100 2.8-2.9 6761=100, 6763/2.9=60...(11) Violated in 0 structures by 0.00 A. Peak 6755 from nnoeabs.peaks (7.61, 8.36, 122.32 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H ALA 57 OK 100 100 100 100 4.1-4.8 6771=100, 6770/3.6=95...(11) Violated in 0 structures by 0.00 A. Peak 6756 from nnoeabs.peaks (7.36, 7.36, 99.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 58 + H GLY 58 OK 100 100 - 100 Peak 6757 from nnoeabs.peaks (3.96, 7.36, 99.78 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 54 + H GLY 58 OK 100 100 100 100 4.1-5.1 1800/6763=84...(5) Violated in 1 structures by 0.00 A. Peak 6758 from nnoeabs.peaks (3.82, 7.36, 99.78 ppm; 3.28 A): 2 out of 4 assignments used, quality = 0.95: HA3 GLY 58 + H GLY 58 OK 81 81 100 100 2.3-2.9 3.0=100 * HA THR 55 + H GLY 58 OK 76 100 100 76 3.6-3.9 1818=27, 3.6/6759=23...(7) HA3 GLY 52 - H GLY 58 far 0 97 0 - 7.5-9.2 HA GLN 71 - H GLY 58 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6759 from nnoeabs.peaks (8.43, 7.36, 99.78 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + H GLY 58 OK 100 100 100 100 3.9-4.3 6740=99, 3.0/6760=94...(10) H ARG 63 - H GLY 58 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 6760 from nnoeabs.peaks (3.88, 7.36, 99.78 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.89: * HA GLU 56 + H GLY 58 OK 89 100 100 89 3.8-4.3 6770/6773=48...(8) HA2 GLY 52 - H GLY 58 far 0 99 0 - 7.5-8.9 HA VAL 67 - H GLY 58 far 0 95 0 - 7.6-8.9 HA LEU 20 - H GLY 58 far 0 97 0 - 8.5-10.7 Violated in 20 structures by 0.72 A. Peak 6761 from nnoeabs.peaks (8.36, 7.36, 99.78 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + H GLY 58 OK 100 100 100 100 2.8-2.9 6754=100, 2.9/6763=60...(11) H VAL 81 - H GLY 58 far 0 83 0 - 9.6-10.6 H LEU 29 - H GLY 58 far 0 92 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6762 from nnoeabs.peaks (3.76, 7.36, 99.78 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + H GLY 58 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6763 from nnoeabs.peaks (0.43, 7.36, 99.78 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + H GLY 58 OK 100 100 100 100 2.4-2.8 3.6=91, 7582/7563=53...(11) Violated in 0 structures by 0.00 A. Peak 6764 from nnoeabs.peaks (3.70, 7.36, 99.78 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + H GLY 58 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6765 from nnoeabs.peaks (3.84, 7.36, 99.78 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 58 + H GLY 58 OK 100 100 100 100 2.3-2.9 3.0=100 HA THR 55 + H GLY 58 OK 53 81 100 66 3.6-3.9 3.6/6759=21, 1818=19...(7) HA GLN 71 - H GLY 58 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6766 from nnoeabs.peaks (7.61, 7.36, 99.78 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H MET 59 + H GLY 58 OK 100 100 100 100 2.5-2.7 6773=100, 6770/6760=53...(14) H MET 27 - H GLY 58 far 0 95 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 6767 from nnoeabs.peaks (7.98, 7.36, 99.78 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + H GLY 58 OK 100 100 100 100 3.9-4.6 6790/6773=93...(10) H ALA 77 - H GLY 58 far 9 89 10 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 6768 from nnoeabs.peaks (7.61, 7.61, 121.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H MET 59 OK 100 100 - 100 Peak 6769 from nnoeabs.peaks (3.82, 7.61, 121.49 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.95: HA3 GLY 58 + H MET 59 OK 81 81 100 100 2.6-3.5 3.6=100 * HA THR 55 + H MET 59 OK 75 100 95 79 3.9-5.2 3.6/8370=36...(6) HA3 GLY 52 - H MET 59 far 0 97 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 6770 from nnoeabs.peaks (3.88, 7.61, 121.49 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 56 + H MET 59 OK 99 100 100 99 3.0-3.6 1838=59, 1840/6778=48...(14) HA VAL 67 - H MET 59 far 0 95 0 - 7.9-9.3 HA2 GLY 52 - H MET 59 far 0 99 0 - 7.9-9.5 Violated in 3 structures by 0.04 A. Peak 6771 from nnoeabs.peaks (8.36, 7.61, 121.49 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H MET 59 OK 100 100 100 100 4.1-4.8 3.6/6770=80...(11) Violated in 1 structures by 0.01 A. Peak 6772 from nnoeabs.peaks (3.76, 7.61, 121.49 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + H MET 59 OK 100 100 100 100 4.3-5.2 3.6/6773=81...(8) Violated in 3 structures by 0.05 A. Peak 6773 from nnoeabs.peaks (7.36, 7.61, 121.49 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 58 + H MET 59 OK 99 100 100 99 2.5-2.7 6766=84, 6760/6770=48...(14) H GLU 64 - H MET 59 far 0 73 0 - 7.8-8.1 HE ARG 66 - H MET 59 far 0 83 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 6774 from nnoeabs.peaks (3.70, 7.61, 121.49 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + H MET 59 OK 100 100 100 100 2.9-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6775 from nnoeabs.peaks (3.84, 7.61, 121.49 ppm; 3.35 A): 2 out of 2 assignments used, quality = 0.99: * HA3 GLY 58 + H MET 59 OK 98 100 100 98 2.6-3.5 3.6=83, 3.0/6773=52...(11) HA THR 55 + H MET 59 OK 46 81 85 67 3.9-5.2 3.6/8370=29, 3.2/8374=25...(6) Violated in 16 structures by 0.05 A. Peak 6776 from nnoeabs.peaks (4.26, 7.61, 121.49 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + H MET 59 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (1.90, 7.61, 121.49 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + H MET 59 OK 100 100 100 100 2.1-3.6 3.8=81, 1.8/6778=81...(8) HB2 GLU 56 + H MET 59 OK 62 85 80 91 4.8-5.7 3.0/6770=58, 3.9/8370=31...(9) Violated in 1 structures by 0.00 A. Peak 6778 from nnoeabs.peaks (2.14, 7.61, 121.49 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.98: * HB3 MET 59 + H MET 59 OK 98 100 100 98 2.2-3.6 3.8=60, 3.0/6779=46...(8) HB2 MET 27 - H MET 59 far 0 93 0 - 7.6-9.5 Violated in 2 structures by 0.03 A. Peak 6779 from nnoeabs.peaks (2.53, 7.61, 121.49 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.99: * HG2 MET 59 + H MET 59 OK 99 100 100 99 2.1-4.2 1.8/6780=66, 3.0/6778=58...(12) HG2 MET 27 - H MET 59 far 0 100 0 - 5.6-8.5 HG3 MET 27 - H MET 59 far 0 99 0 - 5.7-8.7 HG3 GLU 64 - H MET 59 far 0 96 0 - 8.2-10.1 HG3 MET 76 - H MET 59 far 0 100 0 - 9.2-12.6 Violated in 6 structures by 0.10 A. Peak 6780 from nnoeabs.peaks (2.59, 7.61, 121.49 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 59 + H MET 59 OK 100 100 100 100 2.4-4.0 1.8/6779=78, 1932=76...(12) Violated in 2 structures by 0.02 A. Peak 6781 from nnoeabs.peaks (1.94, 7.61, 121.49 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 59 + H MET 59 OK 99 100 100 99 1.9-4.1 1942/3.8=58, 1901/3.0=57...(13) HB2 GLU 56 + H MET 59 OK 68 92 80 92 4.8-5.7 3.0/6770=59, 3.9/8370=31...(9) HB VAL 69 - H MET 59 far 0 99 0 - 8.1-9.3 HB3 LYS 80 - H MET 59 far 0 99 0 - 8.6-10.1 Violated in 19 structures by 0.17 A. Peak 6782 from nnoeabs.peaks (7.98, 7.61, 121.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + H MET 59 OK 100 100 100 100 2.8-3.0 6790=100, 6793/6778=43...(15) H ALA 77 - H MET 59 far 0 89 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (7.21, 7.61, 121.49 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H MET 59 OK 100 100 100 100 4.1-4.5 6808=100, 6802/6790=86...(9) Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (7.98, 7.98, 121.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 60 + H TYR 60 OK 100 100 - 100 Peak 6785 from nnoeabs.peaks (3.88, 7.98, 121.09 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H TYR 60 OK 100 100 100 100 3.1-4.9 6770/6790=81...(12) HA VAL 67 - H TYR 60 far 0 95 0 - 7.9-9.7 HA2 GLY 52 - H TYR 60 far 0 99 0 - 8.9-11.4 Violated in 7 structures by 0.03 A. Peak 6786 from nnoeabs.peaks (3.76, 7.98, 121.09 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + H TYR 60 OK 100 100 100 100 3.9-4.4 8349/6800=63...(12) Violated in 18 structures by 0.12 A. Peak 6787 from nnoeabs.peaks (7.36, 7.98, 121.09 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 58 + H TYR 60 OK 100 100 100 100 3.9-4.6 6767=100, 6773/6790=93...(10) H GLU 64 + H TYR 60 OK 68 73 100 93 6.0-6.4 8396/3.0=62...(5) HE ARG 66 - H TYR 60 far 0 83 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 6788 from nnoeabs.peaks (3.70, 7.98, 121.09 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + H TYR 60 OK 100 100 100 100 4.4-5.1 3.6/6790=84, 1.8/6789=82...(6) Violated in 15 structures by 0.09 A. Peak 6789 from nnoeabs.peaks (3.84, 7.98, 121.09 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 58 + H TYR 60 OK 100 100 100 100 4.2-5.0 3.6/6790=82, 1.8/6788=77...(9) HA THR 55 - H TYR 60 far 0 81 0 - 6.4-7.8 HA ARG 65 - H TYR 60 far 0 100 0 - 9.4-10.2 Violated in 3 structures by 0.02 A. Peak 6790 from nnoeabs.peaks (7.61, 7.98, 121.09 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H TYR 60 OK 100 100 100 100 2.8-3.0 6782=92, 6778/6793=40...(15) Violated in 0 structures by 0.00 A. Peak 6791 from nnoeabs.peaks (4.26, 7.98, 121.09 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + H TYR 60 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6792 from nnoeabs.peaks (1.90, 7.98, 121.09 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 59 + H TYR 60 OK 99 100 100 99 2.8-4.0 1.8/6793=79, 4.6=63...(9) HB2 GLU 56 + H TYR 60 OK 65 85 95 81 4.3-5.7 3.0/6785=49...(7) HB3 GLU 72 - H TYR 60 far 0 71 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 6793 from nnoeabs.peaks (2.14, 7.98, 121.09 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.99: * HB3 MET 59 + H TYR 60 OK 99 100 100 99 2.3-3.8 6778/6790=64, 1923=59...(11) Violated in 0 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (2.53, 7.98, 121.09 ppm; 5.09 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + H TYR 60 OK 100 100 100 100 2.3-4.9 6779/6790=89...(13) HG3 GLU 64 + H TYR 60 OK 31 96 90 36 5.6-7.8 8420/3.0=20, 4.9/6787=19 HG3 MET 76 - H TYR 60 far 0 100 0 - 7.0-10.5 HG2 MET 27 - H TYR 60 far 0 100 0 - 7.9-10.7 HG3 MET 27 - H TYR 60 far 0 99 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 6795 from nnoeabs.peaks (2.59, 7.98, 121.09 ppm; 5.81 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + H TYR 60 OK 100 100 100 100 2.0-4.9 3.0/6793=97...(10) HG3 GLU 75 - H TYR 60 far 0 76 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 6796 from nnoeabs.peaks (1.94, 7.98, 121.09 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 59 + H TYR 60 OK 99 100 100 99 3.7-4.6 1901/3.6=60, 1942/4.6=53...(11) HB2 GLU 56 + H TYR 60 OK 74 92 95 85 4.3-5.7 3.0/6785=49...(8) HB3 LYS 80 - H TYR 60 far 0 99 0 - 7.4-8.8 HB VAL 69 - H TYR 60 far 0 99 0 - 8.8-9.7 HG2 GLU 75 - H TYR 60 far 0 63 0 - 9.6-12.9 Violated in 15 structures by 0.14 A. Peak 6797 from nnoeabs.peaks (4.14, 7.98, 121.09 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 60 + H TYR 60 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 73 - H TYR 60 far 0 87 0 - 5.7-8.0 HA LEU 62 - H TYR 60 far 0 100 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 6798 from nnoeabs.peaks (3.01, 7.98, 121.09 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.98: * HB2 TYR 60 + H TYR 60 OK 98 100 100 98 2.1-3.3 2.5/6800=59, 4.0=57...(8) Violated in 1 structures by 0.00 A. Peak 6799 from nnoeabs.peaks (3.10, 7.98, 121.09 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + H TYR 60 OK 100 100 100 100 2.1-3.6 1.8/6798=77, 4.0=67...(9) HD2 ARG 63 - H TYR 60 poor 19 95 25 78 3.9-6.8 8493/3.0=33...(9) Violated in 17 structures by 0.05 A. Peak 6800 from nnoeabs.peaks (7.17, 7.98, 121.09 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: * QD TYR 60 + H TYR 60 OK 99 100 100 99 2.3-3.5 6814/6810=59...(15) QD PHE 74 - H TYR 60 far 0 76 0 - 8.3-9.0 Violated in 3 structures by 0.02 A. Peak 6801 from nnoeabs.peaks (6.60, 7.98, 121.09 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + H TYR 60 OK 100 100 100 100 3.7-5.6 2.2/6800=100...(12) Violated in 0 structures by 0.00 A. Peak 6802 from nnoeabs.peaks (7.21, 7.98, 121.09 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H TYR 60 OK 100 100 100 100 2.6-2.9 6810=87, 6818/6824=41...(13) Violated in 0 structures by 0.00 A. Peak 6803 from nnoeabs.peaks (7.71, 7.98, 121.09 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 62 + H TYR 60 OK 100 100 100 100 3.8-4.3 6824=100, 6818/6802=88...(9) H LYS 80 - H TYR 60 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6804 from nnoeabs.peaks (7.21, 7.21, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 6805 from nnoeabs.peaks (3.76, 7.21, 120.45 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + H ALA 61 OK 100 100 100 100 4.0-4.9 8349/6814=94...(13) Violated in 2 structures by 0.00 A. Peak 6806 from nnoeabs.peaks (3.70, 7.21, 120.45 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + H ALA 61 OK 100 100 100 100 3.4-4.9 1981/6817=71...(12) Violated in 16 structures by 0.27 A. Peak 6807 from nnoeabs.peaks (3.84, 7.21, 120.45 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 58 + H ALA 61 OK 100 100 100 100 3.3-4.7 1.8/6806=89...(15) HA ARG 65 - H ALA 61 far 0 100 0 - 7.3-8.3 HA THR 55 - H ALA 61 far 0 81 0 - 7.7-8.9 HA GLN 71 - H ALA 61 far 0 97 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 6808 from nnoeabs.peaks (7.61, 7.21, 120.45 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H ALA 61 OK 100 100 100 100 4.1-4.5 6783=94, 6790/6802=85...(9) Violated in 0 structures by 0.00 A. Peak 6809 from nnoeabs.peaks (4.26, 7.21, 120.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + H ALA 61 OK 100 100 100 100 4.5-5.0 3.6/6802=92...(10) Violated in 0 structures by 0.00 A. Peak 6810 from nnoeabs.peaks (7.98, 7.21, 120.45 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + H ALA 61 OK 100 100 100 100 2.6-2.9 6802=100, 6800/6814=62...(13) H ALA 77 - H ALA 61 far 0 89 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (4.14, 7.21, 120.45 ppm; 3.92 A): 3 out of 4 assignments used, quality = 1.00: * HA TYR 60 + H ALA 61 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 62 + H ALA 61 OK 99 100 100 99 5.2-5.4 3.0/6818=71, 3.0/8447=51...(11) HA ASP 73 + H ALA 61 OK 25 87 30 95 4.9-6.4 8736/6814=53...(12) HB THR 30 - H ALA 61 far 0 87 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 6812 from nnoeabs.peaks (3.01, 7.21, 120.45 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 60 + H ALA 61 OK 100 100 100 100 2.3-4.1 2.5/6814=85, 1965=79...(12) HB2 ASN 28 - H ALA 61 far 0 97 0 - 9.7-11.6 Violated in 1 structures by 0.03 A. Peak 6813 from nnoeabs.peaks (3.10, 7.21, 120.45 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + H ALA 61 OK 100 100 100 100 3.2-4.1 2.5/6814=88, 1973=87...(10) HD2 ARG 63 - H ALA 61 far 0 95 0 - 5.2-7.3 Violated in 19 structures by 0.13 A. Peak 6814 from nnoeabs.peaks (7.17, 7.21, 120.45 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.82: * QD TYR 60 + H ALA 61 OK 82 100 100 82 2.6-3.2 2.5/6812=27, 2.5/6813=25...(15) QD PHE 74 - H ALA 61 far 0 76 0 - 7.7-8.7 HZ PHE 74 - H ALA 61 far 0 78 0 - 9.7-11.1 Violated in 20 structures by 0.68 A. Peak 6816 from nnoeabs.peaks (4.01, 7.21, 120.45 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 61 + H ALA 61 OK 100 100 100 100 2.8-2.8 3.0=100 HA ARG 63 - H ALA 61 far 0 93 0 - 7.1-7.4 HA PHE 74 - H ALA 61 far 0 92 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (1.39, 7.21, 120.45 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 61 + H ALA 61 OK 99 100 100 99 2.0-2.2 2.9=89, 6828/6818=35...(20) HG2 LYS 80 - H ALA 61 far 0 100 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 6818 from nnoeabs.peaks (7.71, 7.21, 120.45 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H ALA 61 OK 100 100 100 100 2.6-2.8 6826=98, 6828/6817=55...(14) Violated in 0 structures by 0.00 A. Peak 6819 from nnoeabs.peaks (8.43, 7.21, 120.45 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 63 + H ALA 61 OK 100 100 100 100 4.3-4.7 6840=100, 6842/6818=89...(12) H GLU 56 - H ALA 61 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 6820 from nnoeabs.peaks (7.71, 7.71, 118.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 6822 from nnoeabs.peaks (3.84, 7.71, 118.08 ppm; 5.46 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 58 + H LEU 62 OK 100 100 100 100 3.8-5.5 1894/6828=81...(8) HA ARG 65 + H LEU 62 OK 99 100 100 100 5.7-6.4 8532/3.0=90...(6) HA THR 55 - H LEU 62 far 0 81 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (4.26, 7.71, 118.08 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: * HA MET 59 + H LEU 62 OK 99 100 100 99 3.6-3.9 1903=81, 3.6/6824=47...(12) Violated in 20 structures by 0.16 A. Peak 6824 from nnoeabs.peaks (7.98, 7.71, 118.08 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: * H TYR 60 + H LEU 62 OK 96 100 100 96 3.8-4.3 6802/6818=57...(9) H ALA 77 - H LEU 62 far 0 89 0 - 9.8-10.7 Violated in 20 structures by 0.42 A. Peak 6825 from nnoeabs.peaks (4.14, 7.71, 118.08 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 62 + H LEU 62 OK 100 100 100 100 2.8-2.9 3.0=100 * HA TYR 60 + H LEU 62 OK 85 100 100 85 3.6-4.6 3.0/6824=44, 3.6/6818=40...(6) HA ASP 73 - H LEU 62 far 0 87 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6826 from nnoeabs.peaks (7.21, 7.71, 118.08 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H LEU 62 OK 100 100 100 100 2.6-2.8 6818=100, 6817/6828=55...(14) Violated in 0 structures by 0.00 A. Peak 6827 from nnoeabs.peaks (4.01, 7.71, 118.08 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 61 + H LEU 62 OK 100 100 100 100 3.3-3.6 3.6=100 HA ARG 63 + H LEU 62 OK 88 93 100 94 4.9-5.5 2.9/6842=75, 3.6/6860=41...(8) HA PHE 74 - H LEU 62 far 0 92 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6828 from nnoeabs.peaks (1.39, 7.71, 118.08 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.98: * QB ALA 61 + H LEU 62 OK 98 100 100 98 2.5-3.2 1986=76, 6817/6818=51...(18) Violated in 1 structures by 0.00 A. Peak 6829 from nnoeabs.peaks (4.14, 7.71, 118.08 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 62 + H LEU 62 OK 100 100 100 100 2.8-2.9 3.0=100 HA TYR 60 + H LEU 62 OK 85 100 100 85 3.6-4.6 3.0/6824=44, 3.6/6818=40...(6) HA ASP 73 - H LEU 62 far 0 90 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6830 from nnoeabs.peaks (1.74, 7.71, 118.08 ppm; 2.70 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 62 + H LEU 62 OK 95 100 100 95 2.2-3.6 1996=37, 3.0/6832=30...(23) HB3 LEU 62 + H LEU 62 OK 94 100 100 94 2.2-3.6 1996=37, 3.0/6832=30...(22) HB2 MET 76 - H LEU 62 far 0 76 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 6831 from nnoeabs.peaks (1.74, 7.71, 118.08 ppm; 2.70 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 62 + H LEU 62 OK 95 100 100 95 2.2-3.6 2005=37, 3.0/6832=30...(23) * HB3 LEU 62 + H LEU 62 OK 94 100 100 94 2.2-3.6 2005=37, 3.0/6832=30...(22) HB2 MET 76 - H LEU 62 far 0 78 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 6832 from nnoeabs.peaks (1.63, 7.71, 118.08 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 62 + H LEU 62 OK 100 100 100 100 2.3-3.1 2013=75, 6846/6842=42...(17) HG3 ARG 66 - H LEU 62 far 10 100 10 - 4.8-8.1 HG2 ARG 66 - H LEU 62 far 5 100 5 - 4.7-8.4 HB3 MET 76 - H LEU 62 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (0.87, 7.71, 118.08 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.8-4.2 2.1/6832=78, 4.7=58...(22) QD1 LEU 62 + H LEU 62 OK 81 81 100 100 3.1-3.5 2.1/6832=78, 4.7=58...(21) Violated in 0 structures by 0.00 A. Peak 6834 from nnoeabs.peaks (0.89, 7.71, 118.08 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 62 + H LEU 62 OK 100 100 100 100 3.1-3.5 2.1/6832=76, 4.7=55...(21) QD2 LEU 62 + H LEU 62 OK 81 81 100 100 3.8-4.2 2.1/6832=76, 4.7=55...(22) QD1 ILE 33 - H LEU 62 far 0 83 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6835 from nnoeabs.peaks (8.43, 7.71, 118.08 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 63 + H LEU 62 OK 100 100 100 100 2.2-3.0 6842=100, 6846/6832=33...(16) H GLU 56 - H LEU 62 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6836 from nnoeabs.peaks (7.34, 7.71, 118.08 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + H LEU 62 OK 100 100 100 100 3.4-3.8 6862/6842=81, 6860=77...(13) H GLY 58 + H LEU 62 OK 25 73 45 77 5.8-6.2 6767/6824=34...(5) Violated in 0 structures by 0.00 A. Peak 6837 from nnoeabs.peaks (8.43, 8.43, 120.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 63 + H ARG 63 OK 100 100 - 100 Peak 6838 from nnoeabs.peaks (4.26, 8.43, 120.76 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: * HA MET 59 + H ARG 63 OK 99 100 100 99 4.0-4.8 6823/6842=72, 8371=66...(11) Violated in 9 structures by 0.13 A. Peak 6839 from nnoeabs.peaks (4.14, 8.43, 120.76 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 62 + H ARG 63 OK 100 100 100 100 3.5-3.6 3.6=99, 3.0/6842=60...(16) * HA TYR 60 + H ARG 63 OK 97 100 100 97 3.2-3.9 1955=50, 8412/6853=36...(13) HA ASP 73 - H ARG 63 far 0 87 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 6840 from nnoeabs.peaks (7.21, 8.43, 120.76 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ARG 63 OK 100 100 100 100 4.3-4.7 6819=90, 6818/6842=86...(12) Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (4.01, 8.43, 120.76 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.99: HA ARG 63 + H ARG 63 OK 93 93 100 100 2.8-2.9 2.9=100 * HA ALA 61 + H ARG 63 OK 90 100 95 95 4.3-5.0 3.6/6842=48...(14) Violated in 0 structures by 0.00 A. Peak 6842 from nnoeabs.peaks (7.71, 8.43, 120.76 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H ARG 63 OK 100 100 100 100 2.2-3.0 6835=98, 6832/6846=32...(16) Violated in 0 structures by 0.00 A. Peak 6843 from nnoeabs.peaks (4.14, 8.43, 120.76 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 62 + H ARG 63 OK 100 100 100 100 3.5-3.6 3.6=99, 3.0/6842=60...(16) HA TYR 60 + H ARG 63 OK 97 100 100 97 3.2-3.9 1955=50, 8412/6853=36...(13) HA ASP 73 - H ARG 63 far 0 90 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 6844 from nnoeabs.peaks (1.74, 8.43, 120.76 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 62 + H ARG 63 OK 96 100 100 96 2.2-4.1 2003=35, 3.0/6846=32...(18) HB3 LEU 62 + H ARG 63 OK 95 100 100 95 3.0-3.6 2003=35, 3.0/6846=32...(15) HB2 MET 76 - H ARG 63 far 0 76 0 - 9.8-11.6 Violated in 4 structures by 0.05 A. Peak 6845 from nnoeabs.peaks (1.74, 8.43, 120.76 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 62 + H ARG 63 OK 96 100 100 96 2.2-4.1 2012=35, 3.0/6846=32...(18) * HB3 LEU 62 + H ARG 63 OK 95 100 100 95 3.0-3.6 2012=35, 3.0/6846=32...(15) HB2 MET 76 - H ARG 63 far 0 78 0 - 9.8-11.6 Violated in 4 structures by 0.05 A. Peak 6846 from nnoeabs.peaks (1.63, 8.43, 120.76 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 62 + H ARG 63 OK 100 100 100 100 2.1-4.6 6832/6842=68, 4.9=64...(12) HG3 ARG 66 - H ARG 63 far 5 100 5 - 5.6-8.8 HG2 ARG 66 - H ARG 63 far 0 100 0 - 5.9-9.3 HB3 MET 76 - H ARG 63 far 0 100 0 - 9.8-11.6 Violated in 16 structures by 0.25 A. Peak 6847 from nnoeabs.peaks (0.87, 8.43, 120.76 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + H ARG 63 OK 100 100 100 100 3.4-4.8 2.1/6846=79, 2028=60...(12) QD1 LEU 62 + H ARG 63 OK 80 81 100 100 3.6-4.4 2.1/6846=79, 4.7/6842=56...(12) Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (0.89, 8.43, 120.76 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + H ARG 63 OK 100 100 100 100 3.6-4.4 2.1/6846=76, 4.7/6842=53...(12) QD2 LEU 62 + H ARG 63 OK 80 81 100 100 3.4-4.8 2.1/6846=76, 4.7/6842=53...(12) Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (4.03, 8.43, 120.76 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 63 + H ARG 63 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 61 + H ARG 63 OK 34 93 40 92 4.3-5.0 3.6/6842=42...(14) Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (1.98, 8.43, 120.76 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + H ARG 63 OK 96 100 100 96 2.5-3.5 3.0/6853=43, 4.0=42...(16) * HB2 ARG 63 + H ARG 63 OK 96 100 100 96 3.0-3.6 3.0/6853=43, 4.0=42...(15) HB2 ARG 65 - H ARG 63 far 0 65 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 6851 from nnoeabs.peaks (1.98, 8.43, 120.76 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + H ARG 63 OK 96 100 100 96 2.5-3.5 3.0/6853=43, 4.0=42...(16) HB2 ARG 63 + H ARG 63 OK 96 100 100 96 3.0-3.6 3.0/6853=43, 4.0=42...(15) HB2 ARG 65 - H ARG 63 far 0 68 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (1.82, 8.43, 120.76 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 63 + H ARG 63 OK 100 100 100 100 2.0-3.4 1.8/6853=75, 2066=59...(17) HB3 GLU 56 - H ARG 63 far 0 83 0 - 9.6-11.3 Violated in 1 structures by 0.00 A. Peak 6853 from nnoeabs.peaks (1.70, 8.43, 120.76 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.99: * HG3 ARG 63 + H ARG 63 OK 99 100 100 99 1.9-3.4 1.8/6852=66, 2042/2.9=44...(16) QB ALA 77 - H ARG 63 far 0 63 0 - 8.8-9.8 HB2 MET 76 - H ARG 63 far 0 83 0 - 9.8-11.6 Violated in 4 structures by 0.02 A. Peak 6854 from nnoeabs.peaks (3.09, 8.43, 120.76 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + H ARG 63 OK 100 100 100 100 3.4-4.9 3.0/6853=92, 3.0/6852=90...(14) HB3 TYR 60 + H ARG 63 OK 92 95 100 97 5.1-6.0 3.0/1955=73...(7) Violated in 0 structures by 0.00 A. Peak 6855 from nnoeabs.peaks (3.19, 8.43, 120.76 ppm; 5.65 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + H ARG 63 OK 100 100 100 100 3.9-4.9 5.5=100 HD3 ARG 65 + H ARG 63 OK 67 100 75 90 5.8-8.1 6889/8510=69...(6) HD2 ARG 66 - H ARG 63 far 10 100 10 - 6.5-10.3 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (7.34, 8.43, 120.76 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + H ARG 63 OK 100 100 100 100 2.3-2.7 6862=100, 6866/6852=43...(17) H GLY 58 - H ARG 63 far 0 73 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (7.34, 7.34, 116.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H GLU 64 OK 100 100 - 100 Peak 6858 from nnoeabs.peaks (4.14, 7.34, 116.80 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 62 + H GLU 64 OK 100 100 100 100 3.7-4.2 8530/6875=69, 8454=69...(12) * HA TYR 60 + H GLU 64 OK 97 100 100 97 4.1-4.7 1955/6862=53, 8396=50...(10) HA ASP 73 - H GLU 64 far 0 87 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 6859 from nnoeabs.peaks (4.01, 7.34, 116.80 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HA ALA 61 + H GLU 64 OK 99 100 100 99 3.3-3.8 1978=65, 8542/8508=39...(17) HA ARG 63 + H GLU 64 OK 93 93 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6860 from nnoeabs.peaks (7.71, 7.34, 116.80 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H GLU 64 OK 100 100 100 100 3.4-3.8 6842/6862=89, 6836=80...(13) Violated in 0 structures by 0.00 A. Peak 6861 from nnoeabs.peaks (4.14, 7.34, 116.80 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 62 + H GLU 64 OK 100 100 100 100 3.7-4.2 8530/6875=69, 8454=69...(12) HA TYR 60 + H GLU 64 OK 97 100 100 97 4.1-4.7 1955/6862=53, 8396=50...(10) HA ASP 73 - H GLU 64 far 0 90 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (8.43, 7.34, 116.80 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 63 + H GLU 64 OK 100 100 100 100 2.3-2.7 6856=98, 6852/6866=43...(17) Violated in 0 structures by 0.00 A. Peak 6863 from nnoeabs.peaks (4.03, 7.34, 116.80 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 63 + H GLU 64 OK 100 100 100 100 3.3-3.4 3.6=100 HA ALA 61 + H GLU 64 OK 91 93 100 98 3.3-3.8 1978=54, 8542/8508=32...(17) Violated in 0 structures by 0.00 A. Peak 6864 from nnoeabs.peaks (1.98, 7.34, 116.80 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + H GLU 64 OK 97 100 100 97 4.0-4.4 3.0/6866=56, 4.0/6862=43...(12) * HB2 ARG 63 + H GLU 64 OK 97 100 100 97 3.2-4.3 3.0/6866=56, 4.0/6862=43...(11) HB2 ARG 65 - H GLU 64 far 0 65 0 - 5.4-6.3 Violated in 18 structures by 0.17 A. Peak 6865 from nnoeabs.peaks (1.98, 7.34, 116.80 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + H GLU 64 OK 97 100 100 97 4.0-4.4 3.0/6866=56, 4.0/6862=43...(12) HB2 ARG 63 + H GLU 64 OK 97 100 100 97 3.2-4.3 3.0/6866=56, 4.0/6862=43...(11) HB2 ARG 65 - H GLU 64 far 0 68 0 - 5.4-6.3 Violated in 18 structures by 0.17 A. Peak 6866 from nnoeabs.peaks (1.82, 7.34, 116.80 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.95: * HG2 ARG 63 + H GLU 64 OK 95 100 100 95 2.7-3.7 6852/6862=50...(10) Violated in 6 structures by 0.03 A. Peak 6867 from nnoeabs.peaks (1.70, 7.34, 116.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 63 + H GLU 64 OK 100 100 100 100 2.5-4.4 1.8/6866=97...(11) QB ALA 77 - H GLU 64 far 0 63 0 - 9.2-10.8 HB2 MET 76 - H GLU 64 far 0 83 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 6869 from nnoeabs.peaks (3.19, 7.34, 116.80 ppm; 5.99 A): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + H GLU 64 OK 100 100 100 100 5.0-5.9 3.0/6866=100...(8) HD3 ARG 65 + H GLU 64 OK 100 100 100 100 4.2-6.8 6889/6875=90...(12) HD2 ARG 66 + H GLU 64 OK 77 100 85 91 4.4-8.2 5.9/8508=65...(5) Violated in 0 structures by 0.00 A. Peak 6870 from nnoeabs.peaks (4.33, 7.34, 116.80 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 64 + H GLU 64 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 69 - H GLU 64 far 0 99 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (2.39, 7.34, 116.80 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + H GLU 64 OK 100 100 100 100 3.6-3.7 1.8/6872=83, 2110=72...(14) Violated in 20 structures by 0.18 A. Peak 6872 from nnoeabs.peaks (1.86, 7.34, 116.80 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 64 + H GLU 64 OK 99 100 100 99 2.4-2.7 2118=66, 1.8/6871=57...(17) HB3 ARG 66 - H GLU 64 far 14 97 15 - 4.2-6.9 Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (2.28, 7.34, 116.80 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + H GLU 64 OK 100 100 100 100 2.3-3.9 2125=90, 1.8/6874=81...(12) Violated in 2 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (2.52, 7.34, 116.80 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 64 + H GLU 64 OK 100 100 100 100 2.5-3.7 2132=83, 1.8/6873=66...(14) HG2 MET 59 - H GLU 64 far 0 96 0 - 7.0-9.3 HG3 MET 76 - H GLU 64 far 0 93 0 - 9.0-12.7 Violated in 2 structures by 0.01 A. Peak 6875 from nnoeabs.peaks (8.10, 7.34, 116.80 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + H GLU 64 OK 100 100 100 100 2.2-2.5 6877=93, 3.0/8498=30...(19) Violated in 0 structures by 0.00 A. Peak 6876 from nnoeabs.peaks (8.10, 8.10, 115.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + H ARG 65 OK 100 100 - 100 Peak 6877 from nnoeabs.peaks (7.34, 8.10, 115.90 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H ARG 65 OK 100 100 100 100 2.2-2.5 6875=100, 8498/3.0=31...(19) Violated in 0 structures by 0.00 A. Peak 6878 from nnoeabs.peaks (4.33, 8.10, 115.90 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 64 + H ARG 65 OK 100 100 100 100 3.0-3.3 3.6=100 HA VAL 69 - H ARG 65 far 0 99 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 6879 from nnoeabs.peaks (2.39, 8.10, 115.90 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + H ARG 65 OK 100 100 100 100 4.2-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 6880 from nnoeabs.peaks (1.86, 8.10, 115.90 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 64 + H ARG 65 OK 100 100 100 100 3.5-4.2 4.4=85, 6872/6875=79...(10) HB3 ARG 66 - H ARG 65 poor 19 97 20 - 4.7-6.4 Violated in 1 structures by 0.01 A. Peak 6881 from nnoeabs.peaks (2.28, 8.10, 115.90 ppm; 6.07 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + H ARG 65 OK 100 100 100 100 3.2-5.3 6873/6875=99...(6) Violated in 0 structures by 0.00 A. Peak 6882 from nnoeabs.peaks (2.52, 8.10, 115.90 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 64 + H ARG 65 OK 100 100 100 100 3.9-5.1 6874/6875=91...(9) HG2 MET 59 - H ARG 65 far 0 96 0 - 9.1-10.9 Violated in 1 structures by 0.00 A. Peak 6883 from nnoeabs.peaks (3.84, 8.10, 115.90 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.98: * HA ARG 65 + H ARG 65 OK 98 100 100 98 2.3-2.3 2139=79, 6893/6890=33...(13) HA3 GLY 58 - H ARG 65 far 0 100 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 6884 from nnoeabs.peaks (1.95, 8.10, 115.90 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 65 + H ARG 65 OK 100 100 100 100 3.6-4.0 4.0=81, 3.0/6883=75...(16) HB2 ARG 63 - H ARG 65 far 10 65 15 - 4.9-5.5 HB3 ARG 63 - H ARG 65 far 0 68 0 - 5.5-5.6 QE MET 59 - H ARG 65 far 0 92 0 - 7.2-10.2 Violated in 4 structures by 0.03 A. Peak 6885 from nnoeabs.peaks (2.06, 8.10, 115.90 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 65 + H ARG 65 OK 100 100 100 100 3.6-4.0 4.0=97, 3.0/6883=81...(16) Violated in 3 structures by 0.01 A. Peak 6886 from nnoeabs.peaks (1.56, 8.10, 115.90 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 65 + H ARG 65 OK 99 100 100 99 2.4-4.3 3.9/6883=44, 2.9/6884=44...(19) * HG2 ARG 65 + H ARG 65 OK 99 100 100 99 2.5-4.4 3.9/6883=44, 2.9/6884=44...(19) Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (1.56, 8.10, 115.90 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 65 + H ARG 65 OK 99 100 100 99 2.4-4.3 3.9/6883=44, 2.9/6884=44...(19) HG2 ARG 65 + H ARG 65 OK 99 100 100 99 2.5-4.4 3.9/6883=44, 2.9/6884=44...(19) Violated in 0 structures by 0.00 A. Peak 6888 from nnoeabs.peaks (3.23, 8.10, 115.90 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 65 + H ARG 65 OK 100 100 100 100 3.0-4.6 2184=78, 2145/6883=72...(13) Violated in 1 structures by 0.00 A. Peak 6889 from nnoeabs.peaks (3.19, 8.10, 115.90 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 65 + H ARG 65 OK 100 100 100 100 2.7-4.8 2194/6883=78...(21) HD2 ARG 66 - H ARG 65 far 15 100 15 - 4.8-7.7 HD3 ARG 63 - H ARG 65 far 0 100 0 - 6.7-7.4 Violated in 1 structures by 0.00 A. Peak 6890 from nnoeabs.peaks (8.20, 8.10, 115.90 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 65 OK 100 100 100 100 2.9-3.3 6892=91, 6893/6883=53...(14) Violated in 15 structures by 0.06 A. Peak 6891 from nnoeabs.peaks (8.20, 8.20, 118.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 6892 from nnoeabs.peaks (8.10, 8.20, 118.00 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + H ARG 66 OK 100 100 100 100 2.9-3.3 6890=100, 6883/6893=56...(14) Violated in 7 structures by 0.01 A. Peak 6893 from nnoeabs.peaks (3.84, 8.20, 118.00 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.98: * HA ARG 65 + H ARG 66 OK 98 100 100 98 2.3-2.8 2147=80, 6883/6890=56...(9) HA3 GLY 58 - H ARG 66 far 0 100 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (1.95, 8.20, 118.00 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 65 + H ARG 66 OK 100 100 100 100 4.2-4.5 4.3=94, 3.0/6893=79...(6) HB3 ARG 63 - H ARG 66 far 0 68 0 - 7.2-8.4 HB2 ARG 63 - H ARG 66 far 0 65 0 - 7.4-8.5 QE MET 59 - H ARG 66 far 0 92 0 - 7.8-10.7 HB VAL 69 - H ARG 66 far 0 98 0 - 8.8-10.0 Violated in 19 structures by 0.14 A. Peak 6895 from nnoeabs.peaks (2.06, 8.20, 118.00 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 65 + H ARG 66 OK 100 100 100 100 4.1-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 6896 from nnoeabs.peaks (1.56, 8.20, 118.00 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 65 + H ARG 66 OK 100 100 100 100 4.8-6.0 4.8=88, 3.9/6893=74...(8) * HG2 ARG 65 + H ARG 66 OK 100 100 100 100 4.8-5.9 4.8=88, 3.9/6893=74...(8) Violated in 14 structures by 0.10 A. Peak 6897 from nnoeabs.peaks (1.56, 8.20, 118.00 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 65 + H ARG 66 OK 100 100 100 100 4.8-6.0 4.8=88, 3.9/6893=74...(8) HG2 ARG 65 + H ARG 66 OK 100 100 100 100 4.8-5.9 4.8=88, 3.9/6893=74...(8) Violated in 14 structures by 0.10 A. Peak 6899 from nnoeabs.peaks (3.19, 8.20, 118.00 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + H ARG 66 OK 100 100 100 100 4.9-6.3 3.7/6901=88, 5.9=71...(16) * HD3 ARG 65 + H ARG 66 OK 100 100 100 100 4.6-5.9 2194/6893=82...(11) HD3 ARG 63 - H ARG 66 far 0 100 0 - 8.6-9.9 Violated in 2 structures by 0.00 A. Peak 6900 from nnoeabs.peaks (4.58, 8.20, 118.00 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + H ARG 66 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6901 from nnoeabs.peaks (1.79, 8.20, 118.00 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ARG 66 + H ARG 66 OK 97 100 100 97 2.9-3.8 4.0=56, 2219/6907=45...(14) QE MET 76 - H ARG 66 far 0 100 0 - 8.3-13.6 Violated in 7 structures by 0.14 A. Peak 6902 from nnoeabs.peaks (1.87, 8.20, 118.00 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + H ARG 66 OK 100 100 100 100 2.6-4.0 1.8/6901=79...(13) HB3 GLU 64 + H ARG 66 OK 85 97 95 93 3.5-6.0 6872/8508=42...(13) Violated in 16 structures by 0.15 A. Peak 6903 from nnoeabs.peaks (1.63, 8.20, 118.00 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 66 + H ARG 66 OK 99 100 100 99 2.8-4.2 3.0/6901=60...(16) * HG2 ARG 66 + H ARG 66 OK 99 100 100 99 2.6-4.4 3.0/6901=60, 4.9=38...(16) HG LEU 62 - H ARG 66 far 5 100 5 - 5.0-6.8 Violated in 4 structures by 0.01 A. Peak 6904 from nnoeabs.peaks (1.63, 8.20, 118.00 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 66 + H ARG 66 OK 99 100 100 99 2.8-4.2 3.0/6901=60...(16) HG2 ARG 66 + H ARG 66 OK 99 100 100 99 2.6-4.4 3.0/6901=60, 4.9=38...(16) HG LEU 62 - H ARG 66 far 5 100 5 - 5.0-6.8 Violated in 4 structures by 0.01 A. Peak 6905 from nnoeabs.peaks (3.19, 8.20, 118.00 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + H ARG 66 OK 100 100 100 100 4.9-6.3 3.7/6901=88, 5.9=71...(16) HD3 ARG 65 + H ARG 66 OK 100 100 100 100 4.6-5.9 2194/6893=82...(11) HD3 ARG 63 - H ARG 66 far 0 100 0 - 8.6-9.9 Violated in 2 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (8.25, 8.20, 118.00 ppm; 2.42 A): 1 out of 1 assignment used, quality = 0.95: * H VAL 67 + H ARG 66 OK 95 100 100 95 2.6-3.2 6909=83, 6910/3.0=33...(9) Violated in 20 structures by 0.58 A. Peak 6908 from nnoeabs.peaks (8.25, 8.25, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + H VAL 67 OK 100 100 - 100 Peak 6909 from nnoeabs.peaks (8.20, 8.25, 117.57 ppm; 2.58 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + H VAL 67 OK 100 100 100 100 2.6-3.2 6907=100, 3.0/6910=38...(9) H THR 30 - H VAL 67 far 0 71 0 - 9.4-11.1 Violated in 20 structures by 0.43 A. Peak 6910 from nnoeabs.peaks (4.58, 8.25, 117.57 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 66 + H VAL 67 OK 99 100 100 99 2.3-2.8 2210=76, 3.0/6907=48...(13) Violated in 3 structures by 0.01 A. Peak 6911 from nnoeabs.peaks (1.79, 8.25, 117.57 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 66 + H VAL 67 OK 100 100 100 100 4.4-4.6 2219=100, 1.8/6912=95...(11) Violated in 20 structures by 0.44 A. Peak 6912 from nnoeabs.peaks (1.87, 8.25, 117.57 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ARG 66 + H VAL 67 OK 98 100 100 98 4.1-4.3 3.0/6910=56, 2228=50...(11) HB3 GLU 64 - H VAL 67 far 0 97 0 - 6.2-8.8 Violated in 20 structures by 1.10 A. Peak 6913 from nnoeabs.peaks (1.63, 8.25, 117.57 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.93: HG3 ARG 66 + H VAL 67 OK 90 100 90 100 4.5-5.7 3.0/6912=74, 3.9/6910=64...(10) * HG2 ARG 66 + H VAL 67 OK 35 100 35 100 4.5-5.7 3.0/6912=74, 3.9/6910=64...(10) HG LEU 62 - H VAL 67 far 5 100 5 - 5.4-9.4 Violated in 20 structures by 0.46 A. Peak 6914 from nnoeabs.peaks (1.63, 8.25, 117.57 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.93: * HG3 ARG 66 + H VAL 67 OK 90 100 90 100 4.5-5.7 3.0/6912=74, 3.9/6910=64...(10) HG2 ARG 66 + H VAL 67 OK 35 100 35 100 4.5-5.7 3.0/6912=74, 3.9/6910=64...(10) HG LEU 62 - H VAL 67 far 5 100 5 - 5.4-9.4 Violated in 20 structures by 0.46 A. Peak 6917 from nnoeabs.peaks (3.89, 8.25, 117.57 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + H VAL 67 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 6918 from nnoeabs.peaks (1.90, 8.25, 117.57 ppm; 3.04 A): 1 out of 1 assignment used, quality = 0.97: * HB VAL 67 + H VAL 67 OK 97 100 100 97 2.5-2.8 2271=66, 2.1/6920=63...(5) Violated in 0 structures by 0.00 A. Peak 6919 from nnoeabs.peaks (0.59, 8.25, 117.57 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + H VAL 67 OK 100 100 100 100 3.7-3.8 2.1/6920=84, 2277=83...(5) Violated in 20 structures by 0.09 A. Peak 6920 from nnoeabs.peaks (0.80, 8.25, 117.57 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.97: * QG2 VAL 67 + H VAL 67 OK 97 100 100 97 1.9-2.3 2283=67, 2.1/6918=59...(5) Violated in 0 structures by 0.00 A. Peak 6921 from nnoeabs.peaks (7.50, 8.25, 117.57 ppm; 2.99 A): 1 out of 1 assignment used, quality = 0.99: * H HIS 68 + H VAL 67 OK 99 100 100 99 2.8-2.9 6923=90, 6925/6918=42...(10) Violated in 0 structures by 0.00 A. Peak 6922 from nnoeabs.peaks (7.50, 7.50, 116.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 68 + H HIS 68 OK 100 100 - 100 Peak 6923 from nnoeabs.peaks (8.25, 7.50, 116.49 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + H HIS 68 OK 100 100 100 100 2.8-2.9 6921=100, 6918/6925=45...(10) Violated in 0 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (3.89, 7.50, 116.49 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + H HIS 68 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (1.90, 7.50, 116.49 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.99: * HB VAL 67 + H HIS 68 OK 99 100 100 99 2.6-3.0 2276=66, 6918/6921=54...(12) HB ILE 33 - H HIS 68 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6926 from nnoeabs.peaks (0.59, 7.50, 116.49 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + H HIS 68 OK 100 100 100 100 3.1-3.9 2.1/6925=87, 4.3=82...(13) Violated in 0 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (0.80, 7.50, 116.49 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + H HIS 68 OK 100 100 100 100 3.8-3.9 2.1/6925=80, 2288=73...(12) Violated in 20 structures by 0.10 A. Peak 6928 from nnoeabs.peaks (5.08, 7.50, 116.49 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 68 + H HIS 68 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6929 from nnoeabs.peaks (2.89, 7.50, 116.49 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.97: * HB2 HIS 68 + H HIS 68 OK 84 100 100 84 2.2-3.6 4.0=53, 1.8/2303=28...(12) HB3 HIS 68 + H HIS 68 OK 84 100 100 84 2.6-3.6 4.0=53, 1.8/2296=28...(11) HB3 ASP 73 - H HIS 68 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 6930 from nnoeabs.peaks (2.89, 7.50, 116.49 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.97: HB2 HIS 68 + H HIS 68 OK 84 100 100 84 2.2-3.6 4.0=53, 1.8/2303=28...(12) * HB3 HIS 68 + H HIS 68 OK 84 100 100 84 2.6-3.6 4.0=53, 1.8/2296=28...(11) HB3 ASP 73 - H HIS 68 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 6931 from nnoeabs.peaks (6.81, 7.50, 116.49 ppm; 5.54 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 68 + H HIS 68 OK 98 100 100 98 1.9-5.4 6.0=78, 3.9/6929=46...(8) HD21 ASN 28 + H HIS 68 OK 70 73 95 100 3.2-7.1 9036/6927=65, ~7600=62...(10) Violated in 0 structures by 0.00 A. Peak 6933 from nnoeabs.peaks (8.56, 7.50, 116.49 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H HIS 68 OK 100 100 100 100 3.8-4.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 6934 from nnoeabs.peaks (8.56, 8.56, 123.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H VAL 69 OK 100 100 - 100 Peak 6935 from nnoeabs.peaks (7.50, 8.56, 123.59 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 68 + H VAL 69 OK 100 100 100 100 3.8-4.4 4.7=100 H PHE 74 - H VAL 69 far 0 76 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 6936 from nnoeabs.peaks (5.08, 8.56, 123.59 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.96: * HA HIS 68 + H VAL 69 OK 96 100 100 96 2.1-2.5 2295=78, 8631/2322=21...(12) Violated in 0 structures by 0.00 A. Peak 6937 from nnoeabs.peaks (2.89, 8.56, 123.59 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: HB3 HIS 68 + H VAL 69 OK 97 100 100 97 3.7-4.6 3.0/6936=65, 4.6=42...(17) * HB2 HIS 68 + H VAL 69 OK 96 100 100 96 3.5-4.6 3.0/6936=65, 4.6=42...(17) HB3 ASP 73 - H VAL 69 far 0 100 0 - 5.3-6.4 HB2 CYS 54 - H VAL 69 far 0 83 0 - 8.4-11.7 Violated in 19 structures by 0.21 A. Peak 6938 from nnoeabs.peaks (2.89, 8.56, 123.59 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HB3 HIS 68 + H VAL 69 OK 97 100 100 97 3.7-4.6 3.0/6936=65, 4.6=42...(17) HB2 HIS 68 + H VAL 69 OK 96 100 100 96 3.5-4.6 3.0/6936=65, 4.6=42...(17) HB3 ASP 73 - H VAL 69 far 0 100 0 - 5.3-6.4 HB2 CYS 54 - H VAL 69 far 0 81 0 - 8.4-11.7 Violated in 19 structures by 0.21 A. Peak 6939 from nnoeabs.peaks (6.81, 8.56, 123.59 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.98: * HD2 HIS 68 + H VAL 69 OK 97 100 100 97 4.8-5.6 4.7/6936=79, 6.0/6935=43...(7) HD21 ASN 28 + H VAL 69 OK 29 73 40 99 4.7-7.3 3.5/8628=74, 3.5/8627=71...(7) Violated in 2 structures by 0.00 A. Peak 6941 from nnoeabs.peaks (4.33, 8.56, 123.59 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 69 + H VAL 69 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 24 - H VAL 69 far 0 83 0 - 6.1-8.3 HA MET 27 - H VAL 69 far 0 98 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 6942 from nnoeabs.peaks (1.94, 8.56, 123.59 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.97: * HB VAL 69 + H VAL 69 OK 97 100 100 97 2.6-2.8 2316=62, 2.1/2322=54...(14) QE MET 59 - H VAL 69 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (0.97, 8.56, 123.59 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 69 + H VAL 69 OK 98 100 100 98 1.9-2.3 2322=63, 2.1/6942=58...(19) QG1 VAL 69 + H VAL 69 OK 80 83 100 97 3.7-3.8 2.1/6942=58, 2.1/2322=50...(18) QD1 LEU 29 - H VAL 69 far 0 76 0 - 5.8-6.8 HG13 ILE 38 - H VAL 69 far 0 90 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (0.95, 8.56, 123.59 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 69 + H VAL 69 OK 99 100 100 99 3.7-3.8 2.1/6942=68, 2.1/2322=59...(19) QG2 VAL 69 + H VAL 69 OK 82 83 100 99 1.9-2.3 2322=68, 2.1/6942=68...(18) Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (9.72, 8.56, 123.59 ppm; 5.57 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + H VAL 69 OK 100 100 100 100 4.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6946 from nnoeabs.peaks (9.72, 9.72, 119.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + H THR 70 OK 100 100 - 100 Peak 6947 from nnoeabs.peaks (8.56, 9.72, 119.11 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + H THR 70 OK 100 100 100 100 4.2-4.6 4.6=100 H LEU 35 - H THR 70 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 6948 from nnoeabs.peaks (4.33, 9.72, 119.11 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.95: * HA VAL 69 + H THR 70 OK 95 100 100 95 2.1-2.2 2315=78, 3.2/2333=35...(9) HB2 SER 24 - H THR 70 far 0 83 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 6949 from nnoeabs.peaks (1.94, 9.72, 119.11 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 69 + H THR 70 OK 100 100 100 100 4.0-4.4 4.4=100 HG2 GLU 75 - H THR 70 far 0 78 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (0.97, 9.72, 119.11 ppm; 3.21 A): 2 out of 4 assignments used, quality = 0.99: * QG2 VAL 69 + H THR 70 OK 96 100 100 96 4.0-4.3 2.1/2333=56, 3.2/6948=51...(12) QG1 VAL 69 + H THR 70 OK 78 83 100 94 2.3-3.3 2333=61, 3.2/6948=51...(14) QD1 LEU 29 - H THR 70 far 0 76 0 - 6.8-8.7 HG13 ILE 38 - H THR 70 far 0 90 0 - 7.8-9.5 Violated in 1 structures by 0.00 A. Peak 6951 from nnoeabs.peaks (0.95, 9.72, 119.11 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 69 + H THR 70 OK 98 100 100 98 2.3-3.3 2333=76, 3.2/6948=52...(14) QG2 VAL 69 + H THR 70 OK 79 83 100 96 4.0-4.3 2.1/2333=57, 3.2/6948=52...(12) Violated in 0 structures by 0.00 A. Peak 6952 from nnoeabs.peaks (4.79, 9.72, 119.11 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 70 + H THR 70 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 70 + H THR 70 OK 66 68 100 97 3.6-3.9 3.9=91, 2.1/6954=51...(7) Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (4.77, 9.72, 119.11 ppm; 3.93 A): 3 out of 4 assignments used, quality = 1.00: * HB THR 70 + H THR 70 OK 100 100 100 100 3.6-3.9 3.9=98, 2.1/6954=53...(8) HA THR 70 + H THR 70 OK 68 68 100 100 2.8-2.9 3.0=100 HA LEU 29 + H THR 70 OK 31 87 50 72 4.8-6.2 9000/4.4=35, 9001/4.6=27...(7) HA SER 24 - H THR 70 far 0 60 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (1.26, 9.72, 119.11 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.97: * QG2 THR 70 + H THR 70 OK 93 100 100 93 2.0-2.8 2344=57, 8652/6948=34...(14) QG2 THR 30 + H THR 70 OK 56 85 80 82 3.4-5.2 2344=36, ~9019=23...(13) QG2 VAL 78 - H THR 70 far 0 87 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 6955 from nnoeabs.peaks (9.12, 9.72, 119.11 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H THR 70 OK 100 100 100 100 4.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6956 from nnoeabs.peaks (9.12, 9.12, 121.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 6957 from nnoeabs.peaks (9.72, 9.12, 121.25 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + H GLN 71 OK 100 100 100 100 4.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6958 from nnoeabs.peaks (4.79, 9.12, 121.25 ppm; 2.95 A): 2 out of 3 assignments used, quality = 0.84: * HA THR 70 + H GLN 71 OK 73 100 100 73 2.3-2.7 3.6=56, 3.2/6960=20...(5) HB THR 70 + H GLN 71 OK 39 68 100 57 1.9-2.7 4.4=30, 2.1/6960=27...(5) HA ASN 34 - H GLN 71 far 0 71 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 6959 from nnoeabs.peaks (4.77, 9.12, 121.25 ppm; 2.88 A): 2 out of 3 assignments used, quality = 0.80: * HB THR 70 + H GLN 71 OK 62 100 100 62 1.9-2.7 4.4=28, 2.1/6960=25...(5) HA THR 70 + H GLN 71 OK 47 68 100 69 2.3-2.7 3.6=52, 3.2/6960=19...(5) HA LEU 29 - H GLN 71 far 0 87 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 6960 from nnoeabs.peaks (1.26, 9.12, 121.25 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.99: * QG2 THR 70 + H GLN 71 OK 96 100 100 96 3.6-4.0 4.0=65, 2.1/6959=46...(13) QG2 THR 30 + H GLN 71 OK 76 85 100 90 2.4-3.7 2348=33, 2.1/7677=29...(15) HG2 LYS 37 - H GLN 71 far 0 90 0 - 7.7-10.5 QG2 VAL 78 - H GLN 71 far 0 87 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 6961 from nnoeabs.peaks (3.83, 9.12, 121.25 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 71 + H GLN 71 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (1.88, 9.12, 121.25 ppm; 3.26 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLN 71 + H GLN 71 OK 99 100 100 99 2.2-2.4 1.8/6963=71, 2361=65...(14) HB ILE 33 - H GLN 71 far 4 81 5 - 4.7-6.0 HB3 GLU 72 - H GLN 71 far 0 100 0 - 5.4-6.4 HB3 ARG 66 - H GLN 71 far 0 95 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 6963 from nnoeabs.peaks (2.35, 9.12, 121.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 71 + H GLN 71 OK 99 100 100 99 2.6-3.0 1.8/6962=69, 2370=63...(10) Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (2.23, 9.12, 121.25 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + H GLN 71 OK 100 100 100 100 4.1-4.4 3.0/6963=75, 3.0/6962=74...(9) HG2 GLU 72 - H GLN 71 poor 16 78 20 - 4.0-7.2 Violated in 20 structures by 0.21 A. Peak 6965 from nnoeabs.peaks (2.47, 9.12, 121.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + H GLN 71 OK 100 100 100 100 4.3-4.6 1.8/6964=80, 3.0/6963=78...(11) Violated in 20 structures by 0.24 A. Peak 6968 from nnoeabs.peaks (8.51, 9.12, 121.25 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + H GLN 71 OK 100 100 100 100 2.6-2.9 6987=91, 6990/6963=45...(13) Violated in 0 structures by 0.00 A. Peak 6969 from nnoeabs.peaks (7.83, 9.12, 121.25 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + H GLN 71 OK 100 100 100 100 3.8-4.1 7005/6968=88, 7003=68...(11) Violated in 0 structures by 0.00 A. Peak 6970 from nnoeabs.peaks (6.51, 6.51, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 6974 from nnoeabs.peaks (2.35, 6.51, 109.14 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HE21 GLN 71 OK 100 100 100 100 3.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6975 from nnoeabs.peaks (2.23, 6.51, 109.14 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + HE21 GLN 71 OK 100 100 100 100 2.1-4.1 3.5=100 HG2 GLU 72 - HE21 GLN 71 far 0 78 0 - 6.9-10.2 HB2 GLU 40 - HE21 GLN 71 far 0 60 0 - 7.0-10.4 HG2 GLU 40 - HE21 GLN 71 far 0 60 0 - 7.1-11.1 HB VAL 78 - HE21 GLN 71 far 0 100 0 - 7.8-11.1 Violated in 9 structures by 0.03 A. Peak 6976 from nnoeabs.peaks (2.47, 6.51, 109.14 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + HE21 GLN 71 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6977 from nnoeabs.peaks (8.18, 6.51, 109.14 ppm; 2.53 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 H THR 30 - HE21 GLN 71 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6978 from nnoeabs.peaks (8.18, 8.18, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 6982 from nnoeabs.peaks (2.35, 8.18, 109.14 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HE22 GLN 71 OK 100 100 100 100 2.1-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 6983 from nnoeabs.peaks (2.23, 8.18, 109.14 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + HE22 GLN 71 OK 100 100 100 100 2.2-3.6 3.5=100 HG2 GLU 72 - HE22 GLN 71 far 0 78 0 - 5.9-9.2 HB2 GLU 40 - HE22 GLN 71 far 0 60 0 - 7.1-10.5 HG2 GLU 40 - HE22 GLN 71 far 0 60 0 - 7.4-11.1 HB VAL 78 - HE22 GLN 71 far 0 100 0 - 7.7-9.8 Violated in 4 structures by 0.00 A. Peak 6984 from nnoeabs.peaks (2.47, 8.18, 109.14 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + HE22 GLN 71 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 1 structures by 0.01 A. Peak 6985 from nnoeabs.peaks (6.51, 8.18, 109.14 ppm; 2.51 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE22 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6986 from nnoeabs.peaks (8.51, 8.51, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + H GLU 72 OK 100 100 - 100 Peak 6987 from nnoeabs.peaks (9.12, 8.51, 117.93 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLU 72 OK 100 100 100 100 2.6-2.9 6968=100, 6963/6990=48...(13) Violated in 0 structures by 0.00 A. Peak 6988 from nnoeabs.peaks (3.83, 8.51, 117.93 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 71 + H GLU 72 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6989 from nnoeabs.peaks (1.88, 8.51, 117.93 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 71 + H GLU 72 OK 96 100 100 96 2.5-2.8 1.8/6990=50, 2369=42...(15) HB3 GLU 72 + H GLU 72 OK 96 100 100 96 2.9-3.6 1.8/6996=66, 2414=55...(8) HB ILE 33 - H GLU 72 far 0 81 0 - 7.3-8.5 HB3 ARG 66 - H GLU 72 far 0 95 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 6990 from nnoeabs.peaks (2.35, 8.51, 117.93 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 71 + H GLU 72 OK 99 100 100 99 3.9-4.0 1.8/2369=66, 2378=63...(11) Violated in 20 structures by 0.09 A. Peak 6991 from nnoeabs.peaks (2.23, 8.51, 117.93 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + H GLU 72 OK 99 100 100 99 2.8-4.0 2387=57, 3.0/6990=57...(12) HG2 GLU 72 + H GLU 72 OK 77 78 100 99 1.9-4.5 1.8/6999=71, 3.0/6996=67...(6) Violated in 0 structures by 0.00 A. Peak 6992 from nnoeabs.peaks (2.47, 8.51, 117.93 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + H GLU 72 OK 100 100 100 100 3.2-4.5 1.8/2387=80, 3.0/6990=78...(11) Violated in 0 structures by 0.00 A. Peak 6995 from nnoeabs.peaks (3.94, 8.51, 117.93 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 72 + H GLU 72 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6996 from nnoeabs.peaks (2.05, 8.51, 117.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.98: * HB2 GLU 72 + H GLU 72 OK 98 100 100 98 2.2-2.7 2407=74, 1.8/2414=54...(11) Violated in 0 structures by 0.00 A. Peak 6997 from nnoeabs.peaks (1.88, 8.51, 117.93 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 72 + H GLU 72 OK 96 100 100 96 2.9-3.6 1.8/6996=66, 2414=55...(8) HB2 GLN 71 + H GLU 72 OK 96 100 100 96 2.5-2.8 1.8/6990=50, 2369=42...(15) HB ILE 33 - H GLU 72 far 0 71 0 - 7.3-8.5 HB3 ARG 66 - H GLU 72 far 0 98 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (2.21, 8.51, 117.93 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 72 + H GLU 72 OK 99 100 100 99 1.9-4.5 1.8/6999=70, 3.0/6996=66...(6) HG2 GLN 71 + H GLU 72 OK 77 78 100 99 2.8-4.0 3.0/6990=56, 1.8/6992=52...(12) Violated in 0 structures by 0.00 A. Peak 6999 from nnoeabs.peaks (2.38, 8.51, 117.93 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 72 + H GLU 72 OK 100 100 100 100 2.1-4.1 3.0/6996=71, 3.0/2414=60...(10) Violated in 3 structures by 0.02 A. Peak 7000 from nnoeabs.peaks (7.83, 8.51, 117.93 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + H GLU 72 OK 100 100 100 100 2.5-2.8 7005=100, 7007/6996=45...(14) Violated in 0 structures by 0.00 A. Peak 7001 from nnoeabs.peaks (7.48, 8.51, 117.93 ppm; 5.45 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 74 + H GLU 72 OK 100 100 100 100 4.2-4.8 7018=100, 7014/7005=93...(4) Violated in 0 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (7.83, 7.83, 121.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 73 + H ASP 73 OK 100 100 - 100 H GLU 49 + H GLU 49 OK 96 96 - 100 Peak 7003 from nnoeabs.peaks (9.12, 7.83, 121.42 ppm; 5.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H ASP 73 OK 100 100 100 100 3.8-4.1 6969=100, 6968/7005=97...(11) Violated in 0 structures by 0.00 A. Peak 7004 from nnoeabs.peaks (3.83, 7.83, 121.42 ppm; 5.34 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 71 + H ASP 73 OK 100 100 100 100 3.9-4.1 3.6/7005=89, 8664=87...(12) HA3 GLY 52 + H GLU 49 OK 41 76 60 91 6.4-8.1 3.0/8134=65, ~6662=54...(4) HB3 SER 86 - H GLU 49 far 5 95 5 - 6.6-21.2 HB2 SER 86 - H GLU 49 far 0 95 0 - 7.4-21.0 HA3 GLY 58 - H ASP 73 far 0 97 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 7005 from nnoeabs.peaks (8.51, 7.83, 121.42 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + H ASP 73 OK 100 100 100 100 2.5-2.8 7000=94, 6996/7007=43...(14) Violated in 0 structures by 0.00 A. Peak 7006 from nnoeabs.peaks (3.94, 7.83, 121.42 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 72 + H ASP 73 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 49 + H GLU 49 OK 88 88 100 100 2.8-2.9 2.9=100 HA ARG 16 - H GLU 49 far 0 92 0 - 7.7-9.7 HA CYS 54 - H ASP 73 far 0 93 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 7007 from nnoeabs.peaks (2.05, 7.83, 121.42 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: * HB2 GLU 72 + H ASP 73 OK 99 100 100 99 2.8-3.9 2413=72, 6996/7005=62...(10) Violated in 0 structures by 0.00 A. Peak 7008 from nnoeabs.peaks (1.88, 7.83, 121.42 ppm; 3.82 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 72 + H ASP 73 OK 99 100 100 99 3.4-4.3 1.8/7007=72, 2420=64...(7) HB2 GLN 71 + H ASP 73 OK 86 100 100 86 4.7-5.0 2369/7005=46...(8) HB2 HIS 4 - H GLU 49 far 0 95 0 - 5.4-30.4 HB3 ARG 66 - H ASP 73 far 0 98 0 - 7.0-9.0 HB3 PRO 11 - H GLU 49 far 0 87 0 - 7.5-18.4 HB ILE 33 - H ASP 73 far 0 71 0 - 7.6-8.7 HB3 GLU 64 - H ASP 73 far 0 83 0 - 8.3-9.9 HG LEU 29 - H ASP 73 far 0 57 0 - 9.4-11.3 HB2 LEU 29 - H ASP 73 far 0 63 0 - 9.8-11.7 HB3 LYS 84 - H GLU 49 far 0 96 0 - 9.9-15.6 Violated in 5 structures by 0.02 A. Peak 7009 from nnoeabs.peaks (2.21, 7.83, 121.42 ppm; 3.86 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLU 72 + H ASP 73 OK 97 100 100 97 2.0-5.3 3.0/7007=57, 2422/3.6=52...(5) HG2 GLU 49 + H GLU 49 OK 89 90 100 100 2.1-4.3 1.8/6618=73, 1608=71...(9) HB VAL 50 + H GLU 49 OK 81 91 95 94 4.7-6.3 6633/6626=56...(10) HG2 GLN 71 + H ASP 73 OK 63 78 100 80 4.9-5.3 2387/7005=33...(7) HB2 ARG 16 - H GLU 49 far 0 88 0 - 8.3-10.4 HB VAL 78 - H ASP 73 far 0 87 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (2.38, 7.83, 121.42 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 72 + H ASP 73 OK 100 100 100 100 3.2-5.1 3.0/7007=82...(7) HB2 GLU 64 - H ASP 73 far 0 97 0 - 9.1-10.7 HG3 GLN 83 - H GLU 49 far 0 96 0 - 9.9-15.8 Violated in 2 structures by 0.01 A. Peak 7011 from nnoeabs.peaks (4.12, 7.83, 121.42 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 73 + H ASP 73 OK 100 100 100 100 2.8-2.9 2.9=100 HB THR 30 - H ASP 73 far 0 100 0 - 6.5-8.6 HA TYR 60 - H ASP 73 far 0 87 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 7012 from nnoeabs.peaks (3.14, 7.83, 121.42 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASP 73 + H ASP 73 OK 95 100 100 95 2.3-3.6 2443=62, 1.8/7013=59...(10) HB3 PHE 74 - H ASP 73 far 0 100 0 - 5.5-6.1 Violated in 15 structures by 0.16 A. Peak 7013 from nnoeabs.peaks (2.89, 7.83, 121.42 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 73 + H ASP 73 OK 100 100 100 100 2.4-2.8 4.0=89, 1.8/7012=86...(9) HB2 HIS 68 - H ASP 73 far 0 100 0 - 7.6-9.7 HG3 MET 42 - H GLU 49 far 0 54 0 - 7.8-9.9 HE3 LYS 37 - H ASP 73 far 0 97 0 - 7.9-11.5 HB3 HIS 68 - H ASP 73 far 0 100 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 7014 from nnoeabs.peaks (7.48, 7.83, 121.42 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.99: * H PHE 74 + H ASP 73 OK 99 100 100 99 2.5-2.9 7020=89, 4.4/7012=33...(11) H HIS 68 - H ASP 73 far 0 76 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 7015 from nnoeabs.peaks (8.62, 7.83, 121.42 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H ASP 73 OK 100 100 100 100 3.9-4.3 7037/7014=81...(9) H VAL 78 - H ASP 73 far 0 83 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (7.48, 7.48, 116.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 74 + H PHE 74 OK 100 100 - 100 Peak 7017 from nnoeabs.peaks (3.83, 7.48, 116.03 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + H PHE 74 OK 100 100 100 100 3.2-3.8 2358=83, 8662/7027=58...(11) HA3 GLY 58 - H PHE 74 far 0 97 0 - 7.2-9.4 HA THR 55 - H PHE 74 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 7018 from nnoeabs.peaks (8.51, 7.48, 116.03 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + H PHE 74 OK 100 100 100 100 4.2-4.8 7001=97, 7005/7014=92...(4) Violated in 0 structures by 0.00 A. Peak 7019 from nnoeabs.peaks (3.94, 7.48, 116.03 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 72 + H PHE 74 OK 100 100 100 100 4.4-5.1 3.6/7014=90...(7) HA CYS 54 - H PHE 74 far 9 93 10 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 7020 from nnoeabs.peaks (7.83, 7.48, 116.03 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + H PHE 74 OK 100 100 100 100 2.5-2.9 7014=100, 7012/4.4=36...(11) Violated in 0 structures by 0.00 A. Peak 7021 from nnoeabs.peaks (4.12, 7.48, 116.03 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 73 + H PHE 74 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 30 - H PHE 74 far 0 100 0 - 6.9-9.2 HA TYR 60 - H PHE 74 far 0 87 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 7022 from nnoeabs.peaks (3.14, 7.48, 116.03 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 74 + H PHE 74 OK 96 100 100 96 3.1-3.5 3.8=53, 1.8/7025=50...(11) * HB2 ASP 73 + H PHE 74 OK 90 100 100 90 3.3-3.9 1.8/7023=40...(11) Violated in 6 structures by 0.01 A. Peak 7023 from nnoeabs.peaks (2.89, 7.48, 116.03 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 73 + H PHE 74 OK 100 100 100 100 2.2-2.7 2452=86, 7013/7014=61...(13) HE3 LYS 37 - H PHE 74 far 0 97 0 - 7.8-10.9 HB2 CYS 54 - H PHE 74 far 0 89 0 - 7.9-10.6 HB2 HIS 68 - H PHE 74 far 0 100 0 - 8.9-10.4 HB3 HIS 68 - H PHE 74 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 7024 from nnoeabs.peaks (4.03, 7.48, 116.03 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 74 + H PHE 74 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 33 - H PHE 74 far 0 100 0 - 6.5-7.6 HA ALA 61 - H PHE 74 far 0 92 0 - 8.1-9.1 HA THR 30 - H PHE 74 far 0 100 0 - 9.1-10.3 HA2 GLY 32 - H PHE 74 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 7025 from nnoeabs.peaks (2.76, 7.48, 116.03 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 74 + H PHE 74 OK 100 100 100 100 2.1-2.2 3.8=96, 2.4/7027=67...(10) Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (3.13, 7.48, 116.03 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + H PHE 74 OK 96 100 100 96 3.1-3.5 3.8=53, 1.8/7025=50...(11) HB2 ASP 73 + H PHE 74 OK 90 100 100 90 3.3-3.9 1.8/7023=40...(11) Violated in 6 structures by 0.01 A. Peak 7027 from nnoeabs.peaks (7.15, 7.48, 116.03 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 74 + H PHE 74 OK 99 100 100 99 2.5-3.8 2.4/7025=61, 4.5=56...(13) QD TYR 60 - H PHE 74 far 0 76 0 - 5.4-6.5 HZ PHE 74 - H PHE 74 far 0 100 0 - 6.6-7.4 Violated in 8 structures by 0.03 A. Peak 7030 from nnoeabs.peaks (8.62, 7.48, 116.03 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H PHE 74 OK 100 100 100 100 2.5-2.9 7037=100, 7040/3.8=40...(16) H VAL 78 - H PHE 74 far 0 83 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 7031 from nnoeabs.peaks (8.71, 7.48, 116.03 ppm; 5.81 A): 1 out of 2 assignments used, quality = 1.00: * H MET 76 + H PHE 74 OK 100 100 100 100 3.8-4.5 7054=100, 7049/7037=96...(9) H GLY 32 - H PHE 74 far 0 98 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (8.62, 8.62, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 7033 from nnoeabs.peaks (3.83, 8.62, 119.55 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + H GLU 75 OK 100 100 100 100 3.3-4.9 7017/7037=73...(10) HA3 GLY 58 - H GLU 75 far 0 97 0 - 9.5-11.3 HB2 SER 86 - H GLU 75 far 0 99 0 - 9.7-23.4 Violated in 0 structures by 0.00 A. Peak 7034 from nnoeabs.peaks (3.94, 8.62, 119.55 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.98: * HA GLU 72 + H GLU 75 OK 98 100 100 98 3.4-4.2 2404=69, 8772/7048=39...(10) HA CYS 54 - H GLU 75 far 0 93 0 - 7.2-9.0 HA LYS 37 - H GLU 75 far 0 100 0 - 8.6-10.1 Violated in 9 structures by 0.07 A. Peak 7035 from nnoeabs.peaks (7.83, 8.62, 119.55 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + H GLU 75 OK 100 100 100 100 3.9-4.3 7015=100, 7014/7037=94...(9) Violated in 0 structures by 0.00 A. Peak 7037 from nnoeabs.peaks (7.48, 8.62, 119.55 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 74 + H GLU 75 OK 100 100 100 100 2.5-2.9 7030=93, 3.8/7040=38...(16) H LEU 41 - H GLU 75 far 0 99 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 7038 from nnoeabs.peaks (4.03, 8.62, 119.55 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 74 + H GLU 75 OK 100 100 100 100 3.5-3.6 3.6=100 HA ILE 33 - H GLU 75 far 0 100 0 - 7.1-8.5 HA ALA 79 - H GLU 75 far 0 100 0 - 8.5-9.4 HA ALA 61 - H GLU 75 far 0 92 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 7039 from nnoeabs.peaks (2.76, 8.62, 119.55 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 74 + H GLU 75 OK 100 100 100 100 2.7-3.3 1.8/7040=88, 4.6=80...(10) Violated in 0 structures by 0.00 A. Peak 7040 from nnoeabs.peaks (3.13, 8.62, 119.55 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.98: * HB3 PHE 74 + H GLU 75 OK 98 100 100 98 2.6-3.4 1.8/7039=62, 4.6=57...(12) HB2 ASP 73 - H GLU 75 far 0 100 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (3.73, 8.62, 119.55 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 35 - H GLU 75 far 0 65 0 - 6.3-7.3 HA ALA 39 - H GLU 75 far 0 73 0 - 8.8-9.9 HA2 GLY 58 - H GLU 75 far 0 71 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 7045 from nnoeabs.peaks (1.97, 8.62, 119.55 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 75 + H GLU 75 OK 99 100 100 99 2.8-3.6 1.8/7046=66, 4.0=55...(17) HG2 GLU 75 + H GLU 75 OK 98 99 100 99 2.2-4.1 1.8/7048=69, 3.0/7046=49...(13) HB2 LEU 20 - H GLU 75 far 0 73 0 - 8.7-10.5 HB3 LYS 80 - H GLU 75 far 0 63 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 7046 from nnoeabs.peaks (2.11, 8.62, 119.55 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.99: * HB3 GLU 75 + H GLU 75 OK 99 100 100 99 2.2-3.6 4.0=63, 3.0/7048=56...(17) HB ILE 38 - H GLU 75 far 0 99 0 - 5.8-6.8 HB2 LEU 41 - H GLU 75 far 0 100 0 - 6.6-7.7 QE MET 27 - H GLU 75 far 0 89 0 - 7.6-8.8 Violated in 1 structures by 0.01 A. Peak 7047 from nnoeabs.peaks (1.96, 8.62, 119.55 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 99 100 100 99 2.2-4.1 1.8/7048=69, 3.0/7046=49...(13) HB2 GLU 75 + H GLU 75 OK 98 99 100 99 2.8-3.6 1.8/7046=66, 4.0=55...(16) HB VAL 69 - H GLU 75 far 0 78 0 - 7.6-8.8 HB3 LYS 80 - H GLU 75 far 0 83 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 7048 from nnoeabs.peaks (2.57, 8.62, 119.55 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 75 + H GLU 75 OK 99 100 100 99 2.0-3.5 2513=63, 3.0/7046=50...(13) HB3 ASN 34 - H GLU 75 far 0 87 0 - 7.9-10.2 Violated in 6 structures by 0.03 A. Peak 7049 from nnoeabs.peaks (8.71, 8.62, 119.55 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.98: * H MET 76 + H GLU 75 OK 98 100 100 98 2.6-2.8 7056=58, 7061/7048=48...(12) Violated in 0 structures by 0.00 A. Peak 7051 from nnoeabs.peaks (8.71, 8.71, 120.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H MET 76 + H MET 76 OK 100 100 - 100 H LYS 21 + H LYS 21 OK 70 70 - 100 Peak 7052 from nnoeabs.peaks (3.94, 8.71, 120.32 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 72 + H MET 76 OK 99 100 100 99 3.8-4.6 7034/7049=59...(11) HA LEU 17 + H LYS 21 OK 79 80 100 98 4.5-5.3 7350=57, 259/6171=44...(16) HA ARG 16 - H LYS 21 far 0 79 0 - 7.0-7.8 HA CYS 54 - H LYS 21 far 0 73 0 - 7.5-9.1 HA CYS 54 - H MET 76 far 0 93 0 - 7.9-9.4 Violated in 3 structures by 0.01 A. Peak 7053 from nnoeabs.peaks (4.12, 8.71, 120.32 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 73 + H MET 76 OK 100 100 100 100 3.4-3.8 2440=98, 7071/7075=46...(8) HA TYR 60 - H MET 76 far 0 87 0 - 9.2-10.7 Violated in 3 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (7.48, 8.71, 120.32 ppm; 5.76 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 74 + H MET 76 OK 100 100 100 100 3.8-4.5 7031=98, 7037/7049=96...(9) H LEU 41 - H MET 76 far 0 99 0 - 9.3-10.6 H GLN 83 - H MET 76 far 0 60 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (4.03, 8.71, 120.32 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.94: * HA PHE 74 + H MET 76 OK 94 100 100 94 4.0-4.4 3.6/7049=62...(9) HA ALA 79 - H MET 76 far 0 100 0 - 7.1-7.7 HA ALA 61 - H MET 76 far 0 92 0 - 8.5-10.6 HA ILE 33 - H MET 76 far 0 100 0 - 9.5-10.9 Violated in 14 structures by 0.09 A. Peak 7056 from nnoeabs.peaks (8.62, 8.71, 120.32 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + H MET 76 OK 100 100 100 100 2.6-2.8 7049=97, 7048/7061=47...(10) H VAL 78 + H MET 76 OK 73 83 100 88 3.9-4.4 7091/7075=41, 7089=38...(9) Violated in 0 structures by 0.00 A. Peak 7057 from nnoeabs.peaks (3.73, 8.71, 120.32 ppm; 4.18 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 75 + H MET 76 OK 100 100 100 100 3.5-3.5 3.6=100 HA ILE 19 + H LYS 21 OK 75 77 100 97 4.2-4.8 3.6/6171=56, 332/6201=43...(15) HA LEU 35 - H LYS 21 far 0 48 0 - 6.2-7.3 HA ARG 36 - H LYS 21 far 0 65 0 - 6.7-8.3 HA ALA 39 - H LYS 21 far 0 55 0 - 7.3-8.7 HA LEU 35 - H MET 76 far 0 65 0 - 8.9-9.8 HA2 GLY 58 - H MET 76 far 0 71 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (1.97, 8.71, 120.32 ppm; 3.18 A): 4 out of 9 assignments used, quality = 1.00: * HB2 GLU 75 + H MET 76 OK 93 100 100 93 3.8-4.2 1.8/7059=49, 4.1=46...(11) HG2 GLU 75 + H MET 76 OK 88 99 95 94 1.9-4.7 1.8/7061=58, 3.0/7059=38...(13) HB2 LYS 21 + H LYS 21 OK 77 80 100 97 2.5-2.7 4.0=49, 1.8/455=41...(16) HB2 LEU 20 + H LYS 21 OK 50 55 100 92 2.3-3.5 4.4=37, 1.8/6181=31...(18) HB ILE 19 - H LYS 21 far 0 80 0 - 4.8-5.2 HG12 ILE 19 - H LYS 21 far 0 79 0 - 5.8-6.5 HB3 LYS 80 - H MET 76 far 0 63 0 - 6.7-7.7 HB2 GLU 14 - H LYS 21 far 0 65 0 - 9.4-10.7 HB3 HIS 4 - H LYS 21 far 0 83 0 - 9.8-27.2 Violated in 0 structures by 0.00 A. Peak 7059 from nnoeabs.peaks (2.11, 8.71, 120.32 ppm; 3.91 A): 1 out of 11 assignments used, quality = 0.99: * HB3 GLU 75 + H MET 76 OK 99 100 100 99 2.5-4.0 4.1=86, 3.0/7061=64...(10) HB ILE 38 - H LYS 21 far 0 82 0 - 6.3-7.5 HG2 ARG 16 - H LYS 21 far 0 53 0 - 6.9-10.0 QE MET 27 - H LYS 21 far 0 69 0 - 7.1-8.4 HB2 LEU 41 - H MET 76 far 0 100 0 - 7.5-8.5 HB ILE 38 - H MET 76 far 0 99 0 - 7.9-9.0 QE MET 27 - H MET 76 far 0 89 0 - 8.4-9.4 HB3 MET 59 - H MET 76 far 0 63 0 - 9.0-13.3 HB2 MET 27 - H LYS 21 far 0 73 0 - 9.1-10.1 HB3 MET 82 - H MET 76 far 0 97 0 - 9.6-11.5 HB2 MET 82 - H MET 76 far 0 76 0 - 9.7-12.0 Violated in 9 structures by 0.03 A. Peak 7060 from nnoeabs.peaks (1.96, 8.71, 120.32 ppm; 3.31 A): 3 out of 10 assignments used, quality = 1.00: * HG2 GLU 75 + H MET 76 OK 96 100 100 96 1.9-4.7 1.8/7061=62, 3.0/7059=42...(14) HB2 GLU 75 + H MET 76 OK 94 99 100 95 3.8-4.2 1.8/7059=54, 4.1=52...(11) HB2 LYS 21 + H LYS 21 OK 67 69 100 98 2.5-2.7 4.0=55, 1.8/455=46...(16) HB ILE 19 - H LYS 21 far 3 69 5 - 4.8-5.2 HG12 ILE 19 - H LYS 21 far 0 67 0 - 5.8-6.5 HB3 LYS 80 - H MET 76 far 0 83 0 - 6.7-7.7 QE MET 59 - H MET 76 far 0 63 0 - 8.9-11.9 HB VAL 69 - H MET 76 far 0 78 0 - 8.9-10.0 HB2 GLU 14 - H LYS 21 far 0 48 0 - 9.4-10.7 HB3 HIS 4 - H LYS 21 far 0 76 0 - 9.8-27.2 Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (2.57, 8.71, 120.32 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.97: * HG3 GLU 75 + H MET 76 OK 97 100 100 97 2.1-3.8 7048/7049=52...(11) HG3 MET 59 - H MET 76 far 0 76 0 - 8.6-13.3 Violated in 4 structures by 0.02 A. Peak 7062 from nnoeabs.peaks (4.07, 8.71, 120.32 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 76 + H MET 76 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 SER 24 + H LYS 21 OK 40 76 75 69 4.5-6.8 441/3.0=26, ~615=25...(8) HA LYS 80 - H MET 76 far 0 87 0 - 8.4-9.5 HA3 GLY 47 - H LYS 21 far 0 67 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 7063 from nnoeabs.peaks (1.72, 8.71, 120.32 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.98: * HB2 MET 76 + H MET 76 OK 98 100 100 98 2.1-2.3 4.0=57, 7077/7075=50...(10) HB ILE 22 - H LYS 21 poor 15 73 20 - 4.7-5.1 HB3 LEU 41 - H MET 76 far 0 68 0 - 7.4-8.4 HD3 LYS 80 - H MET 76 far 0 89 0 - 7.7-10.5 HB2 MET 42 - H MET 76 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 7064 from nnoeabs.peaks (1.63, 8.71, 120.32 ppm; 3.22 A): 4 out of 9 assignments used, quality = 1.00: * HB3 MET 76 + H MET 76 OK 99 100 100 99 3.4-3.6 1.8/7063=68, 4.0=54...(11) HD2 LYS 21 + H LYS 21 OK 82 84 100 98 2.5-3.7 3.6/443=31, 3.0/466=30...(25) HD3 LYS 21 + H LYS 21 OK 82 84 100 97 3.0-4.6 3.6/443=31, 3.0/466=30...(22) HG LEU 20 + H LYS 21 OK 29 81 45 78 4.6-5.1 3.0/6181=26, 404/6171=22...(15) HD3 LYS 37 - H MET 76 far 0 89 0 - 6.9-8.9 HG12 ILE 38 - H MET 76 far 0 98 0 - 7.4-8.1 HG12 ILE 38 - H LYS 21 far 0 80 0 - 7.9-9.4 HG2 ARG 66 - H MET 76 far 0 100 0 - 9.5-14.5 HB2 LYS 51 - H LYS 21 far 0 81 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (2.31, 8.71, 120.32 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 76 + H MET 76 OK 100 100 100 100 2.7-4.0 2548=100, 1.8/7066=88...(11) HG3 GLU 14 - H LYS 21 far 0 84 0 - 9.5-12.9 HG2 MET 42 - H MET 76 far 0 76 0 - 9.6-12.1 HG2 MET 42 - H LYS 21 far 0 57 0 - 9.9-13.4 Violated in 3 structures by 0.00 A. Peak 7066 from nnoeabs.peaks (2.53, 8.71, 120.32 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 76 + H MET 76 OK 100 100 100 100 2.8-3.8 2556=82, 1.8/2548=58...(13) HG3 GLU 64 - H MET 76 far 0 93 0 - 9.7-12.3 Violated in 15 structures by 0.05 A. Peak 7067 from nnoeabs.peaks (1.79, 8.71, 120.32 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 76 + H MET 76 OK 99 100 100 99 3.1-4.8 3.4/7066=55...(10) HB3 LYS 21 + H LYS 21 OK 80 80 100 100 3.6-3.6 4.0=77, 1.8/443=62...(17) HG2 ARG 25 - H LYS 21 far 0 73 0 - 5.8-9.8 HG3 ARG 25 - H LYS 21 far 0 77 0 - 6.1-9.7 HB2 ARG 66 - H MET 76 far 0 100 0 - 9.2-13.9 HG2 PRO 11 - H LYS 21 far 0 83 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 7068 from nnoeabs.peaks (8.00, 8.71, 120.32 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 77 + H MET 76 OK 100 100 100 100 2.5-2.9 7075=100, 7077/7063=52...(13) H TYR 60 - H MET 76 far 0 89 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (8.60, 8.71, 120.32 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.99: * H VAL 78 + H MET 76 OK 95 100 100 95 3.9-4.4 7091/7075=54, 7089=53...(10) H GLU 75 + H MET 76 OK 82 83 100 99 2.6-2.8 7049=83, 7048/7061=43...(10) Violated in 0 structures by 0.00 A. Peak 7070 from nnoeabs.peaks (8.00, 8.00, 123.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 77 + H ALA 77 OK 100 100 - 100 Peak 7071 from nnoeabs.peaks (4.12, 8.00, 123.42 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 73 + H ALA 77 OK 99 100 100 99 4.1-4.9 7053/7075=67...(10) HA TYR 60 - H ALA 77 far 0 87 0 - 8.3-9.3 Violated in 18 structures by 0.32 A. Peak 7072 from nnoeabs.peaks (4.03, 8.00, 123.42 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 74 + H ALA 77 OK 100 100 100 100 3.3-3.7 2461=72, 2462/7083=69...(14) HA ALA 79 - H ALA 77 far 0 100 0 - 6.8-7.2 HA ALA 61 - H ALA 77 far 0 92 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 7073 from nnoeabs.peaks (8.62, 8.00, 123.42 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.98: * H GLU 75 + H ALA 77 OK 91 100 100 91 4.2-4.6 7049/7075=47...(11) H VAL 78 + H ALA 77 OK 81 83 100 98 2.7-2.8 7091=74, 3.6/7083=51...(14) Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (3.73, 8.00, 123.42 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 75 + H ALA 77 OK 100 100 100 100 4.3-4.7 3.6/7075=85...(13) HA2 GLY 58 - H ALA 77 far 0 71 0 - 8.3-9.3 HA VAL 81 - H ALA 77 far 0 99 0 - 8.4-8.7 HA LEU 35 - H ALA 77 far 0 65 0 - 9.5-10.1 HA ALA 39 - H ALA 77 far 0 73 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (8.71, 8.00, 123.42 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + H ALA 77 OK 100 100 100 100 2.5-2.9 7068=89, 7063/7077=48...(14) Violated in 0 structures by 0.00 A. Peak 7076 from nnoeabs.peaks (4.07, 8.00, 123.42 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 76 + H ALA 77 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 80 - H ALA 77 far 0 87 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 7077 from nnoeabs.peaks (1.72, 8.00, 123.42 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.95: * HB2 MET 76 + H ALA 77 OK 95 100 100 95 2.6-2.9 1.8/7078=63...(8) HD3 LYS 80 - H ALA 77 far 0 89 0 - 5.7-8.8 HB3 LEU 41 - H ALA 77 far 0 68 0 - 7.5-8.8 HB2 MET 42 - H ALA 77 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 7078 from nnoeabs.peaks (1.63, 8.00, 123.42 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.97: * HB3 MET 76 + H ALA 77 OK 97 100 100 97 3.0-3.4 1.8/7077=76, 4.4=42...(8) HG12 ILE 38 - H ALA 77 far 0 98 0 - 8.1-9.0 HD3 LYS 37 - H ALA 77 far 0 89 0 - 8.6-10.1 HG LEU 20 - H ALA 77 far 0 99 0 - 9.5-10.3 Violated in 7 structures by 0.01 A. Peak 7079 from nnoeabs.peaks (2.31, 8.00, 123.42 ppm; 5.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 76 + H ALA 77 OK 100 100 100 100 4.6-5.1 3.0/7077=100...(9) HG2 MET 42 - H ALA 77 far 0 76 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 7080 from nnoeabs.peaks (2.53, 8.00, 123.42 ppm; 6.03 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 76 + H ALA 77 OK 100 100 100 100 4.7-5.1 3.0/7077=100...(10) HG2 MET 59 - H ALA 77 far 0 100 0 - 8.3-11.9 HG3 GLU 64 - H ALA 77 far 0 93 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 7081 from nnoeabs.peaks (1.79, 8.00, 123.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * QE MET 76 + H ALA 77 OK 100 100 100 100 4.3-4.7 2537/7077=76...(10) HB2 ARG 66 - H ALA 77 far 0 100 0 - 9.5-14.4 Violated in 12 structures by 0.04 A. Peak 7082 from nnoeabs.peaks (4.20, 8.00, 123.42 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 77 + H ALA 77 OK 100 100 100 100 2.8-2.8 3.0=100 HB THR 55 - H ALA 77 far 0 98 0 - 9.0-9.7 HA LEU 41 - H ALA 77 far 0 60 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 7083 from nnoeabs.peaks (1.67, 8.00, 123.42 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 77 + H ALA 77 OK 99 100 100 99 2.1-2.2 2.9=90, 7093/7091=30...(16) HD3 LYS 84 - H ALA 77 far 0 100 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 7084 from nnoeabs.peaks (8.60, 8.00, 123.42 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 78 + H ALA 77 OK 99 100 100 99 2.7-2.8 7091=82, 7093/7083=49...(14) H GLU 75 + H ALA 77 OK 73 83 100 88 4.2-4.6 7049/7075=37...(11) Violated in 0 structures by 0.00 A. Peak 7085 from nnoeabs.peaks (7.29, 8.00, 123.42 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + H ALA 77 OK 100 100 100 100 4.0-4.5 7103=100, 7102/3.6=86...(13) HE ARG 63 - H ALA 77 far 0 85 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 7086 from nnoeabs.peaks (8.60, 8.60, 118.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 78 + H VAL 78 OK 100 100 - 100 Peak 7087 from nnoeabs.peaks (4.03, 8.60, 118.91 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 74 + H VAL 78 OK 100 100 100 100 4.4-5.0 2462/7093=77...(10) HA ALA 79 + H VAL 78 OK 99 100 100 100 5.2-5.4 3.0/7105=84, 2.1/8832=76...(10) Violated in 1 structures by 0.00 A. Peak 7088 from nnoeabs.peaks (3.73, 8.60, 118.91 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H VAL 78 OK 100 100 100 100 3.4-3.7 2489/7095=68...(14) HA VAL 81 - H VAL 78 far 0 99 0 - 7.0-7.3 HA ALA 39 - H VAL 78 far 0 73 0 - 7.6-8.7 HA LEU 35 - H VAL 78 far 0 65 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 7089 from nnoeabs.peaks (8.71, 8.60, 118.91 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: * H MET 76 + H VAL 78 OK 99 100 100 99 3.9-4.4 7075/7091=76...(10) Violated in 0 structures by 0.00 A. Peak 7090 from nnoeabs.peaks (4.07, 8.60, 118.91 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 76 + H VAL 78 OK 100 100 100 100 4.0-4.6 7102/7105=79...(9) HA LYS 80 - H VAL 78 far 0 87 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 7091 from nnoeabs.peaks (8.00, 8.60, 118.91 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 77 + H VAL 78 OK 99 100 100 99 2.7-2.8 7084=58, 7083/7093=56...(14) H TYR 60 - H VAL 78 far 0 89 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 7092 from nnoeabs.peaks (4.20, 8.60, 118.91 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 77 + H VAL 78 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 41 - H VAL 78 far 0 60 0 - 7.7-8.6 HB THR 55 - H VAL 78 far 0 98 0 - 9.2-10.1 HA SER 86 - H VAL 78 far 0 99 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (1.67, 8.60, 118.91 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 77 + H VAL 78 OK 100 100 100 100 2.4-2.8 3.6=95, 7083/7091=56...(16) HD3 LYS 84 - H VAL 78 far 0 100 0 - 8.8-13.7 HD2 LYS 84 - H VAL 78 far 0 100 0 - 9.0-14.0 HB3 LYS 37 - H VAL 78 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 7094 from nnoeabs.peaks (3.42, 8.60, 118.91 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + H VAL 78 OK 100 100 100 100 2.8-2.8 3.0=100 HA VAL 50 - H VAL 78 far 0 99 0 - 7.4-8.3 HD3 PRO 43 - H VAL 78 far 0 99 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 7095 from nnoeabs.peaks (2.23, 8.60, 118.91 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.98: * HB VAL 78 + H VAL 78 OK 98 100 100 98 2.4-2.7 2.1/7097=64, 2593=62...(14) HG2 GLU 56 - H VAL 78 far 0 73 0 - 6.4-7.8 HG2 GLN 71 - H VAL 78 far 0 100 0 - 8.0-10.4 HG2 GLU 72 - H VAL 78 far 0 87 0 - 8.5-11.8 HG2 GLU 40 - H VAL 78 far 0 71 0 - 9.2-13.3 HB VAL 50 - H VAL 78 far 0 99 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (0.91, 8.60, 118.91 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 78 + H VAL 78 OK 100 100 100 100 3.7-3.8 2599=91, 2.1/7097=86...(11) QD1 LEU 41 + H VAL 78 OK 80 97 100 83 3.8-5.3 2608/7097=36...(11) QD1 ILE 33 - H VAL 78 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (1.28, 8.60, 118.91 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.99: * QG2 VAL 78 + H VAL 78 OK 99 100 100 99 1.9-2.3 2.1/7095=61, 2605=54...(17) HG2 LYS 37 - H VAL 78 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 7098 from nnoeabs.peaks (7.29, 8.60, 118.91 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + H VAL 78 OK 100 100 100 100 2.6-2.8 7105=100, 7107/7095=55...(20) Violated in 0 structures by 0.00 A. Peak 7099 from nnoeabs.peaks (7.69, 8.60, 118.91 ppm; 5.70 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H VAL 78 OK 100 100 100 100 3.8-4.5 7117=100, 7119/7105=96...(11) Violated in 0 structures by 0.00 A. Peak 7100 from nnoeabs.peaks (7.29, 7.29, 119.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + H ALA 79 OK 100 100 - 100 Peak 7101 from nnoeabs.peaks (3.73, 7.29, 119.63 ppm; 5.19 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H ALA 79 OK 100 100 100 100 4.0-4.9 2489/7107=88...(16) HA VAL 81 - H ALA 79 far 0 99 0 - 6.7-7.1 HA ALA 39 - H ALA 79 far 0 73 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (4.07, 7.29, 119.63 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.86: * HA MET 76 + H ALA 79 OK 86 100 100 86 3.3-3.6 2618/7111=33...(9) HA LYS 80 - H ALA 79 far 0 87 0 - 5.1-5.3 Violated in 19 structures by 0.12 A. Peak 7103 from nnoeabs.peaks (8.00, 7.29, 119.63 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 77 + H ALA 79 OK 100 100 100 100 4.0-4.5 7085=93, 3.6/7102=84...(13) Violated in 0 structures by 0.00 A. Peak 7104 from nnoeabs.peaks (4.20, 7.29, 119.63 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 77 + H ALA 79 OK 100 100 100 100 4.1-4.7 3.6/7105=87...(7) HA LEU 41 - H ALA 79 far 0 60 0 - 7.0-9.0 HA SER 86 - H ALA 79 far 0 99 0 - 8.1-17.0 Violated in 0 structures by 0.00 A. Peak 7105 from nnoeabs.peaks (8.60, 7.29, 119.63 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + H ALA 79 OK 100 100 100 100 2.6-2.8 7098=95, 7095/7107=53...(20) H GLU 75 - H ALA 79 far 0 83 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 7106 from nnoeabs.peaks (3.42, 7.29, 119.63 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + H ALA 79 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 PRO 43 - H ALA 79 far 0 99 0 - 7.8-9.9 HA VAL 50 - H ALA 79 far 0 99 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 7107 from nnoeabs.peaks (2.23, 7.29, 119.63 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.98: * HB VAL 78 + H ALA 79 OK 98 100 100 98 2.4-2.8 2598=73, 2.1/2604=49...(16) HG2 GLU 56 - H ALA 79 far 0 73 0 - 7.5-9.0 HG2 GLU 72 - H ALA 79 far 0 87 0 - 8.7-11.9 HG2 GLN 71 - H ALA 79 far 0 100 0 - 9.0-11.6 HG2 GLU 40 - H ALA 79 far 0 71 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 7108 from nnoeabs.peaks (0.91, 7.29, 119.63 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 78 + H ALA 79 OK 100 100 100 100 3.0-3.8 2604=82, 2.1/7107=77...(19) QD1 LEU 41 + H ALA 79 OK 71 97 95 78 3.9-5.9 2596/7107=26...(13) QD1 ILE 33 - H ALA 79 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (1.28, 7.29, 119.63 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 78 + H ALA 79 OK 100 100 100 100 3.5-3.9 4.3=100 HG2 LYS 37 - H ALA 79 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 7110 from nnoeabs.peaks (4.03, 7.29, 119.63 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 79 + H ALA 79 OK 100 100 100 100 2.8-2.9 3.0=100 HA PHE 74 - H ALA 79 far 0 100 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 7111 from nnoeabs.peaks (1.47, 7.29, 119.63 ppm; 2.83 A): 1 out of 4 assignments used, quality = 0.97: * QB ALA 79 + H ALA 79 OK 97 100 100 97 2.0-2.2 2.9=90, 3.6/7119=30...(12) HG3 LYS 80 - H ALA 79 far 0 87 0 - 6.9-7.3 QB ALA 45 - H ALA 79 far 0 99 0 - 7.4-8.9 QB ALA 39 - H ALA 79 far 0 60 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 7112 from nnoeabs.peaks (7.69, 7.29, 119.63 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H ALA 79 OK 100 100 100 100 2.5-2.7 7119=100, 3.6/7111=53...(14) Violated in 0 structures by 0.00 A. Peak 7113 from nnoeabs.peaks (8.38, 7.29, 119.63 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 81 + H ALA 79 OK 100 100 100 100 3.9-4.4 7131/7119=86...(11) H ALA 57 - H ALA 79 far 0 83 0 - 7.9-8.4 H GLU 40 - H ALA 79 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 7114 from nnoeabs.peaks (7.69, 7.69, 116.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 7115 from nnoeabs.peaks (4.07, 7.69, 116.91 ppm; 3.41 A): 2 out of 2 assignments used, quality = 0.97: HA LYS 80 + H LYS 80 OK 87 87 100 100 2.8-2.9 2.9=100 * HA MET 76 + H LYS 80 OK 78 100 95 82 4.1-5.1 7102/7119=48, 2623=33...(6) Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (4.20, 7.69, 116.91 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: * HA ALA 77 + H LYS 80 OK 99 100 100 99 3.4-3.7 2576=66, 2634/7123=48...(9) HA SER 86 - H LYS 80 far 0 99 0 - 8.0-14.9 HA LEU 41 - H LYS 80 far 0 60 0 - 9.2-11.0 HB THR 55 - H LYS 80 far 0 98 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 7117 from nnoeabs.peaks (8.60, 7.69, 116.91 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + H LYS 80 OK 100 100 100 100 3.8-4.5 7105/7119=86...(11) H GLU 75 - H LYS 80 far 0 83 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 7118 from nnoeabs.peaks (3.42, 7.69, 116.91 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + H LYS 80 OK 100 100 100 100 3.8-4.8 3.6/7119=88...(9) HD3 PRO 43 - H LYS 80 far 0 99 0 - 8.8-11.6 HA VAL 50 - H LYS 80 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 7119 from nnoeabs.peaks (7.29, 7.69, 116.91 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + H LYS 80 OK 100 100 100 100 2.5-2.7 7112=95, 7111/3.6=51...(14) HE ARG 63 - H LYS 80 far 0 85 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 7120 from nnoeabs.peaks (4.03, 7.69, 116.91 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 79 + H LYS 80 OK 100 100 100 100 3.4-3.6 3.6=100 HA PHE 74 - H LYS 80 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (1.47, 7.69, 116.91 ppm; 3.18 A): 2 out of 3 assignments used, quality = 0.99: * QB ALA 79 + H LYS 80 OK 96 100 100 96 2.5-3.0 3.6=70, 7111/7119=48...(12) HG3 LYS 80 + H LYS 80 OK 81 87 95 99 4.5-4.7 3.0/7123=50, 1.8/7125=43...(19) QB ALA 45 - H LYS 80 far 0 99 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 7122 from nnoeabs.peaks (4.09, 7.69, 116.91 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA MET 76 + H LYS 80 OK 54 87 85 73 4.1-5.1 2623=34, 7102/7119=33...(6) Violated in 0 structures by 0.00 A. Peak 7123 from nnoeabs.peaks (2.05, 7.69, 116.91 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 80 + H LYS 80 OK 99 100 100 99 2.7-3.0 2635=60, 1.8/2647=53...(21) HG3 GLU 56 - H LYS 80 far 0 99 0 - 4.9-7.7 HG LEU 41 - H LYS 80 far 0 99 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (1.94, 7.69, 116.91 ppm; 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + H LYS 80 OK 100 100 100 100 2.3-2.4 1.8/7123=68, 2647=58...(26) HB VAL 81 + H LYS 80 OK 53 97 65 84 4.5-4.9 2731/7131=40...(10) QE MET 82 - H LYS 80 far 4 81 5 - 4.3-7.7 HB2 GLU 56 - H LYS 80 far 0 76 0 - 5.3-6.4 HG2 GLU 75 - H LYS 80 far 0 83 0 - 6.8-9.7 HB2 GLU 75 - H LYS 80 far 0 63 0 - 7.0-8.7 QE MET 59 - H LYS 80 far 0 99 0 - 7.1-11.4 Violated in 0 structures by 0.00 A. Peak 7125 from nnoeabs.peaks (1.40, 7.69, 116.91 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + H LYS 80 OK 100 100 100 100 4.1-4.4 3.0/7123=78, 2627/2.9=70...(23) Violated in 17 structures by 0.08 A. Peak 7126 from nnoeabs.peaks (1.45, 7.69, 116.91 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.99: * HG3 LYS 80 + H LYS 80 OK 94 100 95 99 4.5-4.7 3.0/7123=50, 1.8/7125=43...(19) QB ALA 79 + H LYS 80 OK 83 87 100 95 2.5-3.0 3.6=70, 2.9/7119=47...(12) HG2 LYS 84 - H LYS 80 far 0 85 0 - 6.1-11.6 HG3 LYS 84 - H LYS 80 far 0 85 0 - 6.2-11.3 QB ALA 45 - H LYS 80 far 0 96 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 7127 from nnoeabs.peaks (1.56, 7.69, 116.91 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 80 + H LYS 80 OK 100 100 100 100 5.2-5.6 6.0=100 Violated in 0 structures by 0.00 A. Peak 7128 from nnoeabs.peaks (1.70, 7.69, 116.91 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 80 + H LYS 80 OK 100 100 100 100 4.1-4.8 3.5/7123=89, 3.0/7125=82...(17) HB2 MET 76 + H LYS 80 OK 38 89 90 48 5.9-6.7 3.0/7115=43, 2654/2647=7 HB2 MET 42 - H LYS 80 far 0 93 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 7131 from nnoeabs.peaks (8.38, 7.69, 116.91 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 81 + H LYS 80 OK 100 100 100 100 2.2-2.7 7138=87, 7158/7132=43...(16) H ALA 57 - H LYS 80 far 0 83 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 7132 from nnoeabs.peaks (8.34, 7.69, 116.91 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: * H MET 82 + H LYS 80 OK 99 100 100 99 3.6-4.4 7158/7131=80...(11) H ALA 57 - H LYS 80 far 0 76 0 - 7.4-8.0 Violated in 8 structures by 0.05 A. Peak 7133 from nnoeabs.peaks (8.38, 8.38, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 81 + H VAL 81 OK 100 100 - 100 Peak 7134 from nnoeabs.peaks (4.20, 8.38, 118.75 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 77 + H VAL 81 OK 100 100 100 100 3.7-4.4 7116/7131=86...(14) HA SER 86 - H VAL 81 far 0 99 0 - 7.3-14.1 HB THR 55 - H VAL 81 far 0 98 0 - 8.6-9.9 HA LEU 41 - H VAL 81 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 7135 from nnoeabs.peaks (3.42, 8.38, 118.75 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + H VAL 81 OK 100 100 100 100 3.1-3.7 2590=100, 7154/7158=69...(13) HA VAL 50 - H VAL 81 far 0 99 0 - 7.7-8.5 HD3 PRO 43 - H VAL 81 far 0 99 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 7138 from nnoeabs.peaks (7.69, 8.38, 118.75 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H VAL 81 OK 100 100 100 100 2.2-2.7 7131=100, 7132/7158=48...(16) Violated in 0 structures by 0.00 A. Peak 7139 from nnoeabs.peaks (4.09, 8.38, 118.75 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + H VAL 81 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 76 - H VAL 81 far 0 87 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 7140 from nnoeabs.peaks (2.05, 8.38, 118.75 ppm; 3.93 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + H VAL 81 OK 100 100 100 100 2.4-4.2 1.8/2657=86, 2645=69...(12) HG3 GLU 56 + H VAL 81 OK 77 99 85 92 4.2-6.0 9012/2737=37...(14) HG LEU 41 - H VAL 81 far 0 99 0 - 10.0-11.3 Violated in 2 structures by 0.00 A. Peak 7141 from nnoeabs.peaks (1.94, 8.38, 118.75 ppm; 3.09 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + H VAL 81 OK 97 100 100 97 2.5-3.6 2657=71, 2647/7131=35...(17) HB VAL 81 + H VAL 81 OK 96 97 100 99 2.5-2.7 2731=78, 2.1/2743=59...(18) QE MET 82 - H VAL 81 far 4 81 5 - 4.3-6.6 HB2 GLU 56 - H VAL 81 far 0 76 0 - 5.2-5.8 QE MET 59 - H VAL 81 far 0 99 0 - 7.1-11.7 HB2 GLU 75 - H VAL 81 far 0 63 0 - 8.9-10.1 HG2 GLU 75 - H VAL 81 far 0 83 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 7142 from nnoeabs.peaks (1.40, 8.38, 118.75 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + H VAL 81 OK 100 100 100 100 3.0-4.3 3.0/2657=90, 2627/3.6=80...(16) QB ALA 48 - H VAL 81 far 0 89 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 7143 from nnoeabs.peaks (1.45, 8.38, 118.75 ppm; 4.78 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 80 + H VAL 81 OK 100 100 100 100 3.9-4.9 3.0/2657=88, 1.8/7142=76...(14) QB ALA 79 + H VAL 81 OK 86 87 100 99 4.4-4.9 3.6/7131=80, 2.9/7113=64...(11) HG3 LYS 84 - H VAL 81 lone 4 85 30 17 4.9-10.5 8935/8885=9, ~7484=2...(5) HG2 LYS 84 - H VAL 81 lone 3 85 25 16 5.5-10.5 8935/8885=9, ~7484=2...(4) QB ALA 45 - H VAL 81 far 0 96 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 7145 from nnoeabs.peaks (1.70, 8.38, 118.75 ppm; 6.11 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 80 + H VAL 81 OK 100 100 100 100 3.5-5.6 3.5/2657=98, 3.5/2645=90...(12) HB2 MET 42 - H VAL 81 far 9 93 10 - 6.5-10.1 HB2 MET 76 - H VAL 81 far 0 89 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 7148 from nnoeabs.peaks (3.73, 8.38, 118.75 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 81 + H VAL 81 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 75 - H VAL 81 far 0 99 0 - 7.7-8.1 HA ALA 57 - H VAL 81 far 0 71 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 7149 from nnoeabs.peaks (1.93, 8.38, 118.75 ppm; 2.99 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 81 + H VAL 81 OK 99 100 100 99 2.5-2.7 2731=73, 2.1/2743=55...(17) HB3 LYS 80 + H VAL 81 OK 92 97 100 95 2.5-3.6 2657=62, 2647/7131=31...(17) QE MET 82 - H VAL 81 far 5 97 5 - 4.3-6.6 HB2 GLU 56 - H VAL 81 far 0 96 0 - 5.2-5.8 QE MET 42 - H VAL 81 far 0 73 0 - 5.5-7.8 QE MET 59 - H VAL 81 far 0 100 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 7150 from nnoeabs.peaks (0.96, 8.38, 118.75 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 81 + H VAL 81 OK 100 100 100 100 3.8-3.8 2.1/2743=67, 2.1/2731=64...(22) QG2 VAL 81 + H VAL 81 OK 78 78 100 100 2.0-2.4 2743=78, 2.1/2731=64...(22) QG1 VAL 69 - H VAL 81 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 7151 from nnoeabs.peaks (0.94, 8.38, 118.75 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 81 + H VAL 81 OK 100 100 100 100 2.0-2.4 2743=88, 2.1/2731=57...(22) QG1 VAL 81 + H VAL 81 OK 77 78 100 99 3.8-3.8 2.1/2743=60, 2.1/2731=57...(22) QG1 VAL 69 - H VAL 81 far 0 92 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 7152 from nnoeabs.peaks (8.34, 8.38, 118.75 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H MET 82 + H VAL 81 OK 100 100 100 100 2.5-2.7 7158=100, 2736/2731=36...(12) H ALA 57 - H VAL 81 far 0 76 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 7153 from nnoeabs.peaks (8.34, 8.34, 114.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 82 + H MET 82 OK 100 100 - 100 Peak 7154 from nnoeabs.peaks (3.42, 8.34, 114.84 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 78 + H MET 82 OK 99 100 100 99 3.0-4.0 2590/7158=74...(13) HD3 PRO 43 - H MET 82 far 0 99 0 - 6.3-9.4 HA VAL 50 - H MET 82 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 7155 from nnoeabs.peaks (4.03, 8.34, 114.84 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 79 + H MET 82 OK 100 100 100 100 3.4-4.4 2615=100, 3.6/7132=65...(10) HA PHE 74 - H MET 82 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (7.69, 8.34, 114.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H MET 82 OK 100 100 100 100 3.6-4.4 7132=100, 7131/7158=99...(11) Violated in 0 structures by 0.00 A. Peak 7158 from nnoeabs.peaks (8.38, 8.34, 114.84 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.89: * H VAL 81 + H MET 82 OK 89 100 100 89 2.5-2.7 7152=57, 2731/2736=24...(10) H ALA 57 - H MET 82 far 0 83 0 - 8.8-9.8 Violated in 15 structures by 0.03 A. Peak 7159 from nnoeabs.peaks (3.73, 8.34, 114.84 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 81 + H MET 82 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 75 - H MET 82 far 0 99 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 7160 from nnoeabs.peaks (1.93, 8.34, 114.84 ppm; 3.47 A): 3 out of 7 assignments used, quality = 1.00: * HB VAL 81 + H MET 82 OK 99 100 100 99 2.1-3.0 2736=79, 2731/7158=62...(14) QE MET 82 + H MET 82 OK 96 97 100 98 3.0-4.5 2764/7164=53...(10) HB3 LYS 80 + H MET 82 OK 33 97 40 85 4.8-5.7 2657/7158=57...(8) QE MET 42 - H MET 82 far 4 73 5 - 4.6-7.3 HG3 PRO 43 - H MET 82 far 0 78 0 - 7.7-10.9 HB2 GLU 56 - H MET 82 far 0 96 0 - 7.7-8.4 QE MET 59 - H MET 82 far 0 100 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 7161 from nnoeabs.peaks (0.96, 8.34, 114.84 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 81 + H MET 82 OK 100 100 100 100 3.0-3.7 4.1=77, 2.1/2736=70...(20) QG2 VAL 81 + H MET 82 OK 78 78 100 100 3.5-3.9 4.1=77, 2.1/2736=70...(14) Violated in 0 structures by 0.00 A. Peak 7162 from nnoeabs.peaks (0.94, 8.34, 114.84 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 81 + H MET 82 OK 100 100 100 100 3.5-3.9 2743/7158=68, 4.1=68...(17) QG1 VAL 81 + H MET 82 OK 78 78 100 100 3.0-3.7 4.1=68, 2.1/2736=64...(19) Violated in 0 structures by 0.00 A. Peak 7163 from nnoeabs.peaks (4.58, 8.34, 114.84 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + H MET 82 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7164 from nnoeabs.peaks (2.09, 8.34, 114.84 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.97: * HB2 MET 82 + H MET 82 OK 97 100 100 97 2.4-3.6 4.0=60, 2.9/7166=52...(11) HB2 LEU 41 - H MET 82 far 0 78 0 - 6.8-8.4 HG2 PRO 43 - H MET 82 far 0 65 0 - 8.0-10.3 HB3 GLU 75 - H MET 82 far 0 76 0 - 9.5-11.1 HB3 PRO 43 - H MET 82 far 0 93 0 - 9.9-12.1 Violated in 11 structures by 0.07 A. Peak 7165 from nnoeabs.peaks (2.12, 8.34, 114.84 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: * HB3 MET 82 + H MET 82 OK 97 100 100 97 2.2-3.7 4.0=60, 2.9/7166=52...(10) HB2 GLN 83 - H MET 82 poor 14 73 45 44 4.0-6.5 4.0/7171=38, 2617/2615=4 HB3 GLN 83 - H MET 82 far 0 76 0 - 5.0-6.5 HB2 LEU 41 - H MET 82 far 0 97 0 - 6.8-8.4 HB3 GLU 75 - H MET 82 far 0 97 0 - 9.5-11.1 Violated in 9 structures by 0.11 A. Peak 7166 from nnoeabs.peaks (2.48, 8.34, 114.84 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: * HG2 MET 82 + H MET 82 OK 99 100 100 99 2.2-3.5 2775=69, 1.8/7167=58...(16) HB2 GLU 49 - H MET 82 far 0 100 0 - 5.1-8.5 HB VAL 53 - H MET 82 far 0 92 0 - 7.1-8.7 Violated in 1 structures by 0.00 A. Peak 7167 from nnoeabs.peaks (2.71, 8.34, 114.84 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 82 + H MET 82 OK 100 100 100 100 2.8-4.0 1.8/7166=87, 2783=83...(13) HB3 ASP 85 - H MET 82 far 0 100 0 - 6.7-12.5 Violated in 0 structures by 0.00 A. Peak 7168 from nnoeabs.peaks (1.92, 8.34, 114.84 ppm; 3.47 A): 3 out of 6 assignments used, quality = 1.00: * QE MET 82 + H MET 82 OK 98 100 100 98 3.0-4.5 2764/7164=55...(10) HB VAL 81 + H MET 82 OK 97 97 100 99 2.1-3.0 2736=77, 2731/7158=61...(14) HB3 LYS 80 + H MET 82 OK 26 81 40 81 4.8-5.7 2657/7158=48...(8) QE MET 42 - H MET 82 far 5 93 5 - 4.6-7.3 HB2 GLU 56 - H MET 82 far 0 100 0 - 7.7-8.4 QE MET 59 - H MET 82 far 0 95 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 7169 from nnoeabs.peaks (7.50, 8.34, 114.84 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 83 + H MET 82 OK 100 100 100 100 2.1-2.7 7171=100, 7173/7164=45...(15) H LEU 41 - H MET 82 far 0 76 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 7170 from nnoeabs.peaks (7.50, 7.50, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 83 + H GLN 83 OK 100 100 - 100 Peak 7171 from nnoeabs.peaks (8.34, 7.50, 119.07 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * H MET 82 + H GLN 83 OK 99 100 100 99 2.1-2.7 7169=90, 7164/7173=42...(15) Violated in 0 structures by 0.00 A. Peak 7172 from nnoeabs.peaks (4.58, 7.50, 119.07 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + H GLN 83 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7173 from nnoeabs.peaks (2.09, 7.50, 119.07 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.92: * HB2 MET 82 + H GLN 83 OK 92 100 100 92 2.8-3.8 7164/7171=55, 4.7=48...(9) HG2 PRO 43 - H GLN 83 far 0 65 0 - 8.1-11.3 HB2 LEU 41 - H GLN 83 far 0 78 0 - 8.3-9.9 HB3 PRO 43 - H GLN 83 far 0 93 0 - 9.8-13.4 Violated in 5 structures by 0.01 A. Peak 7174 from nnoeabs.peaks (2.12, 7.50, 119.07 ppm; 3.11 A): 3 out of 4 assignments used, quality = 0.98: * HB3 MET 82 + H GLN 83 OK 76 100 100 76 2.8-4.4 7165/7171=35, 4.7=30...(10) HB3 GLN 83 + H GLN 83 OK 70 76 100 93 2.7-4.1 4.0=45, 1.8/2817=30...(13) HB2 GLN 83 + H GLN 83 OK 68 73 100 93 2.1-3.9 4.0=45, 1.8/2808=29...(15) HB2 LEU 41 - H GLN 83 far 0 97 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 7175 from nnoeabs.peaks (2.48, 7.50, 119.07 ppm; 5.72 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 82 + H GLN 83 OK 100 100 100 100 4.3-5.4 2.9/7173=98...(8) HB2 GLU 49 - H GLN 83 far 10 100 10 - 7.1-10.2 HB VAL 53 - H GLN 83 far 0 92 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 7177 from nnoeabs.peaks (1.92, 7.50, 119.07 ppm; 4.62 A): 3 out of 6 assignments used, quality = 1.00: * QE MET 82 + H GLN 83 OK 100 100 100 100 4.2-5.1 2764/7173=81...(8) HB VAL 81 + H GLN 83 OK 96 97 100 99 4.4-5.1 2736/7171=72...(9) HB3 LYS 80 + H GLN 83 OK 73 81 100 90 5.2-5.8 3.0/8927=66, 4.7/8885=41...(8) QE MET 42 - H GLN 83 far 0 93 0 - 6.7-9.2 HB2 GLU 56 - H GLN 83 far 0 100 0 - 8.9-9.4 QE MET 59 - H GLN 83 far 0 95 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 7178 from nnoeabs.peaks (4.25, 7.50, 119.07 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 83 + H GLN 83 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 41 - H GLN 83 far 0 87 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (2.15, 7.50, 119.07 ppm; 2.91 A): 3 out of 3 assignments used, quality = 0.99: * HB2 GLN 83 + H GLN 83 OK 90 100 100 90 2.1-3.9 4.0=37, 1.8/2808=25...(15) HB3 GLN 83 + H GLN 83 OK 89 100 100 89 2.7-4.1 4.0=37, 1.8/2817=25...(13) HB3 MET 82 + H GLN 83 OK 47 73 100 65 2.8-4.4 4.0/7171=28, 4.7=24...(9) Violated in 2 structures by 0.01 A. Peak 7180 from nnoeabs.peaks (2.15, 7.50, 119.07 ppm; 2.91 A): 3 out of 3 assignments used, quality = 0.99: HB2 GLN 83 + H GLN 83 OK 90 100 100 90 2.1-3.9 4.0=37, 1.8/2808=25...(15) * HB3 GLN 83 + H GLN 83 OK 89 100 100 89 2.7-4.1 4.0=37, 1.8/2817=25...(13) HB3 MET 82 + H GLN 83 OK 49 76 100 65 2.8-4.4 4.0/7171=28, 4.7=24...(9) Violated in 2 structures by 0.01 A. Peak 7181 from nnoeabs.peaks (2.38, 7.50, 119.07 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + H GLN 83 OK 96 100 100 96 2.8-4.8 2835=40, 1.8/2826=33...(14) * HG2 GLN 83 + H GLN 83 OK 96 100 100 96 2.1-4.7 2826=40, 1.8/2835=33...(14) Violated in 6 structures by 0.02 A. Peak 7182 from nnoeabs.peaks (2.38, 7.50, 119.07 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + H GLN 83 OK 96 100 100 96 2.8-4.8 2835=40, 1.8/2826=33...(14) HG2 GLN 83 + H GLN 83 OK 96 100 100 96 2.1-4.7 2826=40, 1.8/2835=33...(14) Violated in 6 structures by 0.02 A. Peak 7185 from nnoeabs.peaks (8.20, 7.50, 119.07 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 84 + H GLN 83 OK 99 100 100 99 2.4-3.9 7203=84, 7204/3.0=70...(12) H VAL 53 - H GLN 83 far 0 63 0 - 9.3-10.4 Violated in 3 structures by 0.01 A. Peak 7186 from nnoeabs.peaks (6.81, 6.81, 112.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 83 + HE21 GLN 83 OK 100 100 - 100 HD21 ASN 28 + HD21 ASN 28 OK 31 31 - 100 Peak 7191 from nnoeabs.peaks (2.38, 6.81, 112.35 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 83 + HE21 GLN 83 OK 100 100 100 100 2.1-3.6 3.5=100 HG3 GLN 83 + HE21 GLN 83 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 7192 from nnoeabs.peaks (2.38, 6.81, 112.35 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + HE21 GLN 83 OK 100 100 100 100 2.1-3.9 3.5=100 HG2 GLN 83 + HE21 GLN 83 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 7193 from nnoeabs.peaks (7.60, 6.81, 112.35 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 83 + HE21 GLN 83 OK 100 100 100 100 1.7-1.7 1.7=100 H MET 27 - HD21 ASN 28 far 0 36 0 - 6.8-9.9 H MET 59 - HD21 ASN 28 far 0 53 0 - 7.7-14.4 Violated in 0 structures by 0.00 A. Peak 7194 from nnoeabs.peaks (7.60, 7.60, 112.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 83 + HE22 GLN 83 OK 100 100 - 100 Peak 7199 from nnoeabs.peaks (2.38, 7.60, 112.35 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 83 + HE22 GLN 83 OK 100 100 100 100 2.1-4.1 3.5=100 HG3 GLN 83 + HE22 GLN 83 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7200 from nnoeabs.peaks (2.38, 7.60, 112.35 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 83 + HE22 GLN 83 OK 100 100 100 100 2.1-4.1 3.5=100 * HG3 GLN 83 + HE22 GLN 83 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7201 from nnoeabs.peaks (6.81, 7.60, 112.35 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 83 + HE22 GLN 83 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7202 from nnoeabs.peaks (8.20, 8.20, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 84 + H LYS 84 OK 100 100 - 100 Peak 7203 from nnoeabs.peaks (7.50, 8.20, 122.12 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 83 + H LYS 84 OK 100 100 100 100 2.4-3.9 7185=100, 3.0/7204=76...(12) H LEU 41 - H LYS 84 far 0 76 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 7204 from nnoeabs.peaks (4.25, 8.20, 122.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.99: * HA GLN 83 + H LYS 84 OK 99 100 100 99 2.1-3.3 2807=96, 3.0/7185=40...(8) HA LEU 41 - H LYS 84 far 0 87 0 - 7.4-14.3 Violated in 1 structures by 0.01 A. Peak 7205 from nnoeabs.peaks (2.15, 8.20, 122.12 ppm; 4.23 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 83 + H LYS 84 OK 100 100 100 100 3.7-4.6 4.1=100 HB3 GLN 83 + H LYS 84 OK 100 100 100 100 3.7-4.6 4.1=100 HB3 MET 82 + H LYS 84 OK 22 73 65 47 3.1-6.8 4.7/7185=46 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (2.15, 8.20, 122.12 ppm; 4.23 A): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 83 + H LYS 84 OK 100 100 100 100 3.7-4.6 4.1=100 HB2 GLN 83 + H LYS 84 OK 100 100 100 100 3.7-4.6 4.1=100 HB3 MET 82 + H LYS 84 OK 23 76 65 47 3.1-6.8 4.7/7185=46 Violated in 0 structures by 0.00 A. Peak 7207 from nnoeabs.peaks (2.38, 8.20, 122.12 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + H LYS 84 OK 99 100 100 99 3.4-6.0 4.2/7204=81, 5.0/7185=61...(6) * HG2 GLN 83 + H LYS 84 OK 99 100 100 99 4.0-5.4 4.2/7204=81, 5.0/7185=61...(6) Violated in 0 structures by 0.00 A. Peak 7208 from nnoeabs.peaks (2.38, 8.20, 122.12 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + H LYS 84 OK 99 100 100 99 3.4-6.0 4.2/7204=81, 5.0/7185=61...(6) HG2 GLN 83 + H LYS 84 OK 99 100 100 99 4.0-5.4 4.2/7204=81, 5.0/7185=61...(6) Violated in 0 structures by 0.00 A. Peak 7211 from nnoeabs.peaks (4.35, 8.20, 122.12 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 84 + H LYS 84 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7212 from nnoeabs.peaks (1.77, 8.20, 122.12 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.96: * HB2 LYS 84 + H LYS 84 OK 96 100 100 96 2.2-3.7 4.0=72, 1.8/2866=39...(10) QE MET 76 - H LYS 84 far 0 95 0 - 7.2-11.6 HB3 GLU 49 - H LYS 84 far 0 99 0 - 7.6-10.9 Violated in 4 structures by 0.01 A. Peak 7213 from nnoeabs.peaks (1.87, 8.20, 122.12 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 84 + H LYS 84 OK 100 100 100 100 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 7214 from nnoeabs.peaks (1.43, 8.20, 122.12 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 84 + H LYS 84 OK 99 100 100 99 1.9-4.8 2.9/7212=64, 4.9=49...(18) HG3 LYS 84 + H LYS 84 OK 99 100 100 99 2.1-4.5 2.9/7212=64, 4.9=49...(18) HG3 LYS 80 - H LYS 84 far 0 85 0 - 5.5-9.4 Violated in 6 structures by 0.03 A. Peak 7215 from nnoeabs.peaks (1.43, 8.20, 122.12 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 84 + H LYS 84 OK 99 100 100 99 1.9-4.8 2.9/7212=64, 4.9=49...(18) * HG3 LYS 84 + H LYS 84 OK 99 100 100 99 2.1-4.5 2.9/7212=64, 4.9=49...(18) HG3 LYS 80 - H LYS 84 far 0 85 0 - 5.5-9.4 Violated in 6 structures by 0.03 A. Peak 7220 from nnoeabs.peaks (8.45, 8.20, 122.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 85 + H LYS 84 OK 100 100 100 100 2.1-4.5 7223/3.0=88, 4.6=87...(10) Violated in 10 structures by 0.01 A. Peak 7221 from nnoeabs.peaks (8.45, 8.45, 121.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 85 + H ASP 85 OK 100 100 - 100 H GLU 56 + H GLU 56 OK 37 37 - 100 Peak 7222 from nnoeabs.peaks (8.20, 8.45, 121.76 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 84 + H ASP 85 OK 100 100 100 100 2.1-4.5 7220=93, 3.0/7223=86...(10) H VAL 53 + H GLU 56 OK 29 34 100 87 4.5-5.1 3.0/1772=39, 6692/4.6=22...(14) H GLY 52 - H GLU 56 far 3 65 5 - 5.8-6.6 H LEU 20 - H GLU 56 far 0 55 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 7223 from nnoeabs.peaks (4.35, 8.45, 121.76 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.93: * HA LYS 84 + H ASP 85 OK 93 100 100 93 2.1-3.2 2854=64, 3.0/7225=34...(9) HB2 SER 24 - H GLU 56 far 0 65 0 - 9.2-11.7 Violated in 4 structures by 0.02 A. Peak 7224 from nnoeabs.peaks (1.77, 8.45, 121.76 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 84 + H ASP 85 OK 100 100 100 100 2.1-4.6 4.6=93, 1.8/7225=92...(9) QE MET 76 - H ASP 85 far 0 95 0 - 6.8-13.8 QE MET 76 - H GLU 56 far 0 57 0 - 8.3-10.1 HB2 LYS 84 - H GLU 56 far 0 65 0 - 8.7-16.1 HB3 GLU 49 - H GLU 56 far 0 63 0 - 9.1-11.0 HB3 GLU 49 - H ASP 85 far 0 99 0 - 9.7-14.5 Violated in 5 structures by 0.01 A. Peak 7225 from nnoeabs.peaks (1.87, 8.45, 121.76 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LYS 84 + H ASP 85 OK 99 100 100 99 2.1-4.2 3.0/7223=73, 4.6=57...(9) HB2 MET 59 - H GLU 56 far 0 34 0 - 5.5-6.9 HB3 LYS 84 - H GLU 56 far 0 65 0 - 9.3-16.6 Violated in 15 structures by 0.08 A. Peak 7226 from nnoeabs.peaks (1.43, 8.45, 121.76 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 84 + H ASP 85 OK 100 100 100 100 2.1-5.9 2.9/7225=82, 4.0/7223=79...(8) * HG2 LYS 84 + H ASP 85 OK 100 100 100 100 3.3-5.4 2.9/7225=82, 4.0/7223=79...(8) HG3 LYS 80 - H ASP 85 lone 1 85 25 3 4.1-12.3 HG3 LYS 80 - H GLU 56 far 0 49 0 - 6.8-9.3 HG3 LYS 84 - H GLU 56 far 0 65 0 - 8.7-17.6 HG2 LYS 84 - H GLU 56 far 0 65 0 - 9.4-17.2 Violated in 1 structures by 0.00 A. Peak 7227 from nnoeabs.peaks (1.43, 8.45, 121.76 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 84 + H ASP 85 OK 100 100 100 100 2.1-5.9 2.9/7225=82, 4.0/7223=79...(8) HG2 LYS 84 + H ASP 85 OK 100 100 100 100 3.3-5.4 2.9/7225=82, 4.0/7223=79...(8) HG3 LYS 80 - H ASP 85 lone 1 85 25 3 4.1-12.3 HG3 LYS 80 - H GLU 56 far 0 49 0 - 6.8-9.3 HG3 LYS 84 - H GLU 56 far 0 65 0 - 8.7-17.6 HG2 LYS 84 - H GLU 56 far 0 65 0 - 9.4-17.2 Violated in 1 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (1.66, 8.45, 121.76 ppm; 6.15 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 84 + H ASP 85 OK 100 100 100 100 2.0-6.9 3.7/7225=95, 3.7/7224=88...(6) HD3 LYS 84 + H ASP 85 OK 100 100 100 100 2.0-7.0 3.7/7225=95, 3.7/7224=88...(6) QB ALA 77 + H GLU 56 OK 64 64 100 100 3.3-3.7 8312/3.0=98, 8318/3.9=80...(16) HB2 LYS 51 - H GLU 56 poor 7 34 20 - 7.3-9.4 HD3 LYS 84 - H GLU 56 far 0 65 0 - 9.0-18.7 QB ALA 77 - H ASP 85 far 0 100 0 - 9.1-12.9 HD2 LYS 26 - H GLU 56 far 0 64 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 7229 from nnoeabs.peaks (1.66, 8.45, 121.76 ppm; 6.15 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 84 + H ASP 85 OK 100 100 100 100 2.0-7.0 3.7/7225=95, 3.7/7224=88...(6) HD2 LYS 84 + H ASP 85 OK 100 100 100 100 2.0-6.9 3.7/7225=95, 3.7/7224=88...(6) QB ALA 77 + H GLU 56 OK 64 64 100 100 3.3-3.7 8312/3.0=98, 8318/3.9=80...(16) HB2 LYS 51 - H GLU 56 poor 7 35 20 - 7.3-9.4 HD3 LYS 84 - H GLU 56 far 0 65 0 - 9.0-18.7 QB ALA 77 - H ASP 85 far 0 100 0 - 9.1-12.9 HD2 LYS 26 - H GLU 56 far 0 64 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 7232 from nnoeabs.peaks (4.66, 8.45, 121.76 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 85 + H ASP 85 OK 100 100 100 100 2.8-2.9 3.0=100 HA HIS 3 - H GLU 56 far 0 52 0 - 9.2-34.7 Violated in 0 structures by 0.00 A. Peak 7233 from nnoeabs.peaks (2.61, 8.45, 121.76 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.86: * HB2 ASP 85 + H ASP 85 OK 77 100 100 77 2.4-3.6 4.0=66, 4.4/7237=30 HG3 MET 59 + H GLU 56 OK 41 56 80 92 4.4-6.6 8388/3.0=34, ~8991=27...(13) Violated in 0 structures by 0.00 A. Peak 7234 from nnoeabs.peaks (2.72, 8.45, 121.76 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 85 + H ASP 85 OK 100 100 100 100 2.5-4.0 4.0=100 HE2 LYS 51 - H GLU 56 far 0 58 0 - 6.2-12.2 HG3 MET 82 - H ASP 85 far 0 100 0 - 6.9-12.4 HE3 LYS 51 - H GLU 56 far 0 59 0 - 7.2-12.8 Violated in 1 structures by 0.00 A. Peak 7235 from nnoeabs.peaks (7.86, 8.45, 121.76 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H SER 86 + H ASP 85 OK 100 100 100 100 1.9-4.1 7237=100, 7238/3.0=62...(5) H GLU 49 - H ASP 85 far 0 60 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 7236 from nnoeabs.peaks (7.86, 7.86, 120.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 86 + H SER 86 OK 100 100 - 100 Peak 7237 from nnoeabs.peaks (8.45, 7.86, 120.95 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.95: * H ASP 85 + H SER 86 OK 95 100 100 95 1.9-4.1 7235=83, 3.0/7238=57...(5) H ASP 85 - H GLU 49 far 0 38 0 - 9.8-16.7 Violated in 1 structures by 0.00 A. Peak 7238 from nnoeabs.peaks (4.66, 7.86, 120.95 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.96: * HA ASP 85 + H SER 86 OK 95 100 100 95 2.1-3.6 3.6=91, 3.0/7237=44 HA SER 46 + H GLU 49 OK 24 37 100 64 4.6-4.8 3.0/8082=28, 8109/4.6=27...(4) HA ASP 85 - H GLU 49 far 0 38 0 - 7.8-18.8 HA HIS 3 - H GLU 49 far 0 29 0 - 8.8-34.4 Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (2.72, 7.86, 120.95 ppm; 4.69 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 85 + H SER 86 OK 100 100 100 100 2.0-4.6 4.4=100 HE3 LYS 51 - H GLU 49 poor 8 34 25 - 5.3-9.7 HE2 LYS 51 - H GLU 49 poor 7 33 20 - 4.7-9.8 HB3 ASP 85 - H GLU 49 far 0 38 0 - 6.6-19.7 HG3 MET 82 - H SER 86 far 0 100 0 - 7.1-14.1 HG3 MET 82 - H GLU 49 far 0 37 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (4.21, 7.86, 120.95 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 86 + H SER 86 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 41 - H SER 86 far 4 76 5 - 5.0-18.7 HA SER 86 - H GLU 49 far 0 38 0 - 8.6-20.2 HA ALA 77 - H SER 86 far 0 99 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 7242 from nnoeabs.peaks (3.82, 7.86, 120.95 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.99: * HB2 SER 86 + H SER 86 OK 90 100 100 90 2.2-3.8 4.0=90, 6731/4.6=2 HB3 SER 86 + H SER 86 OK 90 100 100 90 2.1-4.0 4.0=90 HA3 GLY 52 - H GLU 49 far 0 32 0 - 6.4-8.1 HB3 SER 86 - H GLU 49 far 0 38 0 - 6.6-21.2 HB2 SER 86 - H GLU 49 far 0 38 0 - 7.4-21.0 HA3 GLY 52 - H SER 86 far 0 93 0 - 8.7-21.7 Violated in 0 structures by 0.00 A. Peak 7243 from nnoeabs.peaks (3.82, 7.86, 120.95 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.99: HB2 SER 86 + H SER 86 OK 90 100 100 90 2.2-3.8 4.0=90, 6731/4.6=2 * HB3 SER 86 + H SER 86 OK 90 100 100 90 2.1-4.0 4.0=90 HA3 GLY 52 - H GLU 49 far 0 31 0 - 6.4-8.1 HB3 SER 86 - H GLU 49 far 0 38 0 - 6.6-21.2 HB2 SER 86 - H GLU 49 far 0 38 0 - 7.4-21.0 HA3 GLY 52 - H SER 86 far 0 92 0 - 8.7-21.7 Violated in 0 structures by 0.00 A. Peak 7251 from nnoeabs.peaks (1.51, 8.55, 121.77 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 15 + H ASN 12 OK 98 100 100 98 1.9-3.8 7270=72, 81/3.0=44...(9) HG LEU 17 - H ASN 12 far 0 90 0 - 9.8-11.4 Violated in 4 structures by 0.04 A. Peak 7255 from nnoeabs.peaks (2.00, 6.80, 110.69 ppm; 5.49 A): 2 out of 4 assignments used, quality = 0.48: HB3 GLU 14 + HD21 ASN 12 OK 30 99 65 47 3.7-9.6 7256/1.7=27, ~7256=11...(4) HB2 GLU 13 + HD21 ASN 12 OK 25 81 55 57 3.3-9.0 7252/4.4=29, 7256/1.7=18...(4) HB2 GLU 14 - HD21 ASN 12 poor 20 98 20 - 4.9-11.0 HG12 ILE 19 - HD21 ASN 12 far 0 87 0 - 9.1-13.5 Violated in 11 structures by 0.56 A. Peak 7256 from nnoeabs.peaks (2.00, 7.61, 110.69 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.85: HB3 GLU 14 + HD22 ASN 12 OK 62 100 90 69 4.5-9.5 7255/1.7=53...(4) HB2 GLU 13 + HD22 ASN 12 OK 42 68 85 72 3.8-9.1 7255/1.7=44, 7252/4.4=31...(4) HB2 GLU 14 + HD22 ASN 12 OK 29 93 50 63 5.3-10.6 ~7255=46, 7275/7257=20...(4) HG12 ILE 19 - HD22 ASN 12 far 0 76 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (1.50, 7.61, 110.69 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 15 + HD22 ASN 12 OK 95 97 100 97 2.7-7.0 81/4.4=88, 7270/5.7=76...(4) Violated in 3 structures by 0.04 A. Peak 7259 from nnoeabs.peaks (8.14, 8.55, 121.77 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: H ALA 15 + H ASN 12 OK 97 97 100 100 3.1-4.4 2.9/7251=94, 80/3.0=62...(6) Violated in 0 structures by 0.00 A. Peak 7278 from nnoeabs.peaks (2.21, 8.13, 122.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.87: HB2 ARG 16 + H ALA 15 OK 87 93 100 94 4.5-5.2 4.1/6079=78, 4.3/6101=71 HB2 GLU 40 - H ALA 15 far 0 99 0 - 9.1-12.5 HG2 GLU 40 - H ALA 15 far 0 99 0 - 9.4-12.9 HB VAL 50 - H ALA 15 far 0 96 0 - 9.8-11.5 Violated in 1 structures by 0.01 A. Peak 7289 from nnoeabs.peaks (1.99, 8.73, 118.02 ppm; 4.97 A): 6 out of 8 assignments used, quality = 1.00: HG12 ILE 19 + H ARG 16 OK 99 100 100 99 4.6-5.8 ~8719=56, ~7394=42...(17) HB2 GLU 14 + H ARG 16 OK 98 100 100 98 5.3-6.1 3.0/6085=76, 4.7/6079=67...(8) HB ILE 19 + H ARG 16 OK 98 99 100 99 5.5-6.5 334/3.0=44, ~8719=42...(19) HB2 GLU 13 + H ARG 16 OK 91 99 100 93 5.1-5.9 3.0/6083=67, 4.4/6066=48...(6) HB3 GLU 14 + H ARG 16 OK 83 85 100 98 4.9-6.1 3.0/6085=76, 4.7/6079=67...(8) HG2 GLU 13 + H ARG 16 OK 65 85 95 81 5.3-6.6 4.1/6083=55, 126/6066=31...(5) HB2 LEU 20 - H ARG 16 far 0 98 0 - 7.8-10.2 HB2 LYS 21 - H ARG 16 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (1.90, 8.73, 118.02 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.69: HB3 PRO 11 + H ARG 16 OK 69 97 80 89 2.8-6.8 8565/3.6=71, 1.8/6090=29...(7) QE MET 42 - H ARG 16 far 5 99 5 - 6.0-8.8 Violated in 11 structures by 0.58 A. Peak 7305 from nnoeabs.peaks (7.23, 7.23, 80.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 16 + HE ARG 16 OK 100 100 - 100 Peak 7307 from nnoeabs.peaks (3.67, 7.23, 80.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HE ARG 16 OK 100 100 100 100 2.3-2.9 2.9=100 HA2 GLY 47 - HE ARG 16 poor 16 65 25 - 4.1-10.2 Violated in 0 structures by 0.00 A. Peak 7308 from nnoeabs.peaks (2.96, 7.23, 80.31 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 16 + HE ARG 16 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7309 from nnoeabs.peaks (2.23, 7.23, 80.31 ppm; 5.20 A): 2 out of 7 assignments used, quality = 1.00: HB2 ARG 16 + HE ARG 16 OK 100 100 100 100 1.9-4.8 4.8=100 HB VAL 50 + HE ARG 16 OK 29 100 30 96 4.7-9.8 ~8155=58, ~7303=57...(8) HB2 PRO 11 - HE ARG 16 poor 12 76 40 41 3.8-13.2 208/4.8=13, ~7288=11...(5) HG2 GLU 40 - HE ARG 16 poor 8 81 25 41 5.4-11.1 7954/7922=39, 244/2.9=2 HB2 GLU 40 - HE ARG 16 lone 4 81 25 19 5.7-11.6 7937/7922=16, 244/2.9=1, ~244=1 HG2 GLU 49 - HE ARG 16 far 0 68 0 - 7.9-13.4 HB VAL 78 - HE ARG 16 far 0 100 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 7310 from nnoeabs.peaks (2.14, 7.23, 80.31 ppm; 5.81 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 16 + HE ARG 16 OK 100 100 100 100 2.2-4.0 3.9=100 HB3 LEU 17 + HE ARG 16 OK 26 60 65 68 5.2-8.0 8966/7922=46, ~234=19...(4) HB2 LEU 41 - HE ARG 16 far 7 65 10 - 6.4-12.4 HB3 MET 82 - HE ARG 16 far 0 90 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 7311 from nnoeabs.peaks (1.72, 7.23, 80.31 ppm; 5.56 A): 1 out of 2 assignments used, quality = 0.85: HB2 MET 42 + HE ARG 16 OK 85 100 85 100 2.7-10.3 8036/2.9=82, 1.8/7991=71...(10) HB3 LEU 41 - HE ARG 16 far 0 73 0 - 7.3-13.9 Violated in 7 structures by 0.65 A. Peak 7312 from nnoeabs.peaks (1.45, 7.23, 80.31 ppm; 4.46 A): 3 out of 3 assignments used, quality = 1.00: QB ALA 39 + HE ARG 16 OK 98 98 100 100 2.2-5.8 7922=96, 2.1/7918=61...(13) HB3 ARG 16 + HE ARG 16 OK 85 100 100 85 2.0-4.6 4.8=80, 6091/7.5=13...(4) QB ALA 45 + HE ARG 16 OK 56 93 65 93 3.1-7.9 8064/2.9=52, 8068/3.9=46...(7) Violated in 0 structures by 0.00 A. Peak 7317 from nnoeabs.peaks (1.99, 8.05, 120.16 ppm; 4.48 A): 6 out of 8 assignments used, quality = 1.00: HB2 GLU 14 + H LEU 17 OK 95 100 100 95 4.9-5.6 3.0/6100=76, 4.7/6101=52...(10) HB ILE 19 + H LEU 17 OK 92 98 100 94 5.2-5.6 335/6139=37, 260/3.0=37...(17) HG12 ILE 19 + H LEU 17 OK 91 99 100 93 4.5-5.7 351/6139=37, 2490/3.6=29...(17) HB3 GLU 14 + H LEU 17 OK 85 90 100 94 5.3-5.9 3.0/6100=76, 4.7/6101=52...(8) HB2 GLU 13 + H LEU 17 OK 49 97 65 79 5.0-7.1 3.0/6099=39...(8) HG2 GLU 13 + H LEU 17 OK 21 78 40 66 4.8-7.6 4.1/6099=34...(5) HB2 LEU 20 - H LEU 17 far 10 99 10 - 5.7-8.0 HB2 LYS 21 - H LEU 17 far 0 98 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (1.99, 8.07, 119.38 ppm; 4.39 A): 6 out of 12 assignments used, quality = 1.00: HG12 ILE 19 + H ASP 18 OK 94 98 100 96 4.1-4.9 351/6134=64, 144=25...(18) HB ILE 19 + H ASP 18 OK 93 97 100 96 4.9-5.3 335/6134=65, 260/3.6=32...(18) HB2 LYS 21 + H ASP 18 OK 86 97 90 99 5.3-6.2 310/3.0=75, ~311=48...(14) HB2 GLU 14 + H ASP 18 OK 71 100 85 83 4.8-6.3 3.0/6120=55...(10) HB2 LEU 20 + H ASP 18 OK 31 100 35 88 5.1-7.5 386/3.6=58, 4.0/6135=32...(12) HB ILE 19 + H VAL 50 OK 22 73 35 85 5.4-6.5 338/3.9=33, 2.1/7375=29...(11) HB3 GLU 14 - H ASP 18 poor 18 92 20 - 5.6-7.3 HB3 HIS 4 - H VAL 50 far 0 66 0 - 6.7-29.9 HG2 GLU 13 - H ASP 18 far 0 76 0 - 7.0-10.0 HG12 ILE 19 - H VAL 50 far 0 74 0 - 7.0-8.4 HB2 GLU 13 - H ASP 18 far 0 96 0 - 7.2-9.2 HB2 LEU 20 - H VAL 50 far 0 77 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 7367 from nnoeabs.peaks (0.76, 7.77, 119.15 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + H ILE 19 OK 100 100 100 100 3.1-3.6 7486/3.0=80, 7478=62...(21) QD1 LEU 17 + H ILE 19 OK 79 83 100 96 4.7-6.0 7349/6176=35...(14) QD2 LEU 20 - H ILE 19 far 5 99 5 - 6.0-6.5 HG3 LYS 51 - H ILE 19 far 0 99 0 - 6.6-12.6 HG2 LYS 51 - H ILE 19 far 0 99 0 - 7.0-12.5 QG2 ILE 38 - H ILE 19 far 0 98 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (1.62, 8.07, 119.38 ppm; 5.05 A): 4 out of 5 assignments used, quality = 1.00: HD2 LYS 21 + H ASP 18 OK 98 100 100 98 3.7-4.7 7452/3.0=43, ~7452=31...(19) HD3 LYS 21 + H ASP 18 OK 97 100 100 97 4.3-6.2 7452/3.0=43, ~7452=31...(14) HB2 LYS 51 + H VAL 50 OK 67 71 100 95 4.4-5.8 6650/4.6=64...(13) HG LEU 20 + H VAL 50 OK 44 78 65 87 5.8-6.6 8164/3.9=57, 8159/3.9=33...(9) HG LEU 20 - H ASP 18 far 10 100 10 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 7370 from nnoeabs.peaks (1.50, 7.77, 119.15 ppm; 5.19 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 15 + H ILE 19 OK 99 99 100 100 4.6-5.6 2.1/6137=82...(9) HG LEU 17 + H ILE 19 OK 96 98 100 98 4.8-5.5 7363/3.6=64, 3.7/6140=41...(7) Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (1.63, 7.77, 119.15 ppm; 5.03 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 20 + H ILE 19 OK 96 99 100 97 5.2-6.4 404/6151=60...(13) HD2 LYS 21 + H ILE 19 OK 88 100 100 88 4.6-5.4 7452/3.6=39, 6.1/6176=39...(10) HD3 LYS 21 + H ILE 19 OK 77 100 95 81 5.2-7.0 7452/3.6=39, 6.1/6176=39...(8) HB2 LYS 51 - H ILE 19 far 0 99 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.00, 8.69, 120.47 ppm; 4.77 A): 4 out of 10 assignments used, quality = 1.00: QG2 ILE 19 + H LYS 21 OK 99 100 100 99 4.7-5.2 4.1/6178=70, 4.0/6176=54...(13) QG1 VAL 50 + H LYS 21 OK 97 100 100 97 4.4-6.1 6161/6178=39...(13) HG13 ILE 22 + H LYS 21 OK 62 96 75 87 4.8-6.4 568/6194=65...(5) QD1 LEU 29 + H LYS 21 OK 49 100 85 57 5.3-6.5 7639/7456=41...(5) HG13 ILE 38 - H MET 76 far 0 82 0 - 6.4-7.2 HG13 ILE 38 - H LYS 21 far 0 99 0 - 7.4-8.7 QG2 VAL 69 - H MET 76 far 0 59 0 - 7.9-8.7 QG2 VAL 69 - H LYS 21 far 0 78 0 - 9.1-10.8 QG1 VAL 50 - H MET 76 far 0 83 0 - 9.8-10.9 QD1 LEU 29 - H MET 76 far 0 84 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (0.60, 8.69, 120.47 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 35 + H LYS 21 OK 100 100 100 100 2.5-3.8 7798/3.0=78...(24) QD1 ILE 38 + H MET 76 OK 44 48 100 91 4.2-4.8 8779/3.6=41...(12) QD1 ILE 38 - H LYS 21 far 0 65 0 - 8.1-9.1 QD1 LEU 35 - H MET 76 far 0 83 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 7512 from nnoeabs.peaks (5.27, 8.16, 113.76 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.92: * HG SER 24 + H SER 24 OK 92 100 100 92 1.9-3.3 2.8/6251=48, 2.8/6250=47...(8) Violated in 1 structures by 0.00 A. Peak 7515 from nnoeabs.peaks (5.27, 7.16, 122.44 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.89: HG SER 24 + H ARG 25 OK 89 100 100 89 2.5-4.5 7512/6247=71, 2.8/626=33...(5) Violated in 6 structures by 0.02 A. Peak 7516 from nnoeabs.peaks (4.19, 8.16, 113.76 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.95: HA ARG 25 + H SER 24 OK 95 99 100 96 4.5-4.6 2.9/6247=74, 3.6/6274=40...(7) HB THR 55 - H SER 24 far 0 100 0 - 9.7-11.4 Violated in 20 structures by 0.30 A. Peak 7517 from nnoeabs.peaks (2.03, 8.16, 113.76 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.99: HB3 ARG 25 + H SER 24 OK 99 99 100 100 3.8-4.6 6265/6247=84...(9) HB3 MET 27 + H SER 24 OK 22 100 25 90 6.2-7.1 ~8979=51, 8977/3.0=37...(7) HB3 LYS 26 - H SER 24 poor 17 78 35 61 5.7-8.1 4.0/6274=51, 593/3.6=20 Violated in 0 structures by 0.00 A. Peak 7520 from nnoeabs.peaks (1.91, 8.16, 113.76 ppm; 5.88 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 25 + H SER 24 OK 99 99 100 100 5.2-5.7 3.0/7516=94...(9) QE MET 42 - H SER 24 far 0 100 0 - 8.5-10.2 HB ILE 33 - H SER 24 far 0 97 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (1.80, 8.16, 113.76 ppm; 5.07 A): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 25 + H SER 24 OK 99 100 100 99 3.1-6.4 3.9/7516=69, 4.8/6247=63...(11) HG3 ARG 25 + H SER 24 OK 98 100 100 99 3.1-6.1 3.9/7516=69, 4.8/6247=63...(11) HB3 LYS 21 + H SER 24 OK 84 99 100 85 4.8-5.4 3.0/6240=44, 4.6/6241=43...(8) Violated in 0 structures by 0.00 A. Peak 7522 from nnoeabs.peaks (1.01, 8.16, 113.76 ppm; 4.95 A): 5 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + H SER 24 OK 94 95 100 100 4.2-4.9 7623/6250=70...(17) HG13 ILE 22 + H SER 24 OK 92 100 95 97 5.5-6.5 3.2/7525=61, 568/6241=44...(12) QG2 ILE 19 + H SER 24 OK 85 95 100 90 5.5-6.2 7429/6239=34...(12) QD2 LEU 29 + H SER 24 OK 59 63 100 94 4.5-5.8 2.1/901=36, 7526/6250=30...(12) QG1 VAL 50 + H SER 24 OK 22 87 40 62 6.0-8.4 7429/6239=31...(8) HG13 ILE 38 - H SER 24 far 0 83 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (0.76, 8.16, 113.76 ppm; 5.71 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + H SER 24 OK 99 99 100 100 5.2-6.2 3.0/7525=79, 576/6241=59...(15) QD2 LEU 20 + H SER 24 OK 97 100 100 97 4.9-6.7 380/6239=90...(13) QD1 LEU 17 - H SER 24 far 9 63 15 - 7.1-8.5 HG3 LYS 51 - H SER 24 far 0 100 0 - 7.3-11.1 QG2 ILE 38 - H SER 24 far 0 100 0 - 7.9-9.1 HG2 LYS 51 - H SER 24 far 0 100 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 7524 from nnoeabs.peaks (0.60, 8.16, 113.76 ppm; 5.65 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 35 + H SER 24 OK 100 100 100 100 4.1-5.1 7802/7512=84...(16) QG1 VAL 67 - H SER 24 far 0 99 0 - 9.4-11.6 QD1 ILE 38 - H SER 24 far 0 73 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (0.41, 8.16, 113.76 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.96: QG2 ILE 22 + H SER 24 OK 96 97 100 100 4.5-4.7 7508/3.6=77, 6227/4.6=62...(15) QB ALA 57 - H SER 24 far 0 78 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 7530 from nnoeabs.peaks (7.63, 7.16, 122.44 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.97: H MET 27 + H ARG 25 OK 97 98 100 99 3.8-4.6 6295/6270=80...(13) Violated in 0 structures by 0.00 A. Peak 7533 from nnoeabs.peaks (1.68, 7.16, 122.44 ppm; 5.20 A): 4 out of 4 assignments used, quality = 1.00: HB2 LYS 26 + H ARG 25 OK 93 96 100 97 4.9-6.4 4.0/6270=77, 4.3/7530=58...(6) HG12 ILE 22 + H ARG 25 OK 89 90 100 98 5.6-6.5 3.8/540=66, 3.2/7536=62...(8) HD3 LYS 26 + H ARG 25 OK 68 97 80 87 4.9-7.0 6.0/6270=50, 3.0/7534=33...(7) HD2 LYS 26 + H ARG 25 OK 43 98 50 88 5.1-7.3 6.0/6270=50, 3.0/7534=33...(7) Violated in 0 structures by 0.00 A. Peak 7534 from nnoeabs.peaks (1.41, 7.16, 122.44 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 26 + H ARG 25 OK 97 100 100 98 3.9-6.4 4.7/6270=71...(13) HG3 LYS 26 + H ARG 25 OK 97 100 100 97 3.7-5.7 4.7/6270=71...(13) HG LEU 35 - H ARG 25 far 0 97 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 7535 from nnoeabs.peaks (1.01, 7.16, 122.44 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 22 + H ARG 25 OK 99 100 100 99 5.5-6.5 537/540=74, 3.2/7536=66...(11) QD1 LEU 29 + H ARG 25 OK 96 97 100 100 4.0-4.6 7623/4.3=71, 7624/4.3=68...(13) QG2 ILE 19 - H ARG 25 far 0 97 0 - 6.9-7.6 QG1 VAL 50 - H ARG 25 far 0 90 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 7536 from nnoeabs.peaks (0.40, 7.16, 122.44 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 22 + H ARG 25 OK 99 99 100 100 4.1-4.6 3.2/540=78, 7525/6247=64...(14) QB ALA 57 - H ARG 25 far 0 71 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 7550 from nnoeabs.peaks (2.55, 8.06, 115.31 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.99: HG3 MET 27 + H LYS 26 OK 96 99 100 98 4.9-6.4 8979/6275=83...(6) HG2 MET 27 + H LYS 26 OK 68 97 85 82 5.2-7.0 4.9/6295=73, 4.1/7551=32 Violated in 5 structures by 0.01 A. Peak 7551 from nnoeabs.peaks (4.33, 8.06, 115.31 ppm; 5.90 A): 2 out of 2 assignments used, quality = 1.00: HA MET 27 + H LYS 26 OK 100 100 100 100 4.8-5.5 2.9/6295=100...(4) HB2 SER 24 + H LYS 26 OK 63 63 100 100 5.0-6.3 3.0/6275=97, 4.3/6270=86...(4) Violated in 0 structures by 0.00 A. Peak 7554 from nnoeabs.peaks (4.20, 7.62, 119.04 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.80: HA ARG 25 + H MET 27 OK 80 83 100 97 3.9-5.2 7531=72, 3.6/6295=67...(5) Violated in 15 structures by 0.38 A. Peak 7555 from nnoeabs.peaks (4.08, 7.62, 119.04 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.85: HB3 SER 24 + H MET 27 OK 85 87 100 98 4.7-6.2 4.3/7530=80...(6) Violated in 0 structures by 0.00 A. Peak 7574 from nnoeabs.peaks (1.02, 7.62, 119.04 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 29 + H MET 27 OK 85 87 100 97 5.0-5.6 7610=57, 7627/6310=40...(11) QD1 LEU 29 + H MET 27 OK 72 76 100 95 4.8-5.7 2.1/7610=58, 7579/4.0=30...(9) QG2 ILE 19 - H MET 27 far 0 76 0 - 9.1-9.8 HG13 ILE 22 - H MET 27 far 0 96 0 - 9.4-10.7 QG1 VAL 50 - H MET 27 far 0 63 0 - 9.6-12.1 Violated in 20 structures by 0.37 A. Peak 7575 from nnoeabs.peaks (-0.10, 7.62, 119.04 ppm; 6.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 7584 from nnoeabs.peaks (0.98, 8.93, 120.99 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 69 + H ASN 28 OK 93 97 100 97 2.6-3.5 8608/6319=39, 8644=37...(14) QD1 LEU 29 - H ASN 28 far 0 96 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 7585 from nnoeabs.peaks (1.06, 8.93, 120.99 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 29 + H ASN 28 OK 87 87 100 100 4.4-4.9 7608=67, 4.4/6325=53...(15) Violated in 10 structures by 0.01 A. Peak 7591 from nnoeabs.peaks (1.91, 6.83, 112.50 ppm; 5.14 A): 1 out of 7 assignments used, quality = 0.98: HB VAL 67 + HD21 ASN 28 OK 98 98 100 100 3.0-5.6 2.1/7593=98, 2.1/7592=92...(16) QE MET 82 - HE21 GLN 83 poor 10 50 20 - 4.2-9.4 HB VAL 81 - HE21 GLN 83 far 2 36 5 - 6.4-11.0 QE MET 59 - HD21 ASN 28 far 0 65 0 - 7.6-15.8 HB2 GLU 56 - HE21 GLN 83 far 0 52 0 - 9.0-15.3 HB ILE 33 - HD21 ASN 28 far 0 99 0 - 9.3-12.7 QE MET 42 - HE21 GLN 83 far 0 59 0 - 9.4-12.9 Violated in 3 structures by 0.03 A. Peak 7592 from nnoeabs.peaks (0.80, 6.83, 112.50 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 67 + HD21 ASN 28 OK 100 100 100 100 4.0-5.0 2.1/7593=86, 7595/1.7=81...(16) Violated in 13 structures by 0.19 A. Peak 7593 from nnoeabs.peaks (0.59, 6.83, 112.50 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 67 + HD21 ASN 28 OK 100 100 100 100 1.9-3.4 7596/1.7=76, 9034=58...(13) Violated in 0 structures by 0.00 A. Peak 7594 from nnoeabs.peaks (1.91, 7.26, 112.50 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 67 + HD22 ASN 28 OK 98 98 100 100 2.0-5.8 2.1/7596=97, 2.1/7595=90...(14) QE MET 59 - HD22 ASN 28 far 0 65 0 - 8.2-14.6 Violated in 7 structures by 0.13 A. Peak 7595 from nnoeabs.peaks (0.81, 7.26, 112.50 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 67 + HD22 ASN 28 OK 99 99 100 100 3.4-5.3 2.1/7596=85, 7592/1.7=73...(14) Violated in 7 structures by 0.31 A. Peak 7596 from nnoeabs.peaks (0.59, 7.26, 112.50 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 67 + HD22 ASN 28 OK 100 100 100 100 1.9-3.2 9033=74, 7593/1.7=71...(12) QD1 LEU 35 - HD22 ASN 28 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (5.08, 6.83, 112.50 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: HA HIS 68 + HD21 ASN 28 OK 99 99 100 100 2.7-6.5 7600/1.7=89, 8598/3.5=81...(12) Violated in 10 structures by 0.18 A. Peak 7600 from nnoeabs.peaks (5.08, 7.26, 112.50 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.92: HA HIS 68 + HD22 ASN 28 OK 92 97 95 100 2.9-6.6 8598/3.5=72, 7599/1.7=71...(13) Violated in 6 structures by 0.40 A. Peak 7603 from nnoeabs.peaks (5.07, 8.93, 120.99 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.98: HA HIS 68 + H ASN 28 OK 98 98 100 100 4.3-5.8 7597/6321=91...(5) Violated in 2 structures by 0.01 A. Peak 7646 from nnoeabs.peaks (0.91, 8.18, 116.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 33 + H THR 30 OK 99 100 100 99 2.3-4.1 7702=43, 7653/915=40...(25) Violated in 7 structures by 0.14 A. Peak 7661 from nnoeabs.peaks (1.93, 8.18, 116.29 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.96: HB VAL 69 + H THR 30 OK 88 93 100 95 3.4-5.0 9000/6354=60...(7) HB ILE 33 + H THR 30 OK 67 68 100 99 2.6-3.8 3.2/7646=69...(20) HB VAL 67 - H THR 30 far 0 63 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 7669 from nnoeabs.peaks (2.90, 8.18, 116.29 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.69: HB3 HIS 68 + H THR 30 OK 52 93 60 94 4.1-7.4 8590=43, 4.6/8633=40...(12) HB2 HIS 68 + H THR 30 OK 35 95 40 93 4.2-7.1 4.6/8633=40, 1.8/8590=40...(12) HB3 ASP 73 - H THR 30 far 0 97 0 - 6.2-7.7 HB2 CYS 54 - H THR 30 far 0 99 0 - 9.8-12.3 Violated in 15 structures by 0.41 A. Peak 7675 from nnoeabs.peaks (8.57, 8.18, 116.29 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 69 + H THR 30 OK 100 100 100 100 3.3-5.7 8633=97, 9001/6354=78...(14) H LEU 35 - H THR 30 far 0 99 0 - 7.1-8.5 Violated in 17 structures by 0.33 A. Peak 7682 from nnoeabs.peaks (7.27, 7.27, 84.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 63 + HE ARG 63 OK 100 100 - 100 Peak 7684 from nnoeabs.peaks (3.19, 7.27, 84.43 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 63 + HE ARG 63 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 65 - HE ARG 63 far 0 100 0 - 7.3-11.5 HD2 ARG 66 - HE ARG 63 far 0 100 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 7685 from nnoeabs.peaks (3.09, 7.27, 84.43 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 63 + HE ARG 63 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 TYR 60 + HE ARG 63 OK 93 97 100 96 3.1-5.6 ~8489=40, ~8488=38...(11) Violated in 0 structures by 0.00 A. Peak 7691 from nnoeabs.peaks (7.95, 7.26, 121.91 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 7713 from nnoeabs.peaks (4.11, 7.26, 121.91 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.89: HB THR 30 + H ILE 33 OK 68 90 80 93 3.3-5.7 2.1/7733=61...(8) HA ARG 31 + H ILE 33 OK 66 97 100 68 3.3-5.3 3.6/6390=46...(6) Violated in 5 structures by 0.11 A. Peak 7733 from nnoeabs.peaks (1.29, 7.26, 121.91 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.96: QG2 THR 30 + H ILE 33 OK 96 97 100 99 1.9-4.0 7670=67, 7736/6395=51...(11) QG2 THR 70 - H ILE 33 far 3 60 5 - 5.6-7.5 HG2 LYS 37 - H ILE 33 far 0 95 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 7753 from nnoeabs.peaks (8.17, 9.21, 126.92 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + H ASN 34 OK 100 100 100 100 2.7-4.4 1.7/7756=95, 8666=92...(13) H THR 30 + H ASN 34 OK 33 98 35 96 6.3-7.7 7646/6407=67...(7) Violated in 0 structures by 0.00 A. Peak 7756 from nnoeabs.peaks (6.52, 9.21, 126.92 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.91: HE21 GLN 71 + H ASN 34 OK 91 92 100 99 2.6-4.6 8665=76, 1.7/8666=58...(8) Violated in 6 structures by 0.06 A. Peak 7761 from nnoeabs.peaks (7.19, 7.73, 111.77 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 37 + HD21 ASN 34 OK 100 100 100 100 2.3-4.1 7837=99, 7859/3.5=94...(8) Violated in 0 structures by 0.00 A. Peak 7762 from nnoeabs.peaks (7.20, 7.00, 111.77 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 37 + HD22 ASN 34 OK 97 97 100 100 1.8-4.4 7859/3.5=64, 7837/1.7=63...(8) Violated in 0 structures by 0.00 A. Peak 7765 from nnoeabs.peaks (2.36, 9.21, 126.92 ppm; 5.56 A): 1 out of 2 assignments used, quality = 0.98: HB3 GLN 71 + H ASN 34 OK 98 98 100 100 2.3-3.2 9041=86, 7721/6402=85...(9) HG3 GLU 72 - H ASN 34 far 0 76 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 7766 from nnoeabs.peaks (1.66, 9.21, 126.92 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.85: HB3 LYS 37 + H ASN 34 OK 74 100 80 93 4.6-7.4 7768/6410=44...(6) HB2 LYS 37 + H ASN 34 OK 43 99 50 87 6.1-7.9 7835/6409=37...(6) QB ALA 77 - H ASN 34 far 0 99 0 - 9.5-10.7 Violated in 9 structures by 0.41 A. Peak 7769 from nnoeabs.peaks (1.64, 7.73, 111.77 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.85: HB3 LYS 37 + HD21 ASN 34 OK 72 76 95 100 3.0-6.8 3.0/7775=44, 7771/1.7=42...(18) HB2 LYS 37 + HD21 ASN 34 OK 47 68 70 100 3.1-6.8 3.0/7775=44, ~7773=35...(18) HG12 ILE 38 - HD21 ASN 34 far 4 78 5 - 5.6-7.1 HD2 LYS 21 - HD21 ASN 34 far 0 93 0 - 8.3-10.2 HD3 LYS 21 - HD21 ASN 34 far 0 93 0 - 8.9-11.5 Violated in 15 structures by 0.39 A. Peak 7770 from nnoeabs.peaks (1.93, 7.00, 111.77 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.74: HB3 ARG 36 + HD22 ASN 34 OK 74 100 100 74 1.9-3.2 6464/7762=70...(3) HB ILE 33 - HD22 ASN 34 far 0 63 0 - 7.3-9.2 QE MET 42 - HD22 ASN 34 far 0 81 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 7771 from nnoeabs.peaks (1.65, 7.00, 111.77 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.95: HB3 LYS 37 + HD22 ASN 34 OK 87 97 90 100 2.2-5.8 3.0/7773=46, 3.0/7774=39...(18) HB2 LYS 37 + HD22 ASN 34 OK 65 93 70 99 2.4-6.8 3.0/7773=46, 3.0/7774=39...(18) HD2 LYS 21 - HD22 ASN 34 far 0 68 0 - 8.4-10.4 HD3 LYS 21 - HD22 ASN 34 far 0 68 0 - 9.3-11.2 Violated in 6 structures by 0.15 A. Peak 7773 from nnoeabs.peaks (1.35, 7.00, 111.77 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.55: HG3 LYS 37 + HD22 ASN 34 OK 55 99 55 100 2.1-8.0 7775/1.7=71, 1.8/7774=70...(12) HB3 LEU 20 - HD22 ASN 34 far 0 90 0 - 9.1-11.5 Violated in 14 structures by 1.13 A. Peak 7774 from nnoeabs.peaks (1.29, 7.00, 111.77 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.89: HG2 LYS 37 + HD22 ASN 34 OK 89 93 95 100 2.5-7.4 1.8/7773=89, ~7775=64...(13) QG2 THR 30 - HD22 ASN 34 far 0 97 0 - 7.6-10.1 QG2 VAL 78 - HD22 ASN 34 far 0 96 0 - 8.1-10.6 Violated in 13 structures by 0.67 A. Peak 7775 from nnoeabs.peaks (1.36, 7.73, 111.77 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.50: HG3 LYS 37 + HD21 ASN 34 OK 50 100 50 100 3.5-7.8 7773/1.7=89, ~7774=63...(13) HB3 LEU 20 - HD21 ASN 34 far 0 95 0 - 8.9-11.6 Violated in 15 structures by 1.26 A. Peak 7777 from nnoeabs.peaks (0.70, 8.56, 123.02 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.64: QG2 ILE 33 + H LEU 35 OK 64 65 100 98 2.0-2.9 7694=51, 7781/6436=49...(15) QD1 LEU 20 - H LEU 35 poor 17 83 20 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 7791 from nnoeabs.peaks (1.90, 8.56, 123.02 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 33 + H LEU 35 OK 100 100 100 100 4.8-5.8 2.1/7777=98...(11) HB3 ARG 36 + H LEU 35 OK 61 63 100 98 4.8-5.6 3.9/6442=89, 4.6/6459=59...(4) HB2 GLN 71 - H LEU 35 far 0 90 0 - 7.2-8.3 QE MET 42 - H LEU 35 far 0 96 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 7812 from nnoeabs.peaks (0.85, 8.25, 121.61 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 17 + H ARG 36 OK 99 99 100 100 3.2-4.5 2.1/7813=88, 7815/3.0=74...(19) QD2 LEU 41 - H ARG 36 far 0 90 0 - 7.9-9.7 Violated in 2 structures by 0.01 A. Peak 7813 from nnoeabs.peaks (0.73, 8.25, 121.61 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 17 + H ARG 36 OK 100 100 100 100 2.5-3.6 7347=70, 2.1/7812=52...(22) QD1 LEU 20 - H ARG 36 poor 18 92 20 - 5.0-6.4 QD2 LEU 20 - H ARG 36 far 0 60 0 - 5.4-7.3 QD1 ILE 22 - H ARG 36 far 0 76 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7827 from nnoeabs.peaks (4.82, 8.25, 121.61 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.83: HA ASN 34 + H ARG 36 OK 83 100 100 83 3.1-3.5 6428/6442=72...(3) Violated in 0 structures by 0.00 A. Peak 7829 from nnoeabs.peaks (0.75, 7.19, 118.08 ppm; 4.91 A): 3 out of 3 assignments used, quality = 0.99: QG2 ILE 38 + H LYS 37 OK 93 96 100 98 5.7-5.9 4.0/6478=78, 4.3/6505=51...(11) QD1 LEU 17 + H LYS 37 OK 89 89 100 100 4.1-4.7 7347/6461=68, 7344=58...(19) QD2 LEU 20 + H LYS 37 OK 25 97 35 74 5.6-7.7 7411/6505=34...(10) Violated in 0 structures by 0.00 A. Peak 7830 from nnoeabs.peaks (0.58, 7.19, 118.08 ppm; 5.81 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 38 + H LYS 37 OK 100 100 100 100 4.2-5.1 6499/6478=96...(18) QD1 LEU 35 + H LYS 37 OK 85 85 100 100 5.8-6.9 5.0/6461=82, 3.8/7810=73...(12) Violated in 0 structures by 0.00 A. Peak 7836 from nnoeabs.peaks (8.15, 7.19, 118.08 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.90: HE22 GLN 71 + H LYS 37 OK 75 78 100 96 4.0-5.5 1.7/7850=56...(11) H ALA 39 + H LYS 37 OK 61 63 100 98 4.0-4.4 4.6/6478=56, 6505=42...(17) Violated in 0 structures by 0.00 A. Peak 7837 from nnoeabs.peaks (7.72, 7.19, 118.08 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 34 + H LYS 37 OK 99 99 100 100 2.3-4.1 1.7/7762=91, 3.5/7859=80...(8) Violated in 0 structures by 0.00 A. Peak 7850 from nnoeabs.peaks (6.51, 7.19, 118.08 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 71 + H LYS 37 OK 100 100 100 100 3.1-5.1 8668=77, 7872/6478=74...(11) Violated in 0 structures by 0.00 A. Peak 7855 from nnoeabs.peaks (8.39, 7.19, 118.08 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.99: H GLU 40 + H LYS 37 OK 99 99 100 100 4.7-5.1 6520/3.0=92, 6519/3.6=81...(12) Violated in 0 structures by 0.00 A. Peak 7858 from nnoeabs.peaks (2.60, 7.19, 118.08 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.92: HB3 ASN 34 + H LYS 37 OK 92 92 100 100 2.9-5.0 1.8/7859=97, 7759=92...(9) Violated in 0 structures by 0.00 A. Peak 7859 from nnoeabs.peaks (2.99, 7.19, 118.08 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASN 34 + H LYS 37 OK 97 97 100 100 3.5-5.3 1.8/7759=66, 7758=62...(9) Violated in 2 structures by 0.03 A. Peak 7872 from nnoeabs.peaks (6.52, 6.76, 115.48 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.98: HE21 GLN 71 + H ILE 38 OK 98 98 100 100 3.3-5.6 8667=89, 8705/6499=64...(10) Violated in 8 structures by 0.33 A. Peak 7875 from nnoeabs.peaks (1.44, 6.76, 115.48 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 39 + H ILE 38 OK 99 100 100 100 4.1-4.4 2.9/6500=82, 7923=67...(16) HG LEU 35 - H ILE 38 poor 17 68 25 - 5.5-6.5 QB ALA 79 - H ILE 38 far 0 73 0 - 9.0-10.8 QB ALA 45 - H ILE 38 far 0 87 0 - 9.5-10.6 HB3 ARG 16 - H ILE 38 far 0 98 0 - 9.5-11.6 Violated in 13 structures by 0.04 A. Peak 7876 from nnoeabs.peaks (0.88, 6.76, 115.48 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 41 + H ILE 38 OK 90 90 100 100 3.8-4.2 7977/3.0=71, 7890/4.0=71...(22) QD2 LEU 41 + H ILE 38 OK 53 97 55 99 4.7-6.3 7982/3.0=53, ~7977=50...(18) QD1 ILE 33 - H ILE 38 poor 17 65 35 72 5.3-6.8 7793/7908=47...(7) QG1 VAL 78 - H ILE 38 far 0 65 0 - 6.2-7.3 QD1 ILE 19 - H ILE 38 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 7877 from nnoeabs.peaks (1.92, 6.76, 115.48 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.99: HB3 ARG 36 + H ILE 38 OK 99 100 100 99 4.7-5.2 6464/6478=89...(9) QE MET 42 + H ILE 38 OK 31 95 35 93 5.5-7.6 7885/4.0=64...(5) HB ILE 33 - H ILE 38 far 0 83 0 - 8.6-9.7 QE MET 82 - H ILE 38 far 0 100 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 7908 from nnoeabs.peaks (0.06, 6.76, 115.48 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + H ILE 38 OK 100 100 100 100 4.1-5.2 1070/1073=73, 7806=70...(16) Violated in 3 structures by 0.04 A. Peak 7926 from nnoeabs.peaks (6.99, 8.39, 120.19 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.99: H MET 42 + H GLU 40 OK 99 99 100 100 4.0-4.4 7989=99, 6551/6537=92...(7) HD22 ASN 34 - H GLU 40 far 10 99 10 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 7957 from nnoeabs.peaks (1.65, 8.39, 120.19 ppm; 5.58 A): 3 out of 8 assignments used, quality = 0.99: HB3 LYS 37 + H GLU 40 OK 89 90 100 99 5.1-6.0 3.0/6520=91, 4.1/6501=65 HB2 LYS 37 + H GLU 40 OK 84 85 100 99 4.9-5.9 3.0/6520=91, 4.1/6501=65 HG12 ILE 38 + H GLU 40 OK 54 60 100 89 5.6-6.3 4.6/6501=60, 3.8/7873=49...(8) HG LEU 20 - H GLU 40 far 10 65 15 - 6.8-8.5 HD2 LYS 21 - H GLU 40 far 0 81 0 - 8.2-11.8 QB ALA 77 - H GLU 40 far 0 85 0 - 9.3-10.3 HD2 LYS 84 - H GLU 40 far 0 92 0 - 9.3-20.7 HD3 LYS 21 - H GLU 40 far 0 81 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 7958 from nnoeabs.peaks (1.54, 8.39, 120.19 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.75: HG2 ARG 36 + H GLU 40 OK 61 100 65 94 4.9-7.8 3.9/6519=72...(7) HG3 ARG 36 + H GLU 40 OK 36 100 40 91 4.8-8.4 3.9/6519=72...(6) Violated in 12 structures by 0.59 A. Peak 7960 from nnoeabs.peaks (0.73, 8.39, 120.19 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 17 + H GLU 40 OK 95 100 100 95 4.1-5.7 8967/3.6=61...(10) QD1 LEU 20 + H GLU 40 OK 93 95 100 99 4.3-5.3 7410/6523=73...(8) Violated in 0 structures by 0.00 A. Peak 7963 from nnoeabs.peaks (0.78, 7.48, 117.62 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.97: QG2 ILE 38 + H LEU 41 OK 95 96 100 100 4.2-4.7 3.2/6534=82, 7890/4.8=66...(11) QD2 LEU 20 + H LEU 41 OK 45 95 60 80 5.6-7.1 7411/6535=36...(9) Violated in 0 structures by 0.00 A. Peak 7964 from nnoeabs.peaks (1.29, 7.48, 117.62 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 78 + H LEU 41 OK 99 99 100 100 3.8-5.0 7969/6544=74...(18) HG2 LYS 37 + H LEU 41 OK 47 97 55 88 5.9-7.2 4.0/6533=57...(5) Violated in 0 structures by 0.00 A. Peak 7965 from nnoeabs.peaks (1.45, 7.48, 117.62 ppm; 4.99 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 39 + H LEU 41 OK 99 99 100 100 4.1-4.5 3.6/6537=83, 2.9/6535=70...(14) QB ALA 45 - H LEU 41 far 0 90 0 - 6.5-7.3 QB ALA 79 - H LEU 41 far 0 78 0 - 7.5-9.6 HG3 LYS 84 - H LEU 41 far 0 92 0 - 7.5-17.4 HB3 ARG 16 - H LEU 41 far 0 99 0 - 7.7-9.7 HG2 LYS 84 - H LEU 41 far 0 92 0 - 8.5-17.3 HG LEU 35 - H LEU 41 far 0 63 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7967 from nnoeabs.peaks (2.89, 7.48, 117.62 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.67: HG3 MET 42 + H LEU 41 OK 67 68 100 98 3.2-5.8 4.9/6551=72...(11) HE3 LYS 37 - H LEU 41 far 14 95 15 - 6.4-7.9 Violated in 1 structures by 0.02 A. Peak 7988 from nnoeabs.peaks (8.26, 7.00, 114.95 ppm; 5.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 7989 from nnoeabs.peaks (8.39, 7.00, 114.95 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: H GLU 40 + H MET 42 OK 100 100 100 100 4.0-4.4 7926=90, 6537/6551=90...(7) H VAL 81 - H MET 42 far 0 95 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 7999 from nnoeabs.peaks (3.87, 7.00, 114.95 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 40 + H MET 42 OK 98 100 100 98 3.3-3.7 3.6/6551=78, 3.0/7989=55...(7) HA GLU 14 - H MET 42 far 0 83 0 - 9.3-11.3 HA LEU 20 - H MET 42 far 0 89 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 8000 from nnoeabs.peaks (3.70, 7.00, 114.95 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 39 + H MET 42 OK 99 100 100 99 3.8-4.3 7919=53, 3.6/7989=46...(14) HA GLU 75 - H MET 42 far 0 71 0 - 7.2-8.5 HD2 PRO 11 - H MET 42 far 0 93 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 8009 from nnoeabs.peaks (1.45, 7.00, 114.95 ppm; 4.85 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 39 + H MET 42 OK 98 99 100 99 4.5-4.9 2.1/8000=83...(11) QB ALA 45 + H MET 42 OK 91 92 100 99 4.6-5.1 8071/3.8=64, 8078/3.0=60...(9) HG3 LYS 84 - H MET 42 far 0 90 0 - 6.5-15.5 HB3 ARG 16 - H MET 42 far 0 99 0 - 6.7-8.2 HG2 LYS 84 - H MET 42 far 0 90 0 - 7.2-15.9 QB ALA 79 - H MET 42 far 0 81 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 8010 from nnoeabs.peaks (1.29, 7.00, 114.95 ppm; 6.24 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 78 + H MET 42 OK 95 95 100 100 3.9-5.5 8848/6562=88...(13) HG2 LYS 37 - H MET 42 far 0 92 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8011 from nnoeabs.peaks (3.43, 7.00, 114.95 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 43 + H MET 42 OK 99 100 100 99 3.1-4.2 1.8/8012=81, 4.8=66...(12) HA VAL 78 - H MET 42 far 0 99 0 - 6.2-7.6 HA VAL 50 - H MET 42 far 0 100 0 - 7.2-8.7 Violated in 1 structures by 0.00 A. Peak 8012 from nnoeabs.peaks (3.49, 7.00, 114.95 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.98: HD2 PRO 43 + H MET 42 OK 98 100 100 98 3.2-4.0 8046=71, 1.8/8011=71...(9) Violated in 0 structures by 0.00 A. Peak 8056 from nnoeabs.peaks (1.47, 8.00, 110.58 ppm; 5.64 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 45 + H GLY 44 OK 99 100 100 100 3.2-4.4 2.9/6574=97...(4) QB ALA 39 - H GLY 44 poor 13 63 20 - 6.6-8.6 HB3 ARG 16 - H GLY 44 lone 1 93 25 2 6.1-9.7 QB ALA 79 - H GLY 44 far 0 100 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 8057 from nnoeabs.peaks (1.92, 7.40, 121.96 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.97: QE MET 82 + H ALA 45 OK 94 100 95 99 3.7-6.5 8914/2.9=71, 8924/2.9=63...(12) QE MET 42 + H ALA 45 OK 47 96 55 90 4.9-6.9 8017/2.9=54, 4.3/8075=25...(9) HG3 PRO 11 - H ALA 45 poor 16 65 25 - 5.0-16.6 HB2 PRO 43 - H ALA 45 far 14 97 15 - 5.4-6.9 HB VAL 81 - H ALA 45 far 0 96 0 - 8.2-10.4 Violated in 14 structures by 0.21 A. Peak 8058 from nnoeabs.peaks (2.29, 7.40, 121.96 ppm; 5.25 A): 3 out of 3 assignments used, quality = 1.00: HG2 MET 42 + H ALA 45 OK 100 100 100 100 4.0-6.7 ~8065=54, ~8071=51...(15) HB3 MET 42 + H ALA 45 OK 95 96 100 100 3.3-5.7 ~8071=67, 8041/2.9=60...(14) HG3 GLU 49 + H ALA 45 OK 57 89 65 99 5.4-7.7 ~8070=51, ~8125=48...(10) Violated in 0 structures by 0.00 A. Peak 8059 from nnoeabs.peaks (4.19, 7.40, 121.96 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.80: HA PRO 43 + H ALA 45 OK 80 81 100 99 3.6-4.9 3.6/6574=88, 8049=75 Violated in 0 structures by 0.00 A. Peak 8075 from nnoeabs.peaks (1.72, 7.40, 121.96 ppm; 6.50 A): 1 out of 2 assignments used, quality = 0.97: HB2 MET 42 + H ALA 45 OK 97 97 100 100 2.6-5.8 8071/2.9=95, ~8078=65...(11) HB3 LEU 41 - H ALA 45 far 4 87 5 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 8082 from nnoeabs.peaks (7.84, 9.32, 117.00 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.95: H GLU 49 + H SER 46 OK 95 95 100 100 3.0-4.3 8135=95, 3.7/8086=73...(9) H SER 86 - H SER 46 far 0 90 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 8084 from nnoeabs.peaks (1.79, 9.32, 117.00 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 49 + H SER 46 OK 97 97 100 100 2.1-4.7 8139=92, 1.8/8086=87...(9) HG2 PRO 11 - H SER 46 far 5 99 5 - 5.3-17.1 HB2 LYS 84 - H SER 46 far 0 89 0 - 9.9-14.9 Violated in 5 structures by 0.05 A. Peak 8085 from nnoeabs.peaks (2.27, 9.32, 117.00 ppm; 5.45 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLU 49 + H SER 46 OK 100 100 100 100 1.9-4.4 3.0/8086=91, 3.0/8084=86...(8) HB3 MET 42 + H SER 46 OK 66 99 80 83 4.9-7.6 8041/3.6=60, 7992/4.6=34...(4) HG2 MET 42 + H SER 46 OK 23 83 50 56 5.7-8.3 8067/3.6=29, 8058/4.6=16...(4) HB2 PRO 11 - H SER 46 far 0 83 0 - 7.3-16.7 Violated in 0 structures by 0.00 A. Peak 8086 from nnoeabs.peaks (2.49, 9.32, 117.00 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLU 49 + H SER 46 OK 97 97 100 99 2.0-4.8 8138=70, 1.8/8084=65...(9) HG2 MET 82 - H SER 46 far 0 99 0 - 5.7-8.5 HB VAL 53 - H SER 46 far 0 76 0 - 8.4-10.5 Violated in 3 structures by 0.08 A. Peak 8087 from nnoeabs.peaks (1.38, 9.16, 108.16 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 48 + H GLY 47 OK 94 100 100 94 4.2-4.5 2.9/6600=87...(4) HB3 LEU 20 - H GLY 47 far 0 95 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 8088 from nnoeabs.peaks (1.79, 9.16, 108.16 ppm; 5.93 A): 2 out of 2 assignments used, quality = 0.91: HB3 GLU 49 + H GLY 47 OK 75 97 80 96 5.3-7.5 8084/4.6=76, 3.7/6608=58...(5) HG2 PRO 11 + H GLY 47 OK 63 99 65 98 2.3-13.4 2.3/7245=84, ~8097=66...(7) Violated in 0 structures by 0.00 A. Peak 8108 from nnoeabs.peaks (4.37, 8.30, 123.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.93: HB3 SER 46 + H ALA 48 OK 93 99 100 94 2.2-3.6 8083=57, 3.0/8109=56...(5) Violated in 0 structures by 0.00 A. Peak 8109 from nnoeabs.peaks (4.66, 8.30, 123.12 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.92: HA SER 46 + H ALA 48 OK 92 100 100 92 4.0-4.6 3.0/8108=64...(5) HA HIS 3 - H ALA 48 far 0 89 0 - 6.7-34.0 HA ASP 85 - H ALA 48 far 0 100 0 - 9.6-21.3 Violated in 11 structures by 0.07 A. Peak 8117 from nnoeabs.peaks (0.96, 7.83, 121.27 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.99: QG1 VAL 69 + H ASP 73 OK 93 96 100 96 3.9-4.3 8643=52, 2333/8645=52...(11) QG1 VAL 81 + H GLU 49 OK 89 100 90 99 4.4-5.9 8889/2.9=65, 8897/3.7=52...(10) QG1 VAL 81 - H SER 86 far 2 37 5 - 4.8-12.6 QG2 VAL 69 - H ASP 73 far 0 82 0 - 6.0-6.7 QG2 VAL 81 - H SER 86 far 0 28 0 - 6.2-13.3 QG2 VAL 81 - H GLU 49 far 0 87 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 8120 from nnoeabs.peaks (1.47, 7.83, 121.27 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 45 + H GLU 49 OK 97 97 100 100 3.8-4.6 8070/3.7=74...(10) QB ALA 79 - H SER 86 far 6 37 15 - 4.1-13.0 HG3 LYS 80 - H SER 86 far 0 24 0 - 6.7-15.2 HB3 ARG 16 - H GLU 49 far 0 85 0 - 6.9-8.9 QB ALA 79 - H ASP 73 far 0 96 0 - 8.3-9.1 QB ALA 45 - H SER 86 far 0 35 0 - 8.5-14.6 Violated in 0 structures by 0.00 A. Peak 8131 from nnoeabs.peaks (1.07, 7.83, 121.27 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 50 + H GLU 49 OK 99 100 100 100 3.7-4.3 6634/6619=83...(8) QG1 VAL 53 - H ASP 73 far 0 69 0 - 7.2-8.2 QG1 VAL 53 - H GLU 49 far 0 76 0 - 7.6-8.7 QG1 VAL 53 - H SER 86 far 0 23 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 8133 from nnoeabs.peaks (4.97, 7.83, 121.27 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 8134 from nnoeabs.peaks (8.19, 7.83, 121.27 ppm; 4.67 A): 1 out of 9 assignments used, quality = 0.98: H GLY 52 + H GLU 49 OK 98 99 100 99 5.0-5.5 6662/2.9=80...(8) H LYS 84 - H SER 86 poor 13 36 70 50 4.2-7.5 7220/4.6=49 H VAL 53 - H GLU 49 far 0 81 0 - 6.2-6.9 HE22 GLN 71 - H ASP 73 far 0 88 0 - 6.3-8.4 H THR 30 - H ASP 73 far 0 93 0 - 7.2-8.4 H LYS 84 - H GLU 49 far 0 99 0 - 9.0-14.0 H LEU 20 - H GLU 49 far 0 78 0 - 9.8-10.7 H ARG 66 - H ASP 73 far 0 84 0 - 9.9-11.5 H VAL 53 - H SER 86 far 0 25 0 - 9.9-19.4 Violated in 20 structures by 0.54 A. Peak 8135 from nnoeabs.peaks (9.32, 7.83, 121.27 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: H SER 46 + H GLU 49 OK 100 100 100 100 3.0-4.3 8082=81, 8086/3.7=67...(8) H SER 46 - H SER 86 far 0 38 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 8140 from nnoeabs.peaks (9.32, 8.05, 119.29 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: H SER 46 + H VAL 50 OK 100 100 100 100 3.9-6.0 8086/4.2=82...(7) Violated in 1 structures by 0.01 A. Peak 8146 from nnoeabs.peaks (1.65, 8.05, 119.29 ppm; 4.87 A): 4 out of 8 assignments used, quality = 1.00: HB2 LYS 51 + H VAL 50 OK 96 97 100 99 4.4-5.8 6650/6644=80...(13) HD2 LYS 21 + H ASP 18 OK 58 61 100 95 3.7-4.7 7452/3.0=36, ~7452=29...(18) HD3 LYS 21 + H ASP 18 OK 58 61 100 94 4.3-6.2 7452/3.0=36, ~7452=29...(14) HG12 ILE 22 + H ASP 18 OK 29 66 80 55 6.0-8.2 2.1/8173=25, 2911/3.0=20...(5) HG LEU 20 - H VAL 50 poor 20 73 30 90 5.8-6.6 8159/6634=54...(9) HG LEU 20 - H ASP 18 far 0 50 0 - 6.5-7.5 QB ALA 77 - H VAL 50 far 0 78 0 - 7.9-9.0 HD2 LYS 84 - H VAL 50 far 0 87 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 8147 from nnoeabs.peaks (1.46, 8.05, 119.29 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 45 + H VAL 50 OK 100 100 100 100 3.6-4.5 8072/6634=70, 8080=68...(12) QB ALA 39 + H ASP 18 OK 53 58 100 91 4.6-5.3 8966/4.1=44, 8965/4.1=44...(13) HB3 ARG 16 - H VAL 50 far 10 99 10 - 5.3-7.4 HB3 ARG 16 - H ASP 18 far 0 76 0 - 5.7-6.3 QB ALA 39 - H VAL 50 far 0 83 0 - 6.5-8.6 QB ALA 45 - H ASP 18 far 0 78 0 - 9.4-11.0 Violated in 3 structures by 0.01 A. Peak 8148 from nnoeabs.peaks (1.38, 8.05, 119.29 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 48 + H VAL 50 OK 100 100 100 100 4.2-4.8 6613/6619=80...(13) HB3 LEU 20 + H ASP 18 OK 40 76 65 82 5.0-7.4 395/3.6=53, 6167/6156=27...(13) HB3 LEU 20 - H VAL 50 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 8149 from nnoeabs.peaks (1.93, 8.05, 119.29 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.87: QE MET 42 + H VAL 50 OK 87 87 100 100 2.9-5.0 8157/6634=80, 7995=80...(15) HG3 PRO 11 - H VAL 50 far 4 81 5 - 5.7-17.0 QE MET 82 - H VAL 50 far 0 100 0 - 6.4-9.3 HB VAL 81 - H VAL 50 far 0 99 0 - 6.5-7.7 HG3 PRO 11 - H ASP 18 far 0 56 0 - 6.7-11.6 QE MET 42 - H ASP 18 far 0 61 0 - 6.7-9.2 HB3 ARG 36 - H ASP 18 far 0 78 0 - 9.1-10.4 Violated in 5 structures by 0.06 A. Peak 8150 from nnoeabs.peaks (1.98, 8.05, 119.29 ppm; 4.73 A): 6 out of 12 assignments used, quality = 1.00: HB2 LYS 21 + H ASP 18 OK 78 78 100 99 5.3-6.2 310/3.0=85, ~311=55...(14) HB ILE 19 + H ASP 18 OK 75 78 100 96 4.9-5.3 335/4.6=60, 260/3.6=31...(20) HG12 ILE 19 + H ASP 18 OK 75 78 100 96 4.1-4.9 351/4.6=59, 2.1/8172=32...(18) HB ILE 19 + H VAL 50 OK 66 100 70 94 5.4-6.5 2.1/6635=44, 338/3.9=38...(11) HB2 GLU 14 + H ASP 18 OK 50 71 95 75 4.8-6.3 3.0/6120=37, 4.7/6080=18...(10) HB2 LEU 20 + H ASP 18 OK 22 63 40 88 5.1-7.5 386/3.6=59, 4.0/6156=26...(12) HB3 GLU 14 - H ASP 18 poor 20 44 65 69 5.6-7.3 3.0/6120=37, 4.7/6080=18...(8) HB3 HIS 4 - H VAL 50 far 0 100 0 - 6.7-29.9 HG2 GLU 13 - H ASP 18 far 0 72 0 - 7.0-10.0 HG12 ILE 19 - H VAL 50 far 0 100 0 - 7.0-8.4 HB2 GLU 13 - H ASP 18 far 0 78 0 - 7.2-9.2 HB2 LEU 20 - H VAL 50 far 0 89 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 8169 from nnoeabs.peaks (2.66, 8.05, 119.29 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.77: HB2 ASP 18 + H ASP 18 OK 77 77 100 100 2.1-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 8170 from nnoeabs.peaks (2.82, 8.05, 119.29 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.77: HB3 ASP 18 + H ASP 18 OK 77 78 100 99 2.1-3.1 4.0=87, 1.8/313=65...(11) Violated in 0 structures by 0.00 A. Peak 8172 from nnoeabs.peaks (0.88, 8.05, 119.29 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 19 + H VAL 50 OK 99 100 100 99 4.1-5.6 8092/6622=60...(15) QD1 ILE 19 + H ASP 18 OK 73 77 100 94 4.5-5.4 6150/4.6=58, 349/7375=27...(13) QG1 VAL 78 - H VAL 50 far 0 73 0 - 6.6-7.7 QD1 LEU 41 - H VAL 50 far 0 95 0 - 9.4-11.0 Violated in 1 structures by 0.01 A. Peak 8173 from nnoeabs.peaks (0.76, 8.05, 119.29 ppm; 4.71 A): 5 out of 12 assignments used, quality = 0.97: QD1 ILE 22 + H ASP 18 OK 73 78 100 94 4.6-5.0 7487/4.0=55...(14) QD1 LEU 17 + H ASP 18 OK 58 58 100 100 3.9-4.8 289/3.6=68, 3.1/6127=48...(25) HG3 LYS 51 + H VAL 50 OK 42 99 50 85 4.7-7.1 5.0/6644=56, 3.0/8146=23...(11) QD2 LEU 20 + H VAL 50 OK 37 99 40 93 5.8-6.9 7424/7995=53...(13) HG2 LYS 51 + H VAL 50 OK 26 99 30 87 3.8-7.1 5.0/6644=56, 3.0/8146=23...(12) QD2 LEU 20 - H ASP 18 far 0 75 0 - 6.8-7.5 QG2 ILE 38 - H VAL 50 far 0 98 0 - 7.3-8.4 QG2 ILE 38 - H ASP 18 far 0 74 0 - 8.3-9.2 QD1 LEU 17 - H VAL 50 far 0 83 0 - 8.7-10.3 QD1 ILE 22 - H VAL 50 far 0 100 0 - 8.8-10.1 HG3 LYS 51 - H ASP 18 far 0 76 0 - 9.3-15.2 HG2 LYS 51 - H ASP 18 far 0 75 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 8190 from nnoeabs.peaks (0.89, 7.91, 119.02 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 19 + H LYS 51 OK 99 100 100 99 3.8-5.9 8095/6640=59, 7373=57...(10) QG1 VAL 78 - H LYS 51 far 0 85 0 - 7.8-9.1 Violated in 8 structures by 0.18 A. Peak 8192 from nnoeabs.peaks (2.48, 8.20, 107.48 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 49 + H GLY 52 OK 96 100 100 96 4.9-6.1 3.0/6662=83...(8) HB VAL 53 + H GLY 52 OK 92 93 100 99 4.7-5.1 6688/4.6=58, 4.5/6678=44...(18) HG2 MET 82 - H GLY 52 far 0 100 0 - 7.7-10.4 Violated in 3 structures by 0.00 A. Peak 8193 from nnoeabs.peaks (1.15, 8.20, 107.48 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 53 + H GLY 52 OK 97 97 100 100 3.8-4.3 6689/4.6=70...(19) QG2 THR 55 + H GLY 52 OK 85 100 85 100 6.1-6.9 8284=58, ~1765=57...(10) HG3 ARG 16 - H GLY 52 far 0 90 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 8194 from nnoeabs.peaks (0.96, 8.20, 107.48 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 81 + H GLY 52 OK 98 100 100 98 3.5-4.9 8889/6662=56...(17) QG2 VAL 81 + H GLY 52 OK 68 73 100 92 4.1-5.4 8197/3.0=30, 8196/3.0=30...(13) QG1 VAL 50 + H GLY 52 OK 52 60 95 92 4.5-5.8 4.4/6665=56, 3.2/6664=40...(12) QG1 VAL 69 - H GLY 52 far 0 98 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8202 from nnoeabs.peaks (0.96, 8.17, 123.17 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 81 + H VAL 53 OK 99 100 100 99 3.1-4.3 8901/6689=63, ~8903=36...(20) QG2 VAL 81 + H VAL 53 OK 81 83 100 98 2.9-3.9 8905/6689=57...(17) QG1 VAL 69 - H VAL 53 far 0 100 0 - 8.1-9.8 QG2 VAL 69 - H VAL 53 far 0 92 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 8203 from nnoeabs.peaks (1.66, 8.17, 123.17 ppm; 5.20 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 77 + H VAL 53 OK 100 100 100 100 4.4-5.2 8206/3.0=94...(15) HB2 LYS 51 + H VAL 53 OK 63 65 100 96 4.7-5.8 3.0/6683=68, 4.0/6659=46...(12) HD2 LYS 84 - H VAL 53 far 0 100 0 - 8.8-16.7 HD3 LYS 84 - H VAL 53 far 0 100 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 8204 from nnoeabs.peaks (1.93, 8.17, 123.17 ppm; 5.01 A): 3 out of 6 assignments used, quality = 1.00: HB VAL 81 + H VAL 53 OK 99 100 100 100 4.4-5.4 8902/6689=70, ~8903=60...(12) QE MET 42 + H VAL 53 OK 85 85 100 100 3.8-5.5 8019/6689=74, 7996=59...(20) HB2 GLU 56 + H VAL 53 OK 25 99 25 100 6.1-7.5 1841/3.0=69, ~1774=58...(14) QE MET 59 - H VAL 53 far 0 99 0 - 7.5-10.9 QE MET 82 - H VAL 53 far 0 100 0 - 7.8-8.9 HB3 LYS 80 - H VAL 53 far 0 90 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 8237 from nnoeabs.peaks (0.77, 8.17, 123.17 ppm; 5.27 A): 4 out of 4 assignments used, quality = 1.00: QD2 LEU 20 + H VAL 53 OK 99 100 100 99 4.0-5.7 8973/6689=86...(17) HG3 LYS 51 + H VAL 53 OK 89 100 95 94 4.6-6.9 4.0/6683=60, 5.0/6659=38...(13) HG2 LYS 51 + H VAL 53 OK 75 100 80 94 5.2-7.2 4.0/6683=60, 5.0/6659=38...(13) QG2 ILE 38 + H VAL 53 OK 74 100 75 98 5.7-7.1 7881/4.0=82...(11) Violated in 0 structures by 0.00 A. Peak 8260 from nnoeabs.peaks (8.22, 7.94, 115.51 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.80: H GLY 52 + H THR 55 OK 80 81 100 99 4.9-5.3 3.0/1758=66, 3.0/1764=65...(10) H LEU 20 - H THR 55 far 0 99 0 - 8.0-10.6 Violated in 16 structures by 0.14 A. Peak 8267 from nnoeabs.peaks (0.98, 7.42, 117.55 ppm; 5.08 A): 3 out of 7 assignments used, quality = 0.99: QG1 VAL 50 + H CYS 54 OK 88 97 100 91 3.8-5.4 8161/4.5=39...(10) QG1 VAL 81 + H CYS 54 OK 76 83 95 97 5.5-6.7 8901/4.3=62, 8892/3.6=45...(14) QG2 ILE 19 + H CYS 54 OK 63 90 100 69 4.7-6.4 7385/6695=52...(7) QG1 VAL 69 - H CYS 54 far 10 65 15 - 6.3-7.7 QG2 VAL 69 - H CYS 54 far 0 99 0 - 7.0-8.8 HG13 ILE 38 - H CYS 54 far 0 98 0 - 7.5-9.9 QD1 LEU 29 - H CYS 54 far 0 90 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 8268 from nnoeabs.peaks (0.77, 7.42, 117.55 ppm; 4.78 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 20 + H CYS 54 OK 98 100 100 98 3.1-4.9 8973/4.3=62...(20) QG2 ILE 38 + H CYS 54 OK 88 100 95 92 4.9-6.6 7881/6703=68...(12) HG3 LYS 51 + H CYS 54 OK 54 100 65 84 5.2-6.8 4.0/6695=60...(10) HG2 LYS 51 + H CYS 54 OK 32 100 40 79 5.2-7.3 4.0/6695=60...(8) QD1 ILE 22 - H CYS 54 far 0 98 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 8277 from nnoeabs.peaks (2.45, 7.94, 115.51 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 53 + H THR 55 OK 95 96 100 100 4.7-5.4 4.5/6707=76...(12) HG CYS 54 + H THR 55 OK 91 92 100 100 2.0-5.5 3.4/6718=86, 3.4/6717=81...(8) HB2 GLU 49 - H THR 55 far 0 71 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 8298 from nnoeabs.peaks (0.76, 7.94, 115.51 ppm; 6.32 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 20 + H THR 55 OK 96 100 100 96 5.2-6.9 8271/6717=47...(11) HG3 LYS 51 + H THR 55 OK 85 100 95 90 4.7-8.1 4.0/6710=63...(7) HG2 LYS 51 + H THR 55 OK 80 100 95 84 4.7-7.9 4.0/6710=63...(6) QG2 ILE 38 + H THR 55 OK 41 100 55 75 6.8-8.1 8268/6707=28...(7) QD1 ILE 22 - H THR 55 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8310 from nnoeabs.peaks (0.95, 8.43, 121.86 ppm; 4.85 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 81 + H GLU 56 OK 98 98 100 100 3.7-4.7 9009/6737=76...(13) QG1 VAL 81 + H GLU 56 OK 67 95 75 94 5.5-6.6 9012/6738=48...(10) QG1 VAL 81 - H ASP 85 far 6 57 10 - 6.1-10.4 QG1 VAL 69 - H GLU 56 far 0 99 0 - 6.4-7.6 QG2 VAL 69 - H GLU 56 far 0 68 0 - 7.0-8.0 QG2 VAL 81 - H ASP 85 far 0 61 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 8311 from nnoeabs.peaks (1.68, 8.43, 121.86 ppm; 4.48 A): 3 out of 9 assignments used, quality = 0.99: QB ALA 77 + H GLU 56 OK 98 98 100 100 3.3-3.7 8327/6746=71...(15) HD3 LYS 84 + H ASP 85 OK 36 56 80 80 2.0-7.0 5.4/2854=31, 2872/4.6=27...(6) HD2 LYS 84 + H ASP 85 OK 27 57 60 80 2.0-6.9 5.4/2854=31, 2872/4.6=27...(6) HD3 LYS 80 - H ASP 85 far 2 44 5 - 5.1-13.7 HD3 LYS 80 - H GLU 56 far 0 78 0 - 6.4-9.7 HD3 LYS 84 - H GLU 56 far 0 93 0 - 9.0-18.7 QB ALA 77 - H ASP 85 far 0 61 0 - 9.1-12.9 HG3 ARG 63 - H GLU 56 far 0 85 0 - 9.7-12.9 HD2 LYS 26 - H GLU 56 far 0 98 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 8324 from nnoeabs.peaks (0.44, 8.43, 121.86 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 57 + H GLU 56 OK 97 98 100 99 4.2-4.4 2.9/6746=86, 3.6/6759=53...(7) Violated in 0 structures by 0.00 A. Peak 8327 from nnoeabs.peaks (1.68, 8.36, 122.32 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 77 + H ALA 57 OK 98 98 100 100 2.0-2.4 8337/2.9=57, 8331/3.0=54...(25) HD3 LYS 80 - H ALA 57 far 0 78 0 - 6.4-10.1 HG3 ARG 63 - H ALA 57 far 0 85 0 - 9.2-11.7 HD2 LYS 26 - H ALA 57 far 0 98 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 8328 from nnoeabs.peaks (1.12, 8.36, 122.32 ppm; 5.12 A): 2 out of 2 assignments used, quality = 0.85: QG2 THR 55 + H ALA 57 OK 63 63 100 100 4.8-5.4 4.0/6746=78, 4.0/6723=60...(11) QG1 VAL 53 + H ALA 57 OK 60 60 100 100 3.6-4.2 3.2/6742=73...(14) Violated in 0 structures by 0.00 A. Peak 8329 from nnoeabs.peaks (0.96, 8.36, 122.32 ppm; 5.11 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 69 + H ALA 57 OK 100 100 100 100 4.4-5.5 8614/2.9=96, ~8616=50...(15) QG2 VAL 81 + H ALA 57 OK 88 89 100 99 4.4-5.4 8903/6742=61...(12) QG2 VAL 69 + H ALA 57 OK 86 87 100 99 5.4-6.3 ~8614=67, 8616/2.9=64...(14) QG1 VAL 81 - H ALA 57 far 5 100 5 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 8343 from nnoeabs.peaks (4.02, 8.36, 122.32 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 74 + H ALA 57 OK 97 97 100 100 4.0-4.8 8749/2.9=90...(16) HA ALA 61 - H ALA 57 far 0 100 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8344 from nnoeabs.peaks (4.20, 8.36, 122.32 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: HB THR 55 + H ALA 57 OK 99 100 100 99 4.8-5.4 1825/6746=75...(10) HA ALA 77 + H ALA 57 OK 99 99 100 100 4.2-4.7 2.1/8327=95, ~8337=55...(18) Violated in 0 structures by 0.00 A. Peak 8348 from nnoeabs.peaks (7.16, 8.36, 122.32 ppm; 5.42 A): 3 out of 4 assignments used, quality = 1.00: QD TYR 60 + H ALA 57 OK 99 99 100 100 4.2-4.7 8349/3.0=96, ~1877=57...(16) QD PHE 74 + H ALA 57 OK 89 89 100 100 4.7-5.8 3.7/8343=71, ~8353=62...(15) HZ PHE 74 + H ALA 57 OK 87 90 100 97 5.8-6.8 ~8353=62, ~8761=44...(10) HD2 HIS 23 - H ALA 57 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 8360 from nnoeabs.peaks (2.11, 7.36, 99.78 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.97: QE MET 27 + H GLY 58 OK 97 97 100 100 3.3-4.0 7563=96, 7582/6763=63...(14) HB2 MET 27 - H GLY 58 far 0 83 0 - 6.3-7.5 Violated in 1 structures by 0.00 A. Peak 8361 from nnoeabs.peaks (1.68, 7.36, 99.78 ppm; 5.76 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 77 + H GLY 58 OK 97 97 100 100 4.1-4.7 8327/6761=93...(6) HG3 ARG 63 - H GLY 58 far 0 89 0 - 8.2-10.5 HD3 LYS 80 - H GLY 58 far 0 83 0 - 8.3-12.2 HD2 LYS 26 - H GLY 58 far 0 97 0 - 8.4-14.1 HB2 LYS 26 - H GLY 58 far 0 97 0 - 9.4-12.0 HD3 LYS 26 - H GLY 58 far 0 96 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 8362 from nnoeabs.peaks (1.39, 7.36, 99.78 ppm; 5.71 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 61 + H GLY 58 OK 100 100 100 100 4.3-5.0 1981/3.0=93, 1894/3.0=88...(14) HB3 LEU 20 - H GLY 58 far 0 73 0 - 8.7-12.9 HG3 LYS 26 - H GLY 58 far 0 97 0 - 9.0-13.3 HG2 LYS 80 - H GLY 58 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 8363 from nnoeabs.peaks (0.99, 7.36, 99.78 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.96: QG2 VAL 69 + H GLY 58 OK 96 96 100 100 3.7-4.6 8618/3.0=81, 8617/3.0=77...(15) QD1 LEU 29 - H GLY 58 far 0 97 0 - 7.9-9.8 QG1 VAL 81 - H GLY 58 far 0 71 0 - 8.6-9.8 QG1 VAL 50 - H GLY 58 far 0 99 0 - 8.9-10.1 QG2 ILE 19 - H GLY 58 far 0 97 0 - 9.4-11.4 HG13 ILE 38 - H GLY 58 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8370 from nnoeabs.peaks (8.45, 7.61, 121.49 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.87: H GLU 56 + H MET 59 OK 87 87 100 100 4.7-5.1 3.0/6770=87...(12) H ARG 63 - H MET 59 far 4 87 5 - 6.0-6.6 Violated in 20 structures by 0.15 A. Peak 8374 from nnoeabs.peaks (1.16, 7.61, 121.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 55 + H MET 59 OK 98 98 100 100 3.7-4.6 8282=89, 4.0/8370=65...(10) QG2 VAL 53 - H MET 59 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8416 from nnoeabs.peaks (1.70, 7.98, 121.09 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.99: HG3 ARG 63 + H TYR 60 OK 99 99 100 100 4.3-6.3 8412/3.0=82, ~8493=46...(15) HB2 MET 76 + H TYR 60 OK 27 93 50 58 6.0-8.3 8789/6801=34...(4) HD3 LYS 80 - H TYR 60 poor 20 100 20 - 6.4-10.8 Violated in 9 structures by 0.10 A. Peak 8417 from nnoeabs.peaks (1.39, 7.98, 121.09 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 61 + H TYR 60 OK 100 100 100 100 4.2-4.4 6817/6802=88, 8424=85...(13) HG2 LYS 80 - H TYR 60 far 0 100 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 8419 from nnoeabs.peaks (2.92, 7.98, 121.09 ppm; 5.43 A): 0 out of 3 assignments used, quality = 0.00: HE2 LYS 80 - H TYR 60 lone 3 85 40 7 6.1-10.6 2716/6796=5 HE3 LYS 80 - H TYR 60 far 0 99 0 - 7.8-11.7 HB2 CYS 54 - H TYR 60 far 0 93 0 - 9.3-11.2 Violated in 20 structures by 1.73 A. Peak 8446 from nnoeabs.peaks (0.96, 7.21, 120.45 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 69 + H ALA 61 OK 98 98 100 100 4.5-5.2 8609/6817=78...(18) QG1 VAL 69 + H ALA 61 OK 91 97 95 99 4.2-5.6 8613/6817=44, ~8609=43...(19) QG2 VAL 81 - H ALA 61 far 0 68 0 - 8.6-10.0 Violated in 19 structures by 0.18 A. Peak 8447 from nnoeabs.peaks (1.74, 7.21, 120.45 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.79: HB2 LEU 62 + H ALA 61 OK 79 100 80 99 4.6-6.2 4.0/6818=65, 4.6/6840=40...(15) HB3 LEU 62 - H ALA 61 poor 20 100 20 - 4.6-6.4 HB2 MET 76 - H ALA 61 far 0 83 0 - 6.4-7.7 Violated in 20 structures by 0.70 A. Peak 8448 from nnoeabs.peaks (1.62, 7.21, 120.45 ppm; 5.48 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 62 + H ALA 61 OK 99 99 100 100 4.2-5.5 6832/6818=91...(12) HG2 ARG 66 + H ALA 61 OK 85 100 85 100 4.7-8.4 ~8998=58, ~8999=57...(19) HG3 ARG 66 + H ALA 61 OK 25 99 25 100 4.6-7.9 ~8998=58, ~8999=57...(19) HB3 MET 76 - H ALA 61 far 10 100 10 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 8449 from nnoeabs.peaks (1.87, 7.21, 120.45 ppm; 5.32 A): 2 out of 3 assignments used, quality = 0.99: HB3 GLU 64 + H ALA 61 OK 90 95 100 95 4.3-5.4 ~1979=56, 1980/3.0=43...(9) HB3 ARG 66 + H ALA 61 OK 85 100 85 100 4.6-7.0 8998/6817=95...(13) HB3 GLU 72 - H ALA 61 far 0 99 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 8450 from nnoeabs.peaks (2.90, 7.21, 120.45 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.89: HB3 ASP 73 + H ALA 61 OK 89 100 90 99 4.7-6.8 8721/6805=59...(12) HE2 LYS 80 - H ALA 61 far 0 99 0 - 8.2-13.3 HB2 HIS 68 - H ALA 61 far 0 99 0 - 8.8-10.7 HB3 HIS 68 - H ALA 61 far 0 98 0 - 9.1-10.9 HB2 CYS 54 - H ALA 61 far 0 96 0 - 9.7-11.8 HE3 LYS 80 - H ALA 61 far 0 85 0 - 9.9-14.4 Violated in 16 structures by 0.47 A. Peak 8452 from nnoeabs.peaks (0.43, 7.21, 120.45 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 57 + H ALA 61 OK 99 99 100 100 4.7-5.2 8338/2.9=84, 2.1/6805=83...(11) Violated in 2 structures by 0.00 A. Peak 8483 from nnoeabs.peaks (1.85, 7.71, 118.08 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.94: HB3 GLU 64 + H LEU 62 OK 87 98 100 89 4.5-5.4 6872/6860=58...(5) HG2 ARG 63 + H LEU 62 OK 54 60 100 89 3.7-5.5 4.7/6842=63, 3.9/6827=30...(7) HB3 ARG 66 - H LEU 62 poor 17 83 20 - 4.5-7.4 HB3 GLU 56 - H LEU 62 far 0 98 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 8484 from nnoeabs.peaks (1.94, 7.71, 118.08 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.76: QE MET 59 + H LEU 62 OK 76 100 80 96 4.5-6.7 1901/6823=78...(5) HB2 ARG 65 - H LEU 62 far 0 97 0 - 8.1-8.5 HB VAL 69 - H LEU 62 far 0 100 0 - 8.2-9.3 HB2 GLU 56 - H LEU 62 far 0 83 0 - 8.2-9.3 Violated in 10 structures by 0.51 A. Peak 8485 from nnoeabs.peaks (0.99, 7.71, 118.08 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 69 + H LEU 62 OK 93 95 100 98 4.7-6.2 8609/6828=92...(6) Violated in 17 structures by 0.24 A. Peak 8486 from nnoeabs.peaks (8.12, 8.43, 120.76 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.79: H ARG 65 + H ARG 63 OK 79 81 100 98 3.8-4.3 8510=62, 6877/6862=57...(14) Violated in 15 structures by 0.11 A. Peak 8490 from nnoeabs.peaks (1.40, 8.43, 120.76 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 61 + H ARG 63 OK 97 97 100 100 4.6-5.0 8427=91, 6828/6842=85...(14) Violated in 5 structures by 0.02 A. Peak 8491 from nnoeabs.peaks (2.53, 8.43, 120.76 ppm; 5.12 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 64 + H ARG 63 OK 98 99 100 99 3.7-5.9 6874/6862=87...(9) HG2 MET 59 + H ARG 63 OK 27 99 30 90 5.3-7.2 3.7/6838=71...(7) HG2 MET 27 - H ARG 63 far 0 97 0 - 9.3-11.9 HG3 MET 27 - H ARG 63 far 0 95 0 - 9.6-13.1 HG3 MET 76 - H ARG 63 far 0 99 0 - 9.9-13.2 Violated in 2 structures by 0.02 A. Peak 8496 from nnoeabs.peaks (1.58, 7.34, 116.80 ppm; 4.76 A): 2 out of 2 assignments used, quality = 0.73: HG2 ARG 65 + H GLU 64 OK 49 71 70 98 4.3-6.5 3.9/8498=63, 4.9/6875=63...(9) HG3 ARG 65 + H GLU 64 OK 47 68 70 98 4.5-6.4 3.9/8498=63, 4.9/6875=63...(10) Violated in 2 structures by 0.00 A. Peak 8497 from nnoeabs.peaks (1.40, 7.34, 116.80 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 61 + H GLU 64 OK 97 97 100 100 4.3-4.8 2.1/1978=93...(13) Violated in 0 structures by 0.00 A. Peak 8498 from nnoeabs.peaks (3.86, 7.34, 116.80 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.94: HA ARG 65 + H GLU 64 OK 94 95 100 100 4.4-4.5 3.0/6875=83, 8511=81...(9) HA3 GLY 58 - H GLU 64 far 0 87 0 - 7.2-8.8 HA GLU 56 - H GLU 64 far 0 76 0 - 9.5-10.7 Violated in 20 structures by 0.24 A. Peak 8508 from nnoeabs.peaks (8.21, 7.34, 116.80 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.96: H ARG 66 + H GLU 64 OK 96 97 100 99 3.4-4.6 6892/6875=68...(12) Violated in 16 structures by 0.36 A. Peak 8510 from nnoeabs.peaks (8.43, 8.10, 115.90 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H ARG 63 + H ARG 65 OK 100 100 100 100 3.8-4.3 6862/6875=81, 8486=81...(14) Violated in 0 structures by 0.00 A. Peak 8514 from nnoeabs.peaks (7.36, 8.20, 118.00 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.80: H GLU 64 + H ARG 66 OK 68 68 100 99 3.4-4.6 8508=66, 4.6/6890=59...(12) HE ARG 66 + H ARG 66 OK 39 87 45 99 5.2-6.3 8555/3.0=61, 5.0/6901=52...(11) H GLY 58 - H ARG 66 far 0 100 0 - 9.2-10.1 Violated in 1 structures by 0.00 A. Peak 8515 from nnoeabs.peaks (7.39, 7.38, 83.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HE ARG 66 + HE ARG 66 OK 96 96 - 100 Peak 8518 from nnoeabs.peaks (4.01, 7.38, 83.22 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.90: HA ALA 61 + HE ARG 66 OK 90 100 90 100 3.3-6.7 2.1/8527=65...(11) HA THR 30 - HE ARG 66 far 0 89 0 - 9.0-13.0 HA ARG 63 - HE ARG 66 far 0 97 0 - 9.2-11.1 HA PHE 74 - HE ARG 66 far 0 96 0 - 9.3-14.3 Violated in 14 structures by 0.69 A. Peak 8519 from nnoeabs.peaks (3.34, 7.38, 83.22 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 66 + HE ARG 66 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 8520 from nnoeabs.peaks (3.20, 7.38, 83.22 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.90: * HD2 ARG 66 + HE ARG 66 OK 90 90 100 100 2.8-2.9 2.9=100 HD3 ARG 65 - HE ARG 66 far 4 89 5 - 5.3-9.4 HD2 ARG 65 - HE ARG 66 far 0 78 0 - 6.4-10.2 HD3 ARG 63 - HE ARG 66 far 0 92 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 8521 from nnoeabs.peaks (2.52, 7.38, 83.22 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.25: HG3 GLU 64 + HE ARG 66 OK 25 100 25 100 2.4-8.3 3.0/8522=83, 3.0/8997=78...(7) HG3 MET 76 - HE ARG 66 far 5 97 5 - 6.4-13.8 Violated in 18 structures by 1.89 A. Peak 8522 from nnoeabs.peaks (2.39, 7.38, 83.22 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.79: HB2 GLU 64 + HE ARG 66 OK 79 100 80 99 3.5-5.8 8996=72, 1.8/8997=69...(11) HG3 GLU 72 - HE ARG 66 far 0 99 0 - 5.8-11.9 Violated in 17 structures by 0.65 A. Peak 8523 from nnoeabs.peaks (2.27, 7.38, 83.22 ppm; 5.70 A): 1 out of 1 assignment used, quality = 0.61: HG2 GLU 64 + HE ARG 66 OK 61 93 65 100 3.7-8.5 1.8/8521=95, 3.0/8522=94...(6) Violated in 18 structures by 1.29 A. Peak 8524 from nnoeabs.peaks (1.85, 7.38, 83.22 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.92: HB3 ARG 66 + HE ARG 66 OK 78 83 100 95 2.3-4.6 1.8/8525=50, 5.0=46...(13) HB3 GLU 64 + HE ARG 66 OK 63 98 65 99 3.6-6.2 8997=74, 1.8/8522=71...(13) HB3 GLU 72 - HE ARG 66 far 0 60 0 - 6.4-12.3 HG2 ARG 63 - HE ARG 66 far 0 60 0 - 7.6-11.2 Violated in 13 structures by 0.05 A. Peak 8525 from nnoeabs.peaks (1.78, 7.38, 83.22 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.98: HB2 ARG 66 + HE ARG 66 OK 98 99 100 100 2.1-4.6 5.0=89, 1.8/8524=53...(11) QE MET 76 - HE ARG 66 far 5 99 5 - 6.0-13.7 Violated in 0 structures by 0.00 A. Peak 8526 from nnoeabs.peaks (1.62, 7.38, 83.22 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 66 + HE ARG 66 OK 100 100 100 100 2.2-3.6 3.9=100 HG3 ARG 66 + HE ARG 66 OK 99 99 100 100 2.2-3.6 3.9=100 HB3 MET 76 - HE ARG 66 far 0 100 0 - 8.4-15.1 HG LEU 62 - HE ARG 66 far 0 99 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 8527 from nnoeabs.peaks (1.40, 7.38, 83.22 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 61 + HE ARG 66 OK 97 97 100 100 3.6-6.5 2.1/8518=88, 8998/5.0=72...(9) Violated in 12 structures by 0.25 A. Peak 8528 from nnoeabs.peaks (1.27, 7.38, 83.22 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 70 + HE ARG 66 OK 99 99 100 100 3.4-6.7 8649=99, 8655/2.9=76...(7) QG2 THR 30 - HE ARG 66 far 5 97 5 - 6.3-10.4 Violated in 5 structures by 0.20 A. Peak 8529 from nnoeabs.peaks (4.03, 8.10, 115.90 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 63 + H ARG 65 OK 99 100 100 99 3.6-3.9 3.6/6875=71, 8487=64...(12) HA ALA 61 + H ARG 65 OK 83 85 100 98 4.2-5.4 2.1/8425=49...(13) Violated in 0 structures by 0.00 A. Peak 8530 from nnoeabs.peaks (4.14, 8.10, 115.90 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 62 + H ARG 65 OK 99 100 100 100 3.4-4.0 8465=78, 8532/6883=53...(13) HA TYR 60 - H ARG 65 far 0 100 0 - 6.2-7.1 Violated in 9 structures by 0.05 A. Peak 8536 from nnoeabs.peaks (0.88, 8.10, 115.90 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + H ARG 65 OK 86 87 100 99 4.8-5.8 3.9/8530=76...(6) QD1 LEU 62 + H ARG 65 OK 64 100 65 98 6.2-6.8 3.9/8530=76, ~8537=49...(6) Violated in 13 structures by 0.11 A. Peak 8538 from nnoeabs.peaks (1.74, 8.10, 115.90 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + H ARG 65 OK 99 100 100 99 5.3-5.8 3.0/8530=81, 4.6/8510=51...(13) HB3 LEU 62 + H ARG 65 OK 98 99 100 99 4.9-6.1 3.0/8530=81, 4.6/8510=51...(10) Violated in 19 structures by 0.18 A. Peak 8540 from nnoeabs.peaks (1.40, 8.20, 118.00 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 61 + H ARG 66 OK 99 99 100 100 3.1-3.9 2.1/8542=80...(13) Violated in 0 structures by 0.00 A. Peak 8542 from nnoeabs.peaks (4.01, 8.20, 118.00 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 61 + H ARG 66 OK 100 100 100 100 2.9-4.1 8430=66, 2.1/8540=64...(15) HA ARG 63 - H ARG 66 far 0 96 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 8543 from nnoeabs.peaks (4.14, 8.20, 118.00 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 62 + H ARG 66 OK 99 100 100 99 2.9-3.8 8466=87, 8530/6890=57...(6) HA TYR 60 - H ARG 66 far 0 100 0 - 6.7-7.9 HA ASP 73 - H ARG 66 far 0 81 0 - 8.5-11.1 HB THR 30 - H ARG 66 far 0 81 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8561 from nnoeabs.peaks (1.40, 8.25, 117.57 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 61 + H VAL 67 OK 98 98 100 100 3.7-4.6 8998/6912=93...(8) Violated in 0 structures by 0.00 A. Peak 8581 from nnoeabs.peaks (4.58, 7.50, 116.49 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + H HIS 68 OK 100 100 100 100 3.2-3.6 6910/6921=82...(10) Violated in 0 structures by 0.00 A. Peak 8582 from nnoeabs.peaks (4.03, 7.50, 116.49 ppm; 5.95 A): 2 out of 2 assignments used, quality = 0.98: HA ALA 61 + H HIS 68 OK 93 93 100 100 6.0-7.4 2.1/8596=96...(8) HA THR 30 + H HIS 68 OK 75 99 90 84 5.6-7.9 7674/6.0=55, 8586/4.0=40 Violated in 5 structures by 0.08 A. Peak 8583 from nnoeabs.peaks (3.14, 7.50, 116.49 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASP 73 - H HIS 68 far 0 99 0 - 7.3-9.2 Violated in 20 structures by 3.21 A. Peak 8594 from nnoeabs.peaks (1.80, 7.50, 116.49 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.93: HB2 ARG 66 + H HIS 68 OK 93 93 100 99 4.2-5.4 3.0/8581=62...(9) HB2 ARG 31 - H HIS 68 far 0 90 0 - 9.1-12.8 Violated in 20 structures by 0.57 A. Peak 8595 from nnoeabs.peaks (1.63, 7.50, 116.49 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.93: HG3 ARG 66 + H HIS 68 OK 89 100 90 99 4.7-6.6 3.0/8594=70, 3.9/8581=59...(9) HG2 ARG 66 + H HIS 68 OK 35 100 35 99 4.5-6.5 3.0/8594=70, 3.9/8581=59...(9) HG LEU 62 - H HIS 68 far 0 100 0 - 7.0-11.4 HG3 ARG 31 - H HIS 68 far 0 99 0 - 9.9-12.7 Violated in 18 structures by 0.39 A. Peak 8596 from nnoeabs.peaks (1.40, 7.50, 116.49 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 61 + H HIS 68 OK 98 98 100 100 4.2-5.0 9029/6921=70...(14) Violated in 1 structures by 0.01 A. Peak 8601 from nnoeabs.peaks (0.97, 7.50, 116.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 69 + H HIS 68 OK 98 99 100 100 4.6-5.0 8631/3.0=83...(10) QG1 VAL 69 + H HIS 68 OK 95 96 100 99 6.4-6.6 4.0/6935=67, ~8631=58...(11) Violated in 0 structures by 0.00 A. Peak 8605 from nnoeabs.peaks (1.40, 8.56, 123.59 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 61 + H VAL 69 OK 98 98 100 100 3.9-4.8 8428=93, 8609/2322=84...(12) HG LEU 35 - H VAL 69 far 0 89 0 - 9.1-11.2 HG3 LYS 26 - H VAL 69 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 8627 from nnoeabs.peaks (2.75, 8.56, 123.59 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 28 + H VAL 69 OK 100 100 100 100 3.0-4.2 1.8/8628=84, 7605=83...(8) HB2 PHE 74 - H VAL 69 far 0 99 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 8628 from nnoeabs.peaks (3.02, 8.56, 123.59 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASN 28 + H VAL 69 OK 98 99 100 99 3.3-5.5 7597/6936=76...(12) HB2 TYR 60 - H VAL 69 far 0 100 0 - 8.7-11.3 Violated in 3 structures by 0.08 A. Peak 8629 from nnoeabs.peaks (1.27, 8.56, 123.59 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.99: QG2 THR 70 + H VAL 69 OK 93 98 100 95 4.3-4.9 8652/3.0=60, 6954/4.6=36...(11) QG2 THR 30 + H VAL 69 OK 84 97 90 96 3.9-6.4 4.0/8633=58...(15) Violated in 2 structures by 0.00 A. Peak 8630 from nnoeabs.peaks (2.08, 8.56, 123.59 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.89: QE MET 27 + H VAL 69 OK 89 89 100 100 4.6-5.4 7572=87, 8615/4.0=78...(10) HB2 GLU 72 - H VAL 69 far 0 60 0 - 9.3-10.8 Violated in 5 structures by 0.03 A. Peak 8633 from nnoeabs.peaks (8.19, 8.56, 123.59 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.97: H THR 30 + H VAL 69 OK 97 97 100 100 3.3-5.7 7675=83, 6354/9001=71...(14) H ARG 66 - H VAL 69 far 0 92 0 - 7.0-8.0 H SER 24 - H VAL 69 far 0 73 0 - 9.8-11.5 Violated in 17 structures by 0.53 A. Peak 8634 from nnoeabs.peaks (7.25, 8.56, 123.59 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.92: HD22 ASN 28 + H VAL 69 OK 74 100 75 99 3.0-7.3 3.5/8628=74...(6) QE PHE 74 + H VAL 69 OK 71 90 80 98 4.6-7.6 8641/4.0=75...(9) H ILE 33 - H VAL 69 far 0 99 0 - 7.9-9.6 Violated in 6 structures by 0.25 A. Peak 8645 from nnoeabs.peaks (7.84, 9.72, 119.11 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.98: H ASP 73 + H THR 70 OK 98 98 100 100 3.2-4.1 8739=98, 7012/8654=68...(9) Violated in 0 structures by 0.00 A. Peak 8646 from nnoeabs.peaks (7.48, 9.72, 119.11 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: H PHE 74 + H THR 70 OK 100 100 100 100 4.0-5.0 8743=91, 7014/8739=82...(8) H HIS 68 + H THR 70 OK 65 76 100 85 5.7-6.7 8596/8657=45...(6) Violated in 0 structures by 0.00 A. Peak 8650 from nnoeabs.peaks (4.97, 9.72, 119.11 ppm; 4.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 8653 from nnoeabs.peaks (4.14, 9.72, 119.11 ppm; 5.22 A): 2 out of 5 assignments used, quality = 1.00: HA ASP 73 + H THR 70 OK 96 96 100 100 4.5-5.7 3.0/8654=93, 2.9/8739=87...(6) HB THR 30 + H THR 70 OK 94 96 100 99 3.7-6.4 9019/3.0=87, 7677/4.6=49...(9) HA TYR 60 - H THR 70 far 0 99 0 - 8.7-11.0 HA LEU 62 - H THR 70 far 0 100 0 - 8.9-10.2 HA ARG 31 - H THR 70 far 0 87 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8654 from nnoeabs.peaks (3.13, 9.72, 119.11 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 73 + H THR 70 OK 98 100 100 98 2.1-4.2 8741=63, 1.8/8742=52...(11) HB3 PHE 74 - H THR 70 far 0 100 0 - 6.8-8.1 Violated in 14 structures by 0.33 A. Peak 8657 from nnoeabs.peaks (1.39, 9.72, 119.11 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 61 + H THR 70 OK 100 100 100 100 3.4-4.6 8429=86, 8607/6948=73...(13) HG LEU 35 - H THR 70 far 0 73 0 - 8.9-10.7 Violated in 5 structures by 0.03 A. Peak 8658 from nnoeabs.peaks (2.90, 9.72, 119.11 ppm; 4.04 A): 3 out of 4 assignments used, quality = 1.00: HB3 ASP 73 + H THR 70 OK 99 99 100 100 2.1-3.2 1.8/8654=87, 8742=83...(11) HB2 HIS 68 + H THR 70 OK 49 98 70 71 4.7-6.1 6937/4.6=22, 8593/4.0=16...(12) HB3 HIS 68 + H THR 70 OK 31 97 45 70 4.7-7.0 6937/4.6=22, 8593/4.0=16...(12) HB2 CYS 54 - H THR 70 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 8663 from nnoeabs.peaks (7.16, 9.12, 121.25 ppm; 6.01 A): 1 out of 4 assignments used, quality = 0.92: QD PHE 74 + H GLN 71 OK 92 92 100 100 5.1-6.2 8662/3.0=92, ~2360=70...(12) H LYS 37 - H GLN 71 far 0 65 0 - 9.0-10.4 QD TYR 60 - H GLN 71 far 0 99 0 - 9.1-10.3 HZ PHE 74 - H GLN 71 far 0 93 0 - 9.2-10.6 Violated in 4 structures by 0.03 A. Peak 8665 from nnoeabs.peaks (9.21, 6.51, 109.14 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.99: H ASN 34 + HE21 GLN 71 OK 99 99 100 100 2.6-4.6 7756=91, 8666/1.7=69...(8) Violated in 2 structures by 0.01 A. Peak 8666 from nnoeabs.peaks (9.22, 8.18, 109.14 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.92: H ASN 34 + HE22 GLN 71 OK 92 92 100 100 2.7-4.4 7756/1.7=83, 7753=58...(13) Violated in 0 structures by 0.00 A. Peak 8667 from nnoeabs.peaks (6.78, 6.51, 109.14 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.93: H ILE 38 + HE21 GLN 71 OK 93 93 100 100 3.3-5.6 7872=91, 6499/8705=62...(10) Violated in 8 structures by 0.31 A. Peak 8668 from nnoeabs.peaks (7.20, 6.51, 109.14 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.97: H LYS 37 + HE21 GLN 71 OK 97 97 100 100 3.1-5.1 7850=97, 6478/7872=81...(11) Violated in 0 structures by 0.00 A. Peak 8669 from nnoeabs.peaks (6.79, 8.18, 109.14 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.71: H ILE 38 + HE22 GLN 71 OK 71 71 100 100 3.7-4.9 8667/1.7=89, 5.0/8709=67...(14) Violated in 0 structures by 0.00 A. Peak 8670 from nnoeabs.peaks (4.03, 9.12, 121.25 ppm; 5.82 A): 2 out of 6 assignments used, quality = 1.00: HA ILE 33 + H GLN 71 OK 100 100 100 100 3.1-4.5 1002/8677=93...(14) HA THR 30 + H GLN 71 OK 96 100 100 96 6.3-7.2 3.0/7677=79, 3.2/6960=43...(8) HA PHE 74 - H GLN 71 poor 20 99 20 - 7.3-8.0 HA2 GLY 32 - H GLN 71 poor 12 96 45 29 5.4-8.6 8674/6963=16...(3) HA ALA 61 - H GLN 71 far 0 78 0 - 9.6-11.1 HB3 SER 24 - H GLN 71 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8671 from nnoeabs.peaks (4.14, 9.12, 121.25 ppm; 5.67 A): 2 out of 3 assignments used, quality = 1.00: HB THR 30 + H GLN 71 OK 96 96 100 100 3.8-5.6 7677=95, 9019/3.6=87...(9) HA ASP 73 + H GLN 71 OK 91 96 100 95 6.6-7.0 2.9/6969=79, ~8664=46...(5) HA ARG 31 - H GLN 71 far 0 87 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 8676 from nnoeabs.peaks (1.12, 9.12, 121.25 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.96: HG12 ILE 33 + H GLN 71 OK 96 96 100 100 3.1-4.4 2.1/8677=88, 7696=79...(21) Violated in 0 structures by 0.00 A. Peak 8677 from nnoeabs.peaks (0.90, 9.12, 121.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 33 + H GLN 71 OK 100 100 100 100 3.0-3.9 7701=76, 8682/3.0=59...(21) QD1 LEU 41 - H GLN 71 far 0 99 0 - 7.9-8.8 Violated in 6 structures by 0.04 A. Peak 8678 from nnoeabs.peaks (1.51, 9.12, 121.25 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 33 + H GLN 71 OK 100 100 100 100 2.3-5.1 7698=100, 2.1/8677=97...(20) Violated in 1 structures by 0.01 A. Peak 8679 from nnoeabs.peaks (2.05, 9.12, 121.25 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.96: HB2 GLU 72 + H GLN 71 OK 96 100 100 96 4.5-5.1 6996/6968=89...(4) Violated in 0 structures by 0.00 A. Peak 8687 from nnoeabs.peaks (1.66, 6.51, 109.14 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 37 + HE21 GLN 71 OK 96 100 100 96 1.9-4.6 8689/1.7=41, 7847=30...(16) HB2 LYS 37 + HE21 GLN 71 OK 96 100 100 96 3.1-4.6 7847=30, 4.1/8667=30...(16) QB ALA 77 - HE21 GLN 71 far 0 100 0 - 8.4-11.2 Violated in 8 structures by 0.08 A. Peak 8688 from nnoeabs.peaks (1.59, 6.51, 109.14 ppm; 3.95 A): 3 out of 7 assignments used, quality = 1.00: HD2 LYS 37 + HE21 GLN 71 OK 94 100 100 94 2.4-5.1 8690/1.7=41, 3.5/8687=29...(11) HD3 LYS 37 + HE21 GLN 71 OK 82 87 100 94 3.8-5.3 8690/1.7=33, 3.5/8687=29...(12) HG12 ILE 38 + HE21 GLN 71 OK 68 68 100 100 2.3-5.3 2.1/8705=73, 1.8/8704=55...(15) HB3 LEU 35 - HE21 GLN 71 far 0 97 0 - 6.2-8.9 HG3 LYS 21 - HE21 GLN 71 far 0 100 0 - 8.6-11.8 HB3 LEU 29 - HE21 GLN 71 far 0 100 0 - 9.2-11.0 HG LEU 20 - HE21 GLN 71 far 0 63 0 - 9.9-12.9 Violated in 1 structures by 0.01 A. Peak 8689 from nnoeabs.peaks (1.66, 8.18, 109.14 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.96: HB3 LYS 37 + HE22 GLN 71 OK 91 100 95 96 2.0-5.5 8687/1.7=39, ~8687=26...(16) HB2 LYS 37 + HE22 GLN 71 OK 61 99 65 95 3.0-5.6 8687/1.7=39, ~8687=26...(15) QB ALA 77 - HE22 GLN 71 far 0 99 0 - 8.0-9.9 Violated in 9 structures by 0.24 A. Peak 8690 from nnoeabs.peaks (1.59, 8.18, 109.14 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.98: HD2 LYS 37 + HE22 GLN 71 OK 92 100 100 92 2.0-5.4 3.5/8689=34, 8688/1.7=30...(12) HD3 LYS 37 + HE22 GLN 71 OK 72 78 100 92 3.7-5.2 3.5/8689=34, 8688/1.7=26...(14) HB3 LEU 35 - HE22 GLN 71 far 0 99 0 - 6.3-8.7 HG3 LYS 21 - HE22 GLN 71 far 0 100 0 - 8.5-11.9 HB3 LEU 29 - HE22 GLN 71 far 0 100 0 - 8.5-10.9 Violated in 2 structures by 0.03 A. Peak 8691 from nnoeabs.peaks (2.58, 8.18, 109.14 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.98: HB3 ASN 34 + HE22 GLN 71 OK 96 97 100 100 2.6-5.2 7760/1.7=68, 1.8/8692=67...(9) HG3 GLU 75 + HE22 GLN 71 OK 38 99 40 96 4.4-7.9 8783/8709=56...(11) Violated in 10 structures by 0.11 A. Peak 8692 from nnoeabs.peaks (2.99, 8.18, 109.14 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASN 34 + HE22 GLN 71 OK 97 97 100 100 2.4-4.3 8694/1.7=89, 7754=69...(9) Violated in 0 structures by 0.00 A. Peak 8693 from nnoeabs.peaks (2.58, 6.51, 109.14 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASN 34 + HE21 GLN 71 OK 99 99 100 100 2.1-4.4 7760=90, 1.8/8694=82...(9) HG3 GLU 75 + HE21 GLN 71 OK 23 97 25 96 5.6-8.8 7902/8705=57...(8) Violated in 0 structures by 0.00 A. Peak 8694 from nnoeabs.peaks (2.99, 6.51, 109.14 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASN 34 + HE21 GLN 71 OK 96 97 100 100 1.9-5.3 7757=91, 1.8/7760=69...(9) Violated in 1 structures by 0.05 A. Peak 8704 from nnoeabs.peaks (0.99, 6.51, 109.14 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.75: HG13 ILE 38 + HE21 GLN 71 OK 75 100 75 100 3.7-6.5 2.1/8705=91, 1.8/7865=72...(14) QD1 LEU 29 - HE21 GLN 71 far 0 100 0 - 7.8-10.5 QG1 VAL 50 - HE21 GLN 71 far 0 100 0 - 9.8-12.4 Violated in 12 structures by 0.71 A. Peak 8705 from nnoeabs.peaks (0.58, 6.51, 109.14 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 38 + HE21 GLN 71 OK 99 99 100 100 1.9-4.7 7867=69, 7870/1.7=69...(17) QD1 LEU 35 - HE21 GLN 71 far 0 90 0 - 6.1-8.8 Violated in 6 structures by 0.13 A. Peak 8706 from nnoeabs.peaks (1.29, 8.18, 109.14 ppm; 5.25 A): 3 out of 3 assignments used, quality = 0.97: HG2 LYS 37 + HE22 GLN 71 OK 93 93 100 100 1.9-5.5 3.0/8689=55, 3.0/8690=50...(16) QG2 THR 30 + HE22 GLN 71 OK 41 97 55 77 5.9-9.0 7736/7695=27...(9) QG2 VAL 78 + HE22 GLN 71 OK 38 96 45 88 6.0-8.1 8860/8709=74...(8) Violated in 0 structures by 0.00 A. Peak 8707 from nnoeabs.peaks (0.99, 8.18, 109.14 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 38 + HE22 GLN 71 OK 100 100 100 100 3.1-5.4 2.1/8709=97, 8704/1.7=89...(21) QD1 LEU 29 - HE22 GLN 71 far 0 97 0 - 7.3-10.3 QG2 VAL 69 - HE22 GLN 71 far 0 96 0 - 9.2-11.3 QG1 VAL 50 - HE22 GLN 71 far 0 99 0 - 9.5-11.4 Violated in 3 structures by 0.02 A. Peak 8708 from nnoeabs.peaks (0.89, 8.18, 109.14 ppm; 5.24 A): 3 out of 4 assignments used, quality = 0.99: QD1 ILE 33 + HE22 GLN 71 OK 92 92 100 100 3.5-6.4 8682/5.4=58, 7729/4.6=56...(18) QD1 LEU 41 + HE22 GLN 71 OK 81 100 100 81 3.9-5.5 7897/8709=29...(9) QD2 LEU 41 + HE22 GLN 71 OK 30 76 60 66 5.5-7.2 7897/8709=20, ~7984=18...(9) QG1 VAL 78 - HE22 GLN 71 far 0 92 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 8709 from nnoeabs.peaks (0.57, 8.18, 109.14 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 38 + HE22 GLN 71 OK 99 99 100 100 1.9-3.3 7870=84, 8705/1.7=68...(26) QD1 LEU 35 - HE22 GLN 71 far 0 63 0 - 5.6-8.6 Violated in 0 structures by 0.00 A. Peak 8710 from nnoeabs.peaks (1.32, 6.51, 109.14 ppm; 6.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8711 from nnoeabs.peaks (4.98, 8.51, 117.93 ppm; 5.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 8714 from nnoeabs.peaks (1.27, 8.51, 117.93 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 70 + H GLU 72 OK 94 97 100 98 4.3-4.7 4.0/6968=61, 2.1/9014=54...(9) QG2 THR 30 + H GLU 72 OK 86 99 100 87 4.8-5.7 8647=37, 6960/6968=28...(10) HG2 LYS 37 - H GLU 72 far 0 100 0 - 7.5-9.7 QG2 VAL 78 - H GLU 72 far 0 99 0 - 8.2-9.1 Violated in 5 structures by 0.01 A. Peak 8717 from nnoeabs.peaks (0.92, 8.51, 117.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 33 + H GLU 72 OK 95 96 100 100 4.6-5.6 7728/3.6=82...(8) QD1 LEU 41 - H GLU 72 far 0 76 0 - 7.0-7.8 Violated in 2 structures by 0.01 A. Peak 8735 from nnoeabs.peaks (7.17, 7.83, 121.42 ppm; 5.39 A): 2 out of 4 assignments used, quality = 0.99: QD TYR 60 + H ASP 73 OK 93 100 95 98 5.7-6.9 8736/2.9=89...(8) QD PHE 74 + H ASP 73 OK 82 83 100 99 4.8-5.8 4.5/7014=79, 4.5/7015=62...(8) HD2 HIS 23 - H GLU 49 far 0 92 0 - 7.5-9.3 HZ PHE 74 - H ASP 73 far 0 85 0 - 8.9-9.8 Violated in 2 structures by 0.00 A. Peak 8739 from nnoeabs.peaks (9.72, 7.83, 121.42 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: H THR 70 + H ASP 73 OK 100 100 100 100 3.2-4.1 8645=85, 8654/7012=64...(9) Violated in 1 structures by 0.00 A. Peak 8743 from nnoeabs.peaks (9.72, 7.48, 116.03 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: H THR 70 + H PHE 74 OK 100 100 100 100 4.0-5.0 8739/7014=86...(8) Violated in 0 structures by 0.00 A. Peak 8745 from nnoeabs.peaks (1.97, 7.48, 116.03 ppm; 5.86 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 75 + H PHE 74 OK 99 100 100 99 5.3-6.4 4.0/7037=92, 4.1/7054=63...(7) HG2 GLU 75 + H PHE 74 OK 98 99 100 99 3.9-6.4 5.0/7037=80...(6) HB2 LEU 20 - H PHE 74 far 0 73 0 - 8.5-10.6 HB3 LYS 80 - H PHE 74 far 0 63 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8746 from nnoeabs.peaks (0.95, 7.48, 116.03 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 69 + H PHE 74 OK 100 100 100 100 2.8-3.5 8640=74, 8614/8748=62...(13) QG2 VAL 69 + H PHE 74 OK 59 83 75 95 5.4-6.0 2.1/8640=61, 4.3/8743=38...(11) QG2 VAL 81 - H PHE 74 far 0 92 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 8747 from nnoeabs.peaks (0.57, 7.48, 116.03 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 38 + H PHE 74 OK 100 100 100 100 3.6-4.2 8777/7037=72...(15) QD1 LEU 35 - H PHE 74 far 4 78 5 - 6.2-8.4 QG1 VAL 67 - H PHE 74 far 0 89 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 8748 from nnoeabs.peaks (0.43, 7.48, 116.03 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 57 + H PHE 74 OK 99 99 100 100 3.1-3.6 8749/3.0=82, 8354=77...(16) Violated in 0 structures by 0.00 A. Peak 8770 from nnoeabs.peaks (7.17, 8.62, 119.55 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.73: QD PHE 74 + H GLU 75 OK 73 73 100 100 4.4-4.6 4.5=100 QD TYR 60 - H GLU 75 far 0 100 0 - 6.7-7.6 H LYS 37 - H GLU 75 far 0 87 0 - 7.8-9.1 HZ PHE 74 - H GLU 75 far 0 76 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 8776 from nnoeabs.peaks (0.89, 8.62, 119.55 ppm; 5.04 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 41 + H GLU 75 OK 99 100 100 99 3.7-4.9 7976/7048=69...(15) QD1 ILE 33 + H GLU 75 OK 78 93 100 83 4.6-5.6 8682/7033=59...(4) QD2 LEU 41 + H GLU 75 OK 39 73 60 89 5.7-7.1 ~7978=33, 1416/7046=25...(9) QG1 VAL 78 + H GLU 75 OK 32 93 35 99 6.3-7.0 ~2489=59, ~8785=58...(12) Violated in 0 structures by 0.00 A. Peak 8777 from nnoeabs.peaks (0.58, 8.62, 119.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 38 + H GLU 75 OK 100 100 100 100 1.9-2.8 7871=59, 8779/3.0=58...(25) QD1 LEU 35 - H GLU 75 far 0 85 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 8787 from nnoeabs.peaks (1.67, 8.62, 119.55 ppm; 5.44 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 77 + H GLU 75 OK 100 100 100 100 4.8-5.2 2462/3.6=93...(12) HB3 LYS 37 - H GLU 75 far 10 100 10 - 6.6-9.4 HB2 LYS 37 - H GLU 75 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 8798 from nnoeabs.peaks (1.28, 8.00, 123.42 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 78 + H ALA 77 OK 100 100 100 100 3.7-4.5 7097/7091=86...(15) QG2 THR 70 - H ALA 77 far 0 81 0 - 8.9-9.6 QG2 THR 30 - H ALA 77 far 0 100 0 - 9.6-10.7 HG2 LYS 37 - H ALA 77 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8799 from nnoeabs.peaks (1.10, 8.00, 123.42 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 53 + H ALA 77 OK 100 100 100 100 3.7-4.4 8228/7083=99, 8252=99...(18) HG12 ILE 33 - H ALA 77 far 0 92 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 8800 from nnoeabs.peaks (0.92, 8.00, 123.42 ppm; 5.60 A): 3 out of 4 assignments used, quality = 0.99: QG1 VAL 78 + H ALA 77 OK 93 93 100 100 5.9-6.1 2.1/8798=92, 4.0/7091=87...(13) QG2 VAL 81 + H ALA 77 OK 75 87 100 87 5.1-5.6 8904/2.9=41, 8906/3.0=36...(9) QD1 LEU 41 + H ALA 77 OK 61 71 100 87 5.2-6.7 2608/8798=38...(8) QD1 ILE 33 - H ALA 77 far 0 93 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 8801 from nnoeabs.peaks (0.42, 8.00, 123.42 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + H ALA 77 OK 100 100 100 100 3.4-4.0 8337/7083=94...(14) Violated in 0 structures by 0.00 A. Peak 8802 from nnoeabs.peaks (1.95, 8.00, 123.42 ppm; 5.48 A): 5 out of 8 assignments used, quality = 1.00: HB3 LYS 80 + H ALA 77 OK 100 100 100 100 4.8-5.5 2646/3.0=91, ~2634=67...(14) HG2 GLU 75 + H ALA 77 OK 85 87 100 98 4.4-6.4 5.0/7075=75, 4.1/7074=66...(8) HB2 GLU 56 + H ALA 77 OK 71 71 100 100 4.1-5.5 ~8318=66, ~8829=61...(23) HB2 GLU 75 + H ALA 77 OK 68 68 100 99 5.6-6.2 4.1/7075=88, 3.0/7074=78...(8) HB VAL 81 + H ALA 77 OK 26 95 30 93 6.9-7.3 ~8904=34, ~8906=29...(11) QE MET 59 - H ALA 77 far 5 97 5 - 6.9-10.2 QE MET 82 - H ALA 77 far 0 76 0 - 7.0-10.7 HB VAL 69 - H ALA 77 far 0 100 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 8826 from nnoeabs.peaks (7.17, 8.00, 123.42 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 60 + H ALA 77 OK 100 100 100 100 4.4-5.1 2.2/8827=88...(15) QD PHE 74 + H ALA 77 OK 69 71 100 97 4.7-5.8 3.7/7072=69...(11) HZ PHE 74 - H ALA 77 far 0 73 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8827 from nnoeabs.peaks (6.60, 8.00, 123.42 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 60 + H ALA 77 OK 99 100 100 99 2.8-4.8 8406/7083=65...(15) Violated in 4 structures by 0.11 A. Peak 8830 from nnoeabs.peaks (1.12, 8.60, 118.91 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.73: QG1 VAL 53 + H VAL 78 OK 73 73 100 100 2.5-3.3 8857/7097=70...(18) Violated in 0 structures by 0.00 A. Peak 8831 from nnoeabs.peaks (1.18, 8.60, 118.91 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 53 + H VAL 78 OK 83 83 100 100 3.5-4.4 2.1/8830=89, 8249=81...(18) QG2 THR 55 - H VAL 78 far 0 65 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 8832 from nnoeabs.peaks (1.47, 8.60, 118.91 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 79 + H VAL 78 OK 99 100 100 99 4.2-4.5 7111/7105=84...(15) HG3 LYS 80 - H VAL 78 far 0 87 0 - 7.1-8.2 QB ALA 45 - H VAL 78 far 0 99 0 - 7.2-8.8 QB ALA 39 - H VAL 78 far 0 60 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 8833 from nnoeabs.peaks (1.95, 8.60, 118.91 ppm; 5.34 A): 5 out of 7 assignments used, quality = 1.00: HB3 LYS 80 + H VAL 78 OK 98 100 100 99 4.8-5.6 2646/3.6=81...(8) HG2 GLU 75 + H VAL 78 OK 90 92 100 97 5.4-6.7 4.1/7088=73, 5.0/7089=59...(10) HB VAL 81 + H VAL 78 OK 89 90 100 98 4.9-5.3 2730/3.0=67...(11) HB2 GLU 75 + H VAL 78 OK 75 76 100 99 5.2-5.7 3.0/7088=86, 4.1/7089=69...(12) HB2 GLU 56 + H VAL 78 OK 46 63 100 73 5.4-6.6 2578/3.6=37, 4.4/8845=25...(6) QE MET 82 - H VAL 78 far 3 68 5 - 5.1-8.5 QE MET 59 - H VAL 78 far 0 95 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 8845 from nnoeabs.peaks (8.37, 8.60, 118.91 ppm; 5.78 A): 2 out of 3 assignments used, quality = 1.00: H ALA 57 + H VAL 78 OK 97 98 100 99 5.7-6.2 8327/3.6=92, 8344/3.6=40...(7) H VAL 81 + H VAL 78 OK 97 97 100 100 4.6-4.7 2590/3.0=87...(12) H GLU 40 - H VAL 78 far 0 81 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 8863 from nnoeabs.peaks (1.68, 7.29, 119.63 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 77 + H ALA 79 OK 92 92 100 100 4.4-4.8 3.6/7105=85, 4.3/7102=76...(12) HD3 LYS 80 - H ALA 79 far 5 90 5 - 6.4-7.2 HD2 LYS 84 - H ALA 79 far 0 85 0 - 7.4-12.8 HD3 LYS 84 - H ALA 79 far 0 83 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 8864 from nnoeabs.peaks (1.95, 7.29, 119.63 ppm; 5.03 A): 4 out of 6 assignments used, quality = 1.00: HB3 LYS 80 + H ALA 79 OK 98 98 100 100 4.5-4.8 2647/7119=81...(14) HB VAL 81 + H ALA 79 OK 79 83 100 95 5.1-5.6 3.9/7113=59, 2730/3.6=51...(10) HB2 GLU 75 + H ALA 79 OK 75 85 100 88 4.6-6.3 3.0/7101=64...(11) HG2 GLU 75 + H ALA 79 OK 63 97 75 87 4.8-7.4 2507/7101=55...(9) QE MET 59 - H ALA 79 far 0 89 0 - 8.6-12.6 HG3 PRO 43 - H ALA 79 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8865 from nnoeabs.peaks (2.08, 7.29, 119.63 ppm; 5.89 A): 3 out of 5 assignments used, quality = 1.00: HB2 MET 82 + H ALA 79 OK 99 99 100 100 4.8-7.0 2616/3.0=91, ~2766=61...(7) HB3 GLU 75 + H ALA 79 OK 54 57 100 94 5.1-6.8 3.0/7101=82, 1.8/8864=23...(7) HB2 LEU 41 + H ALA 79 OK 52 60 95 91 5.3-7.5 7969/4.3=48, 3.1/7108=41...(9) HB ILE 38 - H ALA 79 far 0 73 0 - 8.7-9.9 HG2 PRO 43 - H ALA 79 far 0 83 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8875 from nnoeabs.peaks (0.95, 7.69, 116.91 ppm; 4.28 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 81 + H LYS 80 OK 95 96 100 100 3.6-4.2 2743/7131=71...(15) QG1 VAL 81 + H LYS 80 OK 67 97 70 98 5.6-5.9 4.0/7131=62, 4.1/7132=51...(10) QG1 VAL 69 - H LYS 80 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8879 from nnoeabs.peaks (3.74, 7.69, 116.91 ppm; 5.26 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 81 + H LYS 80 OK 99 99 100 100 4.9-5.3 3.0/7131=96, 3.6/7132=80...(8) HA GLU 75 + H LYS 80 OK 32 92 45 77 6.3-7.2 7101/7119=54, 7088/7117=49 HA ALA 57 - H LYS 80 far 0 89 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 8885 from nnoeabs.peaks (7.51, 8.38, 118.75 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: H GLN 83 + H VAL 81 OK 100 100 100 100 3.4-4.1 7171/7158=98...(9) Violated in 0 structures by 0.00 A. Peak 8896 from nnoeabs.peaks (1.16, 8.38, 118.75 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 53 + H VAL 81 OK 100 100 100 100 3.8-4.7 8905/2743=85...(14) QG2 THR 55 - H VAL 81 far 0 97 0 - 8.6-9.6 Violated in 1 structures by 0.01 A. Peak 8908 from nnoeabs.peaks (1.17, 8.34, 114.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 53 + H MET 82 OK 90 90 100 100 3.8-5.2 8901/4.1=81...(11) Violated in 0 structures by 0.00 A. Peak 8909 from nnoeabs.peaks (1.47, 8.34, 114.84 ppm; 5.06 A): 3 out of 3 assignments used, quality = 1.00: QB ALA 79 + H MET 82 OK 99 100 100 99 4.5-5.4 2.1/2615=95, 3.6/7132=75...(8) QB ALA 45 + H MET 82 OK 88 98 95 95 4.9-6.6 8914/2791=49...(8) HG3 LYS 80 + H MET 82 OK 45 81 70 80 5.3-7.0 5.0/7132=57...(6) Violated in 0 structures by 0.00 A. Peak 8927 from nnoeabs.peaks (4.08, 7.50, 119.07 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.92: HA LYS 80 + H GLN 83 OK 92 93 100 99 3.2-4.1 8882=87, 3.6/8885=48...(11) HA MET 76 - H GLN 83 far 0 100 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 8928 from nnoeabs.peaks (3.74, 7.50, 119.07 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 81 + H GLN 83 OK 100 100 100 100 3.6-4.5 3.6/7171=87, 7377=86...(8) HA GLU 75 - H GLN 83 far 0 97 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8935 from nnoeabs.peaks (1.45, 7.50, 119.07 ppm; 4.98 A): 4 out of 5 assignments used, quality = 0.98: QB ALA 79 + H GLN 83 OK 76 78 100 97 4.4-5.5 2.1/8874=70, 4.5/8927=56...(12) HG3 LYS 80 + H GLN 83 OK 67 100 80 84 4.9-7.0 3.8/8927=64...(8) HG3 LYS 84 + H GLN 83 OK 54 92 70 85 3.7-7.1 4.9/7185=59, 2.9/8553=23...(8) HG2 LYS 84 + H GLN 83 OK 54 92 70 84 4.0-7.3 4.9/7185=59, 2.9/8553=23...(6) QB ALA 45 - H GLN 83 far 5 90 5 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 8936 from nnoeabs.peaks (0.95, 7.50, 119.07 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 81 + H GLN 83 OK 95 97 100 98 4.9-5.3 4.1/7171=71, 3.2/8928=57...(9) QG1 VAL 81 + H GLN 83 OK 95 96 100 99 4.5-5.2 4.1/7171=71, 8890/3.6=59...(12) Violated in 0 structures by 0.00 A. Peak 8947 from nnoeabs.peaks (1.27, 7.83, 121.42 ppm; 4.29 A): 2 out of 6 assignments used, quality = 0.95: QG2 THR 70 + H ASP 73 OK 91 97 100 94 4.2-4.6 4.0/8739=53, 8648=40...(9) QG2 THR 30 + H ASP 73 OK 49 99 65 76 5.4-6.3 8648=29, 8714/7005=26...(8) HD3 LYS 51 - H GLU 49 far 3 54 5 - 5.3-9.5 QG2 VAL 78 - H ASP 73 far 0 99 0 - 7.2-8.2 QG2 VAL 78 - H GLU 49 far 0 94 0 - 8.3-9.7 HG2 LYS 37 - H ASP 73 far 0 100 0 - 8.7-11.3 Violated in 6 structures by 0.02 A. Peak 8950 from nnoeabs.peaks (7.33, 7.33, 82.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 36 + HE ARG 36 OK 100 100 - 100 Peak 8953 from nnoeabs.peaks (3.21, 7.33, 82.80 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 36 + HE ARG 36 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8954 from nnoeabs.peaks (3.07, 7.33, 82.80 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: * HD2 ARG 36 + HE ARG 36 OK 99 99 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8955 from nnoeabs.peaks (1.84, 7.33, 82.80 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.99: HB2 ARG 36 + HE ARG 36 OK 99 99 100 100 2.6-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 8956 from nnoeabs.peaks (1.53, 7.33, 82.80 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 36 + HE ARG 36 OK 99 99 100 100 2.2-3.6 3.8=100 HG3 ARG 36 + HE ARG 36 OK 99 99 100 100 2.3-3.9 3.8=100 QB ALA 15 - HE ARG 36 far 0 63 0 - 7.5-13.3 HG13 ILE 33 - HE ARG 36 far 0 63 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 9001 from nnoeabs.peaks (4.75, 8.56, 123.59 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.91: HA LEU 29 + H VAL 69 OK 91 100 100 91 2.4-3.7 9000/6942=46...(11) HB THR 70 - H VAL 69 far 0 83 0 - 7.0-7.3 HA SER 24 - H VAL 69 far 0 98 0 - 7.5-8.9 Violated in 2 structures by 0.00 A. Peak 9013 from nnoeabs.peaks (4.81, 8.18, 116.29 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.55: HA THR 70 + H THR 30 OK 55 92 100 60 3.0-4.5 9019/915=42, 3.2/920=17...(5) HA ASN 34 - H THR 30 far 0 97 0 - 7.9-9.3 Violated in 13 structures by 0.35 A. Peak 9014 from nnoeabs.peaks (4.76, 8.51, 117.93 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.70: HB THR 70 + H GLU 72 OK 53 100 100 53 3.1-3.6 4.4/6968=35, 2.1/8647=25 HA THR 70 + H GLU 72 OK 35 60 100 59 4.4-4.9 3.6/6968=46, 3.2/8647=21 HA LEU 29 - H GLU 72 far 0 92 0 - 8.7-9.8 Violated in 2 structures by 0.00 A. Peak 9044 from nnoeabs.peaks (2.16, 6.81, 112.35 ppm; 6.50 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLN 83 + HE21 GLN 83 OK 97 97 100 100 3.3-5.3 4.6=100 HB3 GLN 83 + HE21 GLN 83 OK 97 97 100 100 2.0-4.6 4.6=100 HB3 MET 59 - HD21 ASN 28 far 0 48 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 9050 from nnoeabs.peaks (1.43, 8.21, 120.81 ppm; 6.50 A): 3 out of 3 assignments used, quality = 1.00: QB ALA 39 + H LEU 20 OK 96 97 100 99 4.1-4.9 7443/420=77, 7929/259=36...(15) HB3 ARG 16 + H LEU 20 OK 71 73 100 97 5.5-6.5 3.0/7316=64, 4.3/6156=36...(12) HG LEU 35 + H LEU 20 OK 63 97 80 82 6.6-8.4 ~7433=62, 9049/6167=27...(5) Violated in 0 structures by 0.00 A. Peak 2 from cnoeabs.peaks (4.64, 4.64, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 3 + HA HIS 3 OK 100 100 - 100 Peak 3 from cnoeabs.peaks (3.18, 4.64, 55.78 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 3 + HA HIS 3 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4 from cnoeabs.peaks (3.10, 4.64, 55.78 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 3 + HA HIS 3 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6 from cnoeabs.peaks (8.27, 4.64, 55.78 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 4 + HA HIS 3 OK 100 100 100 100 2.1-3.6 3.6=100 H ALA 48 - HA HIS 3 far 0 65 0 - 6.7-34.0 Violated in 0 structures by 0.00 A. Peak 7 from cnoeabs.peaks (4.64, 3.18, 29.77 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 3 + HB2 HIS 3 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 46 - HB2 HIS 3 far 0 95 0 - 8.4-32.7 Violated in 0 structures by 0.00 A. Peak 8 from cnoeabs.peaks (3.18, 3.18, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 3 + HB2 HIS 3 OK 100 100 - 100 Peak 9 from cnoeabs.peaks (3.10, 3.18, 29.77 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 3 + HB2 HIS 3 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10 from cnoeabs.peaks (7.07, 3.18, 29.77 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 3 + HB2 HIS 3 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 12 from cnoeabs.peaks (4.64, 3.10, 29.77 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 3 + HB3 HIS 3 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 46 - HB3 HIS 3 far 0 95 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 13 from cnoeabs.peaks (3.18, 3.10, 29.77 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 3 + HB3 HIS 3 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 14 from cnoeabs.peaks (3.10, 3.10, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 3 + HB3 HIS 3 OK 100 100 - 100 Peak 15 from cnoeabs.peaks (7.07, 3.10, 29.77 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 3 + HB3 HIS 3 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 17 from cnoeabs.peaks (4.42, 3.71, 50.13 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HD2 PRO 11 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 18 from cnoeabs.peaks (2.25, 3.71, 50.13 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 11 + HD2 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 ARG 16 - HD2 PRO 11 poor 20 73 35 76 4.6-10.7 66/2.3=20, ~8566=19...(14) HG3 GLU 49 - HD2 PRO 11 far 0 78 0 - 6.6-21.5 HB VAL 50 - HD2 PRO 11 far 0 68 0 - 6.9-16.7 HB3 MET 42 - HD2 PRO 11 far 0 65 0 - 7.3-17.9 Violated in 0 structures by 0.00 A. Peak 19 from cnoeabs.peaks (1.89, 3.71, 50.13 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 11 + HD2 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 QE MET 42 - HD2 PRO 11 far 0 87 0 - 7.3-15.1 HB2 PRO 43 - HD2 PRO 11 far 0 85 0 - 9.6-19.6 Violated in 0 structures by 0.00 A. Peak 20 from cnoeabs.peaks (1.78, 3.71, 50.13 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 11 + HD2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 49 - HD2 PRO 11 far 0 100 0 - 8.4-18.9 Violated in 0 structures by 0.00 A. Peak 21 from cnoeabs.peaks (1.95, 3.71, 50.13 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 11 + HD2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 13 - HD2 PRO 11 far 0 83 0 - 7.9-11.7 QE MET 82 - HD2 PRO 11 far 0 71 0 - 8.1-20.4 HB3 HIS 4 - HD2 PRO 11 far 0 63 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 22 from cnoeabs.peaks (3.71, 3.71, 50.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 11 + HD2 PRO 11 OK 100 100 - 100 Peak 23 from cnoeabs.peaks (4.03, 3.71, 50.13 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 11 + HD2 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 44 - HD2 PRO 11 far 0 83 0 - 4.7-18.6 HA ALA 48 - HD2 PRO 11 far 0 97 0 - 6.4-18.6 Violated in 0 structures by 0.00 A. Peak 25 from cnoeabs.peaks (4.42, 4.03, 50.13 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HD3 PRO 11 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 26 from cnoeabs.peaks (2.25, 4.03, 50.13 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 11 + HD3 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 ARG 16 + HD3 PRO 11 OK 23 73 40 78 4.2-10.7 66/2.3=21, ~8566=21...(14) HG3 GLU 49 - HD3 PRO 11 far 4 78 5 - 6.4-20.1 HB VAL 50 - HD3 PRO 11 far 0 68 0 - 6.7-16.9 HB3 MET 42 - HD3 PRO 11 far 0 65 0 - 7.3-17.7 Violated in 0 structures by 0.00 A. Peak 27 from cnoeabs.peaks (1.89, 4.03, 50.13 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 11 + HD3 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 QE MET 42 - HD3 PRO 11 far 0 87 0 - 6.9-15.1 HB2 PRO 43 - HD3 PRO 11 far 0 85 0 - 8.0-19.7 HB2 HIS 4 - HD3 PRO 11 far 0 83 0 - 8.4-20.6 Violated in 0 structures by 0.00 A. Peak 28 from cnoeabs.peaks (1.78, 4.03, 50.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 11 + HD3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 49 - HD3 PRO 11 far 0 100 0 - 7.5-18.5 Violated in 0 structures by 0.00 A. Peak 29 from cnoeabs.peaks (1.95, 4.03, 50.13 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 11 + HD3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 82 - HD3 PRO 11 far 0 71 0 - 7.4-20.1 HG2 GLU 13 - HD3 PRO 11 far 0 83 0 - 7.9-11.7 HB3 HIS 4 - HD3 PRO 11 far 0 63 0 - 8.8-20.7 Violated in 0 structures by 0.00 A. Peak 30 from cnoeabs.peaks (3.71, 4.03, 50.13 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 11 + HD3 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 19 - HD3 PRO 11 far 0 78 0 - 8.4-15.0 HA ALA 39 - HD3 PRO 11 far 0 95 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 31 from cnoeabs.peaks (4.03, 4.03, 50.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 11 + HD3 PRO 11 OK 100 100 - 100 Peak 33 from cnoeabs.peaks (4.42, 4.42, 62.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HA PRO 11 OK 100 100 - 100 Peak 34 from cnoeabs.peaks (2.25, 4.42, 62.65 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 11 + HA PRO 11 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 16 - HA PRO 11 poor 15 73 20 - 4.3-8.4 HB VAL 50 - HA PRO 11 far 0 68 0 - 8.2-15.0 HB3 MET 42 - HA PRO 11 far 0 65 0 - 9.7-15.4 HG3 GLU 49 - HA PRO 11 far 0 78 0 - 10.0-20.3 Violated in 0 structures by 0.00 A. Peak 35 from cnoeabs.peaks (1.89, 4.42, 62.65 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 11 + HA PRO 11 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 HIS 4 - HA PRO 11 far 0 83 0 - 7.7-23.6 QE MET 42 - HA PRO 11 far 0 87 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 36 from cnoeabs.peaks (1.78, 4.42, 62.65 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 11 + HA PRO 11 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 37 from cnoeabs.peaks (1.95, 4.42, 62.65 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 11 + HA PRO 11 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 GLU 13 - HA PRO 11 far 4 83 5 - 5.9-9.9 HB3 HIS 4 - HA PRO 11 far 0 63 0 - 8.1-23.9 Violated in 0 structures by 0.00 A. Peak 38 from cnoeabs.peaks (3.71, 4.42, 62.65 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 11 + HA PRO 11 OK 100 100 100 100 3.6-4.1 3.6=100 HA ILE 19 - HA PRO 11 far 0 78 0 - 7.7-13.9 Violated in 0 structures by 0.00 A. Peak 39 from cnoeabs.peaks (4.03, 4.42, 62.65 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 11 + HA PRO 11 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 44 - HA PRO 11 far 0 83 0 - 6.9-16.0 HA ALA 48 - HA PRO 11 far 0 97 0 - 8.6-18.1 Violated in 0 structures by 0.00 A. Peak 40 from cnoeabs.peaks (8.55, 4.42, 62.65 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HA PRO 11 OK 100 100 100 100 2.2-2.7 6011=100, 7251/8959=39...(4) Violated in 0 structures by 0.00 A. Peak 41 from cnoeabs.peaks (4.42, 2.25, 31.60 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HB2 PRO 11 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 42 from cnoeabs.peaks (2.25, 2.25, 31.60 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 11 + HB2 PRO 11 OK 100 100 - 100 HG2 GLN 71 + HG2 GLN 71 OK 78 78 - 100 HB VAL 78 + HB VAL 78 OK 43 43 - 100 Peak 43 from cnoeabs.peaks (1.89, 2.25, 31.60 ppm; 2.76 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PRO 11 + HB2 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 71 + HG2 GLN 71 OK 77 85 100 91 2.2-2.9 3.0=78, 3.0/2353=27...(8) QE MET 42 - HB VAL 78 far 4 45 10 - 4.1-6.0 HB3 GLU 72 - HG2 GLN 71 far 0 80 0 - 4.4-6.3 HB3 LYS 84 - HB VAL 78 far 0 46 0 - 6.7-12.7 QE MET 42 - HB2 PRO 11 far 0 87 0 - 7.2-13.6 HB ILE 33 - HG2 GLN 71 far 0 84 0 - 7.3-8.8 HB2 HIS 4 - HB2 PRO 11 far 0 83 0 - 7.6-22.3 QE MET 42 - HG2 GLN 71 far 0 73 0 - 9.1-12.1 HB3 GLU 72 - HB VAL 78 far 0 50 0 - 9.6-10.8 HB2 PRO 43 - HB VAL 78 far 0 43 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 44 from cnoeabs.peaks (1.78, 2.25, 31.60 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 11 + HB2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 76 - HB VAL 78 far 3 58 5 - 5.2-8.3 HB2 LYS 84 - HB VAL 78 far 0 55 0 - 6.8-12.9 QE MET 76 - HG2 GLN 71 far 0 89 0 - 7.6-9.6 HB3 GLU 49 - HB VAL 78 far 0 58 0 - 8.4-10.2 HB3 GLU 49 - HB2 PRO 11 far 0 100 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 45 from cnoeabs.peaks (1.95, 2.25, 31.60 ppm; 3.54 A): 3 out of 14 assignments used, quality = 1.00: * HG3 PRO 11 + HB2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 75 + HG2 GLN 71 OK 42 77 65 84 2.5-5.9 9007/1.8=39, ~9008=35...(12) HB2 GLU 75 + HB VAL 78 OK 29 36 95 85 4.3-5.1 3.0/2489=43, ~8785=26...(14) HB2 GLU 75 - HG2 GLN 71 poor 16 60 35 76 3.5-6.4 ~9008=26, ~9007=25...(12) HG2 GLU 13 - HB2 PRO 11 far 4 83 5 - 4.0-10.3 QE MET 82 - HB VAL 78 far 2 34 5 - 3.7-7.4 HB VAL 81 - HB VAL 78 far 0 49 0 - 5.4-5.9 HG2 GLU 75 - HB VAL 78 far 0 47 0 - 5.4-6.8 HB3 LYS 80 - HB VAL 78 far 0 58 0 - 6.5-7.0 HB2 GLU 56 - HB VAL 78 far 0 31 0 - 7.8-9.1 HB3 HIS 4 - HB2 PRO 11 far 0 63 0 - 8.4-22.6 HG3 PRO 43 - HB VAL 78 far 0 56 0 - 8.6-10.4 HB VAL 69 - HG2 GLN 71 far 0 88 0 - 8.8-10.7 HB3 ARG 36 - HG2 GLN 71 far 0 63 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 46 from cnoeabs.peaks (3.71, 2.25, 31.60 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: * HD2 PRO 11 + HB2 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 HA GLU 75 + HB VAL 78 OK 53 53 100 100 2.7-3.7 2489=82, 8785/2.1=71...(15) HA GLU 75 - HG2 GLN 71 poor 16 84 30 64 4.7-7.2 2486/8784=23...(9) HA ALA 39 - HB VAL 78 far 0 51 0 - 6.4-8.2 HA ILE 19 - HB2 PRO 11 far 0 78 0 - 6.8-12.2 HA VAL 81 - HB VAL 78 far 0 45 0 - 7.8-8.2 HA ALA 39 - HB2 PRO 11 far 0 95 0 - 8.8-15.3 HA ALA 39 - HG2 GLN 71 far 0 81 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 47 from cnoeabs.peaks (4.03, 2.25, 31.60 ppm; 4.83 A): 3 out of 8 assignments used, quality = 1.00: * HD3 PRO 11 + HB2 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 HA ILE 33 + HG2 GLN 71 OK 88 90 100 98 4.7-6.3 7721/3.0=76, 7720/1.8=67...(9) HA ALA 79 + HB VAL 78 OK 58 58 100 100 4.0-4.4 8851/2.1=85, 3.0/7107=77...(13) HA PHE 74 - HB VAL 78 poor 15 58 25 - 6.1-7.0 HA PHE 74 - HG2 GLN 71 far 0 90 0 - 6.5-8.4 HA ALA 48 - HB2 PRO 11 far 0 97 0 - 6.9-17.0 HA3 GLY 44 - HB2 PRO 11 far 0 83 0 - 7.1-16.4 HA2 GLY 32 - HG2 GLN 71 far 0 88 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 48 from cnoeabs.peaks (8.55, 2.25, 31.60 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 12 + HB2 PRO 11 OK 100 100 100 100 2.0-4.4 4.3=100 H LEU 35 - HG2 GLN 71 far 0 88 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 49 from cnoeabs.peaks (4.42, 1.89, 31.60 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HB3 PRO 11 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 50 from cnoeabs.peaks (2.25, 1.89, 31.60 ppm; 2.85 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 11 + HB3 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 16 - HB3 PRO 11 poor 11 73 30 51 2.0-8.7 4.1/7290=17, 3.0/8566=11...(11) HB VAL 50 - HB3 PRO 11 far 0 68 0 - 5.8-15.1 HB3 MET 42 - HB3 PRO 11 far 0 65 0 - 7.6-15.7 HG3 GLU 49 - HB3 PRO 11 far 0 78 0 - 8.9-20.9 Violated in 0 structures by 0.00 A. Peak 51 from cnoeabs.peaks (1.89, 1.89, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 11 + HB3 PRO 11 OK 100 100 - 100 Peak 52 from cnoeabs.peaks (1.78, 1.89, 31.60 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 11 + HB3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 49 - HB3 PRO 11 far 0 100 0 - 9.0-18.0 Violated in 0 structures by 0.00 A. Peak 53 from cnoeabs.peaks (1.95, 1.89, 31.60 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 11 + HB3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 13 - HB3 PRO 11 far 0 83 0 - 5.3-10.3 HB3 HIS 4 - HB3 PRO 11 far 0 63 0 - 8.7-23.6 QE MET 82 - HB3 PRO 11 far 0 71 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 54 from cnoeabs.peaks (3.71, 1.89, 31.60 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 11 + HB3 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 HA ILE 19 - HB3 PRO 11 far 12 78 15 - 6.3-13.4 HA ALA 39 - HB3 PRO 11 far 0 95 0 - 8.1-14.7 Violated in 0 structures by 0.00 A. Peak 55 from cnoeabs.peaks (4.03, 1.89, 31.60 ppm; 5.55 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 11 + HB3 PRO 11 OK 100 100 100 100 3.0-4.0 3.0=100 HA ALA 48 - HB3 PRO 11 far 5 97 5 - 6.3-18.6 HA3 GLY 44 - HB3 PRO 11 far 0 83 0 - 7.1-17.1 Violated in 0 structures by 0.00 A. Peak 56 from cnoeabs.peaks (8.55, 1.89, 31.60 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HB3 PRO 11 OK 100 100 100 100 2.0-4.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 57 from cnoeabs.peaks (4.42, 1.78, 27.19 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HG2 PRO 11 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 58 from cnoeabs.peaks (2.25, 1.78, 27.19 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 11 + HG2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 ARG 16 + HG2 PRO 11 OK 23 73 45 70 3.4-9.5 9016/7404=17, 66/1.8=16...(16) HB VAL 50 - HG2 PRO 11 far 10 68 15 - 4.7-15.1 HG3 GLU 49 - HG2 PRO 11 far 0 78 0 - 6.4-19.0 HB3 MET 42 - HG2 PRO 11 far 0 65 0 - 7.2-16.7 Violated in 0 structures by 0.00 A. Peak 59 from cnoeabs.peaks (1.89, 1.78, 27.19 ppm; 2.89 A): 3 out of 9 assignments used, quality = 1.00: * HB3 PRO 11 + HG2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 ARG 25 + HG3 ARG 25 OK 40 41 100 99 2.4-3.0 2.9=95, 3.0/632=17...(20) HB2 ARG 25 + HG2 ARG 25 OK 37 37 100 99 2.3-3.0 2.9=95, 3.0/632=17...(20) QE MET 42 - HG2 PRO 11 far 0 87 0 - 6.1-14.0 HB2 HIS 4 - HG2 ARG 25 far 0 54 0 - 7.7-29.3 HB2 HIS 4 - HG3 ARG 25 far 0 59 0 - 8.8-29.8 HB ILE 33 - HG2 ARG 25 far 0 68 0 - 8.8-14.3 HB2 HIS 4 - HG2 PRO 11 far 0 83 0 - 9.5-20.7 HB ILE 33 - HG3 ARG 25 far 0 73 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 60 from cnoeabs.peaks (1.78, 1.78, 27.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 11 + HG2 PRO 11 OK 100 100 - 100 HG3 ARG 25 + HG3 ARG 25 OK 67 67 - 100 HG2 ARG 25 + HG2 ARG 25 OK 58 58 - 100 Peak 61 from cnoeabs.peaks (1.95, 1.78, 27.19 ppm; 2.91 A): 3 out of 8 assignments used, quality = 1.00: * HG3 PRO 11 + HG2 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 25 + HG3 ARG 25 OK 42 43 100 99 2.4-3.0 2.9=97, 3.0/632=17...(19) HB2 ARG 25 + HG2 ARG 25 OK 39 39 100 99 2.3-3.0 2.9=97, 3.0/632=17...(19) HG2 GLU 13 - HG2 PRO 11 far 0 83 0 - 5.8-11.6 QE MET 82 - HG2 PRO 11 far 0 71 0 - 8.3-19.4 HB3 HIS 4 - HG2 ARG 25 far 0 39 0 - 8.8-29.2 HB3 HIS 4 - HG2 PRO 11 far 0 63 0 - 9.7-21.0 HB VAL 69 - HG2 ARG 25 far 0 72 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 62 from cnoeabs.peaks (3.71, 1.78, 27.19 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 11 + HG2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 19 - HG2 PRO 11 far 0 78 0 - 6.7-13.9 HA ILE 19 - HG3 ARG 25 far 0 55 0 - 6.9-10.2 HA ILE 19 - HG2 ARG 25 far 0 51 0 - 6.9-10.4 HA ALA 39 - HG2 PRO 11 far 0 95 0 - 8.5-16.2 Violated in 0 structures by 0.00 A. Peak 63 from cnoeabs.peaks (4.03, 1.78, 27.19 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 11 + HG2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HA ALA 48 - HG2 PRO 11 far 10 97 10 - 5.0-16.8 HA3 GLY 44 - HG2 PRO 11 far 0 83 0 - 5.8-17.6 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (4.42, 1.95, 27.19 ppm; 6.21 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 11 + HG3 PRO 11 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 66 from cnoeabs.peaks (2.25, 1.95, 27.19 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 11 + HG3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 ARG 16 + HG3 PRO 11 OK 30 73 60 67 2.1-10.4 ~8566=15, 58/1.8=15...(15) HB VAL 50 - HG3 PRO 11 far 7 68 10 - 5.1-16.0 HB3 MET 42 - HG3 PRO 11 far 0 65 0 - 6.1-17.1 HG3 GLU 49 - HG3 PRO 11 far 0 78 0 - 7.0-20.5 Violated in 0 structures by 0.00 A. Peak 67 from cnoeabs.peaks (1.89, 1.95, 27.19 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 11 + HG3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 42 - HG3 PRO 11 far 0 87 0 - 5.4-14.9 HB2 PRO 43 - HG3 PRO 11 far 0 85 0 - 9.0-18.3 HB2 HIS 4 - HG3 PRO 11 far 0 83 0 - 9.3-21.8 Violated in 7 structures by 0.01 A. Peak 68 from cnoeabs.peaks (1.78, 1.95, 27.19 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 11 + HG3 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 49 - HG3 PRO 11 far 0 100 0 - 7.0-17.6 Violated in 0 structures by 0.00 A. Peak 69 from cnoeabs.peaks (1.95, 1.95, 27.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 11 + HG3 PRO 11 OK 100 100 - 100 Peak 70 from cnoeabs.peaks (3.71, 1.95, 27.19 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 11 + HG3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HA ALA 39 - HG3 PRO 11 far 0 95 0 - 7.5-17.1 HA ILE 19 - HG3 PRO 11 far 0 78 0 - 8.0-14.2 Violated in 0 structures by 0.00 A. Peak 71 from cnoeabs.peaks (4.03, 1.95, 27.19 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 11 + HG3 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HA3 GLY 44 - HG3 PRO 11 far 4 83 5 - 5.1-17.8 HA ALA 48 - HG3 PRO 11 far 0 97 0 - 6.4-17.8 Violated in 0 structures by 0.00 A. Peak 73 from cnoeabs.peaks (8.55, 4.58, 51.74 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HA ASN 12 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 74 from cnoeabs.peaks (4.58, 4.58, 51.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HA ASN 12 OK 100 100 - 100 Peak 75 from cnoeabs.peaks (3.36, 4.58, 51.74 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HA ASN 12 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 76 from cnoeabs.peaks (3.01, 4.58, 51.74 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HA ASN 12 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 79 from cnoeabs.peaks (8.66, 4.58, 51.74 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HA ASN 12 OK 100 100 100 100 2.3-3.6 3.6=100 Violated in 1 structures by 0.00 A. Peak 80 from cnoeabs.peaks (8.13, 4.58, 51.74 ppm; 5.44 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 15 + HA ASN 12 OK 100 100 100 100 3.7-4.8 6078/81=92, 6069/79=80...(7) Violated in 0 structures by 0.00 A. Peak 81 from cnoeabs.peaks (1.51, 4.58, 51.74 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.93: * QB ALA 15 + HA ASN 12 OK 93 100 100 93 2.5-4.8 7251/3.0=72, 6078/80=39...(7) Violated in 9 structures by 0.11 A. Peak 82 from cnoeabs.peaks (8.55, 3.36, 37.54 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (4.58, 3.36, 37.54 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 84 from cnoeabs.peaks (3.36, 3.36, 37.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HB2 ASN 12 OK 100 100 - 100 Peak 85 from cnoeabs.peaks (3.01, 3.36, 37.54 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HB2 ASN 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 86 from cnoeabs.peaks (6.80, 3.36, 37.54 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 87 from cnoeabs.peaks (7.61, 3.36, 37.54 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 88 from cnoeabs.peaks (8.66, 3.36, 37.54 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HB2 ASN 12 OK 100 100 100 100 2.0-3.7 6040=100, 95/1.8=74...(7) Violated in 0 structures by 0.00 A. Peak 89 from cnoeabs.peaks (8.55, 3.01, 37.54 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.2-3.8 4.0=100 H VAL 69 + HB2 ASN 28 OK 89 89 100 100 3.3-5.5 8628=87, 6936/8598=69...(10) Violated in 0 structures by 0.00 A. Peak 90 from cnoeabs.peaks (4.58, 3.01, 37.54 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 ASN 28 far 0 92 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 91 from cnoeabs.peaks (3.36, 3.01, 37.54 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 12 + HB3 ASN 12 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 ASN 28 far 0 69 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 92 from cnoeabs.peaks (3.01, 3.01, 37.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HB3 ASN 12 OK 100 100 - 100 HB2 ASN 28 + HB2 ASN 28 OK 86 86 - 100 Peak 93 from cnoeabs.peaks (6.80, 3.01, 37.54 ppm; 4.25 A): 3 out of 3 assignments used, quality = 1.00: * HD21 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.1-4.0 3.5=100 HD21 ASN 28 + HB2 ASN 28 OK 50 50 100 100 2.9-4.1 3.5=100 HD2 HIS 68 + HB2 ASN 28 OK 34 91 60 63 3.7-8.8 4.7/8598=45...(3) Violated in 0 structures by 0.00 A. Peak 94 from cnoeabs.peaks (7.61, 3.01, 37.54 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.1-4.0 3.5=100 H MET 27 - HB2 ASN 28 far 0 86 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 95 from cnoeabs.peaks (8.66, 3.01, 37.54 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HB3 ASN 12 OK 100 100 100 100 1.9-3.9 6041=89, 6040/1.8=83...(5) Violated in 0 structures by 0.00 A. Peak 96 from cnoeabs.peaks (8.66, 3.56, 61.09 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HA GLU 13 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 97 from cnoeabs.peaks (3.56, 3.56, 61.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + HA GLU 13 OK 100 100 - 100 Peak 98 from cnoeabs.peaks (1.98, 3.56, 61.09 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLU 13 + HA GLU 13 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 13 + HA GLU 13 OK 96 97 100 99 2.2-3.8 4.1=65, 120/2.9=38...(18) HB3 GLU 14 - HA GLU 13 far 0 65 0 - 5.6-6.0 HB2 GLU 14 - HA GLU 13 far 0 96 0 - 6.1-6.6 HG12 ILE 19 - HA GLU 13 far 0 100 0 - 8.0-9.5 HB ILE 19 - HA GLU 13 far 0 100 0 - 8.0-9.5 HB2 LEU 20 - HA GLU 13 far 0 89 0 - 8.7-12.7 HG3 PRO 43 - HA GLU 13 far 0 73 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 99 from cnoeabs.peaks (2.09, 3.56, 61.09 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 13 + HA GLU 13 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 13 + HA GLU 13 OK 91 92 100 99 2.8-4.0 4.1=65, 1.8/100=36...(17) HB3 PRO 43 - HA GLU 13 far 0 97 0 - 7.9-11.4 HB2 LEU 41 - HA GLU 13 far 0 71 0 - 8.4-11.9 HB ILE 38 - HA GLU 13 far 0 83 0 - 8.8-12.9 HG2 PRO 43 - HA GLU 13 far 0 73 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 100 from cnoeabs.peaks (1.97, 3.56, 61.09 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 13 + HA GLU 13 OK 99 100 100 99 2.2-3.8 4.1=70, 120/2.9=42...(18) HB2 GLU 13 + HA GLU 13 OK 97 97 100 100 2.5-3.0 3.0=100 HG3 PRO 11 - HA GLU 13 far 0 83 0 - 5.6-10.1 HB2 GLU 14 - HA GLU 13 far 0 76 0 - 6.1-6.6 HG12 ILE 19 - HA GLU 13 far 0 93 0 - 8.0-9.5 HB ILE 19 - HA GLU 13 far 0 95 0 - 8.0-9.5 HB2 LEU 20 - HA GLU 13 far 0 63 0 - 8.7-12.7 HG3 PRO 43 - HA GLU 13 far 0 95 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 101 from cnoeabs.peaks (2.07, 3.56, 61.09 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 13 + HA GLU 13 OK 100 100 100 100 2.8-4.0 4.1=71, 127/2.9=38...(17) HB3 GLU 13 + HA GLU 13 OK 92 92 100 100 2.4-3.0 3.0=100 HB3 PRO 43 - HA GLU 13 far 0 100 0 - 7.9-11.4 HG2 PRO 43 - HA GLU 13 far 0 98 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 102 from cnoeabs.peaks (8.09, 3.56, 61.09 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 14 + HA GLU 13 OK 100 100 100 100 3.5-3.6 3.6=100 H ASP 18 - HA GLU 13 far 0 95 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 103 from cnoeabs.peaks (8.73, 3.56, 61.09 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + HA GLU 13 OK 100 100 100 100 3.4-4.0 6083=100, 4.1/104=60...(12) Violated in 0 structures by 0.00 A. Peak 104 from cnoeabs.peaks (2.22, 3.56, 61.09 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: * HB2 ARG 16 + HA GLU 13 OK 99 100 100 99 3.1-4.1 195=72, 3.5/8957=56...(8) HB2 PRO 11 - HA GLU 13 poor 6 73 35 22 5.6-8.4 6090/6083=15, 208/205=7 HB2 GLU 40 - HA GLU 13 far 4 83 5 - 5.9-10.8 HG2 GLU 40 - HA GLU 13 far 0 83 0 - 6.4-10.0 HB VAL 50 - HA GLU 13 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 105 from cnoeabs.peaks (1.45, 3.56, 61.09 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + HA GLU 13 OK 98 100 100 98 4.5-5.1 1.8/104=68, 3.5/8957=50...(7) QB ALA 39 + HA GLU 13 OK 82 93 90 98 3.1-6.7 7928=64, 7260/4.1=43...(12) QB ALA 45 - HA GLU 13 far 0 98 0 - 6.3-8.8 Violated in 10 structures by 0.15 A. Peak 106 from cnoeabs.peaks (8.66, 1.98, 29.91 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HB2 GLU 13 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (3.56, 1.98, 29.91 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + HB2 GLU 13 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 108 from cnoeabs.peaks (1.98, 1.98, 29.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB3 ARG 63 + HB3 ARG 63 OK 99 99 - 100 Peak 109 from cnoeabs.peaks (2.09, 1.98, 29.91 ppm; 2.67 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 13 + HB2 GLU 13 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 13 + HB2 GLU 13 OK 85 92 100 93 2.2-3.0 3.0=70, ~123=16, ~117=16...(13) HB3 ARG 65 - HB2 ARG 63 far 0 64 0 - 8.2-9.0 HB3 PRO 43 - HB2 GLU 13 far 0 97 0 - 8.3-12.4 HB ILE 38 - HB2 GLU 13 far 0 83 0 - 8.8-14.7 HB3 ARG 65 - HB3 ARG 63 far 0 64 0 - 8.9-9.4 HB2 LEU 41 - HB2 GLU 13 far 0 71 0 - 9.1-13.9 HG2 PRO 43 - HB2 GLU 13 far 0 73 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 110 from cnoeabs.peaks (1.97, 1.98, 29.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + HB3 ARG 63 OK 97 97 - 100 HB2 GLU 13 + HB2 GLU 13 OK 97 97 - 100 HB2 ARG 63 + HB2 ARG 63 OK 96 96 - 100 Reference assignment not found: HG2 GLU 13 - HB2 GLU 13 Peak 111 from cnoeabs.peaks (2.07, 1.98, 29.91 ppm; 2.66 A): 2 out of 6 assignments used, quality = 0.99: * HG3 GLU 13 + HB2 GLU 13 OK 93 100 100 93 2.2-3.0 3.0=70, ~123=16, ~117=16...(14) HB3 GLU 13 + HB2 GLU 13 OK 92 92 100 100 1.8-1.8 1.8=100 HB3 ARG 65 - HB2 ARG 63 far 0 94 0 - 8.2-9.0 HB3 PRO 43 - HB2 GLU 13 far 0 100 0 - 8.3-12.4 HB3 ARG 65 - HB3 ARG 63 far 0 94 0 - 8.9-9.4 HG2 PRO 43 - HB2 GLU 13 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (8.09, 1.98, 29.91 ppm; 4.15 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 14 + HB2 GLU 13 OK 99 100 100 99 2.2-3.9 4.4=84, 6054/4.0=49...(13) H ARG 65 + HB3 ARG 63 OK 83 94 100 88 5.5-5.6 6875/4.7=50, 8510/4.0=44...(6) H ARG 65 + HB2 ARG 63 OK 82 94 100 87 4.9-5.5 6875/4.7=50, 8510/4.0=44...(5) H ASP 18 - HB2 GLU 13 far 0 95 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 113 from cnoeabs.peaks (8.66, 2.09, 29.91 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HB3 GLU 13 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 114 from cnoeabs.peaks (3.56, 2.09, 29.91 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 13 + HB3 GLU 13 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 53 - HB2 MET 82 far 0 99 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 115 from cnoeabs.peaks (1.98, 2.09, 29.91 ppm; 2.65 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 13 + HB3 GLU 13 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 13 + HB3 GLU 13 OK 89 97 100 92 2.3-3.0 3.0=69, ~111=16, ~129=16...(13) HB3 GLU 14 - HB3 GLU 13 far 3 65 5 - 4.1-6.5 HG3 PRO 43 - HB2 MET 82 far 0 70 0 - 4.7-8.6 HB2 GLU 14 - HB3 GLU 13 far 0 96 0 - 4.9-7.3 HB2 GLU 75 - HB2 MET 82 far 0 97 0 - 8.6-11.4 HG3 PRO 43 - HB3 GLU 13 far 0 73 0 - 8.9-12.9 HB2 LEU 20 - HB3 GLU 13 far 0 89 0 - 9.3-14.8 HG2 GLU 75 - HB2 MET 82 far 0 89 0 - 9.3-13.4 HB ILE 19 - HB3 GLU 13 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 116 from cnoeabs.peaks (2.09, 2.09, 29.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 13 + HB3 GLU 13 OK 100 100 - 100 HB2 MET 82 + HB2 MET 82 OK 98 98 - 100 Peak 117 from cnoeabs.peaks (1.97, 2.09, 29.91 ppm; 2.73 A): 2 out of 11 assignments used, quality = 1.00: HB2 GLU 13 + HB3 GLU 13 OK 97 97 100 100 1.8-1.8 1.8=100 * HG2 GLU 13 + HB3 GLU 13 OK 94 100 100 94 2.3-3.0 3.0=76, ~111=18, ~129=17...(12) HG3 PRO 43 - HB2 MET 82 far 0 92 0 - 4.7-8.6 HB2 GLU 14 - HB3 GLU 13 far 0 76 0 - 4.9-7.3 HB3 LYS 80 - HB2 MET 82 far 0 70 0 - 6.7-8.8 HG3 PRO 11 - HB3 GLU 13 far 0 83 0 - 7.1-10.2 HB2 GLU 75 - HB2 MET 82 far 0 98 0 - 8.6-11.4 HG3 PRO 43 - HB3 GLU 13 far 0 95 0 - 8.9-12.9 HB2 LEU 20 - HB3 GLU 13 far 0 63 0 - 9.3-14.8 HG2 GLU 75 - HB2 MET 82 far 0 98 0 - 9.3-13.4 HB ILE 19 - HB3 GLU 13 far 0 95 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 118 from cnoeabs.peaks (2.07, 2.09, 29.91 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 13 + HB3 GLU 13 OK 92 92 - 100 HB2 MET 82 + HB2 MET 82 OK 84 84 - 100 Reference assignment not found: HG3 GLU 13 - HB3 GLU 13 Peak 119 from cnoeabs.peaks (8.09, 2.09, 29.91 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 14 + HB3 GLU 13 OK 100 100 100 100 2.6-4.1 4.4=100 H ASP 18 - HB3 GLU 13 far 0 95 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 120 from cnoeabs.peaks (8.66, 1.97, 36.81 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HG2 GLU 13 OK 100 100 100 100 1.9-4.5 5.0=73, 127/1.8=71...(12) Violated in 0 structures by 0.00 A. Peak 121 from cnoeabs.peaks (3.56, 1.97, 36.81 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + HG2 GLU 13 OK 100 100 100 100 2.2-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 122 from cnoeabs.peaks (1.98, 1.97, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 13 + HG2 GLU 13 OK 97 97 - 100 Reference assignment not found: HB2 GLU 13 - HG2 GLU 13 Peak 123 from cnoeabs.peaks (2.09, 1.97, 36.81 ppm; 2.78 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 13 + HG2 GLU 13 OK 96 100 100 96 2.3-3.0 3.0=80, ~111=18, ~129=18...(13) HG3 GLU 13 + HG2 GLU 13 OK 92 92 100 100 1.8-1.8 1.8=100 HB3 PRO 43 - HG2 GLU 13 far 0 97 0 - 6.6-14.0 HB2 LEU 41 - HG2 GLU 13 far 0 71 0 - 7.7-14.4 HG2 PRO 43 - HG2 GLU 13 far 0 73 0 - 7.9-14.9 HB ILE 38 - HG2 GLU 13 far 0 83 0 - 8.3-14.8 Violated in 0 structures by 0.00 A. Peak 124 from cnoeabs.peaks (1.97, 1.97, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 13 + HG2 GLU 13 OK 100 100 - 100 Peak 125 from cnoeabs.peaks (2.07, 1.97, 36.81 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 13 + HG2 GLU 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 13 + HG2 GLU 13 OK 88 92 100 95 2.3-3.0 3.0=79, ~111=18, ~129=18...(12) HB3 PRO 43 - HG2 GLU 13 far 0 100 0 - 6.6-14.0 HG2 PRO 43 - HG2 GLU 13 far 0 98 0 - 7.9-14.9 Violated in 0 structures by 0.00 A. Peak 126 from cnoeabs.peaks (8.09, 1.97, 36.81 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 14 + HG2 GLU 13 OK 100 100 100 100 2.0-5.1 133/1.8=96, 6054/120=79...(14) H ASP 18 - HG2 GLU 13 far 9 95 10 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 127 from cnoeabs.peaks (8.66, 2.07, 36.81 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 13 + HG3 GLU 13 OK 100 100 100 100 1.9-4.6 5.0=89, 120/1.8=86...(8) Violated in 0 structures by 0.00 A. Peak 128 from cnoeabs.peaks (3.56, 2.07, 36.81 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + HG3 GLU 13 OK 100 100 100 100 2.8-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 129 from cnoeabs.peaks (1.98, 2.07, 36.81 ppm; 2.71 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLU 13 + HG3 GLU 13 OK 97 97 100 100 1.8-1.8 1.8=100 * HB2 GLU 13 + HG3 GLU 13 OK 95 100 100 95 2.2-3.0 3.0=74, ~123=17, ~117=17...(14) HB3 GLU 14 - HG3 GLU 13 poor 13 65 20 - 3.1-7.6 HB2 GLU 14 - HG3 GLU 13 far 5 96 5 - 3.6-8.2 HB2 LEU 20 - HG3 GLU 13 far 0 89 0 - 7.7-14.8 HG3 PRO 43 - HG3 GLU 13 far 0 73 0 - 8.3-15.1 HB ILE 19 - HG3 GLU 13 far 0 100 0 - 8.6-12.3 HG12 ILE 19 - HG3 GLU 13 far 0 100 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 130 from cnoeabs.peaks (2.09, 2.07, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HG3 GLU 13 + HG3 GLU 13 OK 92 92 - 100 Reference assignment not found: HB3 GLU 13 - HG3 GLU 13 Peak 131 from cnoeabs.peaks (1.97, 2.07, 36.81 ppm; 2.78 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 13 + HG3 GLU 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 13 + HG3 GLU 13 OK 93 97 100 96 2.2-3.0 3.0=79, ~123=18, ~117=18...(14) HB2 GLU 14 - HG3 GLU 13 far 4 76 5 - 3.6-8.2 HG3 PRO 11 - HG3 GLU 13 far 0 83 0 - 6.9-12.0 HB2 LEU 20 - HG3 GLU 13 far 0 63 0 - 7.7-14.8 HG3 PRO 43 - HG3 GLU 13 far 0 95 0 - 8.3-15.1 HB ILE 19 - HG3 GLU 13 far 0 95 0 - 8.6-12.3 HG12 ILE 19 - HG3 GLU 13 far 0 93 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 132 from cnoeabs.peaks (2.07, 2.07, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 13 + HG3 GLU 13 OK 100 100 - 100 Peak 133 from cnoeabs.peaks (8.09, 2.07, 36.81 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 14 + HG3 GLU 13 OK 100 100 100 100 2.0-5.1 126/1.8=61, 6054/127=59...(11) H ASP 18 - HG3 GLU 13 far 5 95 5 - 6.5-9.9 Violated in 2 structures by 0.00 A. Peak 134 from cnoeabs.peaks (8.09, 3.89, 58.82 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 14 + HA GLU 14 OK 100 100 100 100 2.8-2.9 3.0=100 H ASP 18 + HA GLU 14 OK 61 95 70 92 3.8-5.3 6127/143=43, 6120=37...(9) H GLU 14 - HA GLU 40 far 0 68 0 - 6.4-9.6 H ASP 18 - HA GLU 40 far 0 59 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 135 from cnoeabs.peaks (3.89, 3.89, 58.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 14 + HA GLU 14 OK 100 100 - 100 HA GLU 40 + HA GLU 40 OK 46 46 - 100 Peak 136 from cnoeabs.peaks (1.99, 3.89, 58.82 ppm; 3.12 A): 4 out of 16 assignments used, quality = 1.00: * HB2 GLU 14 + HA GLU 14 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 GLU 14 + HA GLU 14 OK 92 92 100 100 2.4-3.0 3.0=100 HB2 GLU 13 + HA GLU 14 OK 69 96 95 76 4.0-5.0 7266=16, 3.0/7264=15...(16) HG2 GLU 13 + HA GLU 14 OK 22 76 40 74 3.5-6.6 ~133=17, 3.0/7266=16...(15) HG2 GLU 13 - HA GLU 40 poor 9 44 20 - 3.1-9.3 HB2 GLU 13 - HA GLU 40 far 6 61 10 - 3.8-9.1 HG12 ILE 19 - HA GLU 14 far 0 98 0 - 7.5-8.8 HB3 GLU 14 - HA GLU 40 far 0 57 0 - 7.9-11.6 HB2 LEU 20 - HA GLU 14 far 0 100 0 - 8.1-10.9 HB2 LYS 21 - HA GLU 14 far 0 97 0 - 8.4-10.9 HB ILE 19 - HA GLU 14 far 0 97 0 - 8.4-9.2 HB2 GLU 14 - HA GLU 40 far 0 68 0 - 9.1-11.4 HB2 LEU 20 - HA GLU 40 far 0 66 0 - 9.5-11.2 HB3 HIS 4 - HA GLU 14 far 0 92 0 - 9.6-29.9 HB ILE 19 - HA GLU 40 far 0 63 0 - 9.7-11.4 HB2 GLU 75 - HA GLU 40 far 0 51 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 137 from cnoeabs.peaks (2.00, 3.89, 58.82 ppm; 3.02 A): 3 out of 13 assignments used, quality = 1.00: * HB3 GLU 14 + HA GLU 14 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 14 + HA GLU 14 OK 92 92 100 100 2.2-2.5 3.0=100 HB2 GLU 13 + HA GLU 14 OK 41 65 90 70 4.0-5.0 3.0/7264=14, 6061/3.0=12...(16) HB2 GLU 13 - HA GLU 40 far 4 37 10 - 3.8-9.1 HG12 ILE 19 - HA GLU 14 far 0 73 0 - 7.5-8.8 HB3 GLU 14 - HA GLU 40 far 0 68 0 - 7.9-11.6 HB2 LEU 20 - HA GLU 14 far 0 97 0 - 8.1-10.9 HB2 LYS 21 - HA GLU 14 far 0 71 0 - 8.4-10.9 HB ILE 19 - HA GLU 14 far 0 71 0 - 8.4-9.2 HB2 GLU 14 - HA GLU 40 far 0 57 0 - 9.1-11.4 HB2 LEU 20 - HA GLU 40 far 0 63 0 - 9.5-11.2 HB3 HIS 4 - HA GLU 14 far 0 57 0 - 9.6-29.9 HB ILE 19 - HA GLU 40 far 0 41 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 138 from cnoeabs.peaks (2.31, 3.89, 58.82 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLU 14 + HA GLU 14 OK 99 100 100 99 2.8-4.2 4.0=68, 1.8/159=36...(25) * HG2 GLU 14 + HA GLU 14 OK 99 100 100 99 2.5-3.9 4.0=68, 1.8/159=36...(25) HG2 MET 42 - HA GLU 40 far 7 46 15 - 4.3-7.6 HG2 GLU 14 - HA GLU 40 far 0 68 0 - 8.1-12.6 HG3 GLU 14 - HA GLU 40 far 0 68 0 - 8.5-11.9 HG2 MET 42 - HA GLU 14 far 0 78 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 139 from cnoeabs.peaks (2.31, 3.89, 58.82 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 14 + HA GLU 14 OK 99 100 100 99 2.8-4.2 4.0=68, 1.8/159=36...(25) HG2 GLU 14 + HA GLU 14 OK 99 100 100 99 2.5-3.9 4.0=68, 1.8/159=36...(25) HG2 MET 42 - HA GLU 40 far 7 46 15 - 4.3-7.6 HG2 GLU 14 - HA GLU 40 far 0 68 0 - 8.1-12.6 HG3 GLU 14 - HA GLU 40 far 0 68 0 - 8.5-11.9 HG2 MET 42 - HA GLU 14 far 0 78 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 140 from cnoeabs.peaks (8.13, 3.89, 58.82 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 15 + HA GLU 14 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 39 + HA GLU 40 OK 53 63 100 84 5.1-5.3 6523/3.0=62, 6535/3.6=37...(5) H ALA 39 - HA GLU 14 far 0 97 0 - 7.2-8.9 H ALA 15 - HA GLU 40 far 0 68 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 141 from cnoeabs.peaks (8.05, 3.89, 58.82 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 17 + HA GLU 14 OK 100 100 100 100 3.3-3.8 6100=91, 6113/143=57...(12) H ASP 18 + HA GLU 14 OK 61 73 90 93 3.8-5.3 4.1/143=44, 4.1/142=37...(10) H LEU 17 - HA GLU 40 far 0 68 0 - 7.2-7.9 H ASP 18 - HA GLU 40 far 0 42 0 - 9.4-10.3 Violated in 1 structures by 0.00 A. Peak 142 from cnoeabs.peaks (1.17, 3.89, 58.82 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 17 + HA GLU 14 OK 100 100 100 100 3.3-4.2 1.8/143=90, 262=87...(13) HB2 LEU 17 - HA GLU 40 far 0 68 0 - 5.6-7.3 QG2 VAL 53 - HA GLU 40 far 0 64 0 - 8.0-9.5 Violated in 7 structures by 0.03 A. Peak 143 from cnoeabs.peaks (2.17, 3.89, 58.82 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.97: * HB3 LEU 17 + HA GLU 14 OK 97 100 100 97 2.3-3.5 271=56, 1.8/142=53...(13) HB3 LEU 17 - HA GLU 40 far 0 68 0 - 7.0-8.6 Violated in 5 structures by 0.02 A. Peak 144 from cnoeabs.peaks (8.09, 1.99, 28.76 ppm; 3.35 A): 3 out of 6 assignments used, quality = 1.00: * H GLU 14 + HB2 GLU 14 OK 93 100 100 93 3.0-3.6 4.0=58, 6065/4.7=34...(12) H GLU 14 + HB3 GLU 14 OK 85 92 100 93 2.1-2.7 4.0=58, 6065/4.7=34...(12) H ASP 18 + HG12 ILE 19 OK 63 90 95 74 4.1-4.9 6134/351=35, 6135/358=12...(16) H ASP 18 - HB2 GLU 14 far 5 95 5 - 4.8-6.3 H ASP 18 - HB3 GLU 14 far 0 83 0 - 5.6-7.3 H GLU 14 - HG12 ILE 19 far 0 98 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 145 from cnoeabs.peaks (3.89, 1.99, 28.76 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.4-3.0 3.0=100 HA LEU 20 - HG12 ILE 19 far 0 98 0 - 6.2-6.5 HA GLU 14 - HG12 ILE 19 far 0 98 0 - 7.5-8.8 HA GLU 40 - HB3 GLU 14 far 0 66 0 - 7.9-11.6 HA GLU 40 - HB2 GLU 14 far 0 78 0 - 9.1-11.4 HA GLU 40 - HB2 GLU 75 far 0 59 0 - 9.7-11.5 HB2 SER 46 - HG12 ILE 19 far 0 90 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 146 from cnoeabs.peaks (1.99, 1.99, 28.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 14 + HB2 GLU 14 OK 100 100 - 100 HG12 ILE 19 + HG12 ILE 19 OK 95 95 - 100 HB3 GLU 14 + HB3 GLU 14 OK 80 80 - 100 HB2 GLU 75 + HB2 GLU 75 OK 65 65 - 100 Peak 147 from cnoeabs.peaks (2.00, 1.99, 28.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 14 + HB3 GLU 14 OK 92 92 - 100 HB2 GLU 14 + HB2 GLU 14 OK 92 92 - 100 HG12 ILE 19 + HG12 ILE 19 OK 69 69 - 100 Reference assignment not found: HB3 GLU 14 - HB2 GLU 14 Peak 148 from cnoeabs.peaks (2.31, 1.99, 28.76 ppm; 3.00 A): 4 out of 9 assignments used, quality = 1.00: * HG2 GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.2-3.0 3.0=99, 159/3.0=20...(14) HG3 GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.2-3.0 3.0=99, 159/3.0=20...(14) HG3 GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.2-3.0 3.0=99, 166/3.0=20...(14) HG2 GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.4-3.0 3.0=99, 166/3.0=20...(14) HG2 MET 76 - HB2 GLU 75 far 0 84 0 - 4.8-7.0 HG3 GLU 14 - HG12 ILE 19 far 0 98 0 - 7.9-11.5 HG2 GLU 14 - HG12 ILE 19 far 0 98 0 - 8.0-11.1 HG2 MET 42 - HB2 GLU 75 far 0 59 0 - 8.3-10.9 HG2 MET 42 - HG12 ILE 19 far 0 74 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 149 from cnoeabs.peaks (2.31, 1.99, 28.76 ppm; 3.00 A): 4 out of 9 assignments used, quality = 1.00: HG2 GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.2-3.0 3.0=99, 159/3.0=20...(14) * HG3 GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.2-3.0 3.0=99, 159/3.0=20...(14) HG3 GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.2-3.0 3.0=99, 166/3.0=20...(14) HG2 GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.4-3.0 3.0=99, 166/3.0=20...(14) HG2 MET 76 - HB2 GLU 75 far 0 84 0 - 4.8-7.0 HG3 GLU 14 - HG12 ILE 19 far 0 98 0 - 7.9-11.5 HG2 GLU 14 - HG12 ILE 19 far 0 98 0 - 8.0-11.1 HG2 MET 42 - HB2 GLU 75 far 0 59 0 - 8.3-10.9 HG2 MET 42 - HG12 ILE 19 far 0 74 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (8.13, 1.99, 28.76 ppm; 3.48 A): 2 out of 9 assignments used, quality = 0.99: * H ALA 15 + HB2 GLU 14 OK 96 100 100 96 3.5-4.2 6073=52, 6065/4.0=48...(13) H ALA 15 + HB3 GLU 14 OK 88 92 100 95 2.3-3.9 6065/4.0=48, 6074=48...(13) H HIS 23 - HG12 ILE 19 far 0 98 0 - 6.0-7.0 H ALA 15 - HG12 ILE 19 far 0 98 0 - 6.2-7.6 H ALA 39 - HB2 GLU 75 far 0 79 0 - 7.0-9.4 H SER 24 - HG12 ILE 19 far 0 53 0 - 8.4-9.4 H ALA 39 - HB3 GLU 14 far 0 87 0 - 9.1-11.9 H ALA 39 - HB2 GLU 14 far 0 97 0 - 9.5-11.0 H ALA 39 - HG12 ILE 19 far 0 94 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 151 from cnoeabs.peaks (8.09, 2.00, 28.76 ppm; 3.27 A): 3 out of 6 assignments used, quality = 0.99: * H GLU 14 + HB3 GLU 14 OK 91 100 100 91 2.1-2.7 4.0=54, 6065/4.7=32...(12) H GLU 14 + HB2 GLU 14 OK 84 92 100 92 3.0-3.6 4.0=54, 6065/4.7=32...(12) H ASP 18 + HG12 ILE 19 OK 38 64 95 61 4.1-4.9 6134/4.8=24, 7357=9...(14) H ASP 18 - HB2 GLU 14 far 0 83 0 - 4.8-6.3 H ASP 18 - HB3 GLU 14 far 0 95 0 - 5.6-7.3 H GLU 14 - HG12 ILE 19 far 0 73 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 152 from cnoeabs.peaks (3.89, 2.00, 28.76 ppm; 3.25 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 14 + HB3 GLU 14 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 14 + HB2 GLU 14 OK 92 92 100 100 2.2-2.5 3.0=100 HA LEU 20 - HG12 ILE 19 far 0 73 0 - 6.2-6.5 HA GLU 14 - HG12 ILE 19 far 0 73 0 - 7.5-8.8 HA GLU 40 - HB3 GLU 14 far 0 78 0 - 7.9-11.6 HA GLU 40 - HB2 GLU 14 far 0 66 0 - 9.1-11.4 HB2 SER 46 - HG12 ILE 19 far 0 64 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 153 from cnoeabs.peaks (1.99, 2.00, 28.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 14 + HB3 GLU 14 OK 92 92 - 100 HB2 GLU 14 + HB2 GLU 14 OK 92 92 - 100 HG12 ILE 19 + HG12 ILE 19 OK 69 69 - 100 Reference assignment not found: HB2 GLU 14 - HB3 GLU 14 Peak 154 from cnoeabs.peaks (2.00, 2.00, 28.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 14 + HB3 GLU 14 OK 100 100 - 100 HB2 GLU 14 + HB2 GLU 14 OK 80 80 - 100 HG12 ILE 19 + HG12 ILE 19 OK 46 46 - 100 Peak 155 from cnoeabs.peaks (2.31, 2.00, 28.76 ppm; 2.94 A): 4 out of 7 assignments used, quality = 1.00: HG3 GLU 14 + HB3 GLU 14 OK 99 100 100 99 2.2-3.0 3.0=93, 166/3.0=19...(14) * HG2 GLU 14 + HB3 GLU 14 OK 99 100 100 99 2.4-3.0 3.0=93, 166/3.0=19...(14) HG2 GLU 14 + HB2 GLU 14 OK 91 92 100 99 2.2-3.0 3.0=93, 159/3.0=19...(14) HG3 GLU 14 + HB2 GLU 14 OK 91 92 100 99 2.2-3.0 3.0=93, 159/3.0=19...(14) HG3 GLU 14 - HG12 ILE 19 far 0 73 0 - 7.9-11.5 HG2 GLU 14 - HG12 ILE 19 far 0 73 0 - 8.0-11.1 HG2 MET 42 - HG12 ILE 19 far 0 50 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 156 from cnoeabs.peaks (2.31, 2.00, 28.76 ppm; 2.94 A): 4 out of 7 assignments used, quality = 1.00: * HG3 GLU 14 + HB3 GLU 14 OK 99 100 100 99 2.2-3.0 3.0=93, 166/3.0=19...(14) HG2 GLU 14 + HB3 GLU 14 OK 99 100 100 99 2.4-3.0 3.0=93, 166/3.0=19...(14) HG2 GLU 14 + HB2 GLU 14 OK 91 92 100 99 2.2-3.0 3.0=93, 159/3.0=19...(14) HG3 GLU 14 + HB2 GLU 14 OK 91 92 100 99 2.2-3.0 3.0=93, 159/3.0=19...(14) HG3 GLU 14 - HG12 ILE 19 far 0 73 0 - 7.9-11.5 HG2 GLU 14 - HG12 ILE 19 far 0 73 0 - 8.0-11.1 HG2 MET 42 - HG12 ILE 19 far 0 50 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 157 from cnoeabs.peaks (8.13, 2.00, 28.76 ppm; 3.40 A): 2 out of 8 assignments used, quality = 0.99: * H ALA 15 + HB3 GLU 14 OK 95 100 100 95 2.3-3.9 6074=52, 6065/4.0=46...(12) H ALA 15 + HB2 GLU 14 OK 87 92 100 95 3.5-4.2 6073=48, 6065/4.0=46...(13) H HIS 23 - HG12 ILE 19 far 0 73 0 - 6.0-7.0 H ALA 15 - HG12 ILE 19 far 0 73 0 - 6.2-7.6 H SER 24 - HG12 ILE 19 far 0 35 0 - 8.4-9.4 H ALA 39 - HB3 GLU 14 far 0 97 0 - 9.1-11.9 H ALA 39 - HB2 GLU 14 far 0 87 0 - 9.5-11.0 H ALA 39 - HG12 ILE 19 far 0 68 0 - 9.6-10.6 Violated in 1 structures by 0.00 A. Peak 158 from cnoeabs.peaks (8.09, 2.31, 35.94 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 14 + HG2 GLU 14 OK 95 100 100 95 1.9-4.5 6064=49, 6064/1.8=36...(11) H GLU 14 + HG3 GLU 14 OK 95 100 100 95 2.0-4.2 6064=49, 6064/1.8=36...(11) H ASP 18 - HG3 GLU 14 far 14 95 15 - 4.6-8.1 H ASP 18 - HG2 GLU 14 far 0 95 0 - 5.2-7.7 Violated in 1 structures by 0.01 A. Peak 159 from cnoeabs.peaks (3.89, 2.31, 35.94 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 14 + HG3 GLU 14 OK 99 100 100 99 2.8-4.2 4.0=68, 139/1.8=36...(25) * HA GLU 14 + HG2 GLU 14 OK 99 100 100 99 2.5-3.9 4.0=68, 139/1.8=36...(25) HA GLU 40 - HG2 GLU 14 far 0 78 0 - 8.1-12.6 HA GLU 40 - HG3 GLU 14 far 0 78 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 160 from cnoeabs.peaks (1.99, 2.31, 35.94 ppm; 2.85 A): 4 out of 17 assignments used, quality = 1.00: * HB2 GLU 14 + HG2 GLU 14 OK 97 100 100 97 2.2-3.0 3.0=85, 3.0/159=18...(14) HB2 GLU 14 + HG3 GLU 14 OK 97 100 100 97 2.2-3.0 3.0=85, 3.0/159=18...(14) HB3 GLU 14 + HG3 GLU 14 OK 89 92 100 97 2.2-3.0 3.0=85, 3.0/159=18...(14) HB3 GLU 14 + HG2 GLU 14 OK 89 92 100 97 2.4-3.0 3.0=85, 3.0/159=18...(14) HG2 GLU 13 - HG2 GLU 14 far 11 76 15 - 3.7-7.9 HB2 GLU 13 - HG2 GLU 14 poor 8 96 40 21 3.0-7.9 4.4/165=11, 7266/4.0=11 HG2 GLU 13 - HG3 GLU 14 far 8 76 10 - 2.6-8.9 HB2 GLU 13 - HG3 GLU 14 poor 5 96 25 21 3.0-7.5 4.4/165=11, 7266/4.0=11 HG12 ILE 19 - HG3 GLU 14 far 0 98 0 - 7.9-11.5 HG12 ILE 19 - HG2 GLU 14 far 0 98 0 - 8.0-11.1 HB3 HIS 4 - HG2 GLU 14 far 0 92 0 - 8.5-32.2 HB3 HIS 4 - HG3 GLU 14 far 0 92 0 - 8.7-31.6 HB2 LYS 21 - HG3 GLU 14 far 0 97 0 - 9.2-13.6 HB ILE 19 - HG3 GLU 14 far 0 97 0 - 9.4-12.4 HB ILE 19 - HG2 GLU 14 far 0 97 0 - 9.6-11.6 HB2 LEU 20 - HG3 GLU 14 far 0 100 0 - 9.7-13.8 HB2 LYS 21 - HG2 GLU 14 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (2.00, 2.31, 35.94 ppm; 2.78 A): 4 out of 15 assignments used, quality = 1.00: HB3 GLU 14 + HG3 GLU 14 OK 95 100 100 95 2.2-3.0 3.0=78, 3.0/159=17...(14) * HB3 GLU 14 + HG2 GLU 14 OK 95 100 100 95 2.4-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 14 + HG2 GLU 14 OK 87 92 100 95 2.2-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 14 + HG3 GLU 14 OK 87 92 100 95 2.2-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 13 - HG3 GLU 14 poor 16 65 25 - 3.0-7.5 HB2 GLU 13 - HG2 GLU 14 poor 16 65 25 - 3.0-7.9 HG12 ILE 19 - HG3 GLU 14 far 0 73 0 - 7.9-11.5 HG12 ILE 19 - HG2 GLU 14 far 0 73 0 - 8.0-11.1 HB3 HIS 4 - HG2 GLU 14 far 0 57 0 - 8.5-32.2 HB3 HIS 4 - HG3 GLU 14 far 0 57 0 - 8.7-31.6 HB2 LYS 21 - HG3 GLU 14 far 0 71 0 - 9.2-13.6 HB ILE 19 - HG3 GLU 14 far 0 71 0 - 9.4-12.4 HB ILE 19 - HG2 GLU 14 far 0 71 0 - 9.6-11.6 HB2 LEU 20 - HG3 GLU 14 far 0 97 0 - 9.7-13.8 HB2 LYS 21 - HG2 GLU 14 far 0 71 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 162 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 * HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Peak 163 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Reference assignment not found: HG3 GLU 14 - HG2 GLU 14 Peak 164 from cnoeabs.peaks (8.13, 2.31, 35.94 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 15 + HG2 GLU 14 OK 95 100 100 95 1.9-5.2 6065/5.0=43, 6075=39...(9) H ALA 15 + HG3 GLU 14 OK 95 100 100 95 2.4-5.1 6065/5.0=43, 6075=39...(9) H ALA 39 - HG2 GLU 14 far 0 97 0 - 9.3-11.8 H ALA 39 - HG3 GLU 14 far 0 97 0 - 9.5-12.4 Violated in 9 structures by 0.02 A. Peak 165 from cnoeabs.peaks (8.09, 2.31, 35.94 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: H GLU 14 + HG2 GLU 14 OK 95 100 100 95 1.9-4.5 6064=49, 6064/1.8=36...(11) * H GLU 14 + HG3 GLU 14 OK 95 100 100 95 2.0-4.2 6064=49, 6064/1.8=36...(11) H ASP 18 - HG3 GLU 14 far 14 95 15 - 4.6-8.1 H ASP 18 - HG2 GLU 14 far 0 95 0 - 5.2-7.7 Violated in 1 structures by 0.01 A. Peak 166 from cnoeabs.peaks (3.89, 2.31, 35.94 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 14 + HG3 GLU 14 OK 99 100 100 99 2.8-4.2 4.0=68, 139/1.8=36...(25) HA GLU 14 + HG2 GLU 14 OK 99 100 100 99 2.5-3.9 4.0=68, 139/1.8=36...(25) HA GLU 40 - HG2 GLU 14 far 0 78 0 - 8.1-12.6 HA GLU 40 - HG3 GLU 14 far 0 78 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 167 from cnoeabs.peaks (1.99, 2.31, 35.94 ppm; 2.85 A): 4 out of 17 assignments used, quality = 1.00: HB2 GLU 14 + HG2 GLU 14 OK 97 100 100 97 2.2-3.0 3.0=85, 3.0/159=18...(14) * HB2 GLU 14 + HG3 GLU 14 OK 97 100 100 97 2.2-3.0 3.0=85, 3.0/159=18...(14) HB3 GLU 14 + HG3 GLU 14 OK 89 92 100 97 2.2-3.0 3.0=85, 3.0/159=18...(14) HB3 GLU 14 + HG2 GLU 14 OK 89 92 100 97 2.4-3.0 3.0=85, 3.0/159=18...(14) HG2 GLU 13 - HG2 GLU 14 far 11 76 15 - 3.7-7.9 HB2 GLU 13 - HG2 GLU 14 poor 8 96 40 21 3.0-7.9 4.4/165=11, 7266/4.0=11 HG2 GLU 13 - HG3 GLU 14 far 8 76 10 - 2.6-8.9 HB2 GLU 13 - HG3 GLU 14 poor 5 96 25 21 3.0-7.5 4.4/165=11, 7266/4.0=11 HG12 ILE 19 - HG3 GLU 14 far 0 98 0 - 7.9-11.5 HG12 ILE 19 - HG2 GLU 14 far 0 98 0 - 8.0-11.1 HB3 HIS 4 - HG2 GLU 14 far 0 92 0 - 8.5-32.2 HB3 HIS 4 - HG3 GLU 14 far 0 92 0 - 8.7-31.6 HB2 LYS 21 - HG3 GLU 14 far 0 97 0 - 9.2-13.6 HB ILE 19 - HG3 GLU 14 far 0 97 0 - 9.4-12.4 HB ILE 19 - HG2 GLU 14 far 0 97 0 - 9.6-11.6 HB2 LEU 20 - HG3 GLU 14 far 0 100 0 - 9.7-13.8 HB2 LYS 21 - HG2 GLU 14 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 168 from cnoeabs.peaks (2.00, 2.31, 35.94 ppm; 2.78 A): 4 out of 15 assignments used, quality = 1.00: * HB3 GLU 14 + HG3 GLU 14 OK 95 100 100 95 2.2-3.0 3.0=78, 3.0/159=17...(14) HB3 GLU 14 + HG2 GLU 14 OK 95 100 100 95 2.4-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 14 + HG2 GLU 14 OK 87 92 100 95 2.2-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 14 + HG3 GLU 14 OK 87 92 100 95 2.2-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 13 - HG3 GLU 14 poor 16 65 25 - 3.0-7.5 HB2 GLU 13 - HG2 GLU 14 poor 16 65 25 - 3.0-7.9 HG12 ILE 19 - HG3 GLU 14 far 0 73 0 - 7.9-11.5 HG12 ILE 19 - HG2 GLU 14 far 0 73 0 - 8.0-11.1 HB3 HIS 4 - HG2 GLU 14 far 0 57 0 - 8.5-32.2 HB3 HIS 4 - HG3 GLU 14 far 0 57 0 - 8.7-31.6 HB2 LYS 21 - HG3 GLU 14 far 0 71 0 - 9.2-13.6 HB ILE 19 - HG3 GLU 14 far 0 71 0 - 9.4-12.4 HB ILE 19 - HG2 GLU 14 far 0 71 0 - 9.6-11.6 HB2 LEU 20 - HG3 GLU 14 far 0 97 0 - 9.7-13.8 HB2 LYS 21 - HG2 GLU 14 far 0 71 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 169 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Reference assignment not found: HG2 GLU 14 - HG3 GLU 14 Peak 170 from cnoeabs.peaks (2.31, 2.31, 35.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 14 + HG3 GLU 14 OK 100 100 - 100 HG2 GLU 14 + HG2 GLU 14 OK 100 100 - 100 Peak 171 from cnoeabs.peaks (8.13, 2.31, 35.94 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: H ALA 15 + HG2 GLU 14 OK 95 100 100 95 1.9-5.2 6065/5.0=43, 6075=39...(9) * H ALA 15 + HG3 GLU 14 OK 95 100 100 95 2.4-5.1 6065/5.0=43, 6075=39...(9) H ALA 39 - HG2 GLU 14 far 0 97 0 - 9.3-11.8 H ALA 39 - HG3 GLU 14 far 0 97 0 - 9.5-12.4 Violated in 9 structures by 0.02 A. Peak 172 from cnoeabs.peaks (8.13, 4.26, 54.45 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 15 + HA ALA 15 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 173 from cnoeabs.peaks (4.26, 4.26, 54.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + HA ALA 15 OK 100 100 - 100 Peak 174 from cnoeabs.peaks (1.51, 4.26, 54.45 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 15 + HA ALA 15 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 17 - HA ALA 15 far 0 92 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 175 from cnoeabs.peaks (8.73, 4.26, 54.45 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + HA ALA 15 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 176 from cnoeabs.peaks (8.07, 4.26, 54.45 ppm; 3.75 A): 3 out of 3 assignments used, quality = 1.00: * H ASP 18 + HA ALA 15 OK 100 100 100 100 3.2-3.8 6121=93, 6133/178=58...(10) H GLU 14 + HA ALA 15 OK 72 95 90 85 5.1-5.3 6065/3.0=73, 6066/3.6=28...(4) H LEU 17 + HA ALA 15 OK 67 73 100 91 3.9-4.4 6101/3.0=41, 4.5/6121=37...(11) Violated in 0 structures by 0.00 A. Peak 177 from cnoeabs.peaks (2.65, 4.26, 54.45 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HA ALA 15 OK 100 100 100 100 2.9-5.0 312=100, 1.8/178=88...(8) Violated in 3 structures by 0.07 A. Peak 178 from cnoeabs.peaks (2.82, 4.26, 54.45 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 18 + HA ALA 15 OK 100 100 100 100 2.5-4.6 318=97, 1.8/312=67...(9) Violated in 6 structures by 0.13 A. Peak 179 from cnoeabs.peaks (4.58, 1.51, 18.34 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + QB ALA 15 OK 100 100 100 100 2.5-4.8 81=100, 3.0/7251=100...(7) Violated in 0 structures by 0.00 A. Peak 180 from cnoeabs.peaks (8.13, 1.51, 18.34 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 15 + QB ALA 15 OK 100 100 100 100 2.0-2.2 2.9=100 H HIS 23 - QB ALA 15 far 0 100 0 - 9.4-10.6 H ALA 39 - QB ALA 15 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 181 from cnoeabs.peaks (4.26, 1.51, 18.34 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + QB ALA 15 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 182 from cnoeabs.peaks (1.51, 1.51, 18.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 15 + QB ALA 15 OK 100 100 - 100 Peak 183 from cnoeabs.peaks (8.73, 1.51, 18.34 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + QB ALA 15 OK 100 100 100 100 2.3-2.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 184 from cnoeabs.peaks (8.73, 3.93, 60.30 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 16 + HA ARG 16 OK 100 100 100 100 2.8-2.9 3.0=100 H MET 76 + HA GLU 72 OK 61 63 100 96 3.8-4.6 7049/7034=41, 7052=38...(11) Violated in 0 structures by 0.00 A. Peak 185 from cnoeabs.peaks (3.93, 3.93, 60.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 16 + HA ARG 16 OK 100 100 - 100 HA GLU 72 + HA GLU 72 OK 86 86 - 100 Peak 186 from cnoeabs.peaks (2.22, 3.93, 60.30 ppm; 3.40 A): 4 out of 8 assignments used, quality = 1.00: * HB2 ARG 16 + HA ARG 16 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLN 71 + HA GLU 72 OK 79 87 100 91 3.1-3.9 2387/3.0=34, ~6992=23...(18) HG2 GLU 72 + HA GLU 72 OK 78 82 100 95 2.3-3.8 3.9=69, 2421/3.0=33...(11) HB2 PRO 11 + HA ARG 16 OK 30 73 60 67 2.3-9.3 ~7290=23, 8703/4.9=20...(12) HB VAL 50 - HA ARG 16 poor 20 100 20 - 4.7-6.5 HB VAL 78 - HA GLU 72 far 0 90 0 - 8.2-8.9 HG2 GLU 49 - HA ARG 16 far 0 71 0 - 9.2-12.4 HB2 GLU 40 - HA ARG 16 far 0 83 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 187 from cnoeabs.peaks (1.45, 3.93, 60.30 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 16 + HA ARG 16 OK 100 100 100 100 2.2-2.3 3.0=100 QB ALA 39 + HA ARG 16 OK 51 93 60 91 4.5-5.6 7920/3.6=37, 199/3.0=25...(18) QB ALA 45 - HA ARG 16 far 0 98 0 - 6.4-8.4 QB ALA 79 - HA GLU 72 far 0 79 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 188 from cnoeabs.peaks (2.14, 3.93, 60.30 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: * HG2 ARG 16 + HA ARG 16 OK 97 100 100 97 3.3-3.8 4.0=75, 6092/3.0=51...(7) HB3 GLU 75 + HA GLU 72 OK 53 59 100 90 3.0-4.6 4.0/7034=39, 3.0/8771=37...(7) HB2 LEU 41 - HA GLU 72 far 0 56 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 189 from cnoeabs.peaks (1.13, 3.93, 60.30 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 16 + HA ARG 16 OK 100 100 100 100 3.4-4.2 4.0=100 HG13 ILE 19 + HA ARG 16 OK 70 71 100 98 2.0-4.7 2.1/8719=59, 1.8/2490=39...(19) HG12 ILE 33 - HA GLU 72 far 0 74 0 - 6.8-8.9 QG2 VAL 53 - HA ARG 16 far 0 68 0 - 7.8-9.0 QG2 VAL 53 - HA GLU 72 far 0 56 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 192 from cnoeabs.peaks (8.05, 3.93, 60.30 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 17 + HA ARG 16 OK 100 100 100 100 3.5-3.5 3.6=100 H ASP 18 + HA ARG 16 OK 71 73 100 96 4.1-4.8 4.6/193=51, 6122/3.0=40...(16) H VAL 50 - HA ARG 16 far 0 100 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 193 from cnoeabs.peaks (7.77, 3.93, 60.30 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 19 + HA ARG 16 OK 99 100 100 99 3.4-3.8 6138=54, 6150/8719=49...(12) HE1 HIS 23 - HA ARG 16 far 0 78 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 194 from cnoeabs.peaks (1.98, 3.93, 60.30 ppm; 3.34 A): 4 out of 11 assignments used, quality = 1.00: HG12 ILE 19 + HA ARG 16 OK 96 100 100 96 2.4-3.7 2.1/8719=42, 2490=34...(21) * HB ILE 19 + HA ARG 16 OK 94 100 100 94 3.0-4.0 3.2/8719=33, 335/193=32...(22) HB2 GLU 75 + HA GLU 72 OK 77 87 100 89 4.1-4.8 2490=35, 4.0/7034=33...(7) HG2 GLU 75 + HA GLU 72 OK 63 76 100 84 1.9-4.2 1.8/8772=31, 8771=30...(8) HB2 LEU 20 - HA ARG 16 far 0 92 0 - 6.4-8.7 HG2 GLU 13 - HA ARG 16 far 0 95 0 - 6.9-8.9 HB2 GLU 13 - HA ARG 16 far 0 100 0 - 7.2-8.4 HB3 GLU 14 - HA ARG 16 far 0 71 0 - 7.5-8.6 HB2 GLU 14 - HA ARG 16 far 0 97 0 - 7.7-8.4 HB3 HIS 4 - HA ARG 16 far 0 100 0 - 8.3-23.6 HB2 LYS 21 - HA ARG 16 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 195 from cnoeabs.peaks (3.56, 2.22, 30.46 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 13 + HB2 ARG 16 OK 100 100 100 100 3.1-4.1 104=95, 8957/3.5=67...(8) HA VAL 53 - HB VAL 50 far 0 62 0 - 6.9-8.0 HA GLU 13 - HB VAL 50 far 0 62 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 196 from cnoeabs.peaks (8.73, 2.22, 30.46 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.1-2.8 4.1=100 H ARG 16 - HB VAL 50 far 0 62 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (3.93, 2.22, 30.46 ppm; 4.65 A): 4 out of 9 assignments used, quality = 1.00: * HA ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 17 + HB2 ARG 16 OK 87 87 100 100 4.0-5.6 3.0/6105=83, ~6107=42...(19) HA ARG 16 + HB VAL 50 OK 57 62 95 97 4.7-6.5 8151/2.1=54...(16) HA GLU 49 + HB VAL 50 OK 38 40 95 99 5.7-6.6 3.6/6633=79, ~8131=43...(13) HA LEU 17 - HB VAL 50 far 2 48 5 - 5.9-7.9 HA CYS 54 - HB VAL 50 far 0 38 0 - 6.5-8.7 HB2 SER 46 - HB VAL 50 far 0 35 0 - 6.7-8.8 HB2 SER 46 - HB2 ARG 16 far 0 68 0 - 7.7-11.0 HA LYS 37 - HB2 ARG 16 far 0 99 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 198 from cnoeabs.peaks (2.22, 2.22, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 16 + HB2 ARG 16 OK 100 100 - 100 HB VAL 50 + HB VAL 50 OK 62 62 - 100 Peak 199 from cnoeabs.peaks (1.45, 2.22, 30.46 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 16 + HB2 ARG 16 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 39 + HB2 ARG 16 OK 68 93 80 90 2.5-5.5 7920/6105=27, 227/3.0=24...(18) HB3 ARG 16 - HB VAL 50 poor 12 62 20 - 3.8-6.5 QB ALA 45 - HB VAL 50 far 0 58 0 - 5.0-6.0 QB ALA 39 - HB VAL 50 far 0 53 0 - 5.5-7.6 QB ALA 45 - HB2 ARG 16 far 0 98 0 - 5.7-7.5 Violated in 0 structures by 0.00 A. Peak 200 from cnoeabs.peaks (2.14, 2.22, 30.46 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 16 - HB VAL 50 far 0 62 0 - 5.4-8.5 HB2 LEU 41 - HB2 ARG 16 far 0 68 0 - 8.8-11.5 HB2 LEU 41 - HB VAL 50 far 0 35 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 201 from cnoeabs.peaks (1.13, 2.22, 30.46 ppm; 4.64 A): 3 out of 7 assignments used, quality = 1.00: * HG3 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 VAL 53 + HB VAL 50 OK 34 35 100 97 4.3-5.2 ~8161=35, 8223/3.0=29...(18) HG13 ILE 19 + HB VAL 50 OK 33 37 90 99 4.4-6.2 3.1/7387=71, 2.1/7391=47...(15) HG3 ARG 16 - HB VAL 50 poor 16 62 25 - 5.3-8.6 HG13 ILE 19 - HB2 ARG 16 far 4 71 5 - 4.6-7.4 QG2 VAL 53 - HB2 ARG 16 far 0 68 0 - 7.9-9.2 QG2 THR 55 - HB VAL 50 far 0 46 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 202 from cnoeabs.peaks (2.96, 2.22, 30.46 ppm; 5.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.4-4.2 3.5=100 HD2 ARG 16 - HB VAL 50 poor 19 62 30 - 5.2-9.7 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (3.67, 2.22, 30.46 ppm; 4.78 A): 3 out of 4 assignments used, quality = 1.00: * HD3 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.2-3.8 3.5=100 HA2 GLY 47 + HB VAL 50 OK 34 34 100 100 2.8-4.9 ~8093=56, 1.8/1574=56...(15) HA2 GLY 47 + HB2 ARG 16 OK 22 65 55 60 4.4-8.1 8092/9016=24, 213/1.8=18...(7) HD3 ARG 16 - HB VAL 50 poor 16 62 25 - 5.5-9.6 Violated in 0 structures by 0.00 A. Peak 204 from cnoeabs.peaks (8.05, 2.22, 30.46 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 17 + HB2 ARG 16 OK 100 100 100 100 2.9-3.8 6105=100, 6107/3.0=72...(21) H VAL 50 + HB VAL 50 OK 62 62 100 100 2.4-3.6 3.9=100 H ASP 18 - HB2 ARG 16 far 4 73 5 - 5.4-6.1 H VAL 50 - HB2 ARG 16 far 0 100 0 - 6.8-9.0 H LEU 17 - HB VAL 50 far 0 62 0 - 7.1-8.7 H ASP 18 - HB VAL 50 far 0 38 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 205 from cnoeabs.peaks (3.56, 1.45, 30.46 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 13 + HB3 ARG 16 OK 100 100 100 100 4.5-5.1 195/1.8=95, 8957/3.5=83...(7) Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (8.73, 1.45, 30.46 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 16 + HB3 ARG 16 OK 100 100 100 100 3.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 207 from cnoeabs.peaks (3.93, 1.45, 30.46 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.2-2.3 3.0=100 HA LEU 17 + HB3 ARG 16 OK 86 87 100 100 4.8-5.2 ~6105=50, 3.0/6106=41...(23) HB2 SER 46 - HB3 ARG 16 far 0 68 0 - 7.0-9.7 HA GLU 49 - HB3 ARG 16 far 0 76 0 - 8.7-10.3 HA LYS 37 - HB3 ARG 16 far 0 99 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 208 from cnoeabs.peaks (2.22, 1.45, 30.46 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 16 + HB3 ARG 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 11 + HB3 ARG 16 OK 23 73 50 62 3.2-10.3 ~8566=13, 6090/4.1=11...(16) HB VAL 50 - HB3 ARG 16 poor 20 100 20 - 3.8-6.5 HG2 GLU 49 - HB3 ARG 16 far 0 71 0 - 7.7-10.9 HB2 GLU 40 - HB3 ARG 16 far 0 83 0 - 7.9-10.8 HG2 GLU 40 - HB3 ARG 16 far 0 83 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 209 from cnoeabs.peaks (1.45, 1.45, 30.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 16 + HB3 ARG 16 OK 100 100 - 100 Peak 210 from cnoeabs.peaks (2.14, 1.45, 30.46 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 - HB3 ARG 16 far 0 68 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (1.13, 1.45, 30.46 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 19 + HB3 ARG 16 OK 32 71 45 99 4.0-6.7 ~8719=48, ~7394=35...(21) QG2 VAL 53 - HB3 ARG 16 far 0 68 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 212 from cnoeabs.peaks (2.96, 1.45, 30.46 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.2-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 213 from cnoeabs.peaks (3.67, 1.45, 30.46 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.2-3.8 3.5=100 HA2 GLY 47 + HB3 ARG 16 OK 35 65 95 56 2.9-6.7 8090/8160=19, 203/1.8=12...(8) Violated in 0 structures by 0.00 A. Peak 214 from cnoeabs.peaks (8.05, 1.45, 30.46 ppm; 4.91 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 17 + HB3 ARG 16 OK 100 100 100 100 4.0-4.2 4.3=100 H ASP 18 + HB3 ARG 16 OK 64 73 100 87 5.7-6.3 6122/4.1=37, 4.5/6106=36...(11) H VAL 50 + HB3 ARG 16 OK 40 100 65 62 5.3-7.4 6634/8160=35...(7) Violated in 0 structures by 0.00 A. Peak 215 from cnoeabs.peaks (8.73, 2.14, 28.98 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 16 + HG2 ARG 16 OK 100 100 100 100 1.8-4.0 6092=100, 6093/1.8=81...(9) H MET 76 + HB3 GLU 75 OK 41 41 100 100 2.5-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 216 from cnoeabs.peaks (3.93, 2.14, 28.98 ppm; 4.24 A): 3 out of 8 assignments used, quality = 1.00: * HA ARG 16 + HG2 ARG 16 OK 100 100 100 100 3.3-3.8 4.0=100 HA LEU 17 + HG2 ARG 16 OK 82 87 95 99 3.0-6.1 3.0/6107=78, ~6108=48...(15) HA GLU 72 + HB3 GLU 75 OK 57 58 100 97 3.0-4.6 7034/4.0=53, 8771/3.0=52...(7) HA LYS 37 - HB3 GLU 75 far 0 61 0 - 6.7-10.8 HA LYS 37 - HG2 ARG 16 far 0 99 0 - 7.8-10.5 HB2 SER 46 - HG2 ARG 16 far 0 68 0 - 9.1-12.3 HA CYS 54 - HB3 GLU 75 far 0 39 0 - 9.2-11.0 HA GLU 49 - HG2 ARG 16 far 0 76 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 217 from cnoeabs.peaks (2.22, 2.14, 28.98 ppm; 4.15 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 16 + HG2 ARG 16 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 71 + HB3 GLU 75 OK 51 59 95 90 2.4-6.0 ~9008=37, 8784/3.0=36...(15) HB VAL 78 + HB3 GLU 75 OK 38 62 65 94 4.5-5.8 2489/3.0=68, ~8785=38...(13) HB2 PRO 11 - HG2 ARG 16 poor 15 73 20 - 5.0-11.4 HG2 GLU 72 - HB3 GLU 75 poor 11 55 20 - 4.7-8.0 HB VAL 50 - HG2 ARG 16 far 10 100 10 - 5.4-8.5 HG2 GLU 40 - HG2 ARG 16 far 0 83 0 - 6.7-9.3 HB2 GLU 40 - HG2 ARG 16 far 0 83 0 - 6.7-9.5 HG2 GLU 40 - HB3 GLU 75 far 0 46 0 - 7.0-13.1 HB2 GLU 40 - HB3 GLU 75 far 0 46 0 - 8.0-11.5 HG2 GLU 49 - HG2 ARG 16 far 0 71 0 - 9.2-13.2 HB VAL 78 - HG2 ARG 16 far 0 100 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (1.45, 2.14, 28.98 ppm; 4.80 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 16 + HG2 ARG 16 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 39 + HG2 ARG 16 OK 93 93 100 99 2.0-4.5 7922/3.9=57...(13) QB ALA 45 + HG2 ARG 16 OK 42 98 45 95 5.0-7.5 8068=67, 8064/3.0=62...(6) QB ALA 79 + HB3 GLU 75 OK 25 53 60 79 4.8-6.8 ~7101=34, ~8769=30...(10) QB ALA 39 - HB3 GLU 75 far 0 54 0 - 8.0-10.7 HG3 LYS 84 - HB3 GLU 75 far 0 42 0 - 9.2-19.2 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (2.14, 2.14, 28.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 16 + HG2 ARG 16 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 37 37 - 100 Peak 220 from cnoeabs.peaks (1.13, 2.14, 28.98 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 16 + HG2 ARG 16 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 19 - HG2 ARG 16 far 4 71 5 - 5.1-8.0 HG12 ILE 33 - HB3 GLU 75 far 0 49 0 - 6.3-10.7 QG2 VAL 53 - HG2 ARG 16 far 0 68 0 - 6.7-9.5 QG2 VAL 53 - HB3 GLU 75 far 0 36 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 221 from cnoeabs.peaks (2.96, 2.14, 28.98 ppm; 5.58 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 16 + HG2 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 34 - HB3 GLU 75 poor 9 42 70 29 6.4-9.7 7767/7296=28 Violated in 0 structures by 0.00 A. Peak 222 from cnoeabs.peaks (3.67, 2.14, 28.98 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HG2 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 47 - HG2 ARG 16 far 10 65 15 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 224 from cnoeabs.peaks (8.73, 1.13, 28.98 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.5-4.2 5.0=100 H ARG 16 + HG13 ILE 19 OK 27 54 50 99 4.2-7.1 ~8719=60, ~7394=44...(15) H MET 76 - HG12 ILE 33 far 0 54 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 225 from cnoeabs.peaks (3.93, 1.13, 28.98 ppm; 4.70 A): 3 out of 12 assignments used, quality = 1.00: * HA ARG 16 + HG3 ARG 16 OK 100 100 100 100 3.4-4.2 4.0=100 HA LEU 17 + HG3 ARG 16 OK 82 87 95 100 3.2-6.4 3.0/6108=85, ~6107=61...(16) HA ARG 16 + HG13 ILE 19 OK 54 54 100 100 2.0-4.7 8719/2.1=88, 193/4.8=49...(20) HA LEU 17 - HG13 ILE 19 far 2 41 5 - 4.6-7.5 HA GLU 72 - HG12 ILE 33 far 0 75 0 - 6.8-8.9 HA LYS 37 - HG3 ARG 16 far 0 99 0 - 7.5-10.1 HA CYS 54 - HG12 ILE 33 far 0 52 0 - 8.4-10.7 HB2 SER 46 - HG3 ARG 16 far 0 68 0 - 8.9-12.0 HB2 SER 46 - HG13 ILE 19 far 0 30 0 - 9.1-12.6 HA GLU 49 - HG13 ILE 19 far 0 34 0 - 9.2-11.6 HA LYS 37 - HG12 ILE 33 far 0 78 0 - 9.3-12.2 HA GLU 49 - HG3 ARG 16 far 0 76 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 226 from cnoeabs.peaks (2.22, 1.13, 28.98 ppm; 4.42 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 + HG12 ILE 33 OK 49 76 65 99 4.5-7.6 3.0/7293=50...(19) HB VAL 50 + HG13 ILE 19 OK 47 53 90 98 4.4-6.2 7387/3.1=61, 7391/2.1=44...(15) HB VAL 50 + HG3 ARG 16 OK 24 100 25 95 5.3-8.6 ~8155=41, ~7303=40...(15) HB2 PRO 11 - HG3 ARG 16 poor 18 73 25 - 5.2-10.1 HB2 PRO 11 - HG13 ILE 19 poor 11 33 35 - 4.7-11.5 HB2 ARG 16 - HG13 ILE 19 far 3 54 5 - 4.6-7.4 HG2 GLU 40 - HG3 ARG 16 far 0 83 0 - 6.4-9.2 HB2 GLU 40 - HG3 ARG 16 far 0 83 0 - 6.4-8.9 HG2 GLU 72 - HG12 ILE 33 far 0 71 0 - 6.9-10.7 HB VAL 78 - HG3 ARG 16 far 0 100 0 - 9.7-12.9 HG2 GLU 49 - HG13 ILE 19 far 0 31 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (1.45, 1.13, 28.98 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 39 + HG3 ARG 16 OK 81 93 100 87 1.9-4.1 7922/3.9=26...(14) QB ALA 45 - HG3 ARG 16 far 5 98 5 - 4.8-8.0 HB3 ARG 16 - HG13 ILE 19 far 3 54 5 - 4.0-6.7 QB ALA 39 - HG13 ILE 19 far 0 46 0 - 5.1-8.1 QB ALA 45 - HG13 ILE 19 far 0 50 0 - 8.2-10.1 QB ALA 39 - HG12 ILE 33 far 0 70 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (2.14, 1.13, 28.98 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 16 + HG3 ARG 16 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 16 - HG13 ILE 19 far 3 54 5 - 5.1-8.0 HB3 GLU 75 - HG12 ILE 33 far 0 49 0 - 6.3-10.7 HB2 LEU 41 - HG3 ARG 16 far 0 68 0 - 7.3-10.1 HB2 MET 27 - HG12 ILE 33 far 0 74 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 229 from cnoeabs.peaks (1.13, 1.13, 28.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + HG3 ARG 16 OK 100 100 - 100 HG12 ILE 33 + HG12 ILE 33 OK 63 63 - 100 HG13 ILE 19 + HG13 ILE 19 OK 31 31 - 100 Peak 230 from cnoeabs.peaks (2.96, 1.13, 28.98 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 34 + HG12 ILE 33 OK 39 56 80 87 4.8-7.3 4.0/6405=63, 7763/4.2=49...(4) HD2 ARG 16 - HG13 ILE 19 far 3 54 5 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 231 from cnoeabs.peaks (3.67, 1.13, 28.98 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 47 + HG13 ILE 19 OK 25 28 90 98 4.0-7.2 ~8095=68, 8092/2.1=61...(12) HA2 GLY 47 - HG3 ARG 16 far 10 65 15 - 4.8-9.5 HD3 ARG 16 - HG13 ILE 19 far 3 54 5 - 4.8-9.8 Violated in 0 structures by 0.00 A. Peak 232 from cnoeabs.peaks (8.05, 1.13, 28.98 ppm; 5.89 A): 5 out of 6 assignments used, quality = 1.00: * H LEU 17 + HG3 ARG 16 OK 100 100 100 100 2.2-4.8 6108=100, 6107/1.8=100...(17) H ASP 18 + HG3 ARG 16 OK 72 73 100 98 4.8-7.2 4.5/6108=86...(9) H LEU 17 + HG13 ILE 19 OK 52 54 100 97 4.0-7.1 6139/4.8=45, 3.6/189=37...(12) H ASP 18 + HG13 ILE 19 OK 32 33 100 98 4.0-6.2 4.6/6149=60, 4.0/7369=56...(12) H VAL 50 + HG13 ILE 19 OK 29 53 60 91 6.4-8.4 8172/2.1=56, 7375/3.1=50...(8) H VAL 50 - HG3 ARG 16 poor 8 100 25 32 6.6-9.8 214/3.0=17, 6633/226=10...(5) Violated in 0 structures by 0.00 A. Peak 234 from cnoeabs.peaks (3.93, 2.96, 44.65 ppm; 6.50 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 16 + HD2 ARG 16 OK 100 100 100 100 4.1-5.5 5.2=100 HA LEU 17 + HD2 ARG 16 OK 87 87 100 100 3.6-8.0 ~6107=79, ~6108=78...(17) HA LYS 37 - HD2 ARG 16 poor 20 99 20 - 7.5-12.2 HB2 SER 46 - HD2 ARG 16 far 3 68 5 - 7.8-11.8 HA GLU 49 - HD2 ARG 16 far 0 76 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 235 from cnoeabs.peaks (2.22, 2.96, 44.65 ppm; 4.79 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 16 + HD2 ARG 16 OK 100 100 100 100 2.4-4.2 3.5=100 HB2 GLU 40 - HD2 ARG 16 poor 17 83 20 - 5.7-10.8 HB2 PRO 11 - HD2 ARG 16 poor 15 73 20 - 3.5-11.3 HG2 GLU 40 - HD2 ARG 16 far 12 83 15 - 5.4-10.5 HB VAL 50 - HD2 ARG 16 far 10 100 10 - 5.2-9.7 HG2 GLU 49 - HD2 ARG 16 far 0 71 0 - 8.9-12.5 HB VAL 78 - HD2 ARG 16 far 0 100 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 236 from cnoeabs.peaks (1.45, 2.96, 44.65 ppm; 4.13 A): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + HD2 ARG 16 OK 100 100 100 100 2.2-3.8 3.5=100 QB ALA 39 + HD2 ARG 16 OK 87 93 95 98 2.1-5.9 7922/2.9=52, 227/3.0=33...(17) QB ALA 45 + HD2 ARG 16 OK 63 98 65 98 4.1-7.1 8064=57, 8072/8155=53...(9) Violated in 0 structures by 0.00 A. Peak 237 from cnoeabs.peaks (2.14, 2.96, 44.65 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 16 + HD2 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 41 - HD2 ARG 16 far 0 68 0 - 6.8-11.5 HB3 MET 82 - HD2 ARG 16 far 0 92 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 238 from cnoeabs.peaks (1.13, 2.96, 44.65 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + HD2 ARG 16 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 19 - HD2 ARG 16 far 0 71 0 - 6.0-9.8 QG2 VAL 53 - HD2 ARG 16 far 0 68 0 - 6.1-9.8 Violated in 0 structures by 0.00 A. Peak 239 from cnoeabs.peaks (2.96, 2.96, 44.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 16 + HD2 ARG 16 OK 100 100 - 100 Peak 240 from cnoeabs.peaks (3.67, 2.96, 44.65 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HD2 ARG 16 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 47 - HD2 ARG 16 far 3 65 5 - 4.8-9.7 Violated in 0 structures by 0.00 A. Peak 243 from cnoeabs.peaks (3.93, 3.67, 44.65 ppm; 6.50 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 16 + HD3 ARG 16 OK 100 100 100 100 3.0-5.5 5.2=100 HA LEU 17 + HD3 ARG 16 OK 87 87 100 100 2.7-7.0 ~6107=79, ~6108=78...(18) HA LYS 37 - HD3 ARG 16 far 15 99 15 - 6.6-11.8 HB2 SER 46 - HD3 ARG 16 far 10 68 15 - 7.2-12.4 HA GLU 49 - HD3 ARG 16 far 0 76 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 244 from cnoeabs.peaks (2.22, 3.67, 44.65 ppm; 6.09 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 16 + HD3 ARG 16 OK 100 100 100 100 2.2-3.8 3.5=100 HB VAL 50 + HD3 ARG 16 OK 70 100 70 100 5.5-9.6 2.1/7297=98, ~8155=88...(14) HB2 PRO 11 + HD3 ARG 16 OK 39 73 60 88 4.6-12.0 ~8566=38, 6090/6.0=20...(13) HG2 GLU 49 - HD3 ARG 16 far 7 71 10 - 7.4-12.9 HG2 GLU 40 - HD3 ARG 16 lone 6 83 45 17 5.9-10.5 7954/245=9, 7309/2.9=5, ~7309=1 HB2 GLU 40 - HD3 ARG 16 lone 5 83 45 13 4.4-10.6 7937/245=5, ~7309=3, 7309/2.9=2 HB VAL 78 - HD3 ARG 16 far 0 100 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 245 from cnoeabs.peaks (1.45, 3.67, 44.65 ppm; 4.50 A): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + HD3 ARG 16 OK 100 100 100 100 2.2-3.8 3.5=100 QB ALA 39 + HD3 ARG 16 OK 91 93 100 98 2.0-5.3 7922/2.9=61, ~7918=38...(17) QB ALA 45 + HD3 ARG 16 OK 82 98 85 98 3.3-7.0 8064/1.8=66, 8068/3.0=58...(9) Violated in 0 structures by 0.00 A. Peak 246 from cnoeabs.peaks (2.14, 3.67, 44.65 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 16 + HD3 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 41 - HD3 ARG 16 far 0 68 0 - 6.5-10.6 HB3 MET 82 - HD3 ARG 16 far 0 92 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 247 from cnoeabs.peaks (1.13, 3.67, 44.65 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + HD3 ARG 16 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 19 - HD3 ARG 16 far 4 71 5 - 4.8-9.8 QG2 VAL 53 - HD3 ARG 16 far 0 68 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 248 from cnoeabs.peaks (2.96, 3.67, 44.65 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 16 + HD3 ARG 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 249 from cnoeabs.peaks (3.67, 3.67, 44.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 16 + HD3 ARG 16 OK 100 100 - 100 Peak 251 from cnoeabs.peaks (8.05, 3.95, 57.76 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 17 + HA LEU 17 OK 100 100 100 100 2.8-2.9 3.0=100 H ASP 18 + HA LEU 17 OK 73 73 100 100 3.5-3.6 3.6=100 H VAL 50 - HA LEU 17 far 0 100 0 - 8.2-9.7 H LEU 17 - HA LYS 37 far 0 84 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 252 from cnoeabs.peaks (3.95, 3.95, 57.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HA LEU 17 OK 100 100 - 100 HA LYS 37 + HA LYS 37 OK 76 76 - 100 Peak 253 from cnoeabs.peaks (1.17, 3.95, 57.76 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 17 + HA LEU 17 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LEU 17 - HA LYS 37 far 0 84 0 - 6.5-7.8 QG2 VAL 53 - HA LEU 17 far 0 98 0 - 7.1-8.2 QG2 VAL 53 - HA LYS 37 far 0 79 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 254 from cnoeabs.peaks (2.17, 3.95, 57.76 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 17 + HA LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 17 - HA LYS 37 far 0 84 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 255 from cnoeabs.peaks (1.49, 3.95, 57.76 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 17 + HA LEU 17 OK 100 100 100 100 2.8-3.5 3.7=100 QB ALA 15 - HA LEU 17 far 0 92 0 - 6.4-6.7 QB ALA 45 - HA LEU 17 far 0 60 0 - 7.2-9.1 HG LEU 17 - HA LYS 37 far 0 84 0 - 8.3-9.3 QB ALA 79 - HA LYS 37 far 0 57 0 - 9.8-12.3 QB ALA 45 - HA LYS 37 far 0 44 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (0.74, 3.95, 57.76 ppm; 2.95 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 17 + HA LEU 17 OK 98 100 100 98 2.1-2.7 289=82, 6115/3.0=20...(30) QD1 LEU 20 + HA LEU 17 OK 85 90 100 94 1.9-3.5 7446=36, 3.1/386=28...(28) QD2 LEU 20 + HA LEU 17 OK 27 63 50 87 4.2-5.5 2.1/7446=33, 3.1/386=28...(21) QD1 LEU 17 - HA LYS 37 far 0 84 0 - 5.1-6.2 QG2 ILE 38 - HA LEU 17 far 0 60 0 - 5.4-6.4 QD1 LEU 20 - HA LYS 37 far 0 70 0 - 5.8-7.5 QG2 ILE 38 - HA LYS 37 far 0 44 0 - 6.1-6.1 QD1 ILE 22 - HA LEU 17 far 0 78 0 - 6.5-6.8 QD2 LEU 20 - HA LYS 37 far 0 46 0 - 6.6-8.6 HG3 LYS 51 - HA LEU 17 far 0 65 0 - 9.0-13.9 HG2 LYS 51 - HA LEU 17 far 0 63 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (0.85, 3.95, 57.76 ppm; 4.21 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 17 + HA LEU 17 OK 100 100 100 100 3.8-4.0 3.9=100 QD2 LEU 41 + HA LYS 37 OK 32 57 70 81 4.1-6.3 4.8/6533=32, 7982/4.9=24...(9) QD2 LEU 17 + HA LYS 37 OK 21 84 35 73 5.4-7.2 7345/3.0=29, ~7344=28...(7) QD2 LEU 41 - HA LEU 17 far 0 76 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 258 from cnoeabs.peaks (8.07, 3.95, 57.76 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 18 + HA LEU 17 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 17 + HA LEU 17 OK 73 73 100 100 2.8-2.9 3.0=100 H GLU 14 - HA LEU 17 far 0 95 0 - 6.8-8.0 H VAL 50 - HA LEU 17 far 0 81 0 - 8.2-9.7 H LEU 17 - HA LYS 37 far 0 54 0 - 8.9-10.2 H GLU 14 - HA LYS 37 far 0 75 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 259 from cnoeabs.peaks (8.21, 3.95, 57.76 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 20 + HA LEU 17 OK 100 100 100 100 3.4-3.7 6155=58, 387/386=52...(20) Violated in 0 structures by 0.00 A. Peak 260 from cnoeabs.peaks (2.00, 3.95, 57.76 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.96: * HB2 LEU 20 + HA LEU 17 OK 84 100 85 98 3.2-5.4 386=65, 1.8/395=44...(19) HB ILE 19 + HA LEU 17 OK 75 92 95 86 4.4-5.2 4.5/259=32, 334=23...(20) HG12 ILE 19 - HA LEU 17 far 9 93 10 - 5.0-6.2 HG2 GLU 13 - HA LEU 17 far 0 63 0 - 5.6-10.0 HB2 GLU 13 - HA LEU 17 far 0 89 0 - 6.2-9.5 HB2 LYS 21 - HA LEU 17 far 0 92 0 - 6.3-7.3 HB2 GLU 13 - HA LYS 37 far 0 68 0 - 6.6-13.2 HG2 GLU 13 - HA LYS 37 far 0 46 0 - 6.7-12.4 HB2 GLU 14 - HA LEU 17 far 0 100 0 - 7.1-7.6 HB2 GLU 75 - HA LYS 37 far 0 54 0 - 7.2-9.6 HB3 GLU 14 - HA LEU 17 far 0 97 0 - 7.6-8.3 HB2 LEU 20 - HA LYS 37 far 0 84 0 - 8.8-10.5 Violated in 13 structures by 0.34 A. Peak 261 from cnoeabs.peaks (1.37, 3.95, 57.76 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.98: * HB3 LEU 20 + HA LEU 17 OK 89 100 90 99 2.7-5.3 1.8/386=60, 395=49...(23) HG3 LYS 37 + HA LYS 37 OK 78 78 100 100 2.5-4.2 4.0=77, 6473/3.0=50...(24) HG3 LYS 37 - HA LEU 17 far 0 97 0 - 8.3-10.7 HB3 LEU 20 - HA LYS 37 far 0 84 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 262 from cnoeabs.peaks (3.89, 1.17, 40.84 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 14 + HB2 LEU 17 OK 100 100 100 100 3.3-4.2 142=100, 143/1.8=94...(13) HA GLU 40 - HB2 LEU 17 far 4 78 5 - 5.6-7.3 HA LEU 20 - HB2 LEU 17 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 263 from cnoeabs.peaks (8.05, 1.17, 40.84 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.5-2.9 6112=100, 6113/1.8=84...(12) H ASP 18 + HB2 LEU 17 OK 72 73 100 98 3.8-4.1 4.1=70, 6127/1.8=55...(14) Violated in 0 structures by 0.00 A. Peak 264 from cnoeabs.peaks (3.95, 1.17, 40.84 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.3-2.4 3.0=100 HA ARG 16 - HB2 LEU 17 far 0 87 0 - 5.9-6.1 HA LYS 37 - HB2 LEU 17 far 0 96 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 265 from cnoeabs.peaks (1.17, 1.17, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 17 + HB2 LEU 17 OK 100 100 - 100 Peak 266 from cnoeabs.peaks (2.17, 1.17, 40.84 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HB2 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 267 from cnoeabs.peaks (1.49, 1.17, 40.84 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 17 + HB2 LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 15 - HB2 LEU 17 far 0 92 0 - 6.0-6.9 QB ALA 45 - HB2 LEU 17 far 0 60 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 268 from cnoeabs.peaks (0.74, 1.17, 40.84 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.0-2.5 3.1=100 QD1 LEU 20 + HB2 LEU 17 OK 89 90 100 98 3.4-4.9 7446/3.0=39...(29) QD2 LEU 20 - HB2 LEU 17 far 0 63 0 - 5.3-7.2 QG2 ILE 38 - HB2 LEU 17 far 0 60 0 - 6.4-7.4 QD1 ILE 22 - HB2 LEU 17 far 0 78 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 269 from cnoeabs.peaks (0.85, 1.17, 40.84 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.2-2.7 3.1=100 QD2 LEU 41 - HB2 LEU 17 far 0 76 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 270 from cnoeabs.peaks (8.07, 1.17, 40.84 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB2 LEU 17 OK 100 100 100 100 3.8-4.1 6127/1.8=78, 4.1=77...(14) H LEU 17 + HB2 LEU 17 OK 73 73 100 99 2.5-2.9 4.0=81, 6113/1.8=64...(11) H GLU 14 - HB2 LEU 17 poor 19 95 20 - 5.2-6.9 Violated in 0 structures by 0.00 A. Peak 271 from cnoeabs.peaks (3.89, 2.17, 40.84 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 14 + HB3 LEU 17 OK 100 100 100 100 2.3-3.5 143=100, 142/1.8=78...(14) HA GLU 40 - HB3 LEU 17 far 0 78 0 - 7.0-8.6 HA LEU 20 - HB3 LEU 17 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 272 from cnoeabs.peaks (8.05, 2.17, 40.84 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.2-2.5 6113=100, 6112/1.8=82...(14) H ASP 18 + HB3 LEU 17 OK 72 73 100 98 2.3-2.9 6127=73, 4.5/6113=39...(14) Violated in 0 structures by 0.00 A. Peak 273 from cnoeabs.peaks (3.95, 2.17, 40.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 16 - HB3 LEU 17 far 0 87 0 - 5.5-5.7 HA LYS 37 - HB3 LEU 17 far 0 96 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 274 from cnoeabs.peaks (1.17, 2.17, 40.84 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 53 - HB3 LEU 17 far 0 98 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 275 from cnoeabs.peaks (2.17, 2.17, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HB3 LEU 17 OK 100 100 - 100 Peak 276 from cnoeabs.peaks (1.49, 2.17, 40.84 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.4-2.7 3.0=100 QB ALA 15 - HB3 LEU 17 far 0 92 0 - 5.4-5.7 QB ALA 45 - HB3 LEU 17 far 0 60 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 277 from cnoeabs.peaks (0.74, 2.17, 40.84 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 20 + HB3 LEU 17 OK 58 90 65 99 4.3-5.8 7446/3.0=43, 268/1.8=38...(26) QD2 LEU 20 - HB3 LEU 17 far 0 63 0 - 6.4-7.8 QD1 ILE 22 - HB3 LEU 17 far 0 78 0 - 6.6-7.2 QG2 ILE 38 - HB3 LEU 17 far 0 60 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 278 from cnoeabs.peaks (0.85, 2.17, 40.84 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.1-2.5 3.1=100 QD2 LEU 41 - HB3 LEU 17 far 0 76 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 279 from cnoeabs.peaks (8.07, 2.17, 40.84 ppm; 3.73 A): 3 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB3 LEU 17 OK 100 100 100 100 2.3-2.9 6127=100, 4.5/6113=42...(14) H LEU 17 + HB3 LEU 17 OK 73 73 100 99 2.2-2.5 4.0=79, 6112/1.8=62...(13) H GLU 14 + HB3 LEU 17 OK 44 95 50 94 4.6-6.0 3.0/143=64, ~142=33...(11) Violated in 0 structures by 0.00 A. Peak 280 from cnoeabs.peaks (8.05, 1.49, 26.60 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 17 + HG LEU 17 OK 100 100 100 100 4.1-4.5 6113/3.0=92, 6112/3.0=91...(11) H ASP 18 + HG LEU 17 OK 73 73 100 100 2.9-3.9 3.0/7363=69, 6127/3.0=64...(13) Violated in 0 structures by 0.00 A. Peak 281 from cnoeabs.peaks (3.95, 1.49, 26.60 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 17 + HG LEU 17 OK 100 100 100 100 2.8-3.5 3.7=100 HA ARG 16 - HG LEU 17 far 0 87 0 - 6.9-7.3 HA LYS 37 - HG LEU 17 far 0 96 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 282 from cnoeabs.peaks (1.17, 1.49, 26.60 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 53 - HG LEU 17 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 283 from cnoeabs.peaks (2.17, 1.49, 26.60 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HG LEU 17 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 284 from cnoeabs.peaks (1.49, 1.49, 26.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 17 + HG LEU 17 OK 100 100 - 100 Peak 285 from cnoeabs.peaks (0.74, 1.49, 26.60 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 20 + HG LEU 17 OK 45 90 55 90 3.4-5.6 7446/3.7=27, 268/3.0=22...(21) QD2 LEU 20 - HG LEU 17 far 0 63 0 - 5.0-7.2 QD1 ILE 22 - HG LEU 17 far 0 78 0 - 6.1-6.8 QG2 ILE 38 - HG LEU 17 far 0 60 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 286 from cnoeabs.peaks (0.85, 1.49, 26.60 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 287 from cnoeabs.peaks (8.07, 1.49, 26.60 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + HG LEU 17 OK 100 100 100 100 2.9-3.9 6127/3.0=88, 6130/2.1=74...(13) H LEU 17 + HG LEU 17 OK 73 73 100 100 4.1-4.5 5.1=89, 6113/3.0=68...(11) H GLU 14 - HG LEU 17 far 0 95 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 288 from cnoeabs.peaks (8.05, 0.74, 23.19 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 17 + QD1 LEU 17 OK 100 100 100 100 4.1-4.3 4.5=85, 3.0/289=82...(16) H ASP 18 + QD1 LEU 17 OK 73 73 100 100 3.9-4.8 3.6/289=72, 6127/3.1=53...(25) H VAL 50 - QD1 LEU 17 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 289 from cnoeabs.peaks (3.95, 0.74, 23.19 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.97: * HA LEU 17 + QD1 LEU 17 OK 97 100 100 97 2.1-2.7 3.9=52, 3.0/6115=23...(30) HA LYS 37 - QD1 LEU 17 far 0 96 0 - 5.1-6.2 HA ARG 16 - QD1 LEU 17 far 0 87 0 - 6.1-6.7 HA CYS 54 - QD1 LEU 17 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 290 from cnoeabs.peaks (1.17, 0.74, 23.19 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.0-2.5 3.1=100 QG2 VAL 53 - QD1 LEU 17 far 0 98 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 291 from cnoeabs.peaks (2.17, 0.74, 23.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + QD1 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 292 from cnoeabs.peaks (1.49, 0.74, 23.19 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 15 - QD1 LEU 17 far 0 92 0 - 6.8-7.2 QB ALA 45 - QD1 LEU 17 far 0 60 0 - 7.7-9.3 HG13 ILE 33 - QD1 LEU 17 far 0 92 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 293 from cnoeabs.peaks (0.74, 0.74, 23.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 Peak 294 from cnoeabs.peaks (0.85, 0.74, 23.19 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + QD1 LEU 17 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 41 - QD1 LEU 17 far 0 76 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 295 from cnoeabs.peaks (8.07, 0.74, 23.19 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 18 + QD1 LEU 17 OK 100 100 100 100 3.9-4.8 3.6/289=72, 6127/3.1=72...(26) H LEU 17 + QD1 LEU 17 OK 73 73 100 100 4.1-4.3 4.5=86, 3.0/289=83...(16) H GLU 14 - QD1 LEU 17 far 0 95 0 - 6.1-8.0 H VAL 50 - QD1 LEU 17 far 0 81 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 296 from cnoeabs.peaks (8.05, 0.85, 25.87 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 17 + QD2 LEU 17 OK 100 100 100 100 4.1-4.2 6116=100, 6113/3.1=82...(12) H ASP 18 + QD2 LEU 17 OK 73 73 100 100 3.6-4.3 6127/3.1=56, 6130=53...(17) Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (3.95, 0.85, 25.87 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 17 + QD2 LEU 17 OK 100 100 100 100 3.8-4.0 3.9=100 HA LYS 37 + QD2 LEU 17 OK 25 96 35 73 5.4-7.2 3.0/7345=31, ~7344=29...(7) HA ARG 16 - QD2 LEU 17 far 0 87 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 298 from cnoeabs.peaks (1.17, 0.85, 25.87 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.2-2.7 3.1=100 QG2 VAL 53 - QD2 LEU 17 far 0 98 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 299 from cnoeabs.peaks (2.17, 0.85, 25.87 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 300 from cnoeabs.peaks (1.49, 0.85, 25.87 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 15 - QD2 LEU 17 far 0 92 0 - 6.1-6.6 QB ALA 45 - QD2 LEU 17 far 0 60 0 - 8.7-10.5 HG13 ILE 33 - QD2 LEU 17 far 0 92 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 301 from cnoeabs.peaks (0.74, 0.85, 25.87 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + QD2 LEU 17 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 20 + QD2 LEU 17 OK 37 90 45 92 4.3-5.2 7446/3.9=21, 268/3.1=19...(28) QD2 LEU 20 - QD2 LEU 17 far 0 63 0 - 5.6-7.0 QD1 ILE 22 - QD2 LEU 17 far 0 78 0 - 6.5-7.1 QG2 ILE 38 - QD2 LEU 17 far 0 60 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 302 from cnoeabs.peaks (0.85, 0.85, 25.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 Peak 303 from cnoeabs.peaks (8.07, 0.85, 25.87 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: * H ASP 18 + QD2 LEU 17 OK 100 100 100 100 3.6-4.3 6127/3.1=77, 6130=73...(17) H LEU 17 + QD2 LEU 17 OK 73 73 100 100 4.1-4.2 4.5=97, 6113/3.1=61...(12) H GLU 14 + QD2 LEU 17 OK 56 95 60 98 5.0-6.6 3.0/7962=70, ~143=36...(11) Violated in 0 structures by 0.00 A. Peak 304 from cnoeabs.peaks (8.07, 4.34, 57.84 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 18 + HA ASP 18 OK 100 100 100 100 2.8-2.8 3.0=100 H LEU 17 - HA ASP 18 far 0 73 0 - 5.1-5.4 H GLU 14 - HA ASP 18 far 0 95 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 305 from cnoeabs.peaks (4.34, 4.34, 57.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 18 + HA ASP 18 OK 100 100 - 100 Peak 306 from cnoeabs.peaks (2.65, 4.34, 57.84 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (2.82, 4.34, 57.84 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 308 from cnoeabs.peaks (7.77, 4.34, 57.84 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 19 + HA ASP 18 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 309 from cnoeabs.peaks (8.69, 4.34, 57.84 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HA ASP 18 OK 100 100 100 100 3.2-3.6 6175=100, 443/310=58...(18) Violated in 0 structures by 0.00 A. Peak 310 from cnoeabs.peaks (1.98, 4.34, 57.84 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.99: * HB2 LYS 21 + HA ASP 18 OK 99 100 100 99 2.7-3.5 1.8/311=64, 442=60...(17) HB2 LEU 20 - HA ASP 18 far 14 92 15 - 4.7-6.7 HG12 ILE 19 - HA ASP 18 far 0 100 0 - 5.3-5.8 HB ILE 19 - HA ASP 18 far 0 100 0 - 5.7-5.9 HB2 GLU 14 - HA ASP 18 far 0 97 0 - 6.3-8.2 HB3 GLU 14 - HA ASP 18 far 0 71 0 - 7.5-9.4 HG2 GLU 13 - HA ASP 18 far 0 95 0 - 9.1-12.7 HB3 HIS 4 - HA ASP 18 far 0 100 0 - 9.4-28.8 HB2 GLU 13 - HA ASP 18 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 311 from cnoeabs.peaks (1.79, 4.34, 57.84 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 21 + HA ASP 18 OK 100 100 100 100 4.3-5.1 1.8/310=83, 454=71...(20) HG2 ARG 25 - HA ASP 18 far 0 99 0 - 7.0-11.3 HG3 ARG 25 - HA ASP 18 far 0 100 0 - 7.2-11.2 HG2 PRO 11 - HA ASP 18 far 0 96 0 - 7.8-13.7 Violated in 20 structures by 0.66 A. Peak 312 from cnoeabs.peaks (4.26, 2.65, 40.31 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 15 + HB2 ASP 18 OK 99 100 100 99 2.9-5.0 178/1.8=79, 177=77...(8) Violated in 15 structures by 0.18 A. Peak 313 from cnoeabs.peaks (8.07, 2.65, 40.31 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB2 ASP 18 OK 100 100 100 100 2.1-3.5 6132=94, 6133/1.8=81...(13) H LEU 17 - HB2 ASP 18 far 11 73 15 - 4.5-6.2 H GLU 14 - HB2 ASP 18 far 0 95 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 314 from cnoeabs.peaks (4.34, 2.65, 40.31 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 18 + HB2 ASP 18 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 315 from cnoeabs.peaks (2.65, 2.65, 40.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Peak 316 from cnoeabs.peaks (2.82, 2.65, 40.31 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 18 + HB2 ASP 18 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 317 from cnoeabs.peaks (7.77, 2.65, 40.31 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + HB2 ASP 18 OK 100 100 100 100 2.4-4.1 6143=100, 6144/1.8=82...(14) HE1 HIS 23 - HB2 ASP 18 far 0 78 0 - 9.4-12.5 Violated in 1 structures by 0.00 A. Peak 318 from cnoeabs.peaks (4.26, 2.82, 40.31 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + HB3 ASP 18 OK 100 100 100 100 2.5-4.6 178=100, 312/1.8=68...(10) Violated in 6 structures by 0.11 A. Peak 319 from cnoeabs.peaks (8.07, 2.82, 40.31 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB3 ASP 18 OK 100 100 100 100 2.1-3.1 6133=100, 313/1.8=66...(10) H LEU 17 + HB3 ASP 18 OK 40 73 85 65 4.3-5.5 4.5/6133=34...(7) H GLU 14 - HB3 ASP 18 far 0 95 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 320 from cnoeabs.peaks (4.34, 2.82, 40.31 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 18 + HB3 ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 321 from cnoeabs.peaks (2.65, 2.82, 40.31 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 18 + HB3 ASP 18 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 322 from cnoeabs.peaks (2.82, 2.82, 40.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 Peak 323 from cnoeabs.peaks (7.77, 2.82, 40.31 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + HB3 ASP 18 OK 100 100 100 100 2.6-3.9 6144=100, 6143/1.8=78...(12) HE1 HIS 23 - HB3 ASP 18 far 0 78 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 324 from cnoeabs.peaks (7.77, 3.74, 65.41 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + HA ILE 19 OK 100 100 100 100 2.8-2.8 3.0=100 HE1 HIS 23 - HA ILE 19 far 0 78 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (3.74, 3.74, 65.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 19 + HA ILE 19 OK 100 100 - 100 HA VAL 81 + HA VAL 81 OK 87 87 - 100 Peak 326 from cnoeabs.peaks (1.98, 3.74, 65.41 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 19 + HA ILE 19 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 19 + HA ILE 19 OK 100 100 100 100 2.6-3.2 1.8/329=63, 2.1/330=55...(24) HB2 LYS 21 - HA ILE 19 far 0 100 0 - 5.2-5.6 HB2 LEU 20 - HA ILE 19 far 0 92 0 - 5.6-6.6 HB3 HIS 4 - HA ILE 19 far 0 100 0 - 6.0-24.7 HB3 HIS 4 - HA VAL 81 far 0 86 0 - 9.7-38.3 HB2 GLU 14 - HA ILE 19 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 327 from cnoeabs.peaks (1.00, 3.74, 65.41 ppm; 3.03 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 19 + HA ILE 19 OK 100 100 100 100 2.3-2.4 3.2=84, 3.1/329=38...(28) QG1 VAL 50 + HA ILE 19 OK 55 100 65 85 3.9-5.8 338/3.0=22, 6147/3.0=18...(19) HG13 ILE 22 - HA ILE 19 far 10 97 10 - 4.2-5.0 QD1 LEU 29 - HA ILE 19 far 0 100 0 - 8.6-9.6 QG1 VAL 50 - HA VAL 81 far 0 86 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 328 from cnoeabs.peaks (1.98, 3.74, 65.41 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: HB ILE 19 + HA ILE 19 OK 100 100 100 100 3.0-3.0 3.0=100 * HG12 ILE 19 + HA ILE 19 OK 100 100 100 100 2.6-3.2 1.8/329=63, 2.1/330=55...(24) HB2 LYS 21 - HA ILE 19 far 0 100 0 - 5.2-5.6 HB2 LEU 20 - HA ILE 19 far 0 93 0 - 5.6-6.6 HB3 HIS 4 - HA ILE 19 far 0 99 0 - 6.0-24.7 HB3 HIS 4 - HA VAL 81 far 0 86 0 - 9.7-38.3 HB2 GLU 14 - HA ILE 19 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 329 from cnoeabs.peaks (1.10, 3.74, 65.41 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 19 + HA ILE 19 OK 100 100 100 100 2.5-3.4 4.0=66, 2.1/330=63...(22) QG1 VAL 53 - HA VAL 81 far 0 79 0 - 5.8-7.4 HG3 ARG 16 - HA ILE 19 far 0 71 0 - 7.6-9.3 QG1 VAL 53 - HA ILE 19 far 0 95 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 330 from cnoeabs.peaks (0.89, 3.74, 65.41 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 19 + HA ILE 19 OK 100 100 100 100 3.7-3.9 4.1=74, 2.1/329=72...(20) QG1 VAL 78 - HA VAL 81 far 0 69 0 - 5.8-6.5 QD1 LEU 41 - HA VAL 81 far 0 84 0 - 9.0-10.3 QD2 LEU 41 - HA VAL 81 far 0 69 0 - 9.5-11.4 Violated in 20 structures by 0.17 A. Peak 331 from cnoeabs.peaks (8.21, 3.74, 65.41 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 20 + HA ILE 19 OK 100 100 100 100 3.5-3.6 3.6=100 H LYS 84 + HA VAL 81 OK 22 76 55 53 3.7-7.6 7185/8928=48, 5.7/7484=2...(5) H GLY 52 - HA VAL 81 far 0 76 0 - 6.9-8.5 H GLY 52 - HA ILE 19 far 0 92 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (7.92, 3.74, 65.41 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 22 + HA ILE 19 OK 100 100 100 100 3.3-3.9 6198=100, 6212/333=71...(14) H LYS 51 - HA ILE 19 far 0 90 0 - 6.7-8.3 H THR 55 - HA VAL 81 far 0 62 0 - 8.6-10.2 H LYS 51 - HA VAL 81 far 0 74 0 - 9.1-10.6 H THR 55 - HA ILE 19 far 0 78 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 333 from cnoeabs.peaks (1.73, 3.74, 65.41 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 22 + HA ILE 19 OK 100 100 100 100 2.3-3.6 543=89, 2.1/7483=64...(19) HB2 MET 42 - HA VAL 81 far 0 72 0 - 7.7-11.1 HB3 LEU 41 - HA VAL 81 far 0 80 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 334 from cnoeabs.peaks (3.93, 1.98, 37.97 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 16 + HB ILE 19 OK 100 100 100 100 3.0-4.0 8719/3.2=62, 193/335=52...(25) HA LEU 17 + HB ILE 19 OK 81 87 100 94 4.4-5.2 259/342=40, 260=38...(23) HA CYS 54 - HB ILE 19 far 0 73 0 - 7.9-10.0 HA GLU 49 - HB ILE 19 far 0 76 0 - 8.7-9.9 HB2 SER 46 - HB ILE 19 far 0 68 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 335 from cnoeabs.peaks (7.77, 1.98, 37.97 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + HB ILE 19 OK 100 100 100 100 2.6-2.8 3.8=81, 6149/3.0=56...(26) HE1 HIS 23 - HB ILE 19 far 0 78 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 336 from cnoeabs.peaks (3.74, 1.98, 37.97 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 19 + HB ILE 19 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 11 - HB ILE 19 far 0 78 0 - 7.2-14.9 HA ARG 36 - HB ILE 19 far 0 99 0 - 8.6-10.2 HA LEU 35 - HB ILE 19 far 0 90 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 337 from cnoeabs.peaks (1.98, 1.98, 37.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 19 + HB ILE 19 OK 100 100 - 100 Peak 338 from cnoeabs.peaks (1.00, 1.98, 37.97 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 19 + HB ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 50 + HB ILE 19 OK 96 100 100 97 1.9-3.2 ~7387=27, 8162=23...(29) HG13 ILE 22 - HB ILE 19 far 0 97 0 - 7.2-7.9 QD1 LEU 29 - HB ILE 19 far 0 100 0 - 9.2-10.5 HG13 ILE 38 - HB ILE 19 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 339 from cnoeabs.peaks (1.98, 1.98, 37.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB ILE 19 + HB ILE 19 OK 100 100 - 100 Reference assignment not found: HG12 ILE 19 - HB ILE 19 Peak 340 from cnoeabs.peaks (1.10, 1.98, 37.97 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + HB ILE 19 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 16 - HB ILE 19 poor 19 71 35 76 5.0-7.1 4.0/334=25, 3.0/7388=23...(14) QG1 VAL 53 - HB ILE 19 far 0 95 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 341 from cnoeabs.peaks (0.89, 1.98, 37.97 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 19 + HB ILE 19 OK 100 100 100 100 2.1-2.5 3.2=100 QG1 VAL 78 - HB ILE 19 far 0 85 0 - 8.3-10.3 QD1 ILE 33 - HB ILE 19 far 0 85 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 342 from cnoeabs.peaks (8.21, 1.98, 37.97 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 20 + HB ILE 19 OK 100 100 100 100 2.2-2.9 4.5=81, 6151/335=65...(21) H GLY 52 - HB ILE 19 far 0 92 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 343 from cnoeabs.peaks (7.77, 1.00, 18.62 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 19 + QG2 ILE 19 OK 100 100 100 100 3.7-3.8 4.0=100 HE1 HIS 23 + QG2 ILE 19 OK 60 78 100 76 3.5-5.2 4.2/7379=54, 5.3/7386=14...(10) Violated in 0 structures by 0.00 A. Peak 344 from cnoeabs.peaks (3.74, 1.00, 18.62 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.3-2.4 3.2=100 HD2 PRO 11 - QG2 ILE 19 far 0 78 0 - 5.8-13.6 HA LEU 35 - QG2 ILE 19 far 0 90 0 - 8.7-9.8 HA ARG 36 - QG2 ILE 19 far 0 99 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 345 from cnoeabs.peaks (1.98, 1.00, 18.62 ppm; 3.15 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.5-3.2 3.1=100 HB3 HIS 4 - QG2 ILE 19 far 5 100 5 - 4.1-20.8 HB2 LEU 20 - QG2 ILE 19 far 0 92 0 - 5.0-5.8 HB2 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.2-6.6 HG2 GLU 13 - QG2 ILE 19 far 0 95 0 - 9.5-11.6 HB2 GLU 14 - QG2 ILE 19 far 0 97 0 - 9.8-10.8 HB3 GLU 14 - QG2 ILE 19 far 0 71 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 346 from cnoeabs.peaks (1.00, 1.00, 18.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 19 + QG2 ILE 19 OK 100 100 - 100 Peak 347 from cnoeabs.peaks (1.98, 1.00, 18.62 ppm; 3.15 A): 2 out of 8 assignments used, quality = 1.00: HB ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 * HG12 ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.5-3.2 3.1=100 HB3 HIS 4 - QG2 ILE 19 far 5 99 5 - 4.1-20.8 HB2 LEU 20 - QG2 ILE 19 far 0 93 0 - 5.0-5.8 HB2 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.2-6.6 HG2 GLU 13 - QG2 ILE 19 far 0 93 0 - 9.5-11.6 HB2 GLU 14 - QG2 ILE 19 far 0 98 0 - 9.8-10.8 HB3 GLU 14 - QG2 ILE 19 far 0 73 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 348 from cnoeabs.peaks (1.10, 1.00, 18.62 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 53 - QG2 ILE 19 far 0 95 0 - 5.9-7.0 HG3 ARG 16 - QG2 ILE 19 far 0 71 0 - 5.9-7.5 Violated in 1 structures by 0.00 A. Peak 349 from cnoeabs.peaks (0.89, 1.00, 18.62 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.99: * QD1 ILE 19 + QG2 ILE 19 OK 99 100 100 99 1.9-2.6 3.2=81, 330/3.2=35...(28) QG1 VAL 78 - QG2 ILE 19 far 0 85 0 - 7.5-9.2 QD1 ILE 33 - QG2 ILE 19 far 0 85 0 - 8.5-9.9 QD1 LEU 41 - QG2 ILE 19 far 0 99 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 350 from cnoeabs.peaks (8.21, 1.00, 18.62 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 20 + QG2 ILE 19 OK 100 100 100 100 3.1-3.7 4.1=100 H GLY 52 + QG2 ILE 19 OK 64 92 75 93 5.0-6.5 3.6/7385=55...(13) Violated in 0 structures by 0.00 A. Peak 351 from cnoeabs.peaks (7.77, 1.98, 28.73 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 19 + HG12 ILE 19 OK 100 100 100 100 1.9-2.6 6149/1.8=76, 6150/2.1=66...(21) H ILE 19 - HB2 GLU 14 far 0 98 0 - 7.5-8.9 HE1 HIS 23 - HG12 ILE 19 far 0 78 0 - 7.5-9.5 H ILE 19 - HB3 GLU 14 far 0 73 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 352 from cnoeabs.peaks (3.74, 1.98, 28.73 ppm; 3.44 A): 2 out of 12 assignments used, quality = 1.00: * HA ILE 19 + HG12 ILE 19 OK 100 100 100 100 2.6-3.2 329/1.8=69, 4.0=61...(24) HA GLU 75 + HB2 GLU 75 OK 90 90 100 100 2.3-2.5 3.0=100 HD2 PRO 11 - HB3 GLU 14 far 5 50 10 - 4.6-12.3 HD2 PRO 11 - HB2 GLU 14 far 0 74 0 - 5.8-12.6 HD2 PRO 11 - HG12 ILE 19 far 0 78 0 - 6.2-12.8 HA LEU 35 - HB2 GLU 75 far 0 83 0 - 6.6-8.8 HA ARG 36 - HB2 GLU 14 far 0 95 0 - 6.8-8.7 HA ARG 36 - HB3 GLU 14 far 0 70 0 - 7.2-10.0 HA ALA 57 - HB2 GLU 75 far 0 73 0 - 8.6-9.6 HA ARG 36 - HG12 ILE 19 far 0 99 0 - 9.7-11.3 HA ARG 36 - HB2 GLU 75 far 0 93 0 - 9.7-12.3 HA ILE 19 - HB2 GLU 14 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 353 from cnoeabs.peaks (1.98, 1.98, 28.73 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG12 ILE 19 + HG12 ILE 19 OK 100 100 - 100 HB2 GLU 14 + HB2 GLU 14 OK 94 94 - 100 HB2 GLU 75 + HB2 GLU 75 OK 92 92 - 100 HB3 GLU 14 + HB3 GLU 14 OK 44 44 - 100 Reference assignment not found: HB ILE 19 - HG12 ILE 19 Peak 354 from cnoeabs.peaks (1.00, 1.98, 28.73 ppm; 3.67 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 19 + HG12 ILE 19 OK 100 100 100 100 2.5-3.2 3.1=100 QG1 VAL 50 + HG12 ILE 19 OK 98 100 100 99 3.7-5.1 8162=35, 370/2.1=32...(23) HG13 ILE 38 - HB2 GLU 75 far 5 93 5 - 4.5-6.8 HG13 ILE 22 - HG12 ILE 19 far 0 97 0 - 6.4-7.3 QG1 VAL 50 - HB2 GLU 14 far 0 97 0 - 9.3-10.9 QG1 VAL 50 - HB3 GLU 14 far 0 72 0 - 9.4-11.1 QG1 VAL 50 - HB2 GLU 75 far 0 95 0 - 9.7-11.1 QG2 ILE 19 - HB2 GLU 14 far 0 98 0 - 9.8-10.8 QG2 ILE 19 - HB3 GLU 14 far 0 73 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 355 from cnoeabs.peaks (1.98, 1.98, 28.73 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG12 ILE 19 + HG12 ILE 19 OK 100 100 - 100 HB2 GLU 14 + HB2 GLU 14 OK 95 95 - 100 HB2 GLU 75 + HB2 GLU 75 OK 91 91 - 100 HB3 GLU 14 + HB3 GLU 14 OK 46 46 - 100 Peak 356 from cnoeabs.peaks (1.10, 1.98, 28.73 ppm; 3.01 A): 1 out of 9 assignments used, quality = 1.00: * HG13 ILE 19 + HG12 ILE 19 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 16 - HG12 ILE 19 far 0 71 0 - 5.7-7.3 QG1 VAL 53 - HB2 GLU 75 far 0 87 0 - 5.8-6.9 HG3 ARG 16 - HB3 GLU 14 far 0 44 0 - 6.2-8.4 HG3 ARG 16 - HB2 GLU 14 far 0 66 0 - 6.3-8.6 HG12 ILE 33 - HB2 GLU 75 far 0 93 0 - 8.1-10.8 HG13 ILE 19 - HB3 GLU 14 far 0 73 0 - 8.5-12.3 HG13 ILE 19 - HB2 GLU 14 far 0 98 0 - 8.8-11.5 QG1 VAL 53 - HG12 ILE 19 far 0 95 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 357 from cnoeabs.peaks (0.89, 1.98, 28.73 ppm; 3.31 A): 3 out of 8 assignments used, quality = 1.00: * QD1 ILE 19 + HG12 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 + HB2 GLU 75 OK 79 93 100 85 1.9-3.3 7985/3.0=37, 7976/3.0=31...(14) QD2 LEU 41 + HB2 GLU 75 OK 66 77 100 85 3.2-4.8 1416/1.8=23, ~8786=22...(14) QG1 VAL 78 - HB2 GLU 75 far 0 77 0 - 5.1-5.8 QD1 ILE 33 - HB2 GLU 75 far 0 77 0 - 5.8-8.3 QD1 ILE 19 - HB3 GLU 14 far 0 73 0 - 7.8-9.3 QD1 ILE 19 - HB2 GLU 14 far 0 98 0 - 8.0-9.0 QG1 VAL 78 - HG12 ILE 19 far 0 85 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (8.21, 1.98, 28.73 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 20 + HG12 ILE 19 OK 100 100 100 100 4.0-4.6 374/2.1=87, 6151/351=84...(17) H GLY 52 - HG12 ILE 19 far 0 92 0 - 9.2-11.2 H LEU 20 - HB2 GLU 14 far 0 98 0 - 9.2-10.4 H LYS 84 - HB2 GLU 75 far 0 85 0 - 9.2-15.3 H LEU 20 - HB3 GLU 14 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 359 from cnoeabs.peaks (7.77, 1.10, 28.73 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 19 + HG13 ILE 19 OK 100 100 100 100 1.9-3.6 6149=100, 351/1.8=81...(17) H ILE 19 - HG3 ARG 16 far 0 54 0 - 5.4-7.2 HE1 HIS 23 - HG13 ILE 19 far 0 78 0 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (3.74, 1.10, 28.73 ppm; 3.74 A): 2 out of 11 assignments used, quality = 1.00: * HA ILE 19 + HG13 ILE 19 OK 100 100 100 100 2.5-3.4 329=100, 330/2.1=70...(22) HA LEU 35 + HG12 ILE 33 OK 33 85 45 85 4.4-7.2 1070/7744=35...(12) HD2 PRO 11 - HG13 ILE 19 far 0 78 0 - 5.9-13.9 HA ARG 36 - HG3 ARG 16 far 0 51 0 - 6.2-8.9 HD2 PRO 11 - HG3 ARG 16 far 0 35 0 - 6.7-12.0 HA GLU 75 - HG12 ILE 33 far 0 92 0 - 7.6-10.0 HA ILE 19 - HG3 ARG 16 far 0 54 0 - 7.6-9.3 HA LEU 35 - HG3 ARG 16 far 0 43 0 - 8.3-11.4 HA ARG 36 - HG12 ILE 33 far 0 95 0 - 8.7-11.3 HA ARG 36 - HG13 ILE 19 far 0 99 0 - 9.1-12.6 HA ALA 57 - HG12 ILE 33 far 0 75 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (1.98, 1.10, 28.73 ppm; 2.89 A): 2 out of 20 assignments used, quality = 1.00: HG12 ILE 19 + HG13 ILE 19 OK 100 100 100 100 1.8-1.8 1.8=100 * HB ILE 19 + HG13 ILE 19 OK 99 100 100 99 2.4-3.0 3.0=92, 3.0/329=36...(20) HB2 GLU 13 - HG3 ARG 16 poor 13 53 25 - 4.0-7.9 HG2 GLU 13 - HG3 ARG 16 poor 9 47 20 - 3.8-8.3 HB3 HIS 4 - HG13 ILE 19 far 0 100 0 - 4.6-23.3 HB ILE 19 - HG3 ARG 16 far 0 54 0 - 5.0-7.1 HG12 ILE 19 - HG3 ARG 16 far 0 54 0 - 5.7-7.3 HB2 LEU 20 - HG3 ARG 16 far 0 44 0 - 5.7-10.8 HB3 GLU 14 - HG3 ARG 16 far 0 31 0 - 6.2-8.4 HB2 GLU 14 - HG3 ARG 16 far 0 49 0 - 6.3-8.6 HG2 GLU 75 - HG12 ILE 33 far 0 83 0 - 6.9-11.7 HB2 LYS 21 - HG13 ILE 19 far 0 100 0 - 7.0-8.3 HB2 LEU 20 - HG13 ILE 19 far 0 92 0 - 7.3-8.5 HB2 LEU 20 - HG12 ILE 33 far 0 87 0 - 7.8-10.2 HB2 GLU 75 - HG12 ILE 33 far 0 94 0 - 8.1-10.8 HB3 GLU 14 - HG13 ILE 19 far 0 71 0 - 8.5-12.3 HB2 GLU 14 - HG13 ILE 19 far 0 97 0 - 8.8-11.5 HB2 GLU 13 - HG13 ILE 19 far 0 100 0 - 8.8-12.5 HB2 LYS 21 - HG3 ARG 16 far 0 54 0 - 9.3-11.9 HG3 PRO 43 - HG3 ARG 16 far 0 30 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (1.00, 1.10, 28.73 ppm; 3.42 A): 4 out of 10 assignments used, quality = 1.00: * QG2 ILE 19 + HG13 ILE 19 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 50 + HG13 ILE 19 OK 72 100 75 96 3.6-5.4 354/1.8=32, 370/2.1=30...(18) QD1 LEU 29 + HG12 ILE 33 OK 33 97 35 97 4.1-6.7 7638/3.2=46, ~7635=23...(22) HG13 ILE 38 + HG12 ILE 33 OK 32 95 60 56 4.2-7.1 2.1/7898=16...(10) QG1 VAL 50 - HG3 ARG 16 poor 17 53 40 83 3.8-6.4 ~8155=23, ~7303=22...(15) QG2 VAL 69 - HG12 ILE 33 far 0 70 0 - 5.3-7.6 QG2 ILE 19 - HG3 ARG 16 far 0 54 0 - 5.9-7.5 HG13 ILE 22 - HG13 ILE 19 far 0 97 0 - 6.0-7.9 HG13 ILE 38 - HG3 ARG 16 far 0 52 0 - 9.2-12.4 QG1 VAL 50 - HG12 ILE 33 far 0 96 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 363 from cnoeabs.peaks (1.98, 1.10, 28.73 ppm; 2.89 A): 2 out of 20 assignments used, quality = 1.00: * HG12 ILE 19 + HG13 ILE 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 19 + HG13 ILE 19 OK 99 100 100 99 2.4-3.0 3.0=92, 3.0/329=36...(20) HB2 GLU 13 - HG3 ARG 16 poor 13 53 25 - 4.0-7.9 HG2 GLU 13 - HG3 ARG 16 poor 9 46 20 - 3.8-8.3 HB3 HIS 4 - HG13 ILE 19 far 0 99 0 - 4.6-23.3 HB ILE 19 - HG3 ARG 16 far 0 54 0 - 5.0-7.1 HG12 ILE 19 - HG3 ARG 16 far 0 54 0 - 5.7-7.3 HB2 LEU 20 - HG3 ARG 16 far 0 46 0 - 5.7-10.8 HB3 GLU 14 - HG3 ARG 16 far 0 33 0 - 6.2-8.4 HB2 GLU 14 - HG3 ARG 16 far 0 50 0 - 6.3-8.6 HG2 GLU 75 - HG12 ILE 33 far 0 81 0 - 6.9-11.7 HB2 LYS 21 - HG13 ILE 19 far 0 100 0 - 7.0-8.3 HB2 LEU 20 - HG13 ILE 19 far 0 93 0 - 7.3-8.5 HB2 LEU 20 - HG12 ILE 33 far 0 88 0 - 7.8-10.2 HB2 GLU 75 - HG12 ILE 33 far 0 93 0 - 8.1-10.8 HB3 GLU 14 - HG13 ILE 19 far 0 73 0 - 8.5-12.3 HB2 GLU 14 - HG13 ILE 19 far 0 98 0 - 8.8-11.5 HB2 GLU 13 - HG13 ILE 19 far 0 100 0 - 8.8-12.5 HB2 LYS 21 - HG3 ARG 16 far 0 54 0 - 9.3-11.9 HG3 PRO 43 - HG3 ARG 16 far 0 28 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 364 from cnoeabs.peaks (1.10, 1.10, 28.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + HG13 ILE 19 OK 100 100 - 100 HG12 ILE 33 + HG12 ILE 33 OK 95 95 - 100 HG3 ARG 16 + HG3 ARG 16 OK 31 31 - 100 Peak 365 from cnoeabs.peaks (0.89, 1.10, 28.73 ppm; 3.13 A): 2 out of 10 assignments used, quality = 1.00: * QD1 ILE 19 + HG13 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 33 + HG12 ILE 33 OK 79 79 100 100 2.1-2.1 2.1=100 QD1 ILE 19 - HG3 ARG 16 poor 13 54 25 - 4.0-5.9 QG1 VAL 78 - HG3 ARG 16 far 0 39 0 - 6.6-9.6 QD1 LEU 41 - HG12 ILE 33 far 0 95 0 - 7.2-9.6 QD1 LEU 41 - HG3 ARG 16 far 0 51 0 - 7.7-10.3 QD2 LEU 41 - HG3 ARG 16 far 0 39 0 - 9.0-10.9 QD2 LEU 41 - HG12 ILE 33 far 0 79 0 - 9.2-12.0 QG1 VAL 78 - HG13 ILE 19 far 0 85 0 - 9.7-12.4 QG1 VAL 78 - HG12 ILE 33 far 0 79 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 366 from cnoeabs.peaks (8.21, 1.10, 28.73 ppm; 5.48 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 20 + HG13 ILE 19 OK 100 100 100 100 3.7-5.2 374/2.1=95, 6151/6149=93...(14) H LEU 20 + HG3 ARG 16 OK 37 54 90 77 5.0-8.2 7316/4.0=44, 6163=19...(9) H GLY 52 - HG13 ILE 19 far 0 92 0 - 8.0-10.5 H GLY 52 - HG3 ARG 16 far 0 44 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 367 from cnoeabs.peaks (7.77, 0.89, 13.57 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 19 + QD1 ILE 19 OK 100 100 100 100 2.9-3.6 6150=100, 6149/2.1=83...(21) HE1 HIS 23 - QD1 ILE 19 far 0 78 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 368 from cnoeabs.peaks (3.74, 0.89, 13.57 ppm; 4.13 A): 3 out of 8 assignments used, quality = 1.00: * HA ILE 19 + QD1 ILE 19 OK 100 100 100 100 3.7-3.9 4.1=100 HA LEU 35 + QD1 ILE 33 OK 40 42 100 95 3.5-4.9 1070/7793=52...(14) HD2 PRO 11 + QD1 ILE 19 OK 31 78 50 79 3.5-10.9 2.3/7404=71, ~8566=16...(7) HA GLU 75 - QD1 ILE 33 far 0 47 0 - 6.2-7.4 HA ALA 57 - QD1 ILE 33 far 0 36 0 - 6.4-7.8 HA ARG 36 - QD1 ILE 33 far 0 50 0 - 7.2-8.9 HA ARG 36 - QD1 ILE 19 far 0 99 0 - 8.1-10.3 HA LEU 35 - QD1 ILE 19 far 0 90 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 369 from cnoeabs.peaks (1.98, 0.89, 13.57 ppm; 2.92 A): 2 out of 14 assignments used, quality = 1.00: HG12 ILE 19 + QD1 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 * HB ILE 19 + QD1 ILE 19 OK 99 100 100 99 2.1-2.5 3.2=74, 2.1/349=58...(28) HB3 HIS 4 - QD1 ILE 19 far 0 100 0 - 4.7-20.3 HB2 LEU 20 - QD1 ILE 33 far 0 43 0 - 5.1-7.7 HG2 GLU 75 - QD1 ILE 33 far 0 41 0 - 5.4-8.2 HB2 GLU 75 - QD1 ILE 33 far 0 49 0 - 5.8-8.3 HB2 LEU 20 - QD1 ILE 19 far 0 92 0 - 5.8-7.3 HG2 GLU 13 - QD1 ILE 19 far 0 95 0 - 7.3-9.5 HB2 LYS 21 - QD1 ILE 19 far 0 100 0 - 7.3-8.1 HB2 LYS 21 - QD1 ILE 33 far 0 52 0 - 7.5-9.2 HB3 GLU 14 - QD1 ILE 19 far 0 71 0 - 7.8-9.3 HB2 GLU 13 - QD1 ILE 19 far 0 100 0 - 7.9-9.6 HB2 GLU 14 - QD1 ILE 19 far 0 97 0 - 8.0-9.0 HB ILE 19 - QD1 ILE 33 far 0 52 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 370 from cnoeabs.peaks (1.00, 0.89, 13.57 ppm; 2.73 A): 3 out of 10 assignments used, quality = 1.00: * QG2 ILE 19 + QD1 ILE 19 OK 98 100 100 98 1.9-2.6 349=76, 3.2/330=28...(27) QG1 VAL 50 + QD1 ILE 19 OK 90 100 100 91 2.1-4.0 2.1/7391=18, 354/2.1=18...(26) QD1 LEU 29 + QD1 ILE 33 OK 39 52 85 89 3.0-4.4 7638/3.3=27, 3.1/7635=23...(20) HG13 ILE 38 - QD1 ILE 33 poor 19 50 90 43 3.1-4.4 7914/7793=13...(8) QG2 VAL 69 - QD1 ILE 33 far 3 33 10 - 4.1-5.5 HG13 ILE 22 - QD1 ILE 19 far 0 97 0 - 7.0-7.7 QG1 VAL 50 - QD1 ILE 33 far 0 51 0 - 7.2-8.9 QG2 ILE 19 - QD1 ILE 33 far 0 52 0 - 8.5-9.9 QD1 LEU 29 - QD1 ILE 19 far 0 100 0 - 9.6-10.7 HG13 ILE 38 - QD1 ILE 19 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 371 from cnoeabs.peaks (1.98, 0.89, 13.57 ppm; 2.92 A): 2 out of 14 assignments used, quality = 1.00: * HG12 ILE 19 + QD1 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 19 + QD1 ILE 19 OK 99 100 100 99 2.1-2.5 3.2=74, 2.1/349=58...(28) HB3 HIS 4 - QD1 ILE 19 far 0 99 0 - 4.7-20.3 HB2 LEU 20 - QD1 ILE 33 far 0 44 0 - 5.1-7.7 HG2 GLU 75 - QD1 ILE 33 far 0 40 0 - 5.4-8.2 HB2 GLU 75 - QD1 ILE 33 far 0 48 0 - 5.8-8.3 HB2 LEU 20 - QD1 ILE 19 far 0 93 0 - 5.8-7.3 HG2 GLU 13 - QD1 ILE 19 far 0 93 0 - 7.3-9.5 HB2 LYS 21 - QD1 ILE 19 far 0 100 0 - 7.3-8.1 HB2 LYS 21 - QD1 ILE 33 far 0 52 0 - 7.5-9.2 HB3 GLU 14 - QD1 ILE 19 far 0 73 0 - 7.8-9.3 HB2 GLU 13 - QD1 ILE 19 far 0 100 0 - 7.9-9.6 HB2 GLU 14 - QD1 ILE 19 far 0 98 0 - 8.0-9.0 HB ILE 19 - QD1 ILE 33 far 0 52 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 372 from cnoeabs.peaks (1.10, 0.89, 13.57 ppm; 2.84 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 19 + QD1 ILE 19 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 33 + QD1 ILE 33 OK 50 50 100 100 2.1-2.1 2.1=100 HG3 ARG 16 - QD1 ILE 19 far 11 71 15 - 4.0-5.9 QG1 VAL 53 - QD1 ILE 33 far 0 45 0 - 5.2-7.0 QG1 VAL 53 - QD1 ILE 19 far 0 95 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 373 from cnoeabs.peaks (0.89, 0.89, 13.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 19 + QD1 ILE 19 OK 100 100 - 100 QD1 ILE 33 + QD1 ILE 33 OK 38 38 - 100 Peak 374 from cnoeabs.peaks (8.21, 0.89, 13.57 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 20 + QD1 ILE 19 OK 100 100 100 100 4.0-4.6 6164=90, 6151/6150=70...(18) H GLY 52 - QD1 ILE 19 far 0 92 0 - 6.2-8.1 H LEU 20 - QD1 ILE 33 far 0 52 0 - 8.1-9.6 H ARG 66 - QD1 ILE 33 far 0 51 0 - 9.9-11.7 Violated in 10 structures by 0.05 A. Peak 375 from cnoeabs.peaks (8.21, 3.89, 57.83 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 20 + HA LEU 20 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 52 - HA LEU 20 far 0 92 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (3.89, 3.89, 57.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 20 + HA LEU 20 OK 100 100 - 100 Peak 377 from cnoeabs.peaks (2.00, 3.89, 57.83 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 20 + HA LEU 20 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 19 + HA LEU 20 OK 90 92 100 98 4.0-4.3 342/3.0=47, 2.1/7429=40...(19) HB2 LYS 21 - HA LEU 20 far 0 92 0 - 5.7-6.0 HG12 ILE 19 - HA LEU 20 far 0 93 0 - 6.2-6.5 HB3 HIS 4 - HA LEU 20 far 0 83 0 - 9.4-27.8 Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (1.37, 3.89, 57.83 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 20 + HA LEU 20 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 48 - HA LEU 20 far 0 98 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 379 from cnoeabs.peaks (1.62, 3.89, 57.83 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 20 + HA LEU 20 OK 100 100 100 100 2.3-2.8 3.7=100 HG3 LYS 21 + HA LEU 20 OK 30 60 65 76 5.1-6.7 6189/3.6=24, ~468=14...(16) HD2 LYS 21 - HA LEU 20 far 0 99 0 - 5.7-7.2 HD3 LYS 21 - HA LEU 20 far 0 99 0 - 6.5-8.1 HB2 LYS 51 - HA LEU 20 far 0 93 0 - 6.8-8.7 HG12 ILE 38 - HA LEU 20 far 0 100 0 - 8.0-9.3 HB3 LEU 29 - HA LEU 20 far 0 65 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 380 from cnoeabs.peaks (0.76, 3.89, 57.83 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.98: * QD2 LEU 20 + HA LEU 20 OK 98 100 100 98 2.0-3.4 413=76, 2.1/381=56...(23) QG2 ILE 38 - HA LEU 20 far 0 100 0 - 4.9-6.0 QD1 LEU 17 - HA LEU 20 far 0 63 0 - 5.0-6.4 QD1 ILE 22 - HA LEU 20 far 0 99 0 - 5.1-6.0 HG3 LYS 51 - HA LEU 20 far 0 100 0 - 5.9-9.2 HG2 LYS 51 - HA LEU 20 far 0 100 0 - 6.8-9.8 Violated in 11 structures by 0.13 A. Peak 381 from cnoeabs.peaks (0.72, 3.89, 57.83 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 20 + HA LEU 20 OK 99 100 100 99 3.4-3.8 2.1/380=72, 3.8=65...(19) QD1 LEU 17 - HA LEU 20 far 0 90 0 - 5.0-6.4 Violated in 20 structures by 0.32 A. Peak 382 from cnoeabs.peaks (8.69, 3.89, 57.83 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HA LEU 20 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 383 from cnoeabs.peaks (8.14, 3.89, 57.83 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * H HIS 23 + HA LEU 20 OK 99 100 100 99 3.5-4.1 6221=93, 4.6/6239=49...(10) H SER 24 + HA LEU 20 OK 58 63 100 93 4.3-5.2 6239=63, 4.6/6221=46...(8) H VAL 53 - HA LEU 20 far 0 57 0 - 6.3-7.2 H ALA 39 - HA LEU 20 far 0 96 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 384 from cnoeabs.peaks (3.31, 3.89, 57.83 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: HB3 HIS 23 + HA LEU 20 OK 92 100 100 92 2.6-5.0 4.0/6221=52, 4.7/6239=49...(7) * HB2 HIS 23 + HA LEU 20 OK 92 100 100 92 2.5-4.7 4.0/6221=52, 4.7/6239=49...(7) Violated in 0 structures by 0.00 A. Peak 385 from cnoeabs.peaks (3.31, 3.89, 57.83 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: * HB3 HIS 23 + HA LEU 20 OK 92 100 100 92 2.6-5.0 4.0/6221=52, 4.7/6239=49...(7) HB2 HIS 23 + HA LEU 20 OK 92 100 100 92 2.5-4.7 4.0/6221=52, 4.7/6239=49...(7) Violated in 0 structures by 0.00 A. Peak 386 from cnoeabs.peaks (3.95, 2.00, 42.36 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 17 + HB2 LEU 20 OK 99 100 100 99 3.2-5.4 395/1.8=60, 260=53...(20) HA CYS 54 - HB2 LEU 20 far 15 99 15 - 5.4-8.1 HA ARG 16 - HB2 LEU 20 far 0 87 0 - 6.4-8.7 HA LYS 37 - HB2 LEU 20 far 0 96 0 - 8.8-10.5 Violated in 11 structures by 0.34 A. Peak 387 from cnoeabs.peaks (8.21, 2.00, 42.36 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 20 + HB2 LEU 20 OK 99 100 100 99 2.2-3.6 4.0=99 H GLY 52 - HB2 LEU 20 far 0 92 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 388 from cnoeabs.peaks (3.89, 2.00, 42.36 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 20 + HB2 LEU 20 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 14 - HB2 LEU 20 far 0 100 0 - 8.1-10.9 HA GLU 40 - HB2 LEU 20 far 0 85 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 389 from cnoeabs.peaks (2.00, 2.00, 42.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 20 + HB2 LEU 20 OK 100 100 - 100 Peak 390 from cnoeabs.peaks (1.37, 2.00, 42.36 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 20 + HB2 LEU 20 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 37 - HB2 LEU 20 far 0 97 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 391 from cnoeabs.peaks (1.62, 2.00, 42.36 ppm; 4.06 A): 4 out of 8 assignments used, quality = 1.00: * HG LEU 20 + HB2 LEU 20 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 21 + HB2 LEU 20 OK 86 99 90 96 3.9-5.8 3.0/468=24, 400/1.8=21...(26) HG3 LYS 21 + HB2 LEU 20 OK 56 60 100 94 3.0-4.9 1.8/468=30, 6189/4.4=21...(22) HD3 LYS 21 + HB2 LEU 20 OK 42 99 45 95 5.0-6.8 3.0/468=24, 488/4.4=20...(24) HG12 ILE 38 - HB2 LEU 20 far 5 100 5 - 5.5-7.1 HB3 LEU 29 - HB2 LEU 20 far 0 65 0 - 8.0-10.1 HD3 LYS 37 - HB2 LEU 20 far 0 97 0 - 8.9-11.2 HB2 LYS 51 - HB2 LEU 20 far 0 93 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (0.76, 2.00, 42.36 ppm; 3.50 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HB2 LEU 20 OK 100 100 100 100 2.0-2.8 3.1=100 QG2 ILE 38 + HB2 LEU 20 OK 83 100 90 92 3.7-5.3 425/3.1=26, 401/1.8=23...(28) QD1 LEU 17 + HB2 LEU 20 OK 57 63 100 91 2.7-4.6 3.9/386=34, 7323=20...(23) QD1 ILE 22 - HB2 LEU 20 far 0 99 0 - 5.7-7.0 HG3 LYS 51 - HB2 LEU 20 far 0 100 0 - 8.2-12.0 HG2 LYS 51 - HB2 LEU 20 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 393 from cnoeabs.peaks (0.72, 2.00, 42.36 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 20 + HB2 LEU 20 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 17 + HB2 LEU 20 OK 88 90 100 97 2.7-4.6 289/386=38, 402/1.8=33...(26) Violated in 0 structures by 0.00 A. Peak 394 from cnoeabs.peaks (8.69, 2.00, 42.36 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HB2 LEU 20 OK 100 100 100 100 2.3-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 395 from cnoeabs.peaks (3.95, 1.37, 42.36 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 17 + HB3 LEU 20 OK 100 100 100 100 2.7-5.3 386/1.8=82, 259/6167=55...(23) HA CYS 54 - HB3 LEU 20 poor 19 99 30 64 4.5-8.4 8266/3.1=21, ~8271=17...(9) HA ARG 16 - HB3 LEU 20 far 9 87 10 - 5.5-8.9 HA LYS 37 - HB3 LEU 20 far 0 96 0 - 8.7-10.5 Violated in 7 structures by 0.23 A. Peak 396 from cnoeabs.peaks (8.21, 1.37, 42.36 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.1-3.6 4.0=100 H GLY 52 - HB3 LEU 20 far 0 92 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 397 from cnoeabs.peaks (3.89, 1.37, 42.36 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 14 - HB3 LEU 20 far 0 100 0 - 7.7-10.4 HA GLU 40 - HB3 LEU 20 far 0 85 0 - 8.6-10.9 HA2 GLY 52 - HB3 LEU 20 far 0 90 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (2.00, 1.37, 42.36 ppm; 3.33 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 20 + HB3 LEU 20 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 19 + HB3 LEU 20 OK 54 92 65 90 4.3-5.9 342/6167=30, 377/3.0=21...(27) HB2 LYS 21 - HB3 LEU 20 far 5 92 5 - 4.8-5.9 HG12 ILE 19 - HB3 LEU 20 far 0 93 0 - 5.9-7.9 HG2 GLU 13 - HB3 LEU 20 far 0 63 0 - 8.5-14.1 HB2 GLU 13 - HB3 LEU 20 far 0 89 0 - 9.0-14.3 HB2 GLU 14 - HB3 LEU 20 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 399 from cnoeabs.peaks (1.37, 1.37, 42.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 20 + HB3 LEU 20 OK 100 100 - 100 Peak 400 from cnoeabs.peaks (1.62, 1.37, 42.36 ppm; 4.15 A): 4 out of 8 assignments used, quality = 1.00: * HG LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.4-2.9 3.0=100 HD2 LYS 21 + HB3 LEU 20 OK 85 99 90 95 3.6-6.8 6.1/6181=28, 391/1.8=24...(26) HD3 LYS 21 + HB3 LEU 20 OK 56 99 60 95 5.0-7.2 6.1/6181=28, ~468=18...(25) HG3 LYS 21 + HB3 LEU 20 OK 56 60 100 93 3.2-5.1 4.7/6181=42, ~468=24...(20) HG12 ILE 38 - HB3 LEU 20 far 0 100 0 - 5.9-7.4 HB3 LEU 29 - HB3 LEU 20 far 0 65 0 - 8.1-11.7 HB2 LYS 51 - HB3 LEU 20 far 0 93 0 - 9.0-11.1 HD3 LYS 37 - HB3 LEU 20 far 0 97 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 401 from cnoeabs.peaks (0.76, 1.37, 42.36 ppm; 3.51 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 ILE 38 + HB3 LEU 20 OK 74 100 80 93 4.0-5.4 425/3.1=26, 392/1.8=25...(31) QD1 LEU 17 + HB3 LEU 20 OK 56 63 100 89 2.6-4.9 3.9/395=27, 7323/1.8=20...(24) QD1 ILE 22 - HB3 LEU 20 far 0 99 0 - 6.0-7.2 HG3 LYS 51 - HB3 LEU 20 far 0 100 0 - 8.2-11.7 HG2 LYS 51 - HB3 LEU 20 far 0 100 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 402 from cnoeabs.peaks (0.72, 1.37, 42.36 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 17 + HB3 LEU 20 OK 87 90 100 96 2.6-4.9 393/1.8=35, 289/395=31...(24) Violated in 0 structures by 0.00 A. Peak 403 from cnoeabs.peaks (8.69, 1.37, 42.36 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HB3 LEU 20 OK 100 100 100 100 2.4-3.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 404 from cnoeabs.peaks (8.21, 1.62, 26.34 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 20 + HG LEU 20 OK 100 100 100 100 2.7-3.8 420/2.1=68, 6167/3.0=67...(19) H LEU 20 + HG3 LYS 21 OK 28 35 95 86 3.9-6.1 6178/4.7=46, 6168/3.0=24...(15) H GLY 52 - HG LEU 20 far 0 92 0 - 6.8-8.7 H LEU 20 - HG12 ILE 38 far 0 84 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 405 from cnoeabs.peaks (3.89, 1.62, 26.34 ppm; 4.79 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 20 + HG LEU 20 OK 100 100 100 100 2.3-2.8 3.7=100 HA LEU 20 + HG3 LYS 21 OK 30 35 95 91 5.1-6.7 3.6/6189=35, ~468=23...(16) HA GLU 14 - HG3 LYS 21 far 0 35 0 - 7.8-10.4 HA LEU 20 - HG12 ILE 38 far 0 84 0 - 8.0-9.3 HA2 GLY 52 - HG LEU 20 far 0 90 0 - 8.1-9.9 HA GLU 40 - HG LEU 20 far 0 85 0 - 8.1-9.9 HA GLU 40 - HG12 ILE 38 far 0 65 0 - 8.4-8.9 HA GLU 14 - HG LEU 20 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 406 from cnoeabs.peaks (2.00, 1.62, 26.34 ppm; 4.25 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LEU 20 + HG LEU 20 OK 100 100 100 100 2.7-3.0 3.0=100 HB ILE 19 + HG LEU 20 OK 91 92 100 99 3.7-5.1 4.5/404=36, 414/2.1=35...(25) HB2 LEU 20 + HG3 LYS 21 OK 33 35 100 96 3.0-4.9 468/1.8=29, 4.4/6189=24...(24) HB2 LYS 21 + HG3 LYS 21 OK 28 28 100 100 2.5-2.9 2.9=100 HB2 GLU 75 - HG12 ILE 38 poor 11 55 20 - 4.6-6.8 HB2 LEU 20 - HG12 ILE 38 far 4 84 5 - 5.5-7.1 HG12 ILE 19 - HG LEU 20 far 0 93 0 - 6.0-7.4 HB ILE 19 - HG3 LYS 21 far 0 28 0 - 6.6-8.5 HG12 ILE 19 - HG3 LYS 21 far 0 29 0 - 7.0-9.3 HB2 LYS 21 - HG LEU 20 far 0 92 0 - 7.1-7.6 HG2 GLU 13 - HG LEU 20 far 0 63 0 - 9.0-13.5 HB2 GLU 14 - HG3 LYS 21 far 0 34 0 - 9.0-10.7 HB2 LYS 21 - HG12 ILE 38 far 0 72 0 - 9.4-11.3 HB2 GLU 13 - HG LEU 20 far 0 89 0 - 9.6-13.4 HB3 HIS 4 - HG LEU 20 far 0 83 0 - 9.6-28.3 HB2 GLU 75 - HG LEU 20 far 0 73 0 - 9.7-11.7 HG2 GLU 13 - HG12 ILE 38 far 0 46 0 - 9.8-16.2 HB3 GLU 14 - HG3 LYS 21 far 0 32 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 407 from cnoeabs.peaks (1.37, 1.62, 26.34 ppm; 4.24 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 20 + HG LEU 20 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 LYS 37 + HG12 ILE 38 OK 65 79 90 92 2.4-5.8 ~7899=27, 7853/4.6=26...(16) HB3 LEU 20 + HG3 LYS 21 OK 33 35 100 95 3.2-5.1 6181/4.7=44, ~468=25...(24) HB3 LEU 20 - HG12 ILE 38 far 0 84 0 - 5.9-7.4 HG3 LYS 37 - HG3 LYS 21 far 0 32 0 - 8.5-12.7 HG3 LYS 37 - HG LEU 20 far 0 97 0 - 9.0-12.0 QB ALA 48 - HG LEU 20 far 0 98 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 408 from cnoeabs.peaks (1.62, 1.62, 26.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 20 + HG LEU 20 OK 100 100 - 100 HG12 ILE 38 + HG12 ILE 38 OK 84 84 - 100 Peak 409 from cnoeabs.peaks (0.76, 1.62, 26.34 ppm; 3.26 A): 5 out of 12 assignments used, quality = 1.00: * QD2 LEU 20 + HG LEU 20 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 38 + HG LEU 20 OK 93 100 100 93 3.9-4.7 425/2.1=30, ~7421=24...(28) QG2 ILE 38 + HG12 ILE 38 OK 84 84 100 100 3.2-3.2 3.1=100 QD2 LEU 20 + HG12 ILE 38 OK 39 84 50 92 3.6-5.6 1329/2.1=26, 1321/1.8=26...(24) QD1 LEU 17 + HG LEU 20 OK 22 63 45 78 4.0-5.5 425/2.1=17, 7323/3.0=14...(21) QD1 LEU 17 - HG12 ILE 38 far 5 46 10 - 4.7-5.5 QD2 LEU 20 - HG3 LYS 21 far 2 35 5 - 4.5-6.3 QD1 ILE 22 - HG3 LYS 21 far 2 34 5 - 4.6-6.6 QG2 ILE 38 - HG3 LYS 21 far 0 35 0 - 5.9-7.8 HG3 LYS 51 - HG LEU 20 far 0 100 0 - 6.4-9.9 QD1 ILE 22 - HG LEU 20 far 0 99 0 - 6.6-7.5 HG2 LYS 51 - HG LEU 20 far 0 100 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 410 from cnoeabs.peaks (0.72, 1.62, 26.34 ppm; 3.20 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 20 + HG LEU 20 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 20 + HG12 ILE 38 OK 36 84 45 94 3.8-6.1 7421/3.0=34, 425/3.1=22...(28) QD1 LEU 17 + HG LEU 20 OK 34 90 45 83 4.0-5.5 393/3.0=21, 402/3.0=20...(18) QD1 LEU 17 + HG3 LYS 21 OK 25 28 100 90 2.4-4.0 7331/3.6=29, 7340/3.6=21...(21) QD1 LEU 20 - HG3 LYS 21 poor 20 35 75 76 4.3-5.8 7462/1.8=15, 6184/4.7=13...(24) QD1 LEU 17 - HG12 ILE 38 far 4 71 5 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 411 from cnoeabs.peaks (8.69, 1.62, 26.34 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 21 + HG LEU 20 OK 100 100 100 100 4.6-5.1 6181/3.0=84, 6178/404=59...(16) H LYS 21 + HG3 LYS 21 OK 35 35 100 100 2.0-3.5 4.7=100 H MET 76 - HG12 ILE 38 far 0 71 0 - 7.4-8.1 H LYS 21 - HG12 ILE 38 far 0 84 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 412 from cnoeabs.peaks (8.21, 0.76, 24.99 ppm; 4.36 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 20 + QD2 LEU 20 OK 100 100 100 100 3.8-4.3 3.0/380=85, 4.7=79...(18) H GLY 52 + HG2 LYS 51 OK 56 56 100 99 3.1-5.4 6667/3.0=70, 6665/5.0=44...(18) H GLY 52 + HG3 LYS 51 OK 56 56 100 99 2.1-5.1 6667/3.0=70, 6665/5.0=44...(18) H GLY 52 - QD2 LEU 20 far 5 92 5 - 5.6-7.5 H LEU 20 - HG3 LYS 51 far 0 67 0 - 6.1-10.9 H LEU 20 - HG2 LYS 51 far 0 67 0 - 6.7-11.2 Violated in 0 structures by 0.00 A. Peak 413 from cnoeabs.peaks (3.89, 0.76, 24.99 ppm; 3.35 A): 1 out of 13 assignments used, quality = 1.00: * HA LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.0-3.4 380=100, 381/2.1=66...(23) HA2 GLY 52 - HG3 LYS 51 poor 19 55 35 - 3.2-7.0 HA2 GLY 52 - HG2 LYS 51 poor 16 55 30 - 3.2-6.8 HA LEU 20 - HG3 LYS 51 far 0 67 0 - 5.9-9.2 HA2 GLY 52 - QD2 LEU 20 far 0 90 0 - 6.6-8.2 HA GLU 40 - QD2 LEU 20 far 0 85 0 - 6.8-8.7 HA LEU 20 - HG2 LYS 51 far 0 67 0 - 6.8-9.8 HB2 SER 46 - HG2 LYS 51 far 0 55 0 - 7.5-12.5 HB2 SER 46 - HG3 LYS 51 far 0 55 0 - 7.8-12.5 HA GLU 56 - QD2 LEU 20 far 0 97 0 - 8.4-9.7 HA GLU 14 - QD2 LEU 20 far 0 100 0 - 8.4-10.0 HA GLU 56 - HG2 LYS 51 far 0 62 0 - 8.4-12.6 HA GLU 56 - HG3 LYS 51 far 0 62 0 - 9.3-13.1 Violated in 1 structures by 0.00 A. Peak 414 from cnoeabs.peaks (2.00, 0.76, 24.99 ppm; 4.01 A): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.0-2.8 3.1=100 HB ILE 19 + QD2 LEU 20 OK 81 92 90 98 4.7-5.5 342/4.7=35, 377/380=29...(25) HG12 ILE 19 - HG3 LYS 51 far 6 57 10 - 5.5-12.0 HB ILE 19 - HG3 LYS 51 far 6 56 10 - 4.6-10.2 HB3 HIS 4 - HG2 LYS 51 far 5 49 10 - 3.6-29.6 HB ILE 19 - HG2 LYS 51 far 3 56 5 - 4.8-10.2 HB3 HIS 4 - HG3 LYS 51 far 2 48 5 - 5.3-28.6 HG12 ILE 19 - HG2 LYS 51 far 0 57 0 - 5.7-11.7 HB2 LYS 21 - QD2 LEU 20 far 0 92 0 - 6.0-7.0 HG12 ILE 19 - QD2 LEU 20 far 0 93 0 - 6.7-7.5 HB2 GLU 75 - QD2 LEU 20 far 0 73 0 - 7.2-8.2 HG2 GLU 13 - QD2 LEU 20 far 0 63 0 - 7.3-13.0 HB2 LEU 20 - HG3 LYS 51 far 0 67 0 - 8.2-12.0 HB2 GLU 13 - QD2 LEU 20 far 0 89 0 - 8.3-12.5 HB2 LEU 20 - HG2 LYS 51 far 0 67 0 - 9.0-12.5 HB2 LYS 21 - HG3 LYS 51 far 0 56 0 - 9.5-14.3 HB2 GLU 14 - QD2 LEU 20 far 0 100 0 - 9.9-11.4 HB3 HIS 4 - QD2 LEU 20 far 0 83 0 - 10.0-25.0 Violated in 0 structures by 0.00 A. Peak 415 from cnoeabs.peaks (1.37, 0.76, 24.99 ppm; 3.45 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 48 - HG2 LYS 51 poor 19 63 30 - 3.6-6.6 QB ALA 48 - HG3 LYS 51 poor 16 63 25 - 4.0-6.7 HG3 LYS 37 - QD2 LEU 20 far 0 97 0 - 6.0-9.2 QB ALA 48 - QD2 LEU 20 far 0 98 0 - 8.1-9.2 HB3 LEU 20 - HG3 LYS 51 far 0 67 0 - 8.2-11.7 QB ALA 61 - QD2 LEU 20 far 0 78 0 - 8.4-9.6 HB3 LEU 20 - HG2 LYS 51 far 0 67 0 - 8.9-12.5 HG2 LYS 80 - QD2 LEU 20 far 0 68 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 416 from cnoeabs.peaks (1.62, 0.76, 24.99 ppm; 3.21 A): 4 out of 13 assignments used, quality = 1.00: * HG LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 51 + HG2 LYS 51 OK 57 57 100 100 2.2-3.0 3.0=100 HB2 LYS 51 + HG3 LYS 51 OK 57 57 100 100 2.4-3.0 3.0=100 HG12 ILE 38 + QD2 LEU 20 OK 41 100 45 92 3.6-5.6 2.1/1329=25, 1.8/7444=25...(26) HG3 LYS 21 - QD2 LEU 20 far 3 60 5 - 4.5-6.3 HD2 LYS 21 - QD2 LEU 20 far 0 99 0 - 5.7-7.5 HG LEU 20 - HG3 LYS 51 far 0 67 0 - 6.4-9.9 HD3 LYS 21 - QD2 LEU 20 far 0 99 0 - 6.5-7.9 HB2 LYS 51 - QD2 LEU 20 far 0 93 0 - 6.6-8.4 HD3 LYS 37 - QD2 LEU 20 far 0 97 0 - 6.6-8.3 HG LEU 20 - HG2 LYS 51 far 0 67 0 - 6.7-10.8 HB3 LEU 29 - QD2 LEU 20 far 0 65 0 - 7.7-8.9 HB3 MET 76 - QD2 LEU 20 far 0 99 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 417 from cnoeabs.peaks (0.76, 0.76, 24.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 20 + QD2 LEU 20 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 67 67 - 100 HG3 LYS 51 + HG3 LYS 51 OK 67 67 - 100 Peak 418 from cnoeabs.peaks (0.72, 0.76, 24.99 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 17 + QD2 LEU 20 OK 22 90 40 62 3.4-4.8 7329/7438=12, 393/3.1=11...(16) QD1 LEU 20 - HG3 LYS 51 far 0 67 0 - 6.5-10.1 QD1 LEU 20 - HG2 LYS 51 far 0 67 0 - 6.6-10.9 QD1 LEU 17 - HG3 LYS 51 far 0 55 0 - 9.3-13.6 QD1 LEU 17 - HG2 LYS 51 far 0 55 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 419 from cnoeabs.peaks (8.69, 0.76, 24.99 ppm; 6.47 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 21 + QD2 LEU 20 OK 100 100 100 100 4.2-4.9 4.7=100 H MET 76 + QD2 LEU 20 OK 51 90 100 57 7.3-7.8 7055/7649=37...(4) H LYS 21 - HG3 LYS 51 far 0 67 0 - 8.1-12.6 H LYS 21 - HG2 LYS 51 far 0 67 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 420 from cnoeabs.peaks (8.21, 0.72, 26.09 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 20 + QD1 LEU 20 OK 100 100 100 100 1.9-4.1 3.0/381=79, 4.7=74...(25) H GLY 52 - QD1 LEU 20 far 0 92 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 421 from cnoeabs.peaks (3.89, 0.72, 26.09 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 20 + QD1 LEU 20 OK 100 100 100 100 3.4-3.8 3.8=100 HA GLU 40 - QD1 LEU 20 far 0 85 0 - 5.9-6.6 HA GLU 14 - QD1 LEU 20 far 0 100 0 - 6.2-8.0 HA2 GLY 52 - QD1 LEU 20 far 0 90 0 - 8.5-9.7 HB2 SER 46 - QD1 LEU 20 far 0 90 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 422 from cnoeabs.peaks (2.00, 0.72, 26.09 ppm; 3.64 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 20 + QD1 LEU 20 OK 100 100 100 100 2.0-3.1 3.1=100 HB ILE 19 + QD1 LEU 20 OK 58 92 65 97 2.8-5.8 4.5/420=32, 414/2.1=27...(29) HG12 ILE 19 + QD1 LEU 20 OK 43 93 50 91 4.7-7.4 2.1/7440=35, 358/420=25...(24) HB2 LYS 21 - QD1 LEU 20 far 0 92 0 - 5.5-6.6 HG2 GLU 13 - QD1 LEU 20 far 0 63 0 - 5.7-11.1 HB2 GLU 75 - QD1 LEU 20 far 0 73 0 - 6.3-9.8 HB2 GLU 13 - QD1 LEU 20 far 0 89 0 - 6.6-10.9 HB2 GLU 14 - QD1 LEU 20 far 0 100 0 - 7.8-9.7 HB3 GLU 14 - QD1 LEU 20 far 0 97 0 - 8.3-10.3 HB3 HIS 4 - QD1 LEU 20 far 0 83 0 - 8.7-25.2 Violated in 0 structures by 0.00 A. Peak 423 from cnoeabs.peaks (1.37, 0.72, 26.09 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 20 + QD1 LEU 20 OK 100 100 100 100 2.0-3.1 3.1=100 HG3 LYS 37 - QD1 LEU 20 far 0 97 0 - 5.5-8.8 QB ALA 48 - QD1 LEU 20 far 0 98 0 - 8.2-9.4 QB ALA 61 - QD1 LEU 20 far 0 78 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 424 from cnoeabs.peaks (1.62, 0.72, 26.09 ppm; 3.09 A): 4 out of 9 assignments used, quality = 1.00: * HG LEU 20 + QD1 LEU 20 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 38 + QD1 LEU 20 OK 41 100 45 92 3.8-6.1 3.0/7421=31, 3.1/425=20...(27) HD2 LYS 21 + QD1 LEU 20 OK 39 99 50 79 4.1-6.4 3.0/8970=18, 3.0/7462=12...(25) HG3 LYS 21 + QD1 LEU 20 OK 22 60 50 72 4.3-5.8 1.8/7462=14, 4.7/6184=12...(22) HD3 LYS 21 - QD1 LEU 20 far 0 99 0 - 5.5-7.2 HD3 LYS 37 - QD1 LEU 20 far 0 97 0 - 5.8-8.6 HB2 LYS 51 - QD1 LEU 20 far 0 93 0 - 7.4-9.4 HB3 LEU 29 - QD1 LEU 20 far 0 65 0 - 8.4-10.2 HB3 MET 76 - QD1 LEU 20 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 425 from cnoeabs.peaks (0.76, 0.72, 26.09 ppm; 2.40 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + QD1 LEU 20 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 ILE 38 + QD1 LEU 20 OK 81 100 100 81 1.8-3.9 2.1/7421=20, 4.3/7410=13...(29) QD1 LEU 17 + QD1 LEU 20 OK 45 63 100 71 1.9-3.1 3.9/7446=12, 2.1/301=9...(24) QD1 ILE 22 - QD1 LEU 20 far 0 99 0 - 5.5-7.2 HG3 LYS 51 - QD1 LEU 20 far 0 100 0 - 6.5-10.1 HG2 LYS 51 - QD1 LEU 20 far 0 100 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 426 from cnoeabs.peaks (0.72, 0.72, 26.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 20 + QD1 LEU 20 OK 100 100 - 100 Peak 427 from cnoeabs.peaks (8.69, 0.72, 26.09 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 21 + QD1 LEU 20 OK 100 100 100 100 3.6-4.7 4.7=100 H MET 76 - QD1 LEU 20 far 0 90 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 428 from cnoeabs.peaks (8.69, 3.62, 60.09 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HA LYS 21 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 429 from cnoeabs.peaks (3.62, 3.62, 60.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 21 + HA LYS 21 OK 100 100 - 100 Peak 430 from cnoeabs.peaks (1.98, 3.62, 60.09 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 21 + HA LYS 21 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 20 + HA LYS 21 OK 86 92 100 93 3.9-4.6 ~6181=36, 6180/3.0=27...(22) HB ILE 19 - HA LYS 21 far 0 100 0 - 7.4-7.7 HG12 ILE 19 - HA LYS 21 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 431 from cnoeabs.peaks (1.79, 3.62, 60.09 ppm; 3.60 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + HA LYS 21 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 ARG 25 + HA LYS 21 OK 32 99 65 50 4.2-8.1 4.8/6255=14, 6204/3.6=12...(8) HG3 ARG 25 + HA LYS 21 OK 27 100 55 49 4.7-8.2 4.8/6255=14, 6204/3.6=12...(8) Violated in 0 structures by 0.00 A. Peak 432 from cnoeabs.peaks (1.25, 3.62, 60.09 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 21 + HA LYS 21 OK 100 100 100 100 2.8-3.3 467=97, 6188/3.0=53...(35) HG2 LYS 37 - HA LYS 21 far 0 63 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 433 from cnoeabs.peaks (1.59, 3.62, 60.09 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 21 + HA LYS 21 OK 100 100 100 100 2.5-3.1 4.0=80, 1.8/432=74...(37) HB3 LEU 35 + HA LYS 21 OK 51 97 60 88 3.8-5.6 3.1/7458=52, 3.1/7459=25...(12) HG LEU 20 - HA LYS 21 far 0 60 0 - 6.4-6.6 HB3 LEU 29 - HA LYS 21 far 0 100 0 - 6.4-7.6 HG12 ILE 38 - HA LYS 21 far 0 65 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 434 from cnoeabs.peaks (1.63, 3.62, 60.09 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 21 + HA LYS 21 OK 100 100 100 100 4.3-4.8 3.0/432=61, 5.1=42...(29) HD3 LYS 21 + HA LYS 21 OK 100 100 100 100 4.4-4.6 3.0/432=61, 5.1=42...(29) HG LEU 20 - HA LYS 21 far 0 99 0 - 6.4-6.6 HG12 ILE 38 - HA LYS 21 far 0 99 0 - 7.7-9.9 Violated in 20 structures by 0.19 A. Peak 435 from cnoeabs.peaks (1.63, 3.62, 60.09 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 21 + HA LYS 21 OK 100 100 100 100 4.3-4.8 3.0/432=61, 5.1=42...(29) * HD3 LYS 21 + HA LYS 21 OK 100 100 100 100 4.4-4.6 3.0/432=61, 5.1=42...(29) HG LEU 20 - HA LYS 21 far 0 99 0 - 6.4-6.6 HG12 ILE 38 - HA LYS 21 far 0 99 0 - 7.7-9.9 Violated in 20 structures by 0.19 A. Peak 438 from cnoeabs.peaks (7.92, 3.62, 60.09 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA LYS 21 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 55 - HA LYS 21 far 0 78 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 439 from cnoeabs.peaks (8.16, 3.62, 60.09 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: * H SER 24 + HA LYS 21 OK 100 100 100 100 3.3-3.7 7512/8975=80...(15) H HIS 23 + HA LYS 21 OK 57 63 100 90 4.1-4.9 6224/3.6=50, 6222/3.0=33...(7) H THR 30 - HA LYS 21 far 0 93 0 - 8.5-9.6 HE22 GLN 71 - HA LYS 21 far 0 97 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 440 from cnoeabs.peaks (4.35, 3.62, 60.09 ppm; 5.57 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 24 + HA LYS 21 OK 100 100 100 100 3.7-4.7 615=100, 2.8/8975=96...(10) HA ASP 18 + HA LYS 21 OK 97 97 100 100 5.2-5.8 310/3.0=93, 6175/3.0=91...(15) HA MET 27 - HA LYS 21 far 0 60 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 441 from cnoeabs.peaks (4.06, 3.62, 60.09 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 24 + HA LYS 21 OK 100 100 100 100 2.1-4.5 2.8/8975=94, 1.8/615=93...(8) HA ILE 33 - HA LYS 21 far 0 60 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 442 from cnoeabs.peaks (4.34, 1.98, 32.03 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HB2 LYS 21 OK 100 100 100 100 2.7-3.5 310=100, 311/1.8=85...(17) HB2 SER 24 - HB2 LYS 21 far 0 97 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 443 from cnoeabs.peaks (8.69, 1.98, 32.03 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.5-2.7 4.0=89, 455/1.8=71...(16) Violated in 0 structures by 0.00 A. Peak 444 from cnoeabs.peaks (3.62, 1.98, 32.03 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 21 + HB2 LYS 21 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 22 + HB2 LYS 21 OK 88 97 100 91 4.0-4.3 3.0/453=50, 456/1.8=38...(8) Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (1.98, 1.98, 32.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 21 + HB2 LYS 21 OK 100 100 - 100 Peak 446 from cnoeabs.peaks (1.79, 1.98, 32.03 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + HB2 LYS 21 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 25 - HB2 LYS 21 far 5 99 5 - 4.1-8.8 HG3 ARG 25 - HB2 LYS 21 far 0 100 0 - 4.6-8.8 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (1.25, 1.98, 32.03 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (1.59, 1.98, 32.03 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.5-2.9 2.9=100 HB3 LEU 35 - HB2 LYS 21 far 0 97 0 - 5.0-6.5 HG LEU 20 - HB2 LYS 21 far 0 60 0 - 7.1-7.6 HB3 LEU 29 - HB2 LYS 21 far 0 100 0 - 8.8-10.3 HG12 ILE 38 - HB2 LYS 21 far 0 65 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 449 from cnoeabs.peaks (1.63, 1.98, 32.03 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 21 + HB2 LYS 21 OK 100 100 100 100 1.9-3.0 3.6=90, 491/1.8=41...(35) * HD2 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.3-3.3 3.6=90, 491/1.8=41...(35) HG LEU 20 - HB2 LYS 21 far 0 99 0 - 7.1-7.6 HG12 ILE 38 - HB2 LYS 21 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 450 from cnoeabs.peaks (1.63, 1.98, 32.03 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 21 + HB2 LYS 21 OK 100 100 100 100 1.9-3.0 3.6=90, 491/1.8=41...(35) HD2 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.3-3.3 3.6=90, 491/1.8=41...(35) HG LEU 20 - HB2 LYS 21 far 0 99 0 - 7.1-7.6 HG12 ILE 38 - HB2 LYS 21 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 453 from cnoeabs.peaks (7.92, 1.98, 32.03 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + HB2 LYS 21 OK 100 100 100 100 2.2-2.7 4.6=95, 6206/2.9=68...(13) Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (4.34, 1.79, 32.03 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HB3 LYS 21 OK 100 100 100 100 4.3-5.1 311=100, 310/1.8=94...(20) HB2 SER 24 - HB3 LYS 21 far 14 97 15 - 5.6-6.7 Violated in 17 structures by 0.19 A. Peak 455 from cnoeabs.peaks (8.69, 1.79, 32.03 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 21 + HB3 LYS 21 OK 100 100 100 100 3.6-3.6 4.0=99 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (3.62, 1.79, 32.03 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 21 + HB3 LYS 21 OK 100 100 100 100 2.4-2.5 3.0=100 HA ILE 22 + HB3 LYS 21 OK 87 97 100 90 4.2-4.6 444/1.8=32, ~453=30...(11) Violated in 0 structures by 0.00 A. Peak 457 from cnoeabs.peaks (1.98, 1.79, 32.03 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 21 + HB3 LYS 21 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 20 - HB3 LYS 21 far 0 92 0 - 5.4-6.4 HB ILE 19 - HB3 LYS 21 far 0 100 0 - 8.1-8.6 HG12 ILE 19 - HB3 LYS 21 far 0 100 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 458 from cnoeabs.peaks (1.79, 1.79, 32.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 21 + HB3 LYS 21 OK 100 100 - 100 Peak 459 from cnoeabs.peaks (1.25, 1.79, 32.03 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 21 + HB3 LYS 21 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 460 from cnoeabs.peaks (1.59, 1.79, 32.03 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 21 + HB3 LYS 21 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 35 - HB3 LYS 21 far 5 97 5 - 4.8-6.8 HB3 LEU 29 - HB3 LYS 21 far 0 100 0 - 7.1-9.1 HG LEU 20 - HB3 LYS 21 far 0 60 0 - 8.1-8.3 HG12 ILE 38 - HB3 LYS 21 far 0 65 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 461 from cnoeabs.peaks (1.63, 1.79, 32.03 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 21 + HB3 LYS 21 OK 100 100 100 100 2.7-3.2 3.6=77, 1.8/491=38...(32) * HD2 LYS 21 + HB3 LYS 21 OK 100 100 100 100 3.1-4.0 3.6=77, 1.8/502=38...(32) HG LEU 20 - HB3 LYS 21 far 0 99 0 - 8.1-8.3 HG12 ILE 38 - HB3 LYS 21 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 462 from cnoeabs.peaks (1.63, 1.79, 32.03 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 21 + HB3 LYS 21 OK 100 100 100 100 2.7-3.2 3.6=77, 1.8/491=38...(32) HD2 LYS 21 + HB3 LYS 21 OK 100 100 100 100 3.1-4.0 3.6=77, 1.8/502=38...(32) HG LEU 20 - HB3 LYS 21 far 0 99 0 - 8.1-8.3 HG12 ILE 38 - HB3 LYS 21 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (2.91, 1.79, 32.03 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 21 + HB3 LYS 21 OK 100 100 100 100 3.5-4.9 4.8=100 HB2 CYS 54 - HB3 LYS 21 far 0 100 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 465 from cnoeabs.peaks (7.92, 1.79, 32.03 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + HB3 LYS 21 OK 100 100 100 100 3.3-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 466 from cnoeabs.peaks (8.69, 1.25, 26.00 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 21 + HG2 LYS 21 OK 100 100 100 100 1.9-3.9 6188=100, 3.0/432=75...(20) H GLY 32 - HG2 LYS 21 far 0 99 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 467 from cnoeabs.peaks (3.62, 1.25, 26.00 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.8-3.3 432=100, 3.0/6188=54...(35) HA ILE 22 - HG2 LYS 21 far 0 97 0 - 6.3-6.6 HA ILE 38 - HG2 LYS 21 far 0 100 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (1.98, 1.25, 26.00 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LEU 20 + HG2 LYS 21 OK 71 92 80 97 3.4-6.1 4.4/6188=42, 479/1.8=25...(24) HB ILE 19 - HG2 LYS 21 far 0 100 0 - 6.9-8.8 HG12 ILE 19 - HG2 LYS 21 far 0 100 0 - 7.8-9.6 HB2 GLU 14 - HG2 LYS 21 far 0 97 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 469 from cnoeabs.peaks (1.79, 1.25, 26.00 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 ARG 25 - HG2 LYS 21 far 0 99 0 - 5.8-10.2 HG3 ARG 25 - HG2 LYS 21 far 0 100 0 - 6.2-10.2 Violated in 0 structures by 0.00 A. Peak 470 from cnoeabs.peaks (1.25, 1.25, 26.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 21 + HG2 LYS 21 OK 100 100 - 100 Peak 471 from cnoeabs.peaks (1.59, 1.25, 26.00 ppm; 2.70 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 35 + HG2 LYS 21 OK 34 97 45 77 3.0-5.4 3.1/7785=25, ~1078=14...(19) HG LEU 20 - HG2 LYS 21 far 0 60 0 - 5.8-8.2 HB3 LEU 29 - HG2 LYS 21 far 0 100 0 - 6.9-9.0 HG12 ILE 38 - HG2 LYS 21 far 0 65 0 - 7.1-9.8 HD2 LYS 37 - HG2 LYS 21 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (1.63, 1.25, 26.00 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.2-3.0 3.0=89, 493/1.8=39...(27) HD3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.4-2.8 3.0=89, 493/1.8=39...(26) HG LEU 20 - HG2 LYS 21 far 0 99 0 - 5.8-8.2 HG12 ILE 38 - HG2 LYS 21 far 0 99 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (1.63, 1.25, 26.00 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.2-3.0 3.0=89, 493/1.8=39...(27) * HD3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.4-2.8 3.0=89, 493/1.8=39...(26) HG LEU 20 - HG2 LYS 21 far 0 99 0 - 5.8-8.2 HG12 ILE 38 - HG2 LYS 21 far 0 99 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (2.91, 1.25, 26.00 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.0-3.6 3.6=100 HB2 CYS 54 - HG2 LYS 21 far 0 100 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 475 from cnoeabs.peaks (2.76, 1.25, 26.00 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.4-4.1 3.6=100 HB2 PHE 74 - HG2 LYS 21 far 0 100 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (8.69, 1.59, 26.00 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.0-3.5 6188/1.8=82, 6189=69...(25) H LYS 21 + HG LEU 20 OK 33 35 100 95 4.6-5.1 6181/3.0=61, 6184/2.1=39...(13) H MET 76 - HG12 ILE 38 far 0 52 0 - 7.4-8.1 H LYS 21 - HG12 ILE 38 far 0 64 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 478 from cnoeabs.peaks (3.62, 1.59, 26.00 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.5-3.1 4.0=98, 432/1.8=82...(36) HA ILE 38 + HG12 ILE 38 OK 63 63 100 100 2.9-3.3 3.8=100 HA ILE 22 - HG3 LYS 21 far 0 97 0 - 6.4-6.6 HA LYS 21 - HG LEU 20 far 0 35 0 - 6.4-6.6 HA ILE 38 - HG LEU 20 far 0 34 0 - 6.8-8.0 HA LYS 21 - HG12 ILE 38 far 0 64 0 - 7.7-9.9 HA ILE 38 - HG3 LYS 21 far 0 100 0 - 8.5-10.4 HA ILE 22 - HG LEU 20 far 0 32 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 479 from cnoeabs.peaks (1.98, 1.59, 26.00 ppm; 4.08 A): 4 out of 20 assignments used, quality = 1.00: * HB2 LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.5-2.9 2.9=100 HB2 LEU 20 + HG3 LYS 21 OK 90 92 100 98 3.0-4.9 4.4/6189=36, 468/1.8=33...(24) HB ILE 19 + HG LEU 20 OK 33 35 100 96 3.7-5.1 342/5.3=33, 414/2.1=27...(22) HB2 LEU 20 + HG LEU 20 OK 28 28 100 100 2.7-3.0 3.0=100 HB2 GLU 75 - HG12 ILE 38 far 9 60 15 - 4.6-6.8 HB2 LEU 20 - HG12 ILE 38 far 3 53 5 - 5.5-7.1 HG2 GLU 75 - HG12 ILE 38 far 3 50 5 - 4.5-8.0 HG12 ILE 19 - HG LEU 20 far 0 35 0 - 6.0-7.4 HB ILE 19 - HG3 LYS 21 far 0 100 0 - 6.6-8.5 HG12 ILE 19 - HG3 LYS 21 far 0 100 0 - 7.0-9.3 HB2 LYS 21 - HG LEU 20 far 0 35 0 - 7.1-7.6 HG2 GLU 13 - HG LEU 20 far 0 30 0 - 9.0-13.5 HB2 GLU 14 - HG3 LYS 21 far 0 97 0 - 9.0-10.7 HB2 LYS 21 - HG12 ILE 38 far 0 64 0 - 9.4-11.3 HB2 GLU 13 - HG LEU 20 far 0 35 0 - 9.6-13.4 HB3 HIS 4 - HG LEU 20 far 0 34 0 - 9.6-28.3 HG2 GLU 13 - HG3 LYS 21 far 0 95 0 - 9.7-14.2 HB2 GLU 75 - HG LEU 20 far 0 32 0 - 9.7-11.7 HG2 GLU 13 - HG12 ILE 38 far 0 56 0 - 9.8-16.2 HB3 GLU 14 - HG3 LYS 21 far 0 71 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 480 from cnoeabs.peaks (1.79, 1.59, 26.00 ppm; 3.60 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 25 - HG3 LYS 21 far 0 99 0 - 6.3-10.4 HG3 ARG 25 - HG3 LYS 21 far 0 100 0 - 6.6-10.4 HB3 GLU 49 - HG LEU 20 far 0 29 0 - 7.4-9.2 HG2 PRO 11 - HG LEU 20 far 0 31 0 - 8.1-16.3 HB3 LYS 21 - HG LEU 20 far 0 35 0 - 8.1-8.3 HB3 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.8-11.4 QE MET 76 - HG12 ILE 38 far 0 60 0 - 8.9-11.3 HG3 ARG 25 - HG LEU 20 far 0 35 0 - 9.6-12.9 HG2 ARG 25 - HG LEU 20 far 0 34 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 481 from cnoeabs.peaks (1.25, 1.59, 26.00 ppm; 2.95 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 21 + HG3 LYS 21 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 37 - HG12 ILE 38 poor 15 33 45 - 2.5-6.0 HG2 LYS 21 - HG LEU 20 far 0 35 0 - 5.8-8.2 HG2 LYS 21 - HG12 ILE 38 far 0 64 0 - 7.1-9.8 HG2 LYS 37 - HG3 LYS 21 far 0 63 0 - 8.4-13.3 QG2 THR 70 - HG12 ILE 38 far 0 57 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (1.59, 1.59, 26.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 21 + HG3 LYS 21 OK 100 100 - 100 HG12 ILE 38 + HG12 ILE 38 OK 34 34 - 100 Peak 483 from cnoeabs.peaks (1.63, 1.59, 26.00 ppm; 2.55 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 21 + HG3 LYS 21 OK 97 100 100 97 2.2-2.8 3.0=64, 1.8/493=33...(26) HD3 LYS 21 + HG3 LYS 21 OK 97 100 100 97 2.8-3.0 3.0=64, 1.8/493=33...(24) HD3 LYS 37 - HG12 ILE 38 poor 13 52 25 - 3.5-5.5 HG LEU 20 - HG3 LYS 21 far 0 99 0 - 5.8-7.5 HD2 LYS 21 - HG LEU 20 far 0 35 0 - 5.9-8.4 HG12 ILE 38 - HG3 LYS 21 far 0 99 0 - 6.6-9.0 HG LEU 20 - HG12 ILE 38 far 0 62 0 - 6.8-8.1 HG12 ILE 38 - HG LEU 20 far 0 33 0 - 6.8-8.1 HB2 LYS 51 - HG LEU 20 far 0 33 0 - 7.2-9.2 HD3 LYS 21 - HG LEU 20 far 0 35 0 - 7.4-9.3 HD2 LYS 21 - HG12 ILE 38 far 0 64 0 - 7.7-11.3 HD3 LYS 21 - HG12 ILE 38 far 0 64 0 - 9.1-11.1 HD3 LYS 37 - HG LEU 20 far 0 28 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 484 from cnoeabs.peaks (1.63, 1.59, 26.00 ppm; 2.55 A): 2 out of 13 assignments used, quality = 1.00: HD2 LYS 21 + HG3 LYS 21 OK 97 100 100 97 2.2-2.8 3.0=64, 1.8/493=33...(26) * HD3 LYS 21 + HG3 LYS 21 OK 97 100 100 97 2.8-3.0 3.0=64, 1.8/493=33...(24) HD3 LYS 37 - HG12 ILE 38 poor 13 52 25 - 3.5-5.5 HG LEU 20 - HG3 LYS 21 far 0 99 0 - 5.8-7.5 HD2 LYS 21 - HG LEU 20 far 0 35 0 - 5.9-8.4 HG12 ILE 38 - HG3 LYS 21 far 0 99 0 - 6.6-9.0 HG LEU 20 - HG12 ILE 38 far 0 62 0 - 6.8-8.1 HG12 ILE 38 - HG LEU 20 far 0 33 0 - 6.8-8.1 HB2 LYS 51 - HG LEU 20 far 0 33 0 - 7.2-9.2 HD3 LYS 21 - HG LEU 20 far 0 35 0 - 7.4-9.3 HD2 LYS 21 - HG12 ILE 38 far 0 64 0 - 7.7-11.3 HD3 LYS 21 - HG12 ILE 38 far 0 64 0 - 9.1-11.1 HD3 LYS 37 - HG LEU 20 far 0 28 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.91, 1.59, 26.00 ppm; 4.87 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.3-4.0 3.6=100 HE3 LYS 37 + HG12 ILE 38 OK 40 60 90 75 4.7-7.2 ~1330=28, 7471/2.1=25...(10) HB2 CYS 54 - HG LEU 20 poor 19 35 55 - 3.2-7.8 HB2 CYS 54 - HG3 LYS 21 far 0 100 0 - 6.8-9.9 HE2 LYS 21 - HG12 ILE 38 far 0 64 0 - 7.6-10.2 HE2 LYS 21 - HG LEU 20 far 0 35 0 - 7.6-9.2 HB3 ASP 73 - HG12 ILE 38 far 0 47 0 - 8.0-9.1 HB2 CYS 54 - HG12 ILE 38 far 0 63 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 486 from cnoeabs.peaks (2.76, 1.59, 26.00 ppm; 4.63 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.4-3.8 3.6=100 HB2 PHE 74 + HG12 ILE 38 OK 64 64 100 100 4.0-5.1 8753/2.1=91, 7887/3.1=71...(16) HE3 LYS 21 - HG LEU 20 far 0 35 0 - 7.2-9.2 HE3 LYS 21 - HG12 ILE 38 far 0 64 0 - 7.5-9.5 HB2 PHE 74 - HG LEU 20 far 0 35 0 - 7.8-9.1 HB2 PHE 74 - HG3 LYS 21 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 488 from cnoeabs.peaks (8.69, 1.63, 29.40 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.5-3.7 6188/3.0=69, 443/3.6=60...(26) H LYS 21 + HD3 LYS 21 OK 100 100 100 100 3.0-4.6 6188/3.0=69, 443/3.6=60...(23) Violated in 0 structures by 0.00 A. Peak 489 from cnoeabs.peaks (3.62, 1.63, 29.40 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 21 + HD2 LYS 21 OK 100 100 100 100 4.3-4.8 432/3.0=73, 5.1=57...(29) HA LYS 21 + HD3 LYS 21 OK 100 100 100 100 4.4-4.6 432/3.0=73, 5.1=57...(29) HA ILE 22 - HD3 LYS 21 far 0 97 0 - 5.8-6.7 HA ILE 22 - HD2 LYS 21 far 0 97 0 - 6.3-7.2 HA ILE 38 - HD2 LYS 21 far 0 100 0 - 9.2-12.6 HA2 GLY 47 - HD2 LYS 21 far 0 68 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 490 from cnoeabs.peaks (1.98, 1.63, 29.40 ppm; 3.54 A): 3 out of 16 assignments used, quality = 1.00: HB2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 1.9-3.0 3.6=97, 1.8/491=42...(35) * HB2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.3 3.6=97, 1.8/491=42...(35) HB2 LEU 20 + HD2 LYS 21 OK 55 92 65 92 3.9-5.8 468/3.0=20, 391=18...(27) HB2 LEU 20 - HD3 LYS 21 far 5 92 5 - 5.0-6.8 HB ILE 19 - HD2 LYS 21 far 0 100 0 - 6.3-7.5 HG12 ILE 19 - HD2 LYS 21 far 0 100 0 - 6.6-7.3 HB2 GLU 14 - HD2 LYS 21 far 0 97 0 - 6.8-9.3 HB ILE 19 - HD3 LYS 21 far 0 100 0 - 7.0-9.0 HG12 ILE 19 - HD3 LYS 21 far 0 100 0 - 7.0-8.7 HB2 GLU 14 - HD3 LYS 21 far 0 97 0 - 7.2-10.0 HB3 GLU 14 - HD2 LYS 21 far 0 71 0 - 7.9-10.5 HG2 GLU 13 - HD2 LYS 21 far 0 95 0 - 8.3-14.6 HB3 GLU 14 - HD3 LYS 21 far 0 71 0 - 8.6-11.4 HB2 GLU 13 - HD2 LYS 21 far 0 100 0 - 8.8-13.6 HB3 HIS 4 - HD3 LYS 21 far 0 100 0 - 9.8-30.3 HG2 GLU 13 - HD3 LYS 21 far 0 95 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (1.79, 1.63, 29.40 ppm; 3.06 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 21 + HD2 LYS 21 OK 100 100 100 100 3.1-4.0 3.6=63, 462/1.8=31...(32) HB3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.7-3.2 3.6=63, 462/1.8=31...(32) HG2 ARG 25 - HD3 LYS 21 far 0 99 0 - 5.9-10.7 HG3 ARG 25 - HD3 LYS 21 far 0 100 0 - 6.4-10.7 HG2 ARG 25 - HD2 LYS 21 far 0 99 0 - 6.5-11.4 HG3 ARG 25 - HD2 LYS 21 far 0 100 0 - 7.0-11.7 HG2 PRO 11 - HD2 LYS 21 far 0 96 0 - 9.2-15.4 HG2 PRO 11 - HD3 LYS 21 far 0 96 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 492 from cnoeabs.peaks (1.25, 1.63, 29.40 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-2.8 3.0=100 HG2 LYS 37 - HD2 LYS 21 far 0 63 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 493 from cnoeabs.peaks (1.59, 1.63, 29.40 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 21 + HD2 LYS 21 OK 94 100 100 94 2.2-2.8 3.0=53, 484/1.8=28...(26) HG3 LYS 21 + HD3 LYS 21 OK 94 100 100 94 2.8-3.0 3.0=53, 483/1.8=28...(24) HB3 LEU 35 - HD2 LYS 21 far 5 97 5 - 3.1-6.5 HB3 LEU 35 - HD3 LYS 21 far 0 97 0 - 4.4-6.5 HG LEU 20 - HD2 LYS 21 far 0 60 0 - 5.9-8.4 HG LEU 20 - HD3 LYS 21 far 0 60 0 - 7.4-9.3 HG12 ILE 38 - HD2 LYS 21 far 0 65 0 - 7.7-11.3 HG12 ILE 38 - HD3 LYS 21 far 0 65 0 - 9.1-11.1 HB3 LEU 29 - HD2 LYS 21 far 0 100 0 - 9.5-11.6 HB3 LEU 29 - HD3 LYS 21 far 0 100 0 - 9.6-11.4 Violated in 2 structures by 0.01 A. Peak 494 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 * HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Peak 495 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Reference assignment not found: HD3 LYS 21 - HD2 LYS 21 Peak 496 from cnoeabs.peaks (2.91, 1.63, 29.40 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 54 - HD2 LYS 21 far 0 100 0 - 8.0-11.4 HB2 CYS 54 - HD3 LYS 21 far 0 100 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (2.76, 1.63, 29.40 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 499 from cnoeabs.peaks (8.69, 1.63, 29.40 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: H LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.5-3.7 6188/3.0=69, 443/3.6=60...(26) * H LYS 21 + HD3 LYS 21 OK 100 100 100 100 3.0-4.6 6188/3.0=69, 443/3.6=60...(23) Violated in 0 structures by 0.00 A. Peak 500 from cnoeabs.peaks (3.62, 1.63, 29.40 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 21 + HD2 LYS 21 OK 100 100 100 100 4.3-4.8 432/3.0=73, 5.1=57...(29) * HA LYS 21 + HD3 LYS 21 OK 100 100 100 100 4.4-4.6 432/3.0=73, 5.1=57...(29) HA ILE 22 - HD3 LYS 21 far 0 97 0 - 5.8-6.7 HA ILE 22 - HD2 LYS 21 far 0 97 0 - 6.3-7.2 HA ILE 38 - HD2 LYS 21 far 0 100 0 - 9.2-12.6 HA2 GLY 47 - HD2 LYS 21 far 0 68 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (1.98, 1.63, 29.40 ppm; 3.54 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 1.9-3.0 3.6=97, 1.8/491=42...(35) HB2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.3 3.6=97, 1.8/491=42...(35) HB2 LEU 20 + HD2 LYS 21 OK 55 92 65 92 3.9-5.8 468/3.0=20, 391=18...(27) HB2 LEU 20 - HD3 LYS 21 far 5 92 5 - 5.0-6.8 HB ILE 19 - HD2 LYS 21 far 0 100 0 - 6.3-7.5 HG12 ILE 19 - HD2 LYS 21 far 0 100 0 - 6.6-7.3 HB2 GLU 14 - HD2 LYS 21 far 0 97 0 - 6.8-9.3 HB ILE 19 - HD3 LYS 21 far 0 100 0 - 7.0-9.0 HG12 ILE 19 - HD3 LYS 21 far 0 100 0 - 7.0-8.7 HB2 GLU 14 - HD3 LYS 21 far 0 97 0 - 7.2-10.0 HB3 GLU 14 - HD2 LYS 21 far 0 71 0 - 7.9-10.5 HG2 GLU 13 - HD2 LYS 21 far 0 95 0 - 8.3-14.6 HB3 GLU 14 - HD3 LYS 21 far 0 71 0 - 8.6-11.4 HB2 GLU 13 - HD2 LYS 21 far 0 100 0 - 8.8-13.6 HB3 HIS 4 - HD3 LYS 21 far 0 100 0 - 9.8-30.3 HG2 GLU 13 - HD3 LYS 21 far 0 95 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (1.79, 1.63, 29.40 ppm; 3.06 A): 2 out of 8 assignments used, quality = 1.00: HB3 LYS 21 + HD2 LYS 21 OK 100 100 100 100 3.1-4.0 3.6=63, 462/1.8=31...(32) * HB3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.7-3.2 3.6=63, 462/1.8=31...(32) HG2 ARG 25 - HD3 LYS 21 far 0 99 0 - 5.9-10.7 HG3 ARG 25 - HD3 LYS 21 far 0 100 0 - 6.4-10.7 HG2 ARG 25 - HD2 LYS 21 far 0 99 0 - 6.5-11.4 HG3 ARG 25 - HD2 LYS 21 far 0 100 0 - 7.0-11.7 HG2 PRO 11 - HD2 LYS 21 far 0 96 0 - 9.2-15.4 HG2 PRO 11 - HD3 LYS 21 far 0 96 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 503 from cnoeabs.peaks (1.25, 1.63, 29.40 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-2.8 3.0=100 HG2 LYS 37 - HD2 LYS 21 far 0 63 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 504 from cnoeabs.peaks (1.59, 1.63, 29.40 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG3 LYS 21 + HD2 LYS 21 OK 94 100 100 94 2.2-2.8 3.0=53, 484/1.8=28...(26) * HG3 LYS 21 + HD3 LYS 21 OK 94 100 100 94 2.8-3.0 3.0=53, 483/1.8=28...(24) HB3 LEU 35 - HD2 LYS 21 far 5 97 5 - 3.1-6.5 HB3 LEU 35 - HD3 LYS 21 far 0 97 0 - 4.4-6.5 HG LEU 20 - HD2 LYS 21 far 0 60 0 - 5.9-8.4 HG LEU 20 - HD3 LYS 21 far 0 60 0 - 7.4-9.3 HG12 ILE 38 - HD2 LYS 21 far 0 65 0 - 7.7-11.3 HG12 ILE 38 - HD3 LYS 21 far 0 65 0 - 9.1-11.1 HB3 LEU 29 - HD2 LYS 21 far 0 100 0 - 9.5-11.6 HB3 LEU 29 - HD3 LYS 21 far 0 100 0 - 9.6-11.4 Violated in 2 structures by 0.01 A. Peak 505 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Reference assignment not found: HD2 LYS 21 - HD3 LYS 21 Peak 506 from cnoeabs.peaks (1.63, 1.63, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 21 + HD3 LYS 21 OK 100 100 - 100 HD2 LYS 21 + HD2 LYS 21 OK 100 100 - 100 Peak 507 from cnoeabs.peaks (2.91, 1.63, 29.40 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 54 - HD2 LYS 21 far 0 100 0 - 8.0-11.4 HB2 CYS 54 - HD3 LYS 21 far 0 100 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 508 from cnoeabs.peaks (2.76, 1.63, 29.40 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.2-2.9 3.0=100 * HE3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 512 from cnoeabs.peaks (1.98, 2.91, 41.52 ppm; 4.91 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 3.6-4.4 4.8=100 HB2 LEU 20 + HE2 LYS 21 OK 61 92 70 94 5.4-7.6 468/3.6=31, 7323/7340=28...(15) HB2 GLU 75 - HE3 LYS 37 poor 16 64 90 28 3.6-6.6 8775/1.8=14, 7900/7471=6...(4) HG2 GLU 75 - HE3 LYS 37 poor 6 55 45 23 4.1-8.6 ~8775=9, 8781/7471=8 HB2 GLU 14 - HE2 LYS 21 far 5 97 5 - 5.9-9.5 HG12 ILE 19 - HE2 LYS 21 far 0 100 0 - 7.0-10.0 HB ILE 19 - HE2 LYS 21 far 0 100 0 - 7.4-9.6 HB3 GLU 14 - HE2 LYS 21 far 0 71 0 - 7.5-10.9 HB3 HIS 4 - HE2 LYS 21 far 0 100 0 - 8.4-31.6 HB2 GLU 13 - HE2 LYS 21 far 0 100 0 - 8.8-13.9 HG2 GLU 13 - HE2 LYS 21 far 0 95 0 - 8.8-14.2 HB3 ARG 63 - HE2 LYS 80 far 0 77 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (1.79, 2.91, 41.52 ppm; 4.82 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 3.5-4.9 4.8=100 QE MET 76 - HE2 LYS 80 poor 15 74 20 - 5.5-10.0 HB2 LYS 84 - HE2 LYS 80 poor 11 56 20 - 5.8-13.8 HB2 LYS 84 - HE3 LYS 80 lone 2 57 50 5 4.2-13.9 2526/5.8=2 QE MET 76 - HE3 LYS 80 far 0 75 0 - 6.4-10.6 HG2 ARG 25 - HE2 LYS 21 far 0 99 0 - 6.9-12.4 HG3 ARG 25 - HE2 LYS 21 far 0 100 0 - 7.9-12.1 QE MET 76 - HE3 LYS 37 far 0 65 0 - 8.8-12.9 HG2 ARG 63 - HE2 LYS 80 far 0 50 0 - 9.0-13.8 HB3 GLU 49 - HE3 LYS 80 far 0 69 0 - 9.7-13.9 Violated in 1 structures by 0.00 A. Peak 514 from cnoeabs.peaks (1.25, 2.91, 41.52 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.0-3.6 3.6=100 HG2 LYS 37 + HE3 LYS 37 OK 36 36 100 100 2.0-3.4 3.9=100 HG2 LYS 37 - HE2 LYS 21 far 0 63 0 - 8.2-13.9 QG2 THR 70 - HE3 LYS 37 far 0 61 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (1.59, 2.91, 41.52 ppm; 3.29 A): 4 out of 9 assignments used, quality = 1.00: * HG3 LYS 21 + HE2 LYS 21 OK 98 100 100 98 2.3-4.0 3.6=76, 493/3.0=33...(21) HD2 LYS 37 + HE3 LYS 37 OK 68 68 100 100 2.2-3.0 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 52 52 100 100 2.6-3.0 3.0=100 HB3 LEU 35 + HE2 LYS 21 OK 34 97 50 71 4.0-5.7 526/1.8=24, 3.1/7471=19...(12) HG12 ILE 38 - HE3 LYS 37 far 4 38 10 - 4.7-7.2 HG12 ILE 38 - HE2 LYS 21 far 0 65 0 - 7.6-10.2 HG LEU 20 - HE2 LYS 21 far 0 60 0 - 7.6-9.2 HB3 LEU 29 - HE2 LYS 21 far 0 100 0 - 8.1-11.8 HB3 LEU 35 - HE3 LYS 37 far 0 64 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 516 from cnoeabs.peaks (1.63, 2.91, 41.52 ppm; 3.33 A): 3 out of 8 assignments used, quality = 1.00: * HD2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 56 56 100 100 2.6-3.0 3.0=100 HG12 ILE 38 - HE3 LYS 37 far 10 65 15 - 4.7-7.2 HB3 MET 76 - HE2 LYS 80 far 0 78 0 - 6.7-9.1 HB3 MET 76 - HE3 LYS 80 far 0 79 0 - 7.3-9.7 HG12 ILE 38 - HE2 LYS 21 far 0 99 0 - 7.6-10.2 HG LEU 20 - HE2 LYS 21 far 0 99 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 517 from cnoeabs.peaks (1.63, 2.91, 41.52 ppm; 3.33 A): 3 out of 8 assignments used, quality = 1.00: HD2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 56 56 100 100 2.6-3.0 3.0=100 HG12 ILE 38 - HE3 LYS 37 far 10 65 15 - 4.7-7.2 HB3 MET 76 - HE2 LYS 80 far 0 78 0 - 6.7-9.1 HB3 MET 76 - HE3 LYS 80 far 0 79 0 - 7.3-9.7 HG12 ILE 38 - HE2 LYS 21 far 0 99 0 - 7.6-10.2 HG LEU 20 - HE2 LYS 21 far 0 99 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 518 from cnoeabs.peaks (2.91, 2.91, 41.52 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 21 + HE2 LYS 21 OK 100 100 - 100 HE3 LYS 80 + HE3 LYS 80 OK 78 78 - 100 HE2 LYS 80 + HE2 LYS 80 OK 75 75 - 100 HE3 LYS 37 + HE3 LYS 37 OK 64 64 - 100 Peak 519 from cnoeabs.peaks (2.76, 2.91, 41.52 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 74 - HE3 LYS 37 far 0 69 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 523 from cnoeabs.peaks (1.98, 2.76, 41.52 ppm; 5.72 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 4.2-4.6 4.8=100 HB2 LEU 20 + HE3 LYS 21 OK 81 92 90 98 5.0-7.3 7323/7331=40, 468/3.6=37...(15) HB2 GLU 14 - HE3 LYS 21 lone 8 97 50 16 6.1-8.3 7397/7331=14 HB3 GLU 14 - HE3 LYS 21 far 4 71 5 - 6.9-9.8 HG2 GLU 13 - HE3 LYS 21 far 0 95 0 - 7.9-13.6 HB ILE 19 - HE3 LYS 21 far 0 100 0 - 8.0-9.1 HG12 ILE 19 - HE3 LYS 21 far 0 100 0 - 8.1-9.4 HB3 HIS 4 - HE3 LYS 21 far 0 100 0 - 8.5-31.1 HB2 GLU 13 - HE3 LYS 21 far 0 100 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 524 from cnoeabs.peaks (1.79, 2.76, 41.52 ppm; 5.10 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 4.4-5.2 4.8=100 HG2 ARG 25 - HE3 LYS 21 far 0 99 0 - 8.0-13.0 HG3 ARG 25 - HE3 LYS 21 far 0 100 0 - 8.6-13.1 HG2 PRO 11 - HE3 LYS 21 far 0 96 0 - 9.1-15.9 Violated in 2 structures by 0.01 A. Peak 525 from cnoeabs.peaks (1.25, 2.76, 41.52 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.4-4.1 3.6=100 HG2 LYS 37 - HE3 LYS 21 far 0 63 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (1.59, 2.76, 41.52 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.4-3.8 3.6=100 HB3 LEU 35 + HE3 LYS 21 OK 66 97 85 80 3.3-6.1 7321/7331=22...(14) HG LEU 20 - HE3 LYS 21 far 0 60 0 - 7.2-9.2 HG12 ILE 38 - HE3 LYS 21 far 0 65 0 - 7.5-9.5 HB3 LEU 29 - HE3 LYS 21 far 0 100 0 - 9.5-12.4 HD2 LYS 37 - HE3 LYS 21 far 0 100 0 - 9.8-12.3 Violated in 2 structures by 0.01 A. Peak 527 from cnoeabs.peaks (1.63, 2.76, 41.52 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 20 - HE3 LYS 21 far 0 99 0 - 7.2-9.2 HG12 ILE 38 - HE3 LYS 21 far 0 99 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 528 from cnoeabs.peaks (1.63, 2.76, 41.52 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.2-2.9 3.0=100 * HD3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 20 - HE3 LYS 21 far 0 99 0 - 7.2-9.2 HG12 ILE 38 - HE3 LYS 21 far 0 99 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 529 from cnoeabs.peaks (2.91, 2.76, 41.52 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 54 - HE3 LYS 21 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 530 from cnoeabs.peaks (2.76, 2.76, 41.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 21 + HE3 LYS 21 OK 100 100 - 100 Peak 532 from cnoeabs.peaks (7.92, 3.61, 64.82 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + HA ILE 22 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 533 from cnoeabs.peaks (3.61, 3.61, 64.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 22 + HA ILE 22 OK 100 100 - 100 Peak 534 from cnoeabs.peaks (1.73, 3.61, 64.82 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + HA ILE 22 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 535 from cnoeabs.peaks (0.39, 3.61, 64.82 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * QG2 ILE 22 + HA ILE 22 OK 99 100 100 99 2.2-2.4 3.2=99 Violated in 0 structures by 0.00 A. Peak 536 from cnoeabs.peaks (1.66, 3.61, 64.82 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 22 + HA ILE 22 OK 100 100 100 100 2.6-3.4 561=88, 1.8/537=77...(20) HD3 LYS 26 - HA ILE 22 far 0 99 0 - 6.1-9.1 HD2 LYS 26 - HA ILE 22 far 0 99 0 - 6.7-9.2 HB2 LYS 26 - HA ILE 22 far 0 63 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 537 from cnoeabs.peaks (1.01, 3.61, 64.82 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 22 + HA ILE 22 OK 100 100 100 100 2.5-3.0 569=86, 1.8/536=67...(23) QD1 LEU 29 - HA ILE 22 far 0 97 0 - 5.8-6.8 QG2 ILE 19 - HA ILE 22 far 0 97 0 - 5.8-6.5 QG1 VAL 50 - HA ILE 22 far 0 90 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 538 from cnoeabs.peaks (0.76, 3.61, 64.82 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 22 + HA ILE 22 OK 100 100 100 100 3.7-3.9 577=94, 2.1/537=82...(19) QD2 LEU 20 - HA ILE 22 far 0 99 0 - 7.1-8.8 QD1 LEU 17 - HA ILE 22 far 0 78 0 - 7.6-9.3 HG3 LYS 51 - HA ILE 22 far 0 100 0 - 8.7-13.0 HG2 LYS 51 - HA ILE 22 far 0 99 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 539 from cnoeabs.peaks (8.14, 3.61, 64.82 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * H HIS 23 + HA ILE 22 OK 100 100 100 100 3.5-3.6 3.6=100 H SER 24 + HA ILE 22 OK 60 63 100 96 3.7-3.9 4.6/540=41, 6242=31...(14) Violated in 0 structures by 0.00 A. Peak 540 from cnoeabs.peaks (7.16, 3.61, 64.82 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 25 + HA ILE 22 OK 100 100 100 100 3.2-3.7 6265/542=70, 6264/541=67...(15) HD2 HIS 23 - HA ILE 22 far 5 100 5 - 6.2-7.7 HZ PHE 74 - HA ILE 22 far 0 99 0 - 7.5-9.0 QD PHE 74 - HA ILE 22 far 0 98 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 541 from cnoeabs.peaks (1.92, 3.61, 64.82 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 25 + HA ILE 22 OK 100 100 100 100 3.7-4.9 1.8/542=80, 6264/540=59...(10) Violated in 11 structures by 0.09 A. Peak 542 from cnoeabs.peaks (2.03, 3.61, 64.82 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 25 + HA ILE 22 OK 99 100 100 99 2.2-4.1 1.8/541=77, 6265/540=59...(10) HB3 LYS 26 - HA ILE 22 far 0 90 0 - 7.2-9.0 HB3 MET 27 - HA ILE 22 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 543 from cnoeabs.peaks (3.74, 1.73, 38.22 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 19 + HB ILE 22 OK 100 100 100 100 2.3-3.6 333=100, 7483/2.1=68...(19) Violated in 0 structures by 0.00 A. Peak 544 from cnoeabs.peaks (7.92, 1.73, 38.22 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + HB ILE 22 OK 100 100 100 100 2.5-2.7 6212=100, 6214/562=64...(17) H LYS 51 - HB ILE 22 far 0 90 0 - 8.4-9.8 H THR 55 - HB ILE 22 far 0 78 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 545 from cnoeabs.peaks (3.61, 1.73, 38.22 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 22 + HB ILE 22 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 21 - HB ILE 22 far 0 97 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 546 from cnoeabs.peaks (1.73, 1.73, 38.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + HB ILE 22 OK 100 100 - 100 Peak 547 from cnoeabs.peaks (0.39, 1.73, 38.22 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + HB ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 548 from cnoeabs.peaks (1.66, 1.73, 38.22 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 22 + HB ILE 22 OK 100 100 100 100 2.6-2.8 2.9=100 HD3 LYS 26 - HB ILE 22 far 0 99 0 - 6.8-10.2 HD2 LYS 26 - HB ILE 22 far 0 99 0 - 7.5-10.4 HB2 LYS 51 - HB ILE 22 far 0 71 0 - 7.9-10.7 HB2 LYS 26 - HB ILE 22 far 0 63 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 549 from cnoeabs.peaks (1.01, 1.73, 38.22 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 22 + HB ILE 22 OK 100 100 100 100 2.9-3.0 2.9=100 QG2 ILE 19 + HB ILE 22 OK 96 97 100 100 3.2-4.1 3.2/333=57, 9058=55...(22) QG1 VAL 50 - HB ILE 22 far 5 90 5 - 5.2-7.8 QD1 LEU 29 - HB ILE 22 far 0 97 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 550 from cnoeabs.peaks (0.76, 1.73, 38.22 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + HB ILE 22 OK 100 100 100 100 2.1-2.3 3.2=100 HG3 LYS 51 - HB ILE 22 far 0 100 0 - 6.2-11.1 QD2 LEU 20 - HB ILE 22 far 0 99 0 - 6.4-8.1 HG2 LYS 51 - HB ILE 22 far 0 99 0 - 7.0-11.1 QD1 LEU 17 - HB ILE 22 far 0 78 0 - 7.2-8.9 QG2 ILE 38 - HB ILE 22 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 551 from cnoeabs.peaks (8.14, 1.73, 38.22 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * H HIS 23 + HB ILE 22 OK 100 100 100 100 2.3-2.8 6226=100, 6227/2.1=64...(14) H SER 24 + HB ILE 22 OK 54 63 100 86 4.5-4.9 4.6/6226=38, 559/2.1=23...(12) Violated in 0 structures by 0.00 A. Peak 552 from cnoeabs.peaks (7.92, 0.39, 16.16 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + QG2 ILE 22 OK 100 100 100 100 3.7-3.8 4.0=100 H LYS 51 - QG2 ILE 22 far 0 90 0 - 8.2-9.5 H THR 55 - QG2 ILE 22 far 0 78 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (3.61, 0.39, 16.16 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.2-2.4 3.2=100 HA LYS 21 - QG2 ILE 22 far 0 97 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 554 from cnoeabs.peaks (1.73, 0.39, 16.16 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 555 from cnoeabs.peaks (0.39, 0.39, 16.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + QG2 ILE 22 OK 100 100 - 100 Peak 556 from cnoeabs.peaks (1.66, 0.39, 16.16 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.0-3.2 3.2=100 HD2 LYS 26 - QG2 ILE 22 far 15 99 15 - 4.8-7.3 HD3 LYS 26 - QG2 ILE 22 far 5 99 5 - 4.6-7.9 HB2 LYS 26 - QG2 ILE 22 far 0 63 0 - 6.4-7.7 HB2 LYS 51 - QG2 ILE 22 far 0 71 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (1.01, 0.39, 16.16 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.0-2.9 3.2=100 QG2 ILE 19 + QG2 ILE 22 OK 88 97 95 96 3.9-5.0 3.2/7483=40, 9058/2.1=34...(22) QG1 VAL 50 - QG2 ILE 22 far 0 90 0 - 5.9-8.1 QD1 LEU 29 - QG2 ILE 22 far 0 97 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 558 from cnoeabs.peaks (0.76, 0.39, 16.16 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.3-3.0 579=100, 578/2.1=53...(18) HG3 LYS 51 - QG2 ILE 22 far 0 100 0 - 6.1-9.8 HG2 LYS 51 - QG2 ILE 22 far 0 99 0 - 6.3-9.9 QD2 LEU 20 - QG2 ILE 22 far 0 99 0 - 6.8-8.3 QD1 LEU 17 - QG2 ILE 22 far 0 78 0 - 7.6-9.0 QG2 ILE 38 - QG2 ILE 22 far 0 99 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 559 from cnoeabs.peaks (8.14, 0.39, 16.16 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * H HIS 23 + QG2 ILE 22 OK 100 100 100 100 3.2-3.7 6227=100, 6226/2.1=84...(16) H SER 24 + QG2 ILE 22 OK 61 63 100 97 4.5-4.7 3.6/7508=53, 4.6/6227=42...(15) Violated in 0 structures by 0.00 A. Peak 560 from cnoeabs.peaks (7.92, 1.66, 28.82 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.0-3.6 6214=100, 6212/562=73...(17) H THR 55 - HD2 LYS 26 far 0 74 0 - 7.9-13.4 H ILE 22 - HD3 LYS 26 far 0 98 0 - 8.0-10.6 H THR 55 - HD3 LYS 26 far 0 74 0 - 8.6-13.3 H ILE 22 - HD2 LYS 26 far 0 98 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 561 from cnoeabs.peaks (3.61, 1.66, 28.82 ppm; 3.68 A): 1 out of 9 assignments used, quality = 1.00: * HA ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.6-3.4 536=100, 537/1.8=82...(20) HA LYS 21 - HG12 ILE 22 far 5 97 5 - 5.2-6.9 HA2 GLY 44 - HD2 LYS 84 far 0 58 0 - 5.5-16.0 HA ILE 22 - HD3 LYS 26 far 0 98 0 - 6.1-9.1 HA2 GLY 44 - HD3 LYS 84 far 0 58 0 - 6.7-16.2 HA ILE 22 - HD2 LYS 26 far 0 98 0 - 6.7-9.2 HA LYS 21 - HD2 LYS 26 far 0 94 0 - 8.7-11.9 HA LYS 21 - HD3 LYS 26 far 0 94 0 - 8.9-11.6 HA ILE 38 - HD2 LYS 84 far 0 91 0 - 8.9-18.9 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (1.73, 1.66, 28.82 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.95: * HB ILE 22 + HG12 ILE 22 OK 95 100 100 95 2.6-2.8 2.9=57, 578/2.1=35...(15) HB3 LEU 41 - HD2 LYS 84 far 0 94 0 - 4.9-15.4 HB2 MET 42 - HD2 LYS 84 far 0 86 0 - 5.9-15.9 HB3 LEU 41 - HD3 LYS 84 far 0 94 0 - 6.5-15.7 HB ILE 22 - HD3 LYS 26 far 0 98 0 - 6.8-10.2 HB2 MET 42 - HD3 LYS 84 far 0 87 0 - 7.4-16.6 HB ILE 22 - HD2 LYS 26 far 0 98 0 - 7.5-10.4 Violated in 20 structures by 0.28 A. Peak 563 from cnoeabs.peaks (0.39, 1.66, 28.82 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 ILE 22 - HD2 LYS 26 poor 20 98 20 - 4.8-7.3 QG2 ILE 22 - HD3 LYS 26 far 10 98 10 - 4.6-7.9 Violated in 0 structures by 0.00 A. Peak 564 from cnoeabs.peaks (1.66, 1.66, 28.82 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG12 ILE 22 + HG12 ILE 22 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HD2 LYS 84 + HD2 LYS 84 OK 99 99 - 100 HD3 LYS 26 + HD3 LYS 26 OK 97 97 - 100 HD2 LYS 26 + HD2 LYS 26 OK 96 96 - 100 Peak 565 from cnoeabs.peaks (1.01, 1.66, 28.82 ppm; 2.76 A): 1 out of 12 assignments used, quality = 1.00: * HG13 ILE 22 + HG12 ILE 22 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 19 - HG12 ILE 22 far 0 97 0 - 4.9-6.0 QG1 VAL 50 - HG12 ILE 22 far 0 90 0 - 6.6-8.6 QD1 LEU 29 - HG12 ILE 22 far 0 97 0 - 7.0-8.6 QD1 LEU 29 - HD2 LYS 26 far 0 93 0 - 7.2-9.8 QD1 LEU 29 - HD3 LYS 26 far 0 93 0 - 7.6-9.8 QG2 ILE 19 - HD3 LYS 26 far 0 93 0 - 7.9-10.9 QG2 ILE 19 - HD2 LYS 26 far 0 93 0 - 8.0-11.0 HG13 ILE 22 - HD3 LYS 26 far 0 98 0 - 8.1-11.6 HG13 ILE 22 - HD2 LYS 26 far 0 98 0 - 8.3-11.1 QG1 VAL 50 - HD2 LYS 26 far 0 86 0 - 9.0-13.4 QG1 VAL 50 - HD3 LYS 26 far 0 87 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 566 from cnoeabs.peaks (0.76, 1.66, 28.82 ppm; 3.20 A): 1 out of 16 assignments used, quality = 1.00: * QD1 ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 51 - HD3 LYS 26 far 0 98 0 - 6.3-15.1 QD1 LEU 17 - HG12 ILE 22 far 0 78 0 - 6.4-8.9 QD2 LEU 20 - HG12 ILE 22 far 0 99 0 - 7.1-9.7 HG2 LYS 51 - HD3 LYS 26 far 0 97 0 - 7.2-15.3 QD1 ILE 22 - HD3 LYS 26 far 0 98 0 - 7.8-10.7 HG3 LYS 51 - HD2 LYS 26 far 0 97 0 - 7.9-15.2 QD1 ILE 22 - HD2 LYS 26 far 0 98 0 - 8.1-10.6 QG2 ILE 38 - HD2 LYS 84 far 0 98 0 - 8.5-15.1 HG2 LYS 51 - HD2 LYS 26 far 0 97 0 - 8.5-15.8 HG3 LYS 51 - HG12 ILE 22 far 0 100 0 - 8.7-13.6 QD2 LEU 20 - HD3 LYS 26 far 0 97 0 - 9.1-13.6 QD2 LEU 20 - HD2 LYS 26 far 0 97 0 - 9.5-13.6 HG2 LYS 51 - HG12 ILE 22 far 0 99 0 - 9.6-13.6 QG2 ILE 38 - HG12 ILE 22 far 0 99 0 - 9.9-11.9 QG2 ILE 38 - HD3 LYS 84 far 0 98 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 567 from cnoeabs.peaks (8.14, 1.66, 28.82 ppm; 5.02 A): 2 out of 8 assignments used, quality = 1.00: * H HIS 23 + HG12 ILE 22 OK 100 100 100 100 4.2-5.1 6228=98, 6226/562=97...(11) H SER 24 + HG12 ILE 22 OK 57 63 95 95 5.4-6.6 4.6/6228=50, 7525/3.2=39...(9) H SER 24 - HD3 LYS 26 poor 18 59 30 - 5.6-8.6 H HIS 23 - HD3 LYS 26 far 10 98 10 - 6.1-9.3 H SER 24 - HD2 LYS 26 far 3 59 5 - 5.6-8.8 H HIS 23 - HD2 LYS 26 far 0 98 0 - 7.0-9.7 H VAL 53 - HD2 LYS 84 far 0 55 0 - 8.8-16.7 H VAL 53 - HD3 LYS 84 far 0 55 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 568 from cnoeabs.peaks (7.92, 1.01, 28.82 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.2-3.7 6214/1.8=91, 6212/2.9=77...(17) Violated in 0 structures by 0.00 A. Peak 569 from cnoeabs.peaks (3.61, 1.01, 28.82 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.5-3.0 537=100, 536/1.8=73...(23) HA LYS 21 - HG13 ILE 22 far 0 97 0 - 5.2-6.8 Violated in 0 structures by 0.00 A. Peak 570 from cnoeabs.peaks (1.73, 1.01, 28.82 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 571 from cnoeabs.peaks (0.39, 1.01, 28.82 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.0-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (1.66, 1.01, 28.82 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 22 + HG13 ILE 22 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 26 - HG13 ILE 22 far 0 99 0 - 8.1-11.6 HD2 LYS 26 - HG13 ILE 22 far 0 99 0 - 8.3-11.1 HB2 LYS 26 - HG13 ILE 22 far 0 63 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 573 from cnoeabs.peaks (1.01, 1.01, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HG13 ILE 22 OK 100 100 - 100 Peak 574 from cnoeabs.peaks (0.76, 1.01, 28.82 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 17 - HG13 ILE 22 far 0 78 0 - 7.6-9.7 QD2 LEU 20 - HG13 ILE 22 far 0 99 0 - 8.3-9.8 HG3 LYS 51 - HG13 ILE 22 far 0 100 0 - 8.9-13.9 HG2 LYS 51 - HG13 ILE 22 far 0 99 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 575 from cnoeabs.peaks (8.14, 1.01, 28.82 ppm; 5.82 A): 2 out of 2 assignments used, quality = 1.00: * H HIS 23 + HG13 ILE 22 OK 100 100 100 100 4.3-5.2 6226/2.9=99, 3.6/537=96...(13) H SER 24 + HG13 ILE 22 OK 61 63 100 98 5.5-6.5 7525/3.2=50, 6241/568=38...(12) Violated in 0 structures by 0.00 A. Peak 576 from cnoeabs.peaks (7.92, 0.76, 12.94 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.2-3.2 6216=100, 6214/2.1=85...(22) H LYS 51 - QD1 ILE 22 far 0 90 0 - 7.9-9.3 H THR 55 - QD1 ILE 22 far 0 78 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 577 from cnoeabs.peaks (3.61, 0.76, 12.94 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 22 + QD1 ILE 22 OK 100 100 100 100 3.7-3.9 538=100, 537/2.1=84...(19) HA LYS 21 - QD1 ILE 22 far 5 97 5 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 578 from cnoeabs.peaks (1.73, 0.76, 12.94 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.3 3.2=99, 562/2.1=83...(22) Violated in 0 structures by 0.00 A. Peak 579 from cnoeabs.peaks (0.39, 0.76, 12.94 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.3-3.0 558=94, 2.1/578=51...(18) Violated in 1 structures by 0.01 A. Peak 580 from cnoeabs.peaks (1.66, 0.76, 12.94 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 51 - QD1 ILE 22 far 0 71 0 - 7.4-10.2 HD3 LYS 26 - QD1 ILE 22 far 0 99 0 - 7.8-10.7 HD2 LYS 26 - QD1 ILE 22 far 0 99 0 - 8.1-10.6 HB2 LYS 26 - QD1 ILE 22 far 0 63 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 581 from cnoeabs.peaks (1.01, 0.76, 12.94 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 19 + QD1 ILE 22 OK 90 97 100 93 3.4-3.9 3.2/7486=32, 3.1/7498=27...(23) QG1 VAL 50 - QD1 ILE 22 far 0 90 0 - 5.1-6.7 QD1 LEU 29 - QD1 ILE 22 far 0 97 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 582 from cnoeabs.peaks (0.76, 0.76, 12.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + QD1 ILE 22 OK 100 100 - 100 Peak 583 from cnoeabs.peaks (8.14, 0.76, 12.94 ppm; 4.71 A): 2 out of 4 assignments used, quality = 1.00: * H HIS 23 + QD1 ILE 22 OK 100 100 100 100 3.4-4.5 6226/578=82, 6227/579=81...(18) H SER 24 + QD1 ILE 22 OK 60 63 100 95 5.2-6.2 7525/3.0=36, 4.6/6230=35...(15) H ALA 15 - QD1 ILE 22 far 0 100 0 - 7.3-8.8 H ALA 39 - QD1 ILE 22 far 0 96 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 584 from cnoeabs.peaks (8.14, 4.49, 59.10 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * H HIS 23 + HA HIS 23 OK 100 100 100 100 2.8-2.9 3.0=100 H SER 24 + HA HIS 23 OK 63 63 100 100 3.2-3.4 3.6=100 H VAL 53 - HA HIS 23 far 0 57 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 585 from cnoeabs.peaks (4.49, 4.49, 59.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 23 + HA HIS 23 OK 100 100 - 100 Peak 586 from cnoeabs.peaks (3.31, 4.49, 59.10 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 23 + HA HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 HIS 23 + HA HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 587 from cnoeabs.peaks (3.31, 4.49, 59.10 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: HB2 HIS 23 + HA HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 * HB3 HIS 23 + HA HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 588 from cnoeabs.peaks (7.16, 4.49, 59.10 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: H ARG 25 + HA HIS 23 OK 99 100 100 99 3.8-4.1 6247/3.6=74, 6258=54...(11) * HD2 HIS 23 + HA HIS 23 OK 95 100 100 95 4.4-4.8 4.9=88, 6234/3.0=38...(4) HZ PHE 74 - HA HIS 23 far 15 98 15 - 5.6-7.1 QD PHE 74 - HA HIS 23 far 0 97 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 590 from cnoeabs.peaks (8.16, 4.49, 59.10 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * H SER 24 + HA HIS 23 OK 100 100 100 100 3.2-3.4 3.6=100 H HIS 23 + HA HIS 23 OK 63 63 100 100 2.8-2.9 3.0=100 H VAL 53 - HA HIS 23 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 593 from cnoeabs.peaks (2.05, 4.49, 59.10 ppm; 5.12 A): 2 out of 3 assignments used, quality = 0.83: HB3 ARG 25 + HA HIS 23 OK 67 90 100 75 4.7-5.5 6265/6258=40...(4) * HB3 LYS 26 + HA HIS 23 OK 47 100 70 67 4.6-7.7 4.0/6273=34, 715=12...(10) HB3 MET 27 - HA HIS 23 far 0 83 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 594 from cnoeabs.peaks (3.89, 3.31, 29.90 ppm; 5.19 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 20 + HB3 HIS 23 OK 98 100 100 98 2.6-5.0 6221/4.0=65, 6239/4.7=61...(7) * HA LEU 20 + HB2 HIS 23 OK 97 100 100 97 2.5-4.7 6221/4.0=65, 6239/4.7=61...(7) HA2 GLY 52 - HB2 HIS 23 far 0 90 0 - 6.9-9.6 HA2 GLY 52 - HB3 HIS 23 far 0 90 0 - 6.9-9.0 HA GLU 56 - HB2 HIS 23 far 0 97 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 595 from cnoeabs.peaks (8.14, 3.31, 29.90 ppm; 3.82 A): 4 out of 6 assignments used, quality = 1.00: H HIS 23 + HB3 HIS 23 OK 97 100 100 97 2.2-3.6 4.0=87, 6232/1.8=43...(12) * H HIS 23 + HB2 HIS 23 OK 97 100 100 97 2.2-3.6 4.0=87, 6232/1.8=43...(12) H SER 24 + HB3 HIS 23 OK 51 63 100 81 3.2-4.2 4.7=55, 6245/1.8=22...(11) H SER 24 + HB2 HIS 23 OK 51 63 100 81 3.1-4.2 4.7=55, 6245/1.8=22...(11) H VAL 53 - HB3 HIS 23 far 0 57 0 - 6.3-7.7 H VAL 53 - HB2 HIS 23 far 0 57 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 596 from cnoeabs.peaks (4.49, 3.31, 29.90 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 23 + HB2 HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 HA HIS 23 + HB3 HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 26 - HB2 HIS 23 far 0 87 0 - 8.4-9.7 HA LYS 26 - HB3 HIS 23 far 0 87 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 597 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 * HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Peak 598 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Reference assignment not found: HB3 HIS 23 - HB2 HIS 23 Peak 599 from cnoeabs.peaks (7.16, 3.31, 29.90 ppm; 4.35 A): 4 out of 8 assignments used, quality = 1.00: HD2 HIS 23 + HB3 HIS 23 OK 100 100 100 100 2.7-3.6 4.0=100 * HD2 HIS 23 + HB2 HIS 23 OK 100 100 100 100 2.7-3.8 4.0=100 H ARG 25 + HB3 HIS 23 OK 83 100 100 83 5.0-5.6 6247/4.7=50, 6257/4.0=37...(6) H ARG 25 + HB2 HIS 23 OK 83 100 100 83 5.0-5.7 6247/4.7=50, 6257/4.0=37...(6) HZ PHE 74 - HB3 HIS 23 lone 12 98 100 12 4.2-5.7 6252/4.7=6, 7415/7504=3 HZ PHE 74 - HB2 HIS 23 lone 11 98 100 12 3.7-5.8 6252/4.7=6, 7415/7504=2 QD PHE 74 - HB2 HIS 23 far 0 97 0 - 6.5-8.1 QD PHE 74 - HB3 HIS 23 far 0 97 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (8.16, 3.31, 29.90 ppm; 3.79 A): 4 out of 6 assignments used, quality = 1.00: H SER 24 + HB3 HIS 23 OK 85 100 100 85 3.2-4.2 4.7=54, 6245/1.8=35...(10) * H SER 24 + HB2 HIS 23 OK 85 100 100 85 3.1-4.2 4.7=54, 6245/1.8=35...(10) H HIS 23 + HB3 HIS 23 OK 59 63 100 95 2.2-3.6 4.0=85, 6232/1.8=26...(11) H HIS 23 + HB2 HIS 23 OK 59 63 100 95 2.2-3.6 4.0=85, 6232/1.8=26...(11) H VAL 53 - HB3 HIS 23 far 0 100 0 - 6.3-7.7 H VAL 53 - HB2 HIS 23 far 0 100 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 602 from cnoeabs.peaks (3.89, 3.31, 29.90 ppm; 5.19 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 20 + HB3 HIS 23 OK 98 100 100 98 2.6-5.0 6221/4.0=65, 6239/4.7=61...(7) HA LEU 20 + HB2 HIS 23 OK 97 100 100 97 2.5-4.7 6221/4.0=65, 6239/4.7=61...(7) HA2 GLY 52 - HB2 HIS 23 far 0 90 0 - 6.9-9.6 HA2 GLY 52 - HB3 HIS 23 far 0 90 0 - 6.9-9.0 HA GLU 56 - HB2 HIS 23 far 0 97 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 603 from cnoeabs.peaks (8.14, 3.31, 29.90 ppm; 3.82 A): 4 out of 6 assignments used, quality = 1.00: * H HIS 23 + HB3 HIS 23 OK 97 100 100 97 2.2-3.6 4.0=87, 6232/1.8=43...(12) H HIS 23 + HB2 HIS 23 OK 97 100 100 97 2.2-3.6 4.0=87, 6232/1.8=43...(12) H SER 24 + HB3 HIS 23 OK 51 63 100 81 3.2-4.2 4.7=55, 6245/1.8=22...(11) H SER 24 + HB2 HIS 23 OK 51 63 100 81 3.1-4.2 4.7=55, 6245/1.8=22...(11) H VAL 53 - HB3 HIS 23 far 0 57 0 - 6.3-7.7 H VAL 53 - HB2 HIS 23 far 0 57 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 604 from cnoeabs.peaks (4.49, 3.31, 29.90 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: HA HIS 23 + HB2 HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 * HA HIS 23 + HB3 HIS 23 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 26 - HB2 HIS 23 far 0 87 0 - 8.4-9.7 HA LYS 26 - HB3 HIS 23 far 0 87 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 605 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Reference assignment not found: HB2 HIS 23 - HB3 HIS 23 Peak 606 from cnoeabs.peaks (3.31, 3.31, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 23 + HB3 HIS 23 OK 100 100 - 100 HB2 HIS 23 + HB2 HIS 23 OK 100 100 - 100 Peak 607 from cnoeabs.peaks (7.16, 3.31, 29.90 ppm; 4.35 A): 4 out of 8 assignments used, quality = 1.00: * HD2 HIS 23 + HB3 HIS 23 OK 100 100 100 100 2.7-3.6 4.0=100 HD2 HIS 23 + HB2 HIS 23 OK 100 100 100 100 2.7-3.8 4.0=100 H ARG 25 + HB3 HIS 23 OK 83 100 100 83 5.0-5.6 6247/4.7=50, 6257/4.0=37...(6) H ARG 25 + HB2 HIS 23 OK 83 100 100 83 5.0-5.7 6247/4.7=50, 6257/4.0=37...(6) HZ PHE 74 - HB3 HIS 23 lone 12 98 100 12 4.2-5.7 6252/4.7=6, 7415/7504=3 HZ PHE 74 - HB2 HIS 23 lone 11 98 100 12 3.7-5.8 6252/4.7=6, 7415/7504=2 QD PHE 74 - HB2 HIS 23 far 0 97 0 - 6.5-8.1 QD PHE 74 - HB3 HIS 23 far 0 97 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 609 from cnoeabs.peaks (8.16, 3.31, 29.90 ppm; 3.79 A): 4 out of 6 assignments used, quality = 1.00: * H SER 24 + HB3 HIS 23 OK 85 100 100 85 3.2-4.2 4.7=54, 6245/1.8=35...(10) H SER 24 + HB2 HIS 23 OK 85 100 100 85 3.1-4.2 4.7=54, 6245/1.8=35...(10) H HIS 23 + HB3 HIS 23 OK 59 63 100 95 2.2-3.6 4.0=85, 6232/1.8=26...(11) H HIS 23 + HB2 HIS 23 OK 59 63 100 95 2.2-3.6 4.0=85, 6232/1.8=26...(11) H VAL 53 - HB3 HIS 23 far 0 100 0 - 6.3-7.7 H VAL 53 - HB2 HIS 23 far 0 100 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 610 from cnoeabs.peaks (8.16, 4.74, 59.10 ppm; 6.50 A): 2 out of 4 assignments used, quality = 1.00: * H SER 24 + HA SER 24 OK 100 100 100 100 2.9-2.9 3.0=100 H HIS 23 + HA SER 24 OK 41 63 100 65 5.0-5.3 6257/3.6=37, 622/3.0=29 H THR 30 - HA SER 24 far 0 93 0 - 8.2-9.1 H VAL 53 - HA SER 24 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 611 from cnoeabs.peaks (4.74, 4.74, 59.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 24 + HA SER 24 OK 100 100 - 100 Peak 613 from cnoeabs.peaks (4.06, 4.74, 59.10 ppm; 5.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 24 + HA SER 24 OK 100 100 100 100 2.5-3.0 3.0=100 HA ILE 33 - HA SER 24 far 0 60 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 614 from cnoeabs.peaks (7.16, 4.74, 59.10 ppm; 5.52 A): 3 out of 4 assignments used, quality = 1.00: * H ARG 25 + HA SER 24 OK 100 100 100 100 3.3-3.4 3.6=100 HZ PHE 74 + HA SER 24 OK 84 99 100 85 2.9-4.8 9005/3.0=40, 620/3.0=28...(9) QD PHE 74 + HA SER 24 OK 59 98 90 67 5.4-7.5 7565/8978=22...(7) HD2 HIS 23 - HA SER 24 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 615 from cnoeabs.peaks (3.62, 4.35, 64.32 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 21 + HB2 SER 24 OK 99 100 100 99 3.7-4.7 8975/2.8=83, 441/1.8=64...(10) HA ILE 22 - HB2 SER 24 far 0 97 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 616 from cnoeabs.peaks (8.16, 4.35, 64.32 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * H SER 24 + HB2 SER 24 OK 100 100 100 100 3.0-3.7 4.1=100 H HIS 23 - HB2 SER 24 far 6 63 10 - 5.1-6.3 H THR 30 - HB2 SER 24 far 0 93 0 - 6.5-7.6 H VAL 53 - HB2 SER 24 far 0 100 0 - 8.9-11.9 HE22 GLN 71 - HB2 SER 24 far 0 97 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 617 from cnoeabs.peaks (4.74, 4.35, 64.32 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 24 + HB2 SER 24 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 29 - HB2 SER 24 poor 15 97 25 61 4.7-6.2 3.9/7623=38, 3.9/7625=19...(7) Violated in 0 structures by 0.00 A. Peak 618 from cnoeabs.peaks (4.35, 4.35, 64.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 24 + HB2 SER 24 OK 100 100 - 100 Peak 619 from cnoeabs.peaks (4.06, 4.35, 64.32 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 24 + HB2 SER 24 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 33 - HB2 SER 24 far 0 60 0 - 7.7-10.7 HA THR 30 - HB2 SER 24 far 0 60 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 620 from cnoeabs.peaks (7.16, 4.35, 64.32 ppm; 4.51 A): 3 out of 4 assignments used, quality = 1.00: * H ARG 25 + HB2 SER 24 OK 100 100 100 100 4.0-4.6 4.3=100 HZ PHE 74 + HB2 SER 24 OK 77 99 100 78 2.0-4.2 626/1.8=30, 8763/7623=25...(9) QD PHE 74 + HB2 SER 24 OK 55 98 90 62 4.2-6.3 7565/7518=21...(8) HD2 HIS 23 - HB2 SER 24 far 0 100 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (3.62, 4.06, 64.32 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 21 + HB3 SER 24 OK 100 100 100 100 2.1-4.5 8975/2.8=90, 615/1.8=88...(8) HA ILE 22 + HB3 SER 24 OK 77 97 95 83 5.2-6.8 540/4.3=56, 6240/6251=38...(4) HA ILE 38 - HB3 SER 24 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (8.16, 4.06, 64.32 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * H SER 24 + HB3 SER 24 OK 100 100 100 100 2.4-3.7 6251=100, 6250/1.8=85...(12) H HIS 23 + HB3 SER 24 OK 41 63 90 72 4.3-6.2 4.6/6251=44, 6257/4.3=19...(7) H THR 30 - HB3 SER 24 far 0 93 0 - 6.4-8.4 H VAL 53 - HB3 SER 24 far 0 100 0 - 8.7-11.9 HE22 GLN 71 - HB3 SER 24 far 0 97 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 623 from cnoeabs.peaks (4.74, 4.06, 64.32 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 24 + HB3 SER 24 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 29 - HB3 SER 24 far 5 97 5 - 4.9-7.4 Violated in 0 structures by 0.00 A. Peak 624 from cnoeabs.peaks (4.35, 4.06, 64.32 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 24 + HB3 SER 24 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 27 - HB3 SER 24 far 0 60 0 - 6.4-8.3 HA ASP 18 - HB3 SER 24 far 0 97 0 - 7.5-9.7 HA VAL 69 - HB3 SER 24 far 0 83 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (4.06, 4.06, 64.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 24 + HB3 SER 24 OK 100 100 - 100 Peak 626 from cnoeabs.peaks (7.16, 4.06, 64.32 ppm; 4.15 A): 3 out of 4 assignments used, quality = 1.00: * H ARG 25 + HB3 SER 24 OK 99 100 100 99 3.1-4.2 4.3=89, 6247/6251=61...(9) HZ PHE 74 + HB3 SER 24 OK 73 99 100 74 2.0-4.4 9005=23, 620/1.8=22...(8) QD PHE 74 + HB3 SER 24 OK 37 98 60 62 4.6-6.8 3.8/9005=19, 620/1.8=16...(7) HD2 HIS 23 - HB3 SER 24 far 0 100 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 627 from cnoeabs.peaks (7.16, 4.18, 58.87 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 25 + HA ARG 25 OK 100 100 100 100 2.8-2.8 2.9=100 HZ PHE 74 - HA ARG 25 far 0 99 0 - 7.2-8.7 QD PHE 74 - HA ARG 25 far 0 98 0 - 8.7-10.3 HD2 HIS 23 - HA ARG 25 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 628 from cnoeabs.peaks (4.18, 4.18, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 25 + HA ARG 25 OK 100 100 - 100 Peak 629 from cnoeabs.peaks (1.92, 4.18, 58.87 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 25 + HA ARG 25 OK 100 100 100 100 2.3-2.9 3.0=100 HB ILE 33 - HA ARG 25 far 0 87 0 - 8.1-11.5 HB VAL 69 - HA ARG 25 far 0 78 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 630 from cnoeabs.peaks (2.03, 4.18, 58.87 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 25 + HA ARG 25 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 26 - HA ARG 25 far 0 90 0 - 5.8-6.6 HB3 MET 27 - HA ARG 25 far 0 100 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 631 from cnoeabs.peaks (1.80, 4.18, 58.87 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + HA ARG 25 OK 99 100 100 99 2.4-3.8 3.9=66, 6266/2.9=29...(29) HG3 ARG 25 + HA ARG 25 OK 99 100 100 99 2.4-3.8 3.9=66, 6267/2.9=29...(29) HB3 LYS 21 - HA ARG 25 far 0 99 0 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 632 from cnoeabs.peaks (1.80, 4.18, 58.87 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + HA ARG 25 OK 99 100 100 99 2.4-3.8 3.9=66, 6267/2.9=29...(29) HG2 ARG 25 + HA ARG 25 OK 99 100 100 99 2.4-3.8 3.9=66, 6266/2.9=29...(29) HB3 LYS 21 - HA ARG 25 far 0 100 0 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 633 from cnoeabs.peaks (3.22, 4.18, 58.87 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 25 + HA ARG 25 OK 100 100 100 100 2.0-5.0 4.8=67, 1.8/684=39...(26) HD3 ARG 25 + HA ARG 25 OK 100 100 100 100 2.3-5.1 4.8=67, 1.8/684=39...(26) Violated in 5 structures by 0.02 A. Peak 634 from cnoeabs.peaks (3.22, 4.18, 58.87 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + HA ARG 25 OK 100 100 100 100 2.0-5.0 4.8=67, 1.8/684=39...(26) * HD3 ARG 25 + HA ARG 25 OK 100 100 100 100 2.3-5.1 4.8=67, 1.8/684=39...(26) Violated in 5 structures by 0.02 A. Peak 635 from cnoeabs.peaks (8.06, 4.18, 58.87 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HA ARG 25 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 636 from cnoeabs.peaks (3.61, 1.92, 30.13 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 22 + HB2 ARG 25 OK 100 100 100 100 3.7-4.9 541=100, 542/1.8=93...(10) HA2 GLY 44 + HB2 PRO 43 OK 27 28 100 98 4.2-6.1 ~6565=65, ~1499=63...(8) HA LYS 21 - HB2 ARG 25 poor 18 97 25 76 6.1-7.3 6255/6264=39...(5) HA ILE 38 - HB2 PRO 43 far 0 49 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 637 from cnoeabs.peaks (7.16, 1.92, 30.13 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 25 + HB2 ARG 25 OK 100 100 100 100 3.2-3.6 6264=100, 6265/1.8=95...(15) HZ PHE 74 - HB2 ARG 25 far 0 99 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 638 from cnoeabs.peaks (4.18, 1.92, 30.13 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.3-2.9 3.0=100 HA PRO 43 + HB2 PRO 43 OK 48 48 100 100 2.3-2.7 2.3=100 HA SER 86 - HB2 PRO 43 far 0 31 0 - 5.2-21.1 Violated in 0 structures by 0.00 A. Peak 639 from cnoeabs.peaks (1.92, 1.92, 30.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 25 + HB2 ARG 25 OK 100 100 - 100 HB2 PRO 43 + HB2 PRO 43 OK 54 54 - 100 Peak 640 from cnoeabs.peaks (2.03, 1.92, 30.13 ppm; 2.62 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 43 + HB2 PRO 43 OK 28 28 100 100 2.3-3.0 2.3=100 HB3 GLU 40 - HB2 PRO 43 far 0 57 0 - 5.0-8.8 HB3 LYS 26 - HB2 ARG 25 far 0 90 0 - 5.3-6.9 HG LEU 41 - HB2 PRO 43 far 0 56 0 - 7.9-9.9 HB3 MET 27 - HB2 ARG 25 far 0 100 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 641 from cnoeabs.peaks (1.80, 1.92, 30.13 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 21 - HB2 ARG 25 far 0 99 0 - 5.7-7.4 HB2 LYS 84 - HB2 PRO 43 far 0 31 0 - 5.8-18.1 Violated in 0 structures by 0.00 A. Peak 642 from cnoeabs.peaks (1.80, 1.92, 30.13 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 21 - HB2 ARG 25 far 0 100 0 - 5.7-7.4 HB2 LYS 84 - HB2 PRO 43 far 0 36 0 - 5.8-18.1 Violated in 0 structures by 0.00 A. Peak 643 from cnoeabs.peaks (3.22, 1.92, 30.13 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.1-3.6 3.8=100 HD3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.2-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 644 from cnoeabs.peaks (3.22, 1.92, 30.13 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.1-3.6 3.8=100 * HD3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.2-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 645 from cnoeabs.peaks (8.06, 1.92, 30.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB2 ARG 25 OK 100 100 100 100 2.7-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 646 from cnoeabs.peaks (3.61, 2.03, 30.13 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 22 + HB3 ARG 25 OK 100 100 100 100 2.2-4.1 542=100, 541/1.8=90...(10) HA LYS 21 + HB3 ARG 25 OK 34 97 50 70 5.0-6.9 6255/6265=39...(5) Violated in 0 structures by 0.00 A. Peak 647 from cnoeabs.peaks (7.16, 2.03, 30.13 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.1-2.8 6265=100, 6264/1.8=86...(17) HZ PHE 74 - HB3 ARG 25 far 0 99 0 - 7.9-9.7 HD2 HIS 23 - HB3 ARG 25 far 0 100 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 648 from cnoeabs.peaks (4.18, 2.03, 30.13 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 649 from cnoeabs.peaks (1.92, 2.03, 30.13 ppm; 2.59 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 25 + HB3 ARG 25 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 650 from cnoeabs.peaks (2.03, 2.03, 30.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 25 + HB3 ARG 25 OK 100 100 - 100 Peak 651 from cnoeabs.peaks (1.80, 2.03, 30.13 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 21 - HB3 ARG 25 far 0 99 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 652 from cnoeabs.peaks (1.80, 2.03, 30.13 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 21 - HB3 ARG 25 far 0 100 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 653 from cnoeabs.peaks (3.22, 2.03, 30.13 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.2-3.9 3.8=100 HD3 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.5-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 654 from cnoeabs.peaks (3.22, 2.03, 30.13 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.2-3.9 3.8=100 * HD3 ARG 25 + HB3 ARG 25 OK 100 100 100 100 2.5-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 655 from cnoeabs.peaks (8.06, 2.03, 30.13 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB3 ARG 25 OK 100 100 100 100 2.1-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (7.16, 1.80, 26.99 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: * H ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.0-4.4 6265/2.9=78, 6264/2.9=74...(22) H ARG 25 + HG3 ARG 25 OK 100 100 100 100 1.9-3.9 6265/2.9=78, 6264/2.9=74...(22) HZ PHE 74 - HG3 ARG 25 far 0 98 0 - 7.0-10.6 HD2 HIS 23 - HG2 PRO 11 far 0 74 0 - 7.3-16.9 HD2 HIS 23 - HG3 ARG 25 far 0 100 0 - 7.4-10.8 HZ PHE 74 - HG2 ARG 25 far 0 99 0 - 7.5-10.9 HD2 HIS 23 - HG2 ARG 25 far 0 100 0 - 8.0-11.8 QD PHE 74 - HG2 ARG 25 far 0 98 0 - 9.2-12.6 QD PHE 74 - HG3 ARG 25 far 0 98 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 657 from cnoeabs.peaks (4.18, 1.80, 26.99 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.8 3.9=100 HA ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.4-3.8 3.9=100 HA PRO 43 - HG2 PRO 11 far 0 62 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 658 from cnoeabs.peaks (1.92, 1.80, 26.99 ppm; 2.85 A): 4 out of 9 assignments used, quality = 1.00: * HB2 ARG 25 + HG2 ARG 25 OK 98 100 100 98 2.3-3.0 2.9=91, 6264/4.8=19...(23) HB2 ARG 25 + HG3 ARG 25 OK 98 100 100 98 2.4-3.0 2.9=91, 6264/4.8=19...(23) HG3 PRO 11 + HG2 PRO 11 OK 39 39 100 100 1.8-1.8 1.8=100 HB3 PRO 11 + HG2 PRO 11 OK 37 37 100 100 2.3-3.0 2.3=100 QE MET 42 - HG2 PRO 11 far 0 68 0 - 6.1-14.0 QE MET 82 - HG2 PRO 11 far 0 73 0 - 8.3-19.4 HB ILE 33 - HG2 ARG 25 far 0 87 0 - 8.8-14.3 HB ILE 33 - HG3 ARG 25 far 0 86 0 - 9.9-14.1 HB VAL 69 - HG2 ARG 25 far 0 78 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 659 from cnoeabs.peaks (2.03, 1.80, 26.99 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 26 - HG3 ARG 25 far 13 90 15 - 3.8-8.1 HB3 LYS 26 - HG2 ARG 25 far 9 90 10 - 4.0-8.2 HB3 GLU 14 - HG2 PRO 11 far 4 37 10 - 2.7-11.9 HB3 MET 27 - HG3 ARG 25 far 0 100 0 - 7.8-10.0 HB3 MET 27 - HG2 ARG 25 far 0 100 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 58 58 - 100 Peak 661 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 62 62 - 100 Reference assignment not found: HG3 ARG 25 - HG2 ARG 25 Peak 662 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 5 assignments used, quality = 1.00: HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 36 - HG2 PRO 11 far 0 62 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 36 - HG2 PRO 11 far 0 62 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 664 from cnoeabs.peaks (8.06, 1.80, 26.99 ppm; 5.35 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 26 + HG2 ARG 25 OK 100 100 100 100 2.6-5.2 6270/4.8=69, 6280=50...(12) H LYS 26 + HG3 ARG 25 OK 100 100 100 100 2.4-5.2 6270/4.8=69, 6281=50...(14) H VAL 50 - HG2 PRO 11 poor 14 71 35 57 5.3-16.1 8172/7404=34...(6) H LEU 17 - HG2 PRO 11 poor 14 68 20 - 5.8-11.1 H GLU 14 - HG2 PRO 11 poor 9 43 20 - 4.1-10.2 H ASP 18 - HG2 PRO 11 far 7 65 10 - 5.8-11.4 H ASP 18 - HG2 ARG 25 far 0 95 0 - 9.6-13.7 H ASP 18 - HG3 ARG 25 far 0 94 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 665 from cnoeabs.peaks (7.16, 1.80, 26.99 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: * H ARG 25 + HG3 ARG 25 OK 100 100 100 100 1.9-3.9 6265/2.9=78, 6264/2.9=74...(22) H ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.0-4.4 6265/2.9=78, 6264/2.9=74...(22) HZ PHE 74 - HG3 ARG 25 far 0 99 0 - 7.0-10.6 HD2 HIS 23 - HG2 PRO 11 far 0 79 0 - 7.3-16.9 HD2 HIS 23 - HG3 ARG 25 far 0 100 0 - 7.4-10.8 HZ PHE 74 - HG2 ARG 25 far 0 98 0 - 7.5-10.9 HD2 HIS 23 - HG2 ARG 25 far 0 100 0 - 8.0-11.8 QD PHE 74 - HG2 ARG 25 far 0 98 0 - 9.2-12.6 QD PHE 74 - HG3 ARG 25 far 0 98 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 666 from cnoeabs.peaks (4.18, 1.80, 26.99 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.4-3.8 3.9=100 HA ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.8 3.9=100 HA PRO 43 - HG2 PRO 11 far 0 67 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 667 from cnoeabs.peaks (1.92, 1.80, 26.99 ppm; 2.85 A): 4 out of 9 assignments used, quality = 1.00: * HB2 ARG 25 + HG3 ARG 25 OK 98 100 100 98 2.4-3.0 2.9=91, 6264/4.8=19...(23) HB2 ARG 25 + HG2 ARG 25 OK 98 100 100 98 2.3-3.0 2.9=91, 6264/4.8=19...(23) HG3 PRO 11 + HG2 PRO 11 OK 43 43 100 100 1.8-1.8 1.8=100 HB3 PRO 11 + HG2 PRO 11 OK 41 41 100 100 2.3-3.0 2.3=100 QE MET 42 - HG2 PRO 11 far 0 73 0 - 6.1-14.0 QE MET 82 - HG2 PRO 11 far 0 79 0 - 8.3-19.4 HB ILE 33 - HG2 ARG 25 far 0 86 0 - 8.8-14.3 HB ILE 33 - HG3 ARG 25 far 0 87 0 - 9.9-14.1 HB VAL 69 - HG2 ARG 25 far 0 78 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 668 from cnoeabs.peaks (2.03, 1.80, 26.99 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 26 - HG3 ARG 25 far 14 90 15 - 3.8-8.1 HB3 LYS 26 - HG2 ARG 25 far 9 90 10 - 4.0-8.2 HB3 GLU 14 - HG2 PRO 11 far 4 41 10 - 2.7-11.9 HB3 MET 27 - HG3 ARG 25 far 0 100 0 - 7.8-10.0 HB3 MET 27 - HG2 ARG 25 far 0 100 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 669 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 62 62 - 100 Reference assignment not found: HG2 ARG 25 - HG3 ARG 25 Peak 670 from cnoeabs.peaks (1.80, 1.80, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + HG3 ARG 25 OK 100 100 - 100 HG2 ARG 25 + HG2 ARG 25 OK 100 100 - 100 HG2 PRO 11 + HG2 PRO 11 OK 67 67 - 100 Peak 671 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 5 assignments used, quality = 1.00: * HD2 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 36 - HG2 PRO 11 far 0 67 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 672 from cnoeabs.peaks (3.22, 1.80, 26.99 ppm; 3.23 A): 4 out of 5 assignments used, quality = 1.00: HD2 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 36 - HG2 PRO 11 far 0 67 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (8.06, 1.80, 26.99 ppm; 5.35 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 26 + HG3 ARG 25 OK 100 100 100 100 2.4-5.2 6270/4.8=69, 6281=50...(14) H LYS 26 + HG2 ARG 25 OK 99 100 100 100 2.6-5.2 6270/4.8=69, 6280=50...(12) H VAL 50 - HG2 PRO 11 poor 16 76 35 60 5.3-16.1 8172/7404=36...(6) H LEU 17 - HG2 PRO 11 poor 15 73 20 - 5.8-11.1 H GLU 14 - HG2 PRO 11 poor 9 47 20 - 4.1-10.2 H ASP 18 - HG2 PRO 11 far 7 70 10 - 5.8-11.4 H ASP 18 - HG2 ARG 25 far 0 94 0 - 9.6-13.7 H ASP 18 - HG3 ARG 25 far 0 95 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (7.16, 3.22, 43.40 ppm; 4.44 A): 2 out of 9 assignments used, quality = 1.00: * H ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.5-5.3 6265/3.8=75, 6264/3.8=72...(20) H ARG 25 + HD3 ARG 25 OK 100 100 100 100 3.6-4.8 6265/3.8=75, 6264/3.8=72...(20) HZ PHE 74 - HD2 ARG 25 far 0 99 0 - 7.3-11.4 QD TYR 60 - HD2 ARG 65 far 0 70 0 - 8.2-12.5 HZ PHE 74 - HD3 ARG 25 far 0 99 0 - 8.3-11.6 HD2 HIS 23 - HD3 ARG 25 far 0 100 0 - 8.4-11.9 HD2 HIS 23 - HD2 ARG 25 far 0 100 0 - 8.6-11.8 QD PHE 74 - HD2 ARG 25 far 0 98 0 - 9.3-13.1 QD PHE 74 - HD3 ARG 25 far 0 98 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 675 from cnoeabs.peaks (4.18, 3.22, 43.40 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.0-5.0 4.8=63, 3.0/676=37...(26) HA ARG 25 + HD3 ARG 25 OK 100 100 100 100 2.3-5.1 4.8=63, 3.0/676=37...(26) Violated in 10 structures by 0.05 A. Peak 676 from cnoeabs.peaks (1.92, 3.22, 43.40 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 25 + HD2 ARG 25 OK 98 100 100 98 2.1-3.6 3.8=66, 1.8/686=28...(24) HB2 ARG 25 + HD3 ARG 25 OK 98 100 100 98 2.2-3.8 3.8=66, 1.8/686=28...(24) HB VAL 67 - HD2 ARG 65 far 0 60 0 - 7.8-11.2 HB ILE 33 - HD3 ARG 25 far 0 87 0 - 9.3-15.1 QE MET 59 - HD2 ARG 65 far 0 67 0 - 9.5-13.2 HB VAL 69 - HD2 ARG 25 far 0 78 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (2.03, 3.22, 43.40 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 25 + HD2 ARG 25 OK 99 100 100 99 2.2-3.9 3.8=71, 1.8/685=36...(24) HB3 ARG 25 + HD3 ARG 25 OK 99 100 100 99 2.5-4.2 3.8=71, 1.8/685=36...(24) HB3 ARG 65 + HD2 ARG 65 OK 47 48 100 98 2.4-4.2 3.4=91, 3.0/2145=36...(9) HB3 LYS 26 - HD3 ARG 25 far 0 90 0 - 5.5-9.1 HB3 LYS 26 - HD2 ARG 25 far 0 90 0 - 6.7-9.2 HB3 MET 27 - HD2 ARG 25 far 0 100 0 - 7.8-11.0 HB3 MET 27 - HD3 ARG 25 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 678 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 9 assignments used, quality = 1.00: * HG2 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.4-3.0 3.0=84, 2.9/676=19...(14) HG2 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.3-3.0 3.0=84, 2.9/676=19...(14) HG3 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HG3 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HB3 LYS 21 - HD3 ARG 25 far 15 99 15 - 3.0-7.5 HB3 LYS 21 - HD2 ARG 25 far 5 99 5 - 3.9-7.4 HG2 ARG 63 - HD2 ARG 65 far 0 64 0 - 6.0-9.6 HB2 ARG 66 - HD2 ARG 65 far 0 73 0 - 6.5-9.8 QE MET 76 - HD2 ARG 65 far 0 70 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 679 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 9 assignments used, quality = 1.00: * HG3 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HG3 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HG2 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.4-3.0 3.0=84, 2.9/676=19...(14) HG2 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.3-3.0 3.0=84, 2.9/676=19...(14) HB3 LYS 21 - HD3 ARG 25 far 15 100 15 - 3.0-7.5 HB3 LYS 21 - HD2 ARG 25 far 5 100 5 - 3.9-7.4 HG2 ARG 63 - HD2 ARG 65 far 0 58 0 - 6.0-9.6 HB2 ARG 66 - HD2 ARG 65 far 0 76 0 - 6.5-9.8 QE MET 76 - HD2 ARG 65 far 0 74 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 680 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 * HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Peak 681 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Reference assignment not found: HD3 ARG 25 - HD2 ARG 25 Peak 682 from cnoeabs.peaks (8.06, 3.22, 43.40 ppm; 5.99 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 26 + HD2 ARG 25 OK 99 100 100 99 4.7-6.1 6270/6.2=63, 6279/3.8=48...(8) H LYS 26 + HD3 ARG 25 OK 99 100 100 99 4.4-6.4 6270/6.2=63, 6279/3.8=48...(8) H ASP 18 - HD3 ARG 25 far 0 95 0 - 9.5-12.8 H ASP 18 - HD2 ARG 25 far 0 95 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (7.16, 3.22, 43.40 ppm; 4.44 A): 2 out of 9 assignments used, quality = 1.00: H ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.5-5.3 6265/3.8=75, 6264/3.8=72...(20) * H ARG 25 + HD3 ARG 25 OK 100 100 100 100 3.6-4.8 6265/3.8=75, 6264/3.8=72...(20) HZ PHE 74 - HD2 ARG 25 far 0 99 0 - 7.3-11.4 QD TYR 60 - HD2 ARG 65 far 0 70 0 - 8.2-12.5 HZ PHE 74 - HD3 ARG 25 far 0 99 0 - 8.3-11.6 HD2 HIS 23 - HD3 ARG 25 far 0 100 0 - 8.4-11.9 HD2 HIS 23 - HD2 ARG 25 far 0 100 0 - 8.6-11.8 QD PHE 74 - HD2 ARG 25 far 0 98 0 - 9.3-13.1 QD PHE 74 - HD3 ARG 25 far 0 98 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (4.18, 3.22, 43.40 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.0-5.0 4.8=63, 3.0/676=37...(26) * HA ARG 25 + HD3 ARG 25 OK 100 100 100 100 2.3-5.1 4.8=63, 3.0/676=37...(26) Violated in 10 structures by 0.05 A. Peak 685 from cnoeabs.peaks (1.92, 3.22, 43.40 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 25 + HD2 ARG 25 OK 98 100 100 98 2.1-3.6 3.8=66, 1.8/686=28...(24) * HB2 ARG 25 + HD3 ARG 25 OK 98 100 100 98 2.2-3.8 3.8=66, 1.8/686=28...(24) HB VAL 67 - HD2 ARG 65 far 0 60 0 - 7.8-11.2 HB ILE 33 - HD3 ARG 25 far 0 87 0 - 9.3-15.1 QE MET 59 - HD2 ARG 65 far 0 67 0 - 9.5-13.2 HB VAL 69 - HD2 ARG 25 far 0 78 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.03, 3.22, 43.40 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: HB3 ARG 25 + HD2 ARG 25 OK 99 100 100 99 2.2-3.9 3.8=71, 1.8/685=36...(24) * HB3 ARG 25 + HD3 ARG 25 OK 99 100 100 99 2.5-4.2 3.8=71, 1.8/685=36...(24) HB3 ARG 65 + HD2 ARG 65 OK 47 48 100 98 2.4-4.2 3.4=91, 3.0/2145=36...(9) HB3 LYS 26 - HD3 ARG 25 far 0 90 0 - 5.5-9.1 HB3 LYS 26 - HD2 ARG 25 far 0 90 0 - 6.7-9.2 HB3 MET 27 - HD2 ARG 25 far 0 100 0 - 7.8-11.0 HB3 MET 27 - HD3 ARG 25 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 687 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 9 assignments used, quality = 1.00: HG2 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.4-3.0 3.0=84, 2.9/676=19...(14) * HG2 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.3-3.0 3.0=84, 2.9/676=19...(14) HG3 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HG3 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HB3 LYS 21 - HD3 ARG 25 far 15 99 15 - 3.0-7.5 HB3 LYS 21 - HD2 ARG 25 far 5 99 5 - 3.9-7.4 HG2 ARG 63 - HD2 ARG 65 far 0 64 0 - 6.0-9.6 HB2 ARG 66 - HD2 ARG 65 far 0 73 0 - 6.5-9.8 QE MET 76 - HD2 ARG 65 far 0 70 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 688 from cnoeabs.peaks (1.80, 3.22, 43.40 ppm; 2.82 A): 4 out of 9 assignments used, quality = 1.00: HG3 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) * HG3 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.2-3.0 3.0=84, 2.9/676=19...(15) HG2 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.4-3.0 3.0=84, 2.9/676=19...(14) HG2 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.3-3.0 3.0=84, 2.9/676=19...(14) HB3 LYS 21 - HD3 ARG 25 far 15 100 15 - 3.0-7.5 HB3 LYS 21 - HD2 ARG 25 far 5 100 5 - 3.9-7.4 HG2 ARG 63 - HD2 ARG 65 far 0 58 0 - 6.0-9.6 HB2 ARG 66 - HD2 ARG 65 far 0 76 0 - 6.5-9.8 QE MET 76 - HD2 ARG 65 far 0 74 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Reference assignment not found: HD2 ARG 25 - HD3 ARG 25 Peak 690 from cnoeabs.peaks (3.22, 3.22, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 25 + HD3 ARG 25 OK 100 100 - 100 HD2 ARG 25 + HD2 ARG 25 OK 100 100 - 100 HD2 ARG 65 + HD2 ARG 65 OK 81 81 - 100 Peak 691 from cnoeabs.peaks (8.06, 3.22, 43.40 ppm; 5.99 A): 2 out of 4 assignments used, quality = 1.00: H LYS 26 + HD2 ARG 25 OK 99 100 100 99 4.7-6.1 6270/6.2=63, 6279/3.8=48...(8) * H LYS 26 + HD3 ARG 25 OK 99 100 100 99 4.4-6.4 6270/6.2=63, 6279/3.8=48...(8) H ASP 18 - HD3 ARG 25 far 0 95 0 - 9.5-12.8 H ASP 18 - HD2 ARG 25 far 0 95 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 692 from cnoeabs.peaks (8.06, 4.47, 55.43 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HA LYS 26 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (4.47, 4.47, 55.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 26 + HA LYS 26 OK 100 100 - 100 Peak 694 from cnoeabs.peaks (1.69, 4.47, 55.43 ppm; 3.37 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 26 + HA LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HA LYS 26 OK 61 78 80 97 2.4-5.3 4.7=38, 3.0/696=27...(33) HD2 LYS 26 + HA LYS 26 OK 59 81 75 97 2.1-5.1 4.7=38, 3.0/696=27...(33) Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (2.05, 4.47, 55.43 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 26 + HA LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 25 + HA LYS 26 OK 30 90 60 56 4.0-5.6 6279/3.0=20...(12) HB3 MET 27 - HA LYS 26 far 0 83 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 696 from cnoeabs.peaks (1.41, 4.47, 55.43 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 26 + HA LYS 26 OK 98 100 100 98 2.6-3.9 4.0=61, 1.8/728=25...(27) * HG2 LYS 26 + HA LYS 26 OK 98 100 100 98 2.5-4.2 4.0=61, 1.8/728=25...(27) Violated in 1 structures by 0.00 A. Peak 697 from cnoeabs.peaks (1.41, 4.47, 55.43 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + HA LYS 26 OK 98 100 100 98 2.6-3.9 4.0=61, 1.8/728=25...(27) HG2 LYS 26 + HA LYS 26 OK 98 100 100 98 2.5-4.2 4.0=61, 1.8/728=25...(27) Violated in 1 structures by 0.00 A. Peak 698 from cnoeabs.peaks (1.67, 4.47, 55.43 ppm; 3.37 A): 3 out of 3 assignments used, quality = 0.99: HB2 LYS 26 + HA LYS 26 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HA LYS 26 OK 78 100 80 97 2.4-5.3 4.7=38, 3.0/696=27...(33) * HD2 LYS 26 + HA LYS 26 OK 73 100 75 97 2.1-5.1 4.7=38, 3.0/696=27...(33) Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (1.67, 4.47, 55.43 ppm; 3.67 A): 3 out of 3 assignments used, quality = 1.00: HD2 LYS 26 + HA LYS 26 OK 99 100 100 99 2.1-5.1 4.7=49, 3.0/696=31...(36) * HD3 LYS 26 + HA LYS 26 OK 89 100 90 99 2.4-5.3 4.7=49, 3.0/696=31...(36) HB2 LYS 26 + HA LYS 26 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 702 from cnoeabs.peaks (7.62, 4.47, 55.43 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H MET 27 + HA LYS 26 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 703 from cnoeabs.peaks (4.49, 1.69, 31.60 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.87: HA LYS 26 + HB2 LYS 26 OK 87 87 100 100 2.4-3.0 3.0=100 ! HA HIS 23 - HB2 LYS 26 poor 9 100 20 46 4.7-7.2 6273/704=19, 593/1.8=16...(9) Violated in 0 structures by 0.00 A. Peak 704 from cnoeabs.peaks (8.06, 1.69, 31.60 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.5-3.7 4.0=93, 6295/4.3=48...(16) Violated in 0 structures by 0.00 A. Peak 705 from cnoeabs.peaks (4.47, 1.69, 31.60 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 23 - HB2 LYS 26 far 9 89 10 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 706 from cnoeabs.peaks (1.69, 1.69, 31.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 26 + HB2 LYS 26 OK 100 100 - 100 HB2 MET 76 + HB2 MET 76 OK 25 25 - 100 Peak 707 from cnoeabs.peaks (2.05, 1.69, 31.60 ppm; 2.56 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 25 - HB2 LYS 26 far 0 90 0 - 4.9-7.1 HB2 GLU 72 - HB2 MET 76 far 0 47 0 - 5.4-6.7 HB3 MET 27 - HB2 LYS 26 far 0 83 0 - 5.5-6.8 HB2 LYS 80 - HB2 MET 76 far 0 47 0 - 6.0-7.5 HG3 GLU 56 - HB2 MET 76 far 0 44 0 - 7.4-10.1 HG LEU 41 - HB2 MET 76 far 0 44 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 708 from cnoeabs.peaks (1.41, 1.69, 31.60 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 61 - HB2 MET 76 far 0 41 0 - 5.6-7.6 HG2 LYS 80 - HB2 MET 76 far 0 44 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 709 from cnoeabs.peaks (1.41, 1.69, 31.60 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 61 - HB2 MET 76 far 0 41 0 - 5.6-7.6 HG2 LYS 80 - HB2 MET 76 far 0 44 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 710 from cnoeabs.peaks (1.67, 1.69, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: HB2 LYS 26 + HB2 LYS 26 OK 81 81 - 100 Reference assignment not found: HD2 LYS 26 - HB2 LYS 26 Peak 711 from cnoeabs.peaks (1.67, 1.69, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 LYS 26 + HB2 LYS 26 OK 78 78 - 100 Reference assignment not found: HD3 LYS 26 - HB2 LYS 26 Peak 714 from cnoeabs.peaks (7.62, 1.69, 31.60 ppm; 5.74 A): 1 out of 3 assignments used, quality = 1.00: * H MET 27 + HB2 LYS 26 OK 100 100 100 100 2.4-4.1 4.3=100 H MET 59 - HB2 MET 76 far 0 41 0 - 7.8-10.1 H MET 59 - HB2 LYS 26 far 0 95 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (4.49, 2.05, 31.60 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.87: HA LYS 26 + HB3 LYS 26 OK 87 87 100 100 2.3-3.0 3.0=100 ! HA HIS 23 - HB3 LYS 26 poor 12 100 25 47 4.6-7.7 6273/4.0=18, 593=15...(10) Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (8.06, 2.05, 31.60 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (4.47, 2.05, 31.60 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 23 - HB3 LYS 26 poor 9 89 25 42 4.6-7.7 6273/4.0=14, 593=11...(10) Violated in 0 structures by 0.00 A. Peak 718 from cnoeabs.peaks (1.69, 2.05, 31.60 ppm; 2.54 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 26 + HB3 LYS 26 OK 60 81 95 79 2.3-4.1 3.7=31, 1.8/763=14...(30) HD3 LYS 26 + HB3 LYS 26 OK 58 78 95 78 2.2-4.2 3.7=31, 1.8/763=14...(30) HG12 ILE 22 - HB3 LYS 26 far 0 63 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 719 from cnoeabs.peaks (2.05, 2.05, 31.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 Peak 720 from cnoeabs.peaks (1.41, 2.05, 31.60 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 721 from cnoeabs.peaks (1.41, 2.05, 31.60 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 722 from cnoeabs.peaks (1.67, 2.05, 31.60 ppm; 2.54 A): 3 out of 4 assignments used, quality = 0.99: HB2 LYS 26 + HB3 LYS 26 OK 81 81 100 100 1.8-1.8 1.8=100 * HD2 LYS 26 + HB3 LYS 26 OK 76 100 95 80 2.3-4.1 3.7=31, 1.8/763=14...(30) HD3 LYS 26 + HB3 LYS 26 OK 76 100 95 80 2.2-4.2 3.7=31, 1.8/763=14...(30) HG12 ILE 22 - HB3 LYS 26 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 723 from cnoeabs.peaks (1.67, 2.05, 31.60 ppm; 2.87 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 26 + HB3 LYS 26 OK 90 100 100 90 2.3-4.1 3.7=45, 1.8/763=20...(42) * HD3 LYS 26 + HB3 LYS 26 OK 90 100 100 90 2.2-4.2 3.7=45, 1.8/763=20...(42) HB2 LYS 26 + HB3 LYS 26 OK 78 78 100 100 1.8-1.8 1.8=100 HG12 ILE 22 - HB3 LYS 26 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 724 from cnoeabs.peaks (2.98, 2.05, 31.60 ppm; 6.06 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-5.4 5.0=100 HE3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-5.3 5.0=100 Violated in 0 structures by 0.00 A. Peak 725 from cnoeabs.peaks (2.98, 2.05, 31.60 ppm; 6.06 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-5.3 5.0=100 HE2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-5.4 5.0=100 Violated in 0 structures by 0.00 A. Peak 726 from cnoeabs.peaks (7.62, 2.05, 31.60 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: * H MET 27 + HB3 LYS 26 OK 100 100 100 100 2.3-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 727 from cnoeabs.peaks (8.06, 1.41, 24.73 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 26 + HG2 LYS 26 OK 100 100 100 100 1.9-4.1 4.7=85, 704/2.9=74...(27) H LYS 26 + HG3 LYS 26 OK 100 100 100 100 1.9-3.6 4.7=85, 704/2.9=74...(27) Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (4.47, 1.41, 24.73 ppm; 3.69 A): 3 out of 6 assignments used, quality = 1.00: HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.6-3.9 4.0=81, 696/1.8=41...(27) * HA LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.5-4.2 4.0=81, 696/1.8=41...(27) HA HIS 23 + HG3 LYS 26 OK 33 89 85 43 3.6-5.4 6273/4.7=13, 593/2.9=12...(9) HA HIS 23 - HG2 LYS 26 poor 15 89 40 43 3.7-6.8 6273/4.7=13, 593/2.9=12...(9) HA ALA 45 - HG3 LYS 84 far 0 31 0 - 7.7-12.8 HA ALA 45 - HG2 LYS 84 far 0 31 0 - 7.9-13.0 Violated in 0 structures by 0.00 A. Peak 729 from cnoeabs.peaks (1.69, 1.41, 24.73 ppm; 3.02 A): 11 out of 24 assignments used, quality = 1.00: HB2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 26 + HG3 LYS 26 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 81 81 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 78 78 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 78 78 100 100 2.5-3.0 3.0=100 HD3 LYS 80 + HG2 LYS 80 OK 72 72 100 100 2.6-2.8 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 23 23 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 23 23 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 22 22 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 22 22 100 100 2.5-3.0 3.0=100 HD2 LYS 84 - HG2 LYS 80 far 2 48 5 - 2.2-14.6 HD3 LYS 84 - HG2 LYS 80 far 2 46 5 - 2.2-14.2 HD3 LYS 80 - HG3 LYS 84 far 2 37 5 - 4.0-14.2 HD3 LYS 80 - HG2 LYS 84 far 0 37 0 - 4.6-14.7 QB ALA 77 - HG2 LYS 80 far 0 55 0 - 5.0-6.5 HB2 MET 42 - HG3 LYS 84 far 0 24 0 - 5.7-14.5 HB2 MET 42 - HG2 LYS 84 far 0 24 0 - 6.4-15.2 QB ALA 77 - HG3 LYS 84 far 0 28 0 - 7.4-12.6 HB2 MET 76 - HG2 LYS 80 far 0 43 0 - 8.0-9.5 HG12 ILE 22 - HG2 LYS 26 far 0 63 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 28 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 63 0 - 8.3-10.1 HB2 MET 42 - HG2 LYS 80 far 0 50 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 730 from cnoeabs.peaks (2.05, 1.41, 24.73 ppm; 3.43 A): 6 out of 20 assignments used, quality = 1.00: HB3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 80 + HG2 LYS 80 OK 77 77 100 100 2.7-3.0 3.0=100 HB3 ARG 25 + HG3 LYS 26 OK 60 90 95 70 3.0-4.9 4.4/6287=16, 1.8/7539=13...(17) HG3 GLU 56 + HG2 LYS 80 OK 49 73 80 83 2.8-6.8 8326/3.0=26, 2671/1.8=22...(16) HB3 ARG 25 + HG2 LYS 26 OK 45 90 70 72 3.0-6.5 4.4/6287=16, 1.8/7539=14...(16) HB3 MET 27 - HG3 LYS 26 far 8 83 10 - 4.9-8.2 HG2 PRO 43 - HG2 LYS 84 poor 7 35 20 - 2.7-16.5 HG2 PRO 43 - HG3 LYS 84 far 5 35 15 - 2.8-15.9 HB3 PRO 43 - HG3 LYS 84 far 2 22 10 - 4.6-17.8 HB2 LYS 80 - HG2 LYS 84 far 2 41 5 - 4.5-12.6 HB3 PRO 43 - HG2 LYS 84 far 1 22 5 - 3.4-18.8 HB2 LYS 80 - HG3 LYS 84 far 0 41 0 - 5.1-11.9 HG3 GLU 56 - HG3 LYS 84 far 0 38 0 - 5.2-16.1 HB3 MET 27 - HG2 LYS 26 far 0 83 0 - 6.3-8.4 HG3 GLU 56 - HG2 LYS 84 far 0 38 0 - 6.3-16.2 HG LEU 41 - HG3 LYS 84 far 0 38 0 - 6.5-17.9 HG LEU 41 - HG2 LYS 84 far 0 38 0 - 7.9-17.7 HB3 GLU 40 - HG3 LYS 84 far 0 37 0 - 9.6-20.6 HB3 GLU 40 - HG2 LYS 84 far 0 37 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 731 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 * HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 + HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 + HG2 LYS 84 OK 22 22 - 100 Peak 732 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 + HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 + HG2 LYS 84 OK 22 22 - 100 Reference assignment not found: HG3 LYS 26 - HG2 LYS 26 Peak 733 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.02 A): 10 out of 17 assignments used, quality = 1.00: HD2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 81 81 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 81 81 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.5-3.0 3.0=100 HD2 LYS 84 - HG2 LYS 80 far 4 77 5 - 2.2-14.6 HD3 LYS 84 - HG2 LYS 80 far 4 76 5 - 2.2-14.2 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 734 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.10 A): 10 out of 17 assignments used, quality = 1.00: * HD3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 78 78 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 78 78 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 41 41 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 41 41 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.5-3.0 3.0=100 HD2 LYS 84 - HG2 LYS 80 far 4 77 5 - 2.2-14.6 HD3 LYS 84 - HG2 LYS 80 far 4 77 5 - 2.2-14.2 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 735 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 10 assignments used, quality = 1.00: HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-4.2 3.8=100 * HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-4.1 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE2 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.1-4.1 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 39 39 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 39 39 100 100 2.1-4.1 3.6=100 HE3 LYS 84 - HG2 LYS 80 poor 19 74 25 - 2.9-14.5 HE2 LYS 84 - HG2 LYS 80 lone 0 76 30 2 4.1-15.3 Violated in 0 structures by 0.00 A. Peak 736 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 11 assignments used, quality = 1.00: * HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-4.1 3.8=100 HE2 LYS 84 + HG3 LYS 84 OK 38 38 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 38 38 100 100 2.1-4.1 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 36 36 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 36 36 100 100 2.1-4.1 3.6=100 HE3 LYS 84 - HG2 LYS 80 poor 17 70 25 - 2.9-14.5 HE2 LYS 84 - HG2 LYS 80 lone 0 73 30 2 4.1-15.3 HB2 TYR 60 - HG2 LYS 80 far 0 37 0 - 6.9-11.7 Violated in 0 structures by 0.00 A. Peak 738 from cnoeabs.peaks (8.06, 1.41, 24.73 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: H LYS 26 + HG2 LYS 26 OK 100 100 100 100 1.9-4.1 4.7=85, 704/2.9=74...(27) * H LYS 26 + HG3 LYS 26 OK 100 100 100 100 1.9-3.6 4.7=85, 704/2.9=74...(27) Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (4.47, 1.41, 24.73 ppm; 3.69 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.6-3.9 4.0=81, 696/1.8=41...(27) HA LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.5-4.2 4.0=81, 696/1.8=41...(27) HA HIS 23 + HG3 LYS 26 OK 33 89 85 43 3.6-5.4 6273/4.7=13, 593/2.9=12...(9) HA HIS 23 - HG2 LYS 26 poor 15 89 40 43 3.7-6.8 6273/4.7=13, 593/2.9=12...(9) HA ALA 45 - HG3 LYS 84 far 0 31 0 - 7.7-12.8 HA ALA 45 - HG2 LYS 84 far 0 31 0 - 7.9-13.0 Violated in 0 structures by 0.00 A. Peak 740 from cnoeabs.peaks (1.69, 1.41, 24.73 ppm; 3.02 A): 11 out of 24 assignments used, quality = 1.00: * HB2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 26 + HG3 LYS 26 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 81 81 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 78 78 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 78 78 100 100 2.5-3.0 3.0=100 HD3 LYS 80 + HG2 LYS 80 OK 72 72 100 100 2.6-2.8 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 23 23 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 23 23 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 22 22 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 22 22 100 100 2.5-3.0 3.0=100 HD2 LYS 84 - HG2 LYS 80 far 2 48 5 - 2.2-14.6 HD3 LYS 84 - HG2 LYS 80 far 2 46 5 - 2.2-14.2 HD3 LYS 80 - HG3 LYS 84 far 2 37 5 - 4.0-14.2 HD3 LYS 80 - HG2 LYS 84 far 0 37 0 - 4.6-14.7 QB ALA 77 - HG2 LYS 80 far 0 55 0 - 5.0-6.5 HB2 MET 42 - HG3 LYS 84 far 0 24 0 - 5.7-14.5 HB2 MET 42 - HG2 LYS 84 far 0 24 0 - 6.4-15.2 QB ALA 77 - HG3 LYS 84 far 0 28 0 - 7.4-12.6 HB2 MET 76 - HG2 LYS 80 far 0 43 0 - 8.0-9.5 HG12 ILE 22 - HG2 LYS 26 far 0 63 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 28 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 63 0 - 8.3-10.1 HB2 MET 42 - HG2 LYS 80 far 0 50 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 741 from cnoeabs.peaks (2.05, 1.41, 24.73 ppm; 3.43 A): 6 out of 20 assignments used, quality = 1.00: * HB3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 80 + HG2 LYS 80 OK 77 77 100 100 2.7-3.0 3.0=100 HB3 ARG 25 + HG3 LYS 26 OK 60 90 95 70 3.0-4.9 4.4/6287=16, 1.8/7539=13...(17) HG3 GLU 56 + HG2 LYS 80 OK 49 73 80 83 2.8-6.8 8326/3.0=26, 2671/1.8=22...(16) HB3 ARG 25 + HG2 LYS 26 OK 45 90 70 72 3.0-6.5 4.4/6287=16, 1.8/7539=14...(16) HB3 MET 27 - HG3 LYS 26 far 8 83 10 - 4.9-8.2 HG2 PRO 43 - HG2 LYS 84 poor 7 35 20 - 2.7-16.5 HG2 PRO 43 - HG3 LYS 84 far 5 35 15 - 2.8-15.9 HB3 PRO 43 - HG3 LYS 84 far 2 22 10 - 4.6-17.8 HB2 LYS 80 - HG2 LYS 84 far 2 41 5 - 4.5-12.6 HB3 PRO 43 - HG2 LYS 84 far 1 22 5 - 3.4-18.8 HB2 LYS 80 - HG3 LYS 84 far 0 41 0 - 5.1-11.9 HG3 GLU 56 - HG3 LYS 84 far 0 38 0 - 5.2-16.1 HB3 MET 27 - HG2 LYS 26 far 0 83 0 - 6.3-8.4 HG3 GLU 56 - HG2 LYS 84 far 0 38 0 - 6.3-16.2 HG LEU 41 - HG3 LYS 84 far 0 38 0 - 6.5-17.9 HG LEU 41 - HG2 LYS 84 far 0 38 0 - 7.9-17.7 HB3 GLU 40 - HG3 LYS 84 far 0 37 0 - 9.6-20.6 HB3 GLU 40 - HG2 LYS 84 far 0 37 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 742 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 + HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 + HG2 LYS 84 OK 22 22 - 100 Reference assignment not found: HG2 LYS 26 - HG3 LYS 26 Peak 743 from cnoeabs.peaks (1.41, 1.41, 24.73 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 HG2 LYS 80 + HG2 LYS 80 OK 73 73 - 100 HG3 LYS 84 + HG3 LYS 84 OK 22 22 - 100 HG2 LYS 84 + HG2 LYS 84 OK 22 22 - 100 Peak 744 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.02 A): 10 out of 17 assignments used, quality = 1.00: * HD2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 81 81 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 81 81 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.5-3.0 3.0=100 HD2 LYS 84 - HG2 LYS 80 far 4 77 5 - 2.2-14.6 HD3 LYS 84 - HG2 LYS 80 far 4 76 5 - 2.2-14.2 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 745 from cnoeabs.peaks (1.67, 1.41, 24.73 ppm; 3.10 A): 10 out of 17 assignments used, quality = 1.00: HD3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 78 78 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 78 78 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 41 41 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 41 41 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.5-3.0 3.0=100 HD2 LYS 84 - HG2 LYS 80 far 4 77 5 - 2.2-14.6 HD3 LYS 84 - HG2 LYS 80 far 4 77 5 - 2.2-14.2 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 746 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-4.1 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE2 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.1-4.1 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 39 39 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 39 39 100 100 2.1-4.1 3.6=100 HE3 LYS 84 - HG2 LYS 80 poor 19 74 25 - 2.9-14.5 HE2 LYS 84 - HG2 LYS 80 lone 0 76 30 2 4.1-15.3 Violated in 0 structures by 0.00 A. Peak 747 from cnoeabs.peaks (2.98, 1.41, 24.73 ppm; 4.57 A): 8 out of 11 assignments used, quality = 1.00: HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 * HE3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.1-4.2 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.3-4.1 3.8=100 HE2 LYS 84 + HG3 LYS 84 OK 38 38 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 38 38 100 100 2.1-4.1 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 36 36 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 36 36 100 100 2.1-4.1 3.6=100 HE3 LYS 84 - HG2 LYS 80 poor 17 70 25 - 2.9-14.5 HE2 LYS 84 - HG2 LYS 80 lone 0 73 30 2 4.1-15.3 HB2 TYR 60 - HG2 LYS 80 far 0 37 0 - 6.9-11.7 Violated in 0 structures by 0.00 A. Peak 749 from cnoeabs.peaks (8.06, 1.67, 28.90 ppm; 5.98 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 26 + HD2 LYS 26 OK 100 100 100 100 3.5-5.0 6.0=98, 704/3.7=91...(24) H LYS 26 + HD3 LYS 26 OK 100 100 100 100 3.3-5.2 6.0=98, 704/3.7=91...(24) H ASP 18 + HG12 ILE 22 OK 57 90 95 66 6.0-8.2 8173/2.1=30, 3.0/2900=28...(5) H LYS 26 - HG12 ILE 22 far 0 98 0 - 7.9-8.5 H LEU 17 - HG12 ILE 22 far 0 93 0 - 8.4-10.6 H VAL 50 - HD2 LYS 84 far 0 98 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (4.47, 1.67, 28.90 ppm; 4.24 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.1-5.1 4.7=76, 697/3.0=39...(37) HA LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-5.3 4.7=76, 697/3.0=39...(36) HA HIS 23 + HD2 LYS 26 OK 21 89 50 48 4.3-7.4 593/3.7=15, 6273/6.0=12...(9) HA HIS 23 - HD3 LYS 26 poor 19 89 45 48 3.5-7.3 593/3.7=15, 6273/6.0=12...(9) HA HIS 23 - HG12 ILE 22 far 0 84 0 - 6.4-6.6 HA ALA 45 - HD2 LYS 84 far 0 86 0 - 8.1-13.5 HA ALA 45 - HD3 LYS 84 far 0 86 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 751 from cnoeabs.peaks (1.69, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 26 + HD2 LYS 26 OK 81 81 - 100 HD3 LYS 26 + HD3 LYS 26 OK 78 78 - 100 HD2 LYS 84 + HD2 LYS 84 OK 70 70 - 100 HD3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 HG12 ILE 22 + HG12 ILE 22 OK 59 59 - 100 Reference assignment not found: HB2 LYS 26 - HD2 LYS 26 Peak 752 from cnoeabs.peaks (2.05, 1.67, 28.90 ppm; 3.65 A): 2 out of 19 assignments used, quality = 1.00: * HB3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.3-4.1 3.7=93, 723/1.8=32...(42) HB3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-4.2 3.7=93, 723/1.8=32...(42) HB3 ARG 25 - HG12 ILE 22 poor 17 86 20 - 4.6-6.8 HB3 ARG 25 - HD2 LYS 26 poor 14 90 30 53 3.9-7.6 4.4/6289=14, ~7539=12...(12) HG2 PRO 43 - HD3 LYS 84 far 14 93 15 - 3.2-17.4 HB3 ARG 25 - HD3 LYS 26 poor 12 90 25 54 3.3-6.8 4.4/6289=13, ~7539=12...(12) HB2 LYS 80 - HD3 LYS 84 far 5 100 5 - 3.8-13.6 HB2 LYS 80 - HD2 LYS 84 far 5 100 5 - 4.7-13.4 HB3 MET 27 - HD2 LYS 26 far 4 83 5 - 4.0-9.2 HB3 MET 27 - HD3 LYS 26 far 4 83 5 - 4.9-9.7 HB3 PRO 43 - HD2 LYS 84 far 3 67 5 - 4.9-19.5 HB3 PRO 43 - HD3 LYS 84 far 3 67 5 - 4.5-19.6 HG2 PRO 43 - HD2 LYS 84 lone 0 94 35 1 2.8-17.4 HG3 GLU 56 - HD3 LYS 84 far 0 97 0 - 5.3-16.7 HG3 GLU 56 - HD2 LYS 84 far 0 98 0 - 6.4-17.7 HG LEU 41 - HD2 LYS 84 far 0 98 0 - 6.9-18.3 HG LEU 41 - HD3 LYS 84 far 0 97 0 - 8.2-18.5 HB3 LYS 26 - HG12 ILE 22 far 0 98 0 - 9.6-11.7 HB3 GLU 40 - HD2 LYS 84 far 0 96 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 16 assignments used, quality = 1.00: HG3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 67 67 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.5-3.0 3.0=100 HG2 LYS 80 - HD3 LYS 84 far 10 97 10 - 2.2-14.2 HG2 LYS 80 - HD2 LYS 84 far 5 98 5 - 2.2-14.6 HG LEU 35 - HG12 ILE 22 far 0 90 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.7 QB ALA 48 - HD2 LYS 84 far 0 67 0 - 8.2-16.3 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.3-10.1 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 8.5-15.5 QB ALA 61 - HD2 LYS 26 far 0 95 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 754 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 16 assignments used, quality = 1.00: * HG3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 67 67 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.5-3.0 3.0=100 HG2 LYS 80 - HD3 LYS 84 far 10 97 10 - 2.2-14.2 HG2 LYS 80 - HD2 LYS 84 far 5 98 5 - 2.2-14.6 HG LEU 35 - HG12 ILE 22 far 0 90 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.7 QB ALA 48 - HD2 LYS 84 far 0 67 0 - 8.2-16.3 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.3-10.1 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 8.5-15.5 QB ALA 61 - HD2 LYS 26 far 0 95 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 755 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 96 96 - 100 Peak 756 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 97 97 - 100 Reference assignment not found: HD3 LYS 26 - HD2 LYS 26 Peak 757 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 99 99 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 98 98 100 100 2.3-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 97 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 758 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 98 98 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 98 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (8.06, 1.67, 28.90 ppm; 5.98 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 26 + HD3 LYS 26 OK 100 100 100 100 3.3-5.2 6.0=98, 704/3.7=91...(24) H LYS 26 + HD2 LYS 26 OK 100 100 100 100 3.5-5.0 6.0=98, 704/3.7=91...(24) H ASP 18 + HG12 ILE 22 OK 57 91 95 66 6.0-8.2 8173/2.1=30, 3.0/2900=28...(5) H LYS 26 - HG12 ILE 22 far 0 98 0 - 7.9-8.5 H LEU 17 - HG12 ILE 22 far 0 93 0 - 8.4-10.6 H VAL 50 - HD2 LYS 84 far 0 98 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (4.47, 1.67, 28.90 ppm; 4.24 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-5.3 4.7=76, 697/3.0=39...(36) HA LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.1-5.1 4.7=76, 697/3.0=39...(37) HA HIS 23 + HD2 LYS 26 OK 21 89 50 48 4.3-7.4 593/3.7=15, 6273/6.0=12...(9) HA HIS 23 - HD3 LYS 26 poor 19 89 45 48 3.5-7.3 593/3.7=15, 6273/6.0=12...(9) HA HIS 23 - HG12 ILE 22 far 0 85 0 - 6.4-6.6 HA ALA 45 - HD2 LYS 84 far 0 86 0 - 8.1-13.5 HA ALA 45 - HD3 LYS 84 far 0 86 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 762 from cnoeabs.peaks (1.69, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 26 + HD2 LYS 26 OK 81 81 - 100 HD3 LYS 26 + HD3 LYS 26 OK 78 78 - 100 HD2 LYS 84 + HD2 LYS 84 OK 70 70 - 100 HD3 LYS 84 + HD3 LYS 84 OK 67 67 - 100 HG12 ILE 22 + HG12 ILE 22 OK 59 59 - 100 Reference assignment not found: HB2 LYS 26 - HD3 LYS 26 Peak 763 from cnoeabs.peaks (2.05, 1.67, 28.90 ppm; 3.65 A): 2 out of 19 assignments used, quality = 1.00: HB3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.3-4.1 3.7=93, 723/1.8=32...(42) * HB3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-4.2 3.7=93, 723/1.8=32...(42) HB3 ARG 25 - HG12 ILE 22 poor 17 87 20 - 4.6-6.8 HB3 ARG 25 - HD2 LYS 26 poor 14 90 30 53 3.9-7.6 4.4/6289=14, ~7539=12...(12) HG2 PRO 43 - HD3 LYS 84 far 14 94 15 - 3.2-17.4 HB3 ARG 25 - HD3 LYS 26 poor 12 90 25 54 3.3-6.8 4.4/6289=13, ~7539=12...(12) HB2 LYS 80 - HD3 LYS 84 far 5 100 5 - 3.8-13.6 HB2 LYS 80 - HD2 LYS 84 far 5 100 5 - 4.7-13.4 HB3 MET 27 - HD2 LYS 26 far 4 83 5 - 4.0-9.2 HB3 MET 27 - HD3 LYS 26 far 4 83 5 - 4.9-9.7 HB3 PRO 43 - HD2 LYS 84 far 3 68 5 - 4.9-19.5 HB3 PRO 43 - HD3 LYS 84 far 3 67 5 - 4.5-19.6 HG2 PRO 43 - HD2 LYS 84 lone 0 94 35 1 2.8-17.4 HG3 GLU 56 - HD3 LYS 84 far 0 98 0 - 5.3-16.7 HG3 GLU 56 - HD2 LYS 84 far 0 98 0 - 6.4-17.7 HG LEU 41 - HD2 LYS 84 far 0 98 0 - 6.9-18.3 HG LEU 41 - HD3 LYS 84 far 0 98 0 - 8.2-18.5 HB3 LYS 26 - HG12 ILE 22 far 0 98 0 - 9.6-11.7 HB3 GLU 40 - HD2 LYS 84 far 0 96 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 764 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 16 assignments used, quality = 1.00: * HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 68 68 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 68 68 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.5-3.0 3.0=100 HG2 LYS 80 - HD3 LYS 84 far 10 98 10 - 2.2-14.2 HG2 LYS 80 - HD2 LYS 84 far 5 98 5 - 2.2-14.6 HG LEU 35 - HG12 ILE 22 far 0 91 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.7 QB ALA 48 - HD2 LYS 84 far 0 68 0 - 8.2-16.3 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.3-10.1 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 8.5-15.5 QB ALA 61 - HD2 LYS 26 far 0 94 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 765 from cnoeabs.peaks (1.41, 1.67, 28.90 ppm; 3.16 A): 8 out of 16 assignments used, quality = 1.00: HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 68 68 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 68 68 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 67 67 100 100 2.5-3.0 3.0=100 HG2 LYS 80 - HD3 LYS 84 far 10 98 10 - 2.2-14.2 HG2 LYS 80 - HD2 LYS 84 far 5 98 5 - 2.2-14.6 HG LEU 35 - HG12 ILE 22 far 0 91 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.7 QB ALA 48 - HD2 LYS 84 far 0 68 0 - 8.2-16.3 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.3-10.1 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 8.5-15.5 QB ALA 61 - HD2 LYS 26 far 0 94 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 97 97 - 100 Reference assignment not found: HD2 LYS 26 - HD3 LYS 26 Peak 767 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG12 ILE 22 + HG12 ILE 22 OK 97 97 - 100 Peak 768 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 99 99 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 98 98 100 100 2.3-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 98 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 769 from cnoeabs.peaks (2.98, 1.67, 28.90 ppm; 3.06 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 98 98 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 98 98 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 98 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 772 from cnoeabs.peaks (4.47, 2.98, 41.80 ppm; 5.90 A): 4 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.8-6.1 5.9=98, 697/3.8=48...(30) HA LYS 26 + HE3 LYS 26 OK 100 100 100 100 4.3-6.3 5.9=98, 697/3.8=48...(30) HA HIS 23 + HE3 LYS 26 OK 48 88 90 61 4.3-8.3 593/5.0=23, 6273/7.0=20...(8) HA HIS 23 + HE2 LYS 26 OK 46 89 85 61 3.3-8.0 593/5.0=23, 6273/7.0=20...(8) HA ALA 45 - HE2 LYS 84 far 4 86 5 - 6.7-14.7 HA ALA 45 - HE3 LYS 84 far 0 83 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (1.69, 2.98, 41.80 ppm; 2.92 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 26 + HE2 LYS 26 OK 78 81 100 97 2.4-3.0 3.0=95, 3.7/774=8...(18) HD2 LYS 26 + HE3 LYS 26 OK 77 80 100 97 2.3-3.0 3.0=95, 3.7/774=8...(18) HD3 LYS 26 + HE2 LYS 26 OK 76 78 100 97 2.3-3.0 3.0=95, 3.7/774=8...(18) HD3 LYS 26 + HE3 LYS 26 OK 75 77 100 97 2.4-3.0 3.0=95, 3.7/774=8...(18) HD2 LYS 84 + HE2 LYS 84 OK 67 70 100 96 2.4-3.0 3.0=94, 2902/4.8=7...(18) HD2 LYS 84 + HE3 LYS 84 OK 65 68 100 96 2.3-3.0 3.0=94, 2902/4.8=7...(18) * HB2 LYS 26 + HE2 LYS 26 OK 65 100 80 81 2.3-4.9 5.0=19, 1.8/774=9...(32) HB2 LYS 26 + HE3 LYS 26 OK 65 100 80 81 2.0-5.4 5.0=19, 1.8/774=9...(32) HD3 LYS 84 + HE2 LYS 84 OK 65 67 100 96 2.2-3.0 3.0=94, 2902/4.8=7...(18) HD3 LYS 84 + HE3 LYS 84 OK 63 65 100 96 2.4-3.0 3.0=94, 2902/4.8=7...(18) HD3 LYS 80 - HE3 LYS 84 far 0 95 0 - 4.6-16.2 HD3 LYS 80 - HE2 LYS 84 far 0 96 0 - 5.5-16.9 HB2 MET 42 - HE3 LYS 84 far 0 70 0 - 5.9-15.1 HB2 MET 42 - HE2 LYS 84 far 0 72 0 - 5.9-15.8 QB ALA 77 - HE3 LYS 84 far 0 77 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 62 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 63 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 79 0 - 8.5-14.5 QB ALA 77 - HE2 LYS 26 far 0 81 0 - 9.7-15.9 QB ALA 77 - HE3 LYS 26 far 0 80 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 774 from cnoeabs.peaks (2.05, 2.98, 41.80 ppm; 4.84 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.2-5.4 5.0=88, 763/3.0=38...(38) HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-5.3 5.0=88, 763/3.0=38...(38) HB3 ARG 25 - HE3 LYS 26 poor 18 90 40 51 4.5-8.2 6279/7.0=15, 695/5.9=11...(10) HB3 ARG 25 - HE2 LYS 26 poor 16 90 35 50 4.9-8.0 6279/7.0=15, 695/5.9=11...(10) HB2 LYS 80 - HE2 LYS 84 far 15 100 15 - 5.8-14.7 HB3 PRO 43 - HE3 LYS 84 poor 13 65 20 - 3.7-20.1 HB3 MET 27 - HE2 LYS 26 far 12 83 15 - 5.7-10.8 HB3 MET 27 - HE3 LYS 26 far 12 82 15 - 5.4-10.6 HB3 PRO 43 - HE2 LYS 84 far 10 67 15 - 4.2-20.3 HG3 GLU 56 - HE2 LYS 84 far 5 97 5 - 6.3-18.5 HG2 PRO 43 - HE3 LYS 84 lone 1 91 35 2 3.1-18.1 HB2 LYS 80 - HE3 LYS 84 lone 0 99 25 2 5.2-14.0 HG2 PRO 43 - HE2 LYS 84 lone 0 93 30 2 3.8-18.3 HG3 GLU 56 - HE3 LYS 84 lone 0 96 25 2 5.1-17.7 HG LEU 41 - HE3 LYS 84 far 0 96 0 - 8.9-19.9 HG LEU 41 - HE2 LYS 84 far 0 97 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 775 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 14 assignments used, quality = 1.00: HG3 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.2-4.2 3.8=67, 2.9/774=13...(28) * HG2 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.3-4.1 3.8=67, 2.9/774=13...(28) HG3 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/774=13...(28) HG2 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/774=13...(28) HG3 LYS 84 + HE2 LYS 84 OK 64 67 100 95 2.1-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE2 LYS 84 OK 64 67 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE3 LYS 84 OK 62 65 100 95 2.0-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG3 LYS 84 + HE3 LYS 84 OK 62 65 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 80 - HE2 LYS 84 poor 19 97 20 - 4.1-15.3 HG2 LYS 80 - HE3 LYS 84 lone 0 96 25 1 2.9-14.5 QB ALA 48 - HE2 LYS 84 far 0 67 0 - 7.7-16.3 QB ALA 48 - HE3 LYS 84 far 0 65 0 - 8.7-15.2 QB ALA 61 - HE2 LYS 26 far 0 95 0 - 9.3-15.1 QB ALA 61 - HE3 LYS 26 far 0 94 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 776 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 14 assignments used, quality = 1.00: * HG3 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.2-4.2 3.8=67, 2.9/774=13...(28) HG2 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.3-4.1 3.8=67, 2.9/774=13...(28) HG3 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/774=13...(28) HG2 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/774=13...(28) HG3 LYS 84 + HE2 LYS 84 OK 64 67 100 95 2.1-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE2 LYS 84 OK 64 67 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE3 LYS 84 OK 62 65 100 95 2.0-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG3 LYS 84 + HE3 LYS 84 OK 62 65 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 80 - HE2 LYS 84 poor 19 97 20 - 4.1-15.3 HG2 LYS 80 - HE3 LYS 84 lone 0 96 25 1 2.9-14.5 QB ALA 48 - HE2 LYS 84 far 0 67 0 - 7.7-16.3 QB ALA 48 - HE3 LYS 84 far 0 65 0 - 8.7-15.2 QB ALA 61 - HE2 LYS 26 far 0 95 0 - 9.3-15.1 QB ALA 61 - HE3 LYS 26 far 0 94 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.92 A): 10 out of 16 assignments used, quality = 1.00: * HD2 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/774=8...(18) HD3 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.3-3.0 3.0=95, 3.7/774=8...(18) HD2 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.3-3.0 3.0=95, 3.7/774=8...(18) HD3 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/774=8...(18) HD2 LYS 84 + HE2 LYS 84 OK 96 99 100 97 2.4-3.0 3.0=94, 2872/4.8=10...(19) HD3 LYS 84 + HE2 LYS 84 OK 96 99 100 97 2.2-3.0 3.0=94, 2872/4.8=10...(19) HD2 LYS 84 + HE3 LYS 84 OK 95 98 100 97 2.3-3.0 3.0=94, 2872/4.8=10...(19) HD3 LYS 84 + HE3 LYS 84 OK 95 98 100 97 2.4-3.0 3.0=94, 2872/4.8=10...(19) HB2 LYS 26 + HE2 LYS 26 OK 52 81 80 81 2.3-4.9 5.0=19, 1.8/774=9...(32) HB2 LYS 26 + HE3 LYS 26 OK 52 80 80 81 2.0-5.4 5.0=19, 1.8/774=9...(32) QB ALA 77 - HE3 LYS 84 far 0 99 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 8.5-14.5 QB ALA 77 - HE2 LYS 26 far 0 100 0 - 9.7-15.9 QB ALA 77 - HE3 LYS 26 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 778 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.90 A): 10 out of 16 assignments used, quality = 1.00: * HD3 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.3-3.0 3.0=93, 3.7/774=8...(18) HD2 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/774=8...(18) HD3 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/774=8...(18) HD2 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.3-3.0 3.0=93, 3.7/774=8...(18) HD2 LYS 84 + HE2 LYS 84 OK 96 99 100 96 2.4-3.0 3.0=92, 2872/4.8=10...(19) HD3 LYS 84 + HE2 LYS 84 OK 95 99 100 96 2.2-3.0 3.0=92, 2872/4.8=10...(19) HD2 LYS 84 + HE3 LYS 84 OK 95 98 100 96 2.3-3.0 3.0=92, 2872/4.8=10...(19) HD3 LYS 84 + HE3 LYS 84 OK 94 98 100 96 2.4-3.0 3.0=92, 2872/4.8=10...(19) HB2 LYS 26 + HE2 LYS 26 OK 50 78 80 81 2.3-4.9 5.0=19, 1.8/774=9...(32) HB2 LYS 26 + HE3 LYS 26 OK 50 77 80 81 2.0-5.4 5.0=19, 1.8/774=9...(32) QB ALA 77 - HE3 LYS 84 far 0 99 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 8.5-14.5 QB ALA 77 - HE2 LYS 26 far 0 100 0 - 9.7-15.9 QB ALA 77 - HE3 LYS 26 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 99 99 - 100 HE3 LYS 84 + HE3 LYS 84 OK 96 96 - 100 Peak 780 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 97 97 - 100 HE3 LYS 84 + HE3 LYS 84 OK 93 93 - 100 Reference assignment not found: HE3 LYS 26 - HE2 LYS 26 Peak 783 from cnoeabs.peaks (4.47, 2.98, 41.80 ppm; 5.90 A): 4 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HE3 LYS 26 OK 100 100 100 100 4.3-6.3 5.9=98, 697/3.8=48...(30) HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.8-6.1 5.9=98, 697/3.8=48...(30) HA HIS 23 + HE3 LYS 26 OK 49 89 90 61 4.3-8.3 593/5.0=23, 6273/7.0=20...(8) HA HIS 23 + HE2 LYS 26 OK 46 88 85 61 3.3-8.0 593/5.0=23, 6273/7.0=20...(8) HA ALA 45 - HE2 LYS 84 far 4 83 5 - 6.7-14.7 HA ALA 45 - HE3 LYS 84 far 0 79 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 784 from cnoeabs.peaks (1.69, 2.98, 41.80 ppm; 2.92 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 26 + HE3 LYS 26 OK 78 81 100 97 2.3-3.0 3.0=95, 3.7/785=8...(18) HD2 LYS 26 + HE2 LYS 26 OK 77 80 100 97 2.4-3.0 3.0=95, 3.7/785=8...(18) HD3 LYS 26 + HE3 LYS 26 OK 76 78 100 97 2.4-3.0 3.0=95, 3.7/785=8...(18) HD3 LYS 26 + HE2 LYS 26 OK 75 77 100 97 2.3-3.0 3.0=95, 3.7/785=8...(18) * HB2 LYS 26 + HE3 LYS 26 OK 65 100 80 81 2.0-5.4 5.0=19, 1.8/785=9...(32) HB2 LYS 26 + HE2 LYS 26 OK 65 100 80 81 2.3-4.9 5.0=19, 1.8/785=9...(32) HD2 LYS 84 + HE2 LYS 84 OK 64 67 100 96 2.4-3.0 3.0=94, 2902/4.8=7...(18) HD3 LYS 84 + HE2 LYS 84 OK 62 64 100 96 2.2-3.0 3.0=94, 2902/4.8=7...(18) HD2 LYS 84 + HE3 LYS 84 OK 61 63 100 96 2.3-3.0 3.0=94, 2902/4.8=7...(18) HD3 LYS 84 + HE3 LYS 84 OK 59 61 100 96 2.4-3.0 3.0=94, 2902/4.8=7...(18) HD3 LYS 80 - HE3 LYS 84 far 0 91 0 - 4.6-16.2 HD3 LYS 80 - HE2 LYS 84 far 0 94 0 - 5.5-16.9 HB2 MET 42 - HE3 LYS 84 far 0 66 0 - 5.9-15.1 HB2 MET 42 - HE2 LYS 84 far 0 69 0 - 5.9-15.8 QB ALA 77 - HE3 LYS 84 far 0 73 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 63 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 62 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 76 0 - 8.5-14.5 QB ALA 77 - HE2 LYS 26 far 0 80 0 - 9.7-15.9 QB ALA 77 - HE3 LYS 26 far 0 81 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (2.05, 2.98, 41.80 ppm; 4.84 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-5.3 5.0=88, 763/3.0=38...(38) HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.2-5.4 5.0=88, 763/3.0=38...(38) HB3 ARG 25 - HE3 LYS 26 poor 18 90 40 50 4.5-8.2 6279/7.0=15, 695/5.9=11...(10) HB3 ARG 25 - HE2 LYS 26 poor 16 90 35 50 4.9-8.0 6279/7.0=15, 695/5.9=11...(10) HB2 LYS 80 - HE2 LYS 84 far 15 98 15 - 5.8-14.7 HB3 MET 27 - HE3 LYS 26 far 12 83 15 - 5.4-10.6 HB3 MET 27 - HE2 LYS 26 far 12 82 15 - 5.7-10.8 HB3 PRO 43 - HE3 LYS 84 poor 12 61 20 - 3.7-20.1 HB3 PRO 43 - HE2 LYS 84 far 10 64 15 - 4.2-20.3 HG3 GLU 56 - HE2 LYS 84 far 5 95 5 - 6.3-18.5 HG2 PRO 43 - HE3 LYS 84 lone 0 87 35 2 3.1-18.1 HB2 LYS 80 - HE3 LYS 84 lone 0 95 25 2 5.2-14.0 HG2 PRO 43 - HE2 LYS 84 lone 0 91 30 2 3.8-18.3 HG3 GLU 56 - HE3 LYS 84 lone 0 92 25 2 5.1-17.7 HG LEU 41 - HE3 LYS 84 far 0 92 0 - 8.9-19.9 HG LEU 41 - HE2 LYS 84 far 0 95 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 786 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 14 assignments used, quality = 1.00: HG3 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/785=13...(28) * HG2 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/785=13...(28) HG3 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.2-4.2 3.8=67, 2.9/785=13...(28) HG2 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.3-4.1 3.8=67, 2.9/785=13...(28) HG3 LYS 84 + HE2 LYS 84 OK 61 64 100 95 2.1-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE2 LYS 84 OK 61 64 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE3 LYS 84 OK 58 61 100 95 2.0-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG3 LYS 84 + HE3 LYS 84 OK 58 61 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 80 - HE2 LYS 84 poor 19 95 20 - 4.1-15.3 HG2 LYS 80 - HE3 LYS 84 lone 0 92 25 1 2.9-14.5 QB ALA 48 - HE2 LYS 84 far 0 64 0 - 7.7-16.3 QB ALA 48 - HE3 LYS 84 far 0 61 0 - 8.7-15.2 QB ALA 61 - HE2 LYS 26 far 0 94 0 - 9.3-15.1 QB ALA 61 - HE3 LYS 26 far 0 95 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 787 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.35 A): 8 out of 14 assignments used, quality = 1.00: * HG3 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/785=13...(28) HG2 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.1-4.2 3.8=67, 2.9/785=13...(28) HG3 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.2-4.2 3.8=67, 2.9/785=13...(28) HG2 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.3-4.1 3.8=67, 2.9/785=13...(28) HG3 LYS 84 + HE2 LYS 84 OK 61 64 100 95 2.1-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE2 LYS 84 OK 61 64 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 84 + HE3 LYS 84 OK 58 61 100 95 2.0-4.2 3.6=83, ~2872=9, ~2873=9...(23) HG3 LYS 84 + HE3 LYS 84 OK 58 61 100 95 2.1-4.1 3.6=83, ~2872=9, ~2873=9...(23) HG2 LYS 80 - HE2 LYS 84 poor 19 95 20 - 4.1-15.3 HG2 LYS 80 - HE3 LYS 84 lone 0 92 25 1 2.9-14.5 QB ALA 48 - HE2 LYS 84 far 0 64 0 - 7.7-16.3 QB ALA 48 - HE3 LYS 84 far 0 61 0 - 8.7-15.2 QB ALA 61 - HE2 LYS 26 far 0 94 0 - 9.3-15.1 QB ALA 61 - HE3 LYS 26 far 0 95 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.92 A): 10 out of 16 assignments used, quality = 1.00: * HD2 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.3-3.0 3.0=95, 3.7/785=8...(18) HD3 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/785=8...(18) HD2 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/785=8...(18) HD3 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.3-3.0 3.0=95, 3.7/785=8...(18) HD2 LYS 84 + HE2 LYS 84 OK 94 98 100 97 2.4-3.0 3.0=94, 2872/4.8=10...(19) HD3 LYS 84 + HE2 LYS 84 OK 94 97 100 97 2.2-3.0 3.0=94, 2872/4.8=10...(19) HD2 LYS 84 + HE3 LYS 84 OK 92 95 100 97 2.3-3.0 3.0=94, 2872/4.8=10...(19) HD3 LYS 84 + HE3 LYS 84 OK 92 95 100 97 2.4-3.0 3.0=94, 2872/4.8=10...(19) HB2 LYS 26 + HE3 LYS 26 OK 52 81 80 81 2.0-5.4 5.0=19, 1.8/785=9...(32) HB2 LYS 26 + HE2 LYS 26 OK 52 80 80 81 2.3-4.9 5.0=19, 1.8/785=9...(32) QB ALA 77 - HE3 LYS 84 far 0 96 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 98 0 - 8.5-14.5 QB ALA 77 - HE2 LYS 26 far 0 100 0 - 9.7-15.9 QB ALA 77 - HE3 LYS 26 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 789 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.90 A): 10 out of 16 assignments used, quality = 1.00: HD2 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.3-3.0 3.0=93, 3.7/785=8...(18) * HD3 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/785=8...(18) HD3 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.3-3.0 3.0=93, 3.7/785=8...(18) HD2 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/785=8...(18) HD2 LYS 84 + HE2 LYS 84 OK 94 98 100 96 2.4-3.0 3.0=92, 2872/4.8=10...(19) HD3 LYS 84 + HE2 LYS 84 OK 94 98 100 96 2.2-3.0 3.0=92, 2872/4.8=10...(19) HD2 LYS 84 + HE3 LYS 84 OK 92 95 100 96 2.3-3.0 3.0=92, 2872/4.8=10...(19) HD3 LYS 84 + HE3 LYS 84 OK 91 95 100 96 2.4-3.0 3.0=92, 2872/4.8=10...(19) HB2 LYS 26 + HE3 LYS 26 OK 51 78 80 81 2.0-5.4 5.0=19, 1.8/785=9...(32) HB2 LYS 26 + HE2 LYS 26 OK 50 77 80 81 2.3-4.9 5.0=19, 1.8/785=9...(32) QB ALA 77 - HE3 LYS 84 far 0 96 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 98 0 - 8.5-14.5 QB ALA 77 - HE2 LYS 26 far 0 100 0 - 9.7-15.9 QB ALA 77 - HE3 LYS 26 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 790 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 97 97 - 100 HE3 LYS 84 + HE3 LYS 84 OK 93 93 - 100 Reference assignment not found: HE2 LYS 26 - HE3 LYS 26 Peak 791 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 95 95 - 100 HE3 LYS 84 + HE3 LYS 84 OK 89 89 - 100 Peak 793 from cnoeabs.peaks (7.62, 4.33, 55.21 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H MET 27 + HA MET 27 OK 100 100 100 100 2.8-2.9 2.9=100 H MET 59 - HA MET 27 far 0 95 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 794 from cnoeabs.peaks (4.33, 4.33, 55.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 27 + HA MET 27 OK 100 100 - 100 HA GLU 64 + HA GLU 64 OK 62 62 - 100 Peak 795 from cnoeabs.peaks (2.13, 4.33, 55.21 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 27 + HA MET 27 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 MET 59 - HA GLU 64 far 0 53 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (2.03, 4.33, 55.21 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 27 + HA MET 27 OK 100 100 100 100 2.6-2.8 3.0=100 HB3 LYS 26 + HA MET 27 OK 45 83 85 64 4.1-5.7 6307/2.9=23, ~6297=17...(8) HB3 ARG 25 - HA MET 27 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (2.54, 4.33, 55.21 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: HG3 MET 27 + HA MET 27 OK 99 100 100 99 2.3-3.0 4.1=58, 3.3/799=40...(21) * HG2 MET 27 + HA MET 27 OK 99 100 100 99 2.2-2.8 4.1=58, 3.3/799=40...(21) HG3 GLU 64 + HA GLU 64 OK 49 49 100 99 2.2-3.8 1.8/2126=72, 2133=68...(10) HG2 MET 59 - HA MET 27 far 0 100 0 - 8.6-14.2 HG2 MET 59 - HA GLU 64 far 0 61 0 - 9.2-12.2 HG3 MET 76 - HA GLU 64 far 0 62 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 798 from cnoeabs.peaks (2.54, 4.33, 55.21 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: * HG3 MET 27 + HA MET 27 OK 99 100 100 99 2.3-3.0 4.1=58, 3.3/799=40...(21) HG2 MET 27 + HA MET 27 OK 99 100 100 99 2.2-2.8 4.1=58, 3.3/799=40...(21) HG3 GLU 64 + HA GLU 64 OK 46 46 100 99 2.2-3.8 1.8/2126=72, 2133=65...(10) HG2 MET 59 - HA MET 27 far 0 99 0 - 8.6-14.2 HG2 MET 59 - HA GLU 64 far 0 60 0 - 9.2-12.2 HG3 MET 76 - HA GLU 64 far 0 61 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (2.10, 4.33, 55.21 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + HA MET 27 OK 100 100 100 100 4.1-4.2 835/3.0=87, 815/3.0=76...(13) Violated in 20 structures by 0.15 A. Peak 800 from cnoeabs.peaks (8.93, 4.33, 55.21 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HA MET 27 OK 100 100 100 100 2.5-2.7 6314=100, 6316/3.0=50...(10) Violated in 0 structures by 0.00 A. Peak 801 from cnoeabs.peaks (7.62, 2.13, 35.33 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H MET 27 + HB2 MET 27 OK 100 100 100 100 2.1-2.3 4.0=100 H MET 59 - HB2 MET 27 far 0 95 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 802 from cnoeabs.peaks (4.33, 2.13, 35.33 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 27 + HB2 MET 27 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 SER 24 + HB2 MET 27 OK 52 60 100 86 3.1-4.9 ~8979=30, 810/1.8=26...(10) HA VAL 69 - HB2 MET 27 far 0 98 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (2.13, 2.13, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 27 + HB2 MET 27 OK 100 100 - 100 Peak 804 from cnoeabs.peaks (2.03, 2.13, 35.33 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 27 + HB2 MET 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 26 - HB2 MET 27 poor 13 83 35 44 4.0-6.1 4.3/6306=29, 796/3.0=12...(5) HB3 ARG 25 - HB2 MET 27 far 0 100 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 805 from cnoeabs.peaks (2.54, 2.13, 35.33 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 27 + HB2 MET 27 OK 100 100 100 100 2.6-3.0 2.8=100 HG3 MET 27 + HB2 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 MET 59 - HB2 MET 27 far 0 100 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 806 from cnoeabs.peaks (2.54, 2.13, 35.33 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 27 + HB2 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 MET 27 + HB2 MET 27 OK 100 100 100 100 2.6-3.0 2.8=100 HG2 MET 59 - HB2 MET 27 far 0 99 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 807 from cnoeabs.peaks (2.10, 2.13, 35.33 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + HB2 MET 27 OK 100 100 100 100 1.9-2.0 835=100, 815/1.8=73...(16) Violated in 0 structures by 0.00 A. Peak 808 from cnoeabs.peaks (8.93, 2.13, 35.33 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HB2 MET 27 OK 100 100 100 100 3.5-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 809 from cnoeabs.peaks (7.62, 2.03, 35.33 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H MET 27 + HB3 MET 27 OK 100 100 100 100 3.3-3.5 4.0=100 H MET 59 - HB3 MET 27 far 0 95 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 810 from cnoeabs.peaks (4.33, 2.03, 35.33 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 27 + HB3 MET 27 OK 100 100 100 100 2.6-2.8 3.0=100 HB2 SER 24 + HB3 MET 27 OK 47 60 95 83 3.2-5.5 ~8979=27, 802/1.8=24...(11) HA VAL 69 - HB3 MET 27 far 0 98 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 811 from cnoeabs.peaks (2.13, 2.03, 35.33 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 27 + HB3 MET 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HB3 MET 27 far 0 93 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 812 from cnoeabs.peaks (2.03, 2.03, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 27 + HB3 MET 27 OK 100 100 - 100 Peak 813 from cnoeabs.peaks (2.54, 2.03, 35.33 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 27 + HB3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 MET 27 + HB3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 MET 59 - HB3 MET 27 far 0 100 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 814 from cnoeabs.peaks (2.54, 2.03, 35.33 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 27 + HB3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 MET 27 + HB3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 MET 59 - HB3 MET 27 far 0 99 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 815 from cnoeabs.peaks (2.10, 2.03, 35.33 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + HB3 MET 27 OK 100 100 100 100 2.1-2.3 836=99, 835/1.8=86...(14) Violated in 0 structures by 0.00 A. Peak 816 from cnoeabs.peaks (8.93, 2.03, 35.33 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HB3 MET 27 OK 100 100 100 100 2.0-2.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 817 from cnoeabs.peaks (7.62, 2.54, 31.84 ppm; 3.61 A): 3 out of 7 assignments used, quality = 1.00: H MET 27 + HG3 MET 27 OK 100 100 100 100 2.9-4.4 6306/2.8=64, 6310/3.3=53...(19) * H MET 27 + HG2 MET 27 OK 100 100 100 100 3.4-4.4 6306/2.8=64, 6310/3.3=53...(16) H MET 59 + HG2 MET 59 OK 93 93 100 100 2.1-4.2 6779=94, 6780/1.8=68...(12) H MET 59 - HG2 MET 27 far 0 95 0 - 5.6-8.5 H MET 59 - HG3 MET 27 far 0 94 0 - 5.7-8.7 H MET 59 - HG3 MET 76 far 0 81 0 - 9.2-12.6 H MET 27 - HG2 MET 59 far 0 100 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 818 from cnoeabs.peaks (4.33, 2.54, 31.84 ppm; 3.47 A): 2 out of 11 assignments used, quality = 1.00: * HA MET 27 + HG2 MET 27 OK 99 100 100 99 2.2-2.8 4.1=61, 799/3.3=41...(21) HA MET 27 + HG3 MET 27 OK 99 100 100 99 2.3-3.0 4.1=61, 799/3.3=41...(21) HB2 SER 24 - HG3 MET 27 far 0 60 0 - 5.2-7.2 HB2 SER 24 - HG2 MET 27 far 0 60 0 - 5.6-7.6 HA VAL 69 - HG2 MET 27 far 0 98 0 - 6.8-8.9 HA VAL 69 - HG3 MET 27 far 0 98 0 - 7.2-9.4 HA VAL 69 - HG3 MET 76 far 0 85 0 - 8.4-11.0 HA MET 27 - HG2 MET 59 far 0 100 0 - 8.6-14.2 HA GLU 64 - HG2 MET 59 far 0 100 0 - 9.2-12.2 HA GLU 64 - HG3 MET 76 far 0 89 0 - 9.4-13.3 HA VAL 69 - HG2 MET 59 far 0 97 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (2.13, 2.54, 31.84 ppm; 3.28 A): 3 out of 9 assignments used, quality = 1.00: * HB2 MET 27 + HG2 MET 27 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 MET 27 + HG3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 MET 59 + HG2 MET 59 OK 92 92 100 100 2.4-3.0 3.0=100 HB3 GLU 75 - HG3 MET 76 far 0 79 0 - 5.4-6.9 HB3 MET 59 - HG2 MET 27 far 0 93 0 - 7.9-11.3 HB3 MET 59 - HG3 MET 27 far 0 93 0 - 8.0-11.5 HB3 MET 59 - HG3 MET 76 far 0 79 0 - 8.3-14.2 HB2 MET 27 - HG2 MET 59 far 0 100 0 - 8.4-13.3 HB2 LEU 41 - HG3 MET 76 far 0 77 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 820 from cnoeabs.peaks (2.03, 2.54, 31.84 ppm; 3.43 A): 2 out of 13 assignments used, quality = 1.00: * HB3 MET 27 + HG2 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 MET 27 + HG3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 LYS 26 - HG3 MET 27 poor 12 83 30 48 3.5-6.0 4.3/6309=18, 4.0/7550=12...(5) HB3 LYS 26 - HG2 MET 27 far 8 83 10 - 4.4-7.3 HB2 GLU 72 - HG3 MET 76 far 3 68 5 - 4.8-6.9 HG3 GLU 56 - HG2 MET 59 far 0 95 0 - 5.2-8.6 HB2 LYS 80 - HG3 MET 76 far 0 72 0 - 7.0-8.6 HB3 ARG 25 - HG3 MET 27 far 0 100 0 - 7.4-9.8 HB2 LYS 80 - HG2 MET 59 far 0 85 0 - 7.8-13.1 HB3 MET 27 - HG2 MET 59 far 0 100 0 - 8.3-12.7 HB3 ARG 25 - HG2 MET 27 far 0 100 0 - 8.7-10.2 HG3 GLU 56 - HG3 MET 76 far 0 83 0 - 9.3-12.1 HG LEU 41 - HG3 MET 76 far 0 83 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 821 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 HG3 MET 76 + HG3 MET 76 OK 89 89 - 100 Peak 822 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 98 98 - 100 HG3 MET 76 + HG3 MET 76 OK 88 88 - 100 Reference assignment not found: HG3 MET 27 - HG2 MET 27 Peak 823 from cnoeabs.peaks (2.10, 2.54, 31.84 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 27 + HG2 MET 27 OK 100 100 100 100 2.8-3.4 3.3=100 QE MET 27 + HG3 MET 27 OK 100 100 100 100 2.7-3.3 3.3=100 HB3 GLU 75 - HG3 MET 76 far 0 74 0 - 5.4-6.9 QE MET 27 - HG2 MET 59 far 0 100 0 - 6.1-9.3 HB2 LEU 41 - HG3 MET 76 far 0 76 0 - 9.4-12.1 QE MET 27 - HG3 MET 76 far 0 89 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 824 from cnoeabs.peaks (8.93, 2.54, 31.84 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 28 + HG2 MET 27 OK 100 100 100 100 2.7-3.9 4.9=100 H ASN 28 + HG3 MET 27 OK 100 100 100 100 2.8-4.6 4.9=100 H ASN 28 - HG2 MET 59 far 0 100 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 825 from cnoeabs.peaks (7.62, 2.54, 31.84 ppm; 3.61 A): 3 out of 7 assignments used, quality = 1.00: * H MET 27 + HG3 MET 27 OK 100 100 100 100 2.9-4.4 6306/2.8=64, 6310/3.3=53...(19) H MET 27 + HG2 MET 27 OK 99 100 100 100 3.4-4.4 6306/2.8=64, 6310/3.3=53...(16) H MET 59 + HG2 MET 59 OK 92 92 100 100 2.1-4.2 6779=94, 6780/1.8=68...(12) H MET 59 - HG2 MET 27 far 0 94 0 - 5.6-8.5 H MET 59 - HG3 MET 27 far 0 95 0 - 5.7-8.7 H MET 59 - HG3 MET 76 far 0 80 0 - 9.2-12.6 H MET 27 - HG2 MET 59 far 0 99 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 826 from cnoeabs.peaks (4.33, 2.54, 31.84 ppm; 3.47 A): 2 out of 11 assignments used, quality = 1.00: * HA MET 27 + HG3 MET 27 OK 99 100 100 99 2.3-3.0 4.1=61, 799/3.3=41...(21) HA MET 27 + HG2 MET 27 OK 99 100 100 99 2.2-2.8 4.1=61, 799/3.3=41...(21) HB2 SER 24 - HG3 MET 27 far 0 60 0 - 5.2-7.2 HB2 SER 24 - HG2 MET 27 far 0 60 0 - 5.6-7.6 HA VAL 69 - HG2 MET 27 far 0 98 0 - 6.8-8.9 HA VAL 69 - HG3 MET 27 far 0 98 0 - 7.2-9.4 HA VAL 69 - HG3 MET 76 far 0 84 0 - 8.4-11.0 HA MET 27 - HG2 MET 59 far 0 99 0 - 8.6-14.2 HA GLU 64 - HG2 MET 59 far 0 99 0 - 9.2-12.2 HA GLU 64 - HG3 MET 76 far 0 89 0 - 9.4-13.3 HA VAL 69 - HG2 MET 59 far 0 96 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 827 from cnoeabs.peaks (2.13, 2.54, 31.84 ppm; 3.28 A): 3 out of 9 assignments used, quality = 1.00: * HB2 MET 27 + HG3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 MET 27 + HG2 MET 27 OK 100 100 100 100 2.6-3.0 2.8=100 HB3 MET 59 + HG2 MET 59 OK 91 91 100 100 2.4-3.0 3.0=100 HB3 GLU 75 - HG3 MET 76 far 0 78 0 - 5.4-6.9 HB3 MET 59 - HG2 MET 27 far 0 93 0 - 7.9-11.3 HB3 MET 59 - HG3 MET 27 far 0 93 0 - 8.0-11.5 HB3 MET 59 - HG3 MET 76 far 0 78 0 - 8.3-14.2 HB2 MET 27 - HG2 MET 59 far 0 99 0 - 8.4-13.3 HB2 LEU 41 - HG3 MET 76 far 0 77 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 828 from cnoeabs.peaks (2.03, 2.54, 31.84 ppm; 3.43 A): 2 out of 13 assignments used, quality = 1.00: * HB3 MET 27 + HG3 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 MET 27 + HG2 MET 27 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 LYS 26 - HG3 MET 27 poor 12 83 30 48 3.5-6.0 4.3/6309=18, 4.0/7550=13...(5) HB3 LYS 26 - HG2 MET 27 far 8 83 10 - 4.4-7.3 HB2 GLU 72 - HG3 MET 76 far 3 67 5 - 4.8-6.9 HG3 GLU 56 - HG2 MET 59 far 0 94 0 - 5.2-8.6 HB2 LYS 80 - HG3 MET 76 far 0 71 0 - 7.0-8.6 HB3 ARG 25 - HG3 MET 27 far 0 100 0 - 7.4-9.8 HB2 LYS 80 - HG2 MET 59 far 0 84 0 - 7.8-13.1 HB3 MET 27 - HG2 MET 59 far 0 99 0 - 8.3-12.7 HB3 ARG 25 - HG2 MET 27 far 0 100 0 - 8.7-10.2 HG3 GLU 56 - HG3 MET 76 far 0 82 0 - 9.3-12.1 HG LEU 41 - HG3 MET 76 far 0 82 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 829 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 98 98 - 100 HG3 MET 76 + HG3 MET 76 OK 88 88 - 100 Reference assignment not found: HG2 MET 27 - HG3 MET 27 Peak 830 from cnoeabs.peaks (2.54, 2.54, 31.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 MET 27 + HG3 MET 27 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 97 97 - 100 HG3 MET 76 + HG3 MET 76 OK 87 87 - 100 Peak 831 from cnoeabs.peaks (2.10, 2.54, 31.84 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 27 + HG3 MET 27 OK 100 100 100 100 2.7-3.3 3.3=100 QE MET 27 + HG2 MET 27 OK 100 100 100 100 2.8-3.4 3.3=100 HB3 GLU 75 - HG3 MET 76 far 0 73 0 - 5.4-6.9 QE MET 27 - HG2 MET 59 far 0 99 0 - 6.1-9.3 HB2 LEU 41 - HG3 MET 76 far 0 75 0 - 9.4-12.1 QE MET 27 - HG3 MET 76 far 0 89 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 832 from cnoeabs.peaks (8.93, 2.54, 31.84 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 28 + HG3 MET 27 OK 100 100 100 100 2.8-4.6 4.9=100 H ASN 28 + HG2 MET 27 OK 100 100 100 100 2.7-3.9 4.9=100 H ASN 28 - HG2 MET 59 far 0 99 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 833 from cnoeabs.peaks (7.62, 2.10, 17.36 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * H MET 27 + QE MET 27 OK 100 100 100 100 3.6-3.8 6310=100, 6306/835=89...(15) H MET 59 + QE MET 27 OK 70 95 75 99 4.9-6.0 6773/7563=67...(8) Violated in 0 structures by 0.00 A. Peak 834 from cnoeabs.peaks (4.33, 2.10, 17.36 ppm; 3.98 A): 3 out of 4 assignments used, quality = 1.00: * HA MET 27 + QE MET 27 OK 100 100 100 100 4.1-4.2 799=98, 3.0/835=87...(13) HB2 SER 24 + QE MET 27 OK 55 60 100 91 2.5-4.5 3.0/8978=30, 1.8/7557=30...(14) HA VAL 69 + QE MET 27 OK 47 98 50 95 5.2-5.7 3.2/8615=67, 3.2/8608=48...(7) HA ASP 18 - QE MET 27 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 835 from cnoeabs.peaks (2.13, 2.10, 17.36 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.85: * HB2 MET 27 + QE MET 27 OK 85 100 100 85 1.9-2.0 807=43, 1.8/815=42...(14) HB3 MET 59 - QE MET 27 far 0 93 0 - 6.8-8.8 HB ILE 38 - QE MET 27 far 0 83 0 - 7.7-9.1 HB3 GLU 75 - QE MET 27 far 0 93 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 836 from cnoeabs.peaks (2.03, 2.10, 17.36 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 27 + QE MET 27 OK 100 100 100 100 2.1-2.3 815=100, 1.8/835=86...(14) HB3 LYS 26 - QE MET 27 far 0 83 0 - 5.1-6.9 HB3 ARG 25 - QE MET 27 far 0 100 0 - 6.7-7.8 HG3 GLU 56 - QE MET 27 far 0 97 0 - 7.5-9.1 HB2 GLU 72 - QE MET 27 far 0 83 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 837 from cnoeabs.peaks (2.54, 2.10, 17.36 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 27 + QE MET 27 OK 100 100 100 100 2.8-3.4 3.3=100 HG3 MET 27 + QE MET 27 OK 100 100 100 100 2.7-3.3 3.3=100 HG2 MET 59 - QE MET 27 far 0 100 0 - 6.1-9.3 HG3 MET 76 - QE MET 27 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 838 from cnoeabs.peaks (2.54, 2.10, 17.36 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 27 + QE MET 27 OK 100 100 100 100 2.7-3.3 3.3=100 HG2 MET 27 + QE MET 27 OK 100 100 100 100 2.8-3.4 3.3=100 HG2 MET 59 - QE MET 27 far 0 99 0 - 6.1-9.3 HG3 GLU 75 - QE MET 27 far 0 57 0 - 9.5-11.2 HG3 MET 76 - QE MET 27 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 839 from cnoeabs.peaks (2.10, 2.10, 17.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + QE MET 27 OK 100 100 - 100 Peak 840 from cnoeabs.peaks (8.93, 2.10, 17.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + QE MET 27 OK 100 100 100 100 3.8-4.0 6319=100, 6315/835=91...(11) Violated in 0 structures by 0.00 A. Peak 841 from cnoeabs.peaks (8.93, 4.89, 51.74 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HA ASN 28 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 842 from cnoeabs.peaks (4.89, 4.89, 51.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + HA ASN 28 OK 100 100 - 100 Peak 843 from cnoeabs.peaks (3.02, 4.89, 51.74 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 28 + HA ASN 28 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 844 from cnoeabs.peaks (2.75, 4.89, 51.74 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 28 + HA ASN 28 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (7.26, 4.89, 51.74 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 28 + HA ASN 28 OK 100 100 100 100 4.1-4.6 4.3=100 QE PHE 74 - HA ASN 28 far 0 89 0 - 6.8-8.1 H ILE 33 - HA ASN 28 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 847 from cnoeabs.peaks (8.34, 4.89, 51.74 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + HA ASN 28 OK 100 100 100 100 2.1-2.2 6340=100, 6325/2.9=25...(8) Violated in 0 structures by 0.00 A. Peak 848 from cnoeabs.peaks (8.93, 3.02, 37.41 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HB2 ASN 28 OK 100 100 100 100 3.1-3.6 6321=100, 6322/1.8=86...(7) Violated in 0 structures by 0.00 A. Peak 849 from cnoeabs.peaks (4.89, 3.02, 37.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + HB2 ASN 28 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 850 from cnoeabs.peaks (3.02, 3.02, 37.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 28 + HB2 ASN 28 OK 100 100 - 100 HB3 ASN 12 + HB3 ASN 12 OK 86 86 - 100 HB2 TYR 60 + HB2 TYR 60 OK 51 51 - 100 Peak 851 from cnoeabs.peaks (2.75, 3.02, 37.41 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 28 + HB2 ASN 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 74 - HB2 TYR 60 far 0 51 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (6.83, 3.02, 37.41 ppm; 4.00 A): 3 out of 4 assignments used, quality = 1.00: * HD21 ASN 28 + HB2 ASN 28 OK 100 100 100 100 2.9-4.1 3.5=100 HD21 ASN 12 + HB3 ASN 12 OK 50 50 100 100 2.1-4.0 3.5=100 HD2 HIS 68 + HB2 ASN 28 OK 22 73 55 54 3.7-8.8 4.7/7597=40...(3) HD2 HIS 68 - HB2 TYR 60 far 0 34 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (7.26, 3.02, 37.41 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HD22 ASN 28 + HB2 ASN 28 OK 100 100 100 100 2.3-3.8 3.5=100 HE ARG 63 + HB2 TYR 60 OK 32 48 85 78 3.4-7.0 ~8489=26, ~8488=25...(8) HE ARG 16 - HB3 ASN 12 far 8 50 15 - 4.5-10.1 QE PHE 74 - HB2 ASN 28 far 0 89 0 - 7.1-9.4 QE PHE 74 - HB2 TYR 60 far 0 44 0 - 8.9-11.0 H ILE 33 - HB2 ASN 28 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 854 from cnoeabs.peaks (8.34, 3.02, 37.41 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 29 + HB2 ASN 28 OK 100 100 100 100 3.3-4.2 4.3=100 H ALA 57 - HB2 TYR 60 far 5 46 10 - 4.7-7.0 Violated in 0 structures by 0.00 A. Peak 855 from cnoeabs.peaks (8.93, 2.75, 37.41 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 28 + HB3 ASN 28 OK 100 100 100 100 2.2-3.2 6322=100, 6321/1.8=77...(7) Violated in 0 structures by 0.00 A. Peak 856 from cnoeabs.peaks (4.89, 2.75, 37.41 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 28 + HB3 ASN 28 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 857 from cnoeabs.peaks (3.02, 2.75, 37.41 ppm; 2.47 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 28 + HB3 ASN 28 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 858 from cnoeabs.peaks (2.75, 2.75, 37.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 28 + HB3 ASN 28 OK 100 100 - 100 Peak 859 from cnoeabs.peaks (6.83, 2.75, 37.41 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 28 + HB3 ASN 28 OK 100 100 100 100 2.2-3.7 3.5=100 HD2 HIS 68 - HB3 ASN 28 poor 18 73 25 - 3.9-8.5 Violated in 0 structures by 0.00 A. Peak 860 from cnoeabs.peaks (7.26, 2.75, 37.41 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 28 + HB3 ASN 28 OK 100 100 100 100 2.1-3.5 3.5=100 QE PHE 74 - HB3 ASN 28 far 0 89 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 861 from cnoeabs.peaks (8.34, 2.75, 37.41 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + HB3 ASN 28 OK 100 100 100 100 4.1-4.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 862 from cnoeabs.peaks (8.34, 4.75, 54.23 ppm; 6.30 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 29 + HA LEU 29 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 57 - HA LEU 29 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (4.75, 4.75, 54.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 864 from cnoeabs.peaks (1.85, 4.75, 54.23 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 29 + HA LEU 29 OK 100 100 100 100 3.0-3.1 4.3=100 HB3 ARG 66 - HA LEU 29 far 0 85 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 865 from cnoeabs.peaks (1.59, 4.75, 54.23 ppm; 6.42 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 ARG 31 - HA LEU 29 far 0 68 0 - 8.3-10.3 HB3 LEU 35 - HA LEU 29 far 0 96 0 - 8.8-10.6 HG3 LYS 21 - HA LEU 29 far 0 100 0 - 9.1-11.3 HG12 ILE 38 - HA LEU 29 far 0 71 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 866 from cnoeabs.peaks (1.85, 4.75, 54.23 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 3.0-3.1 4.3=100 HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 66 - HA LEU 29 far 0 81 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 869 from cnoeabs.peaks (8.18, 4.75, 54.23 ppm; 5.40 A): 1 out of 4 assignments used, quality = 1.00: * H THR 30 + HA LEU 29 OK 100 100 100 100 2.1-2.7 3.6=100 H SER 24 - HA LEU 29 far 0 93 0 - 8.2-9.2 HE22 GLN 71 - HA LEU 29 far 0 100 0 - 9.4-11.9 H ARG 66 - HA LEU 29 far 0 71 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 870 from cnoeabs.peaks (8.34, 1.85, 42.32 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.3-2.7 6347/1.8=76, 4.1=75...(9) Violated in 0 structures by 0.00 A. Peak 871 from cnoeabs.peaks (4.75, 1.85, 42.32 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 24 - HB2 LEU 29 far 0 97 0 - 6.3-7.3 HB THR 70 - HB2 LEU 29 far 0 87 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (1.85, 1.85, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 873 from cnoeabs.peaks (1.59, 1.85, 42.32 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 31 - HB2 LEU 29 far 0 68 0 - 6.8-9.9 HG3 LYS 21 - HB2 LEU 29 far 0 100 0 - 7.8-9.8 HB3 LEU 35 - HB2 LEU 29 far 0 96 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 874 from cnoeabs.peaks (1.85, 1.85, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Reference assignment not found: HG LEU 29 - HB2 LEU 29 Peak 875 from cnoeabs.peaks (1.00, 1.85, 42.32 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.1-2.4 3.1=100 QG2 VAL 69 - HB2 LEU 29 far 0 76 0 - 5.4-6.0 HG13 ILE 38 - HB2 LEU 29 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (1.04, 1.85, 42.32 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 3.1-3.2 3.1=100 HB2 LEU 35 - HB2 LEU 29 far 0 76 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (8.18, 1.85, 42.32 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H THR 30 + HB2 LEU 29 OK 100 100 100 100 2.9-4.3 6356/1.8=94, 4.6=93...(11) H SER 24 - HB2 LEU 29 far 0 93 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 878 from cnoeabs.peaks (8.34, 1.59, 42.32 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + HB3 LEU 29 OK 100 100 100 100 3.6-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 879 from cnoeabs.peaks (4.75, 1.59, 42.32 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 24 - HB3 LEU 29 far 0 97 0 - 6.5-7.3 HB THR 70 - HB3 LEU 29 far 0 87 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 880 from cnoeabs.peaks (1.85, 1.59, 42.32 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 29 + HB3 LEU 29 OK 95 100 100 96 3.0-3.0 3.0=83, 886/6347=26...(10) HB3 ARG 66 - HB3 LEU 29 far 0 85 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 881 from cnoeabs.peaks (1.59, 1.59, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 882 from cnoeabs.peaks (1.85, 1.59, 42.32 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 29 + HB3 LEU 29 OK 96 100 100 96 3.0-3.0 3.0=83, 886/6347=26...(10) HB3 ARG 66 - HB3 LEU 29 far 0 81 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 883 from cnoeabs.peaks (1.00, 1.59, 42.32 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-2.6 3.1=100 QG2 VAL 69 - HB3 LEU 29 far 0 76 0 - 5.0-5.5 HG13 ILE 38 - HB3 LEU 29 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 884 from cnoeabs.peaks (1.04, 1.59, 42.32 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.1-2.4 3.1=100 HB2 LEU 35 - HB3 LEU 29 far 0 76 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 885 from cnoeabs.peaks (8.18, 1.59, 42.32 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H THR 30 + HB3 LEU 29 OK 100 100 100 100 1.9-3.4 6356=100, 6354/3.0=82...(16) H SER 24 - HB3 LEU 29 far 0 93 0 - 7.9-8.5 HE22 GLN 71 - HB3 LEU 29 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 886 from cnoeabs.peaks (8.34, 1.85, 27.00 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 29 + HG LEU 29 OK 99 100 100 99 2.5-2.9 6350/2.1=65, 6347/3.0=56...(10) H ALA 57 - HG LEU 29 far 0 92 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 887 from cnoeabs.peaks (4.75, 1.85, 27.00 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.0-3.1 4.3=100 HA SER 24 + HG LEU 29 OK 95 97 100 99 4.1-4.8 ~7623=46, 903/2.1=45...(13) HB THR 70 - HG LEU 29 far 0 87 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 888 from cnoeabs.peaks (1.85, 1.85, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 29 + HG LEU 29 OK 100 100 - 100 Reference assignment not found: HB2 LEU 29 - HG LEU 29 Peak 889 from cnoeabs.peaks (1.59, 1.85, 27.00 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 LYS 21 - HG LEU 29 far 0 100 0 - 7.3-9.3 HB3 LEU 35 - HG LEU 29 far 0 96 0 - 7.8-9.7 HG3 ARG 31 - HG LEU 29 far 0 68 0 - 9.3-12.2 HG12 ILE 38 - HG LEU 29 far 0 71 0 - 9.6-11.1 HG LEU 20 - HG LEU 29 far 0 65 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 890 from cnoeabs.peaks (1.85, 1.85, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 891 from cnoeabs.peaks (1.00, 1.85, 27.00 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 69 + HG LEU 29 OK 64 76 100 85 4.0-4.8 ~7645=48, 907/2.1=34...(10) HG13 ILE 38 - HG LEU 29 far 0 99 0 - 8.3-9.9 QG1 VAL 50 - HG LEU 29 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 892 from cnoeabs.peaks (1.04, 1.85, 27.00 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 35 - HG LEU 29 far 0 76 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 894 from cnoeabs.peaks (8.34, 1.00, 25.41 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.5-3.9 4.4=89, 886/2.1=85...(8) H ALA 57 - QD1 LEU 29 far 0 92 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 895 from cnoeabs.peaks (4.75, 1.00, 25.41 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.8-4.0 3.9=100 HA SER 24 + QD1 LEU 29 OK 96 97 100 100 3.5-4.7 3.0/7623=67, 3.0/7624=62...(17) HB THR 70 - QD1 LEU 29 far 0 87 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 896 from cnoeabs.peaks (1.85, 1.00, 25.41 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 29 + QD1 LEU 29 OK 98 100 100 98 2.1-2.4 3.1=87, 904/2.1=30...(12) HB2 ARG 36 - QD1 LEU 29 far 0 89 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 897 from cnoeabs.peaks (1.59, 1.00, 25.41 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.3-2.6 3.1=100 HG3 LYS 21 - QD1 LEU 29 poor 20 100 20 - 4.3-5.9 HB3 LEU 35 - QD1 LEU 29 far 0 96 0 - 4.8-6.9 HG12 ILE 38 - QD1 LEU 29 far 0 71 0 - 6.8-8.6 HG LEU 20 - QD1 LEU 29 far 0 65 0 - 7.4-9.0 HG3 ARG 31 - QD1 LEU 29 far 0 68 0 - 7.4-10.1 HD2 LYS 37 - QD1 LEU 29 far 0 99 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (1.85, 1.00, 25.41 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 + QD1 LEU 29 OK 98 100 100 98 2.1-2.4 3.1=87, 906/2.1=30...(12) HB2 ARG 36 - QD1 LEU 29 far 0 92 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 899 from cnoeabs.peaks (1.00, 1.00, 25.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 900 from cnoeabs.peaks (1.04, 1.00, 25.41 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.0 2.1=100 HB2 LEU 35 - QD1 LEU 29 far 0 76 0 - 5.0-6.5 QG2 VAL 50 - QD1 LEU 29 far 0 60 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 901 from cnoeabs.peaks (8.18, 1.00, 25.41 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: * H THR 30 + QD1 LEU 29 OK 100 100 100 100 4.1-5.2 6359/2.1=93, 6356/3.1=83...(17) H SER 24 + QD1 LEU 29 OK 93 93 100 100 4.2-4.9 6250/7623=66...(16) HE22 GLN 71 - QD1 LEU 29 far 0 100 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 902 from cnoeabs.peaks (8.34, 1.04, 23.90 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 29 + QD2 LEU 29 OK 100 100 100 100 3.8-4.0 6350=100, 886/2.1=78...(11) H ALA 57 - QD2 LEU 29 far 0 92 0 - 6.7-8.1 Violated in 1 structures by 0.00 A. Peak 903 from cnoeabs.peaks (4.75, 1.04, 23.90 ppm; 3.04 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD2 LEU 29 OK 98 100 100 98 2.0-2.5 3.9=48, 3.0/6350=38...(23) HA SER 24 + QD2 LEU 29 OK 83 97 100 85 3.3-4.3 3.0/7625=20, ~7623=18...(18) HB THR 70 - QD2 LEU 29 far 0 87 0 - 5.8-8.0 Violated in 0 structures by 0.00 A. Peak 904 from cnoeabs.peaks (1.85, 1.04, 23.90 ppm; 2.97 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 29 + QD2 LEU 29 OK 98 100 100 98 3.1-3.2 3.1=88, 896/2.1=31...(11) HB3 ARG 66 - QD2 LEU 29 far 0 85 0 - 7.8-9.6 HB3 GLU 56 - QD2 LEU 29 far 0 97 0 - 8.7-11.1 HB2 ARG 36 - QD2 LEU 29 far 0 89 0 - 8.8-11.1 HB3 GLU 72 - QD2 LEU 29 far 0 63 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 905 from cnoeabs.peaks (1.59, 1.04, 23.90 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.4 3.1=100 HG3 LYS 21 - QD2 LEU 29 far 0 100 0 - 5.0-7.1 HB3 LEU 35 - QD2 LEU 29 far 0 96 0 - 5.0-6.5 HG12 ILE 38 - QD2 LEU 29 far 0 71 0 - 6.2-7.3 HG LEU 20 - QD2 LEU 29 far 0 65 0 - 6.7-8.5 HG3 ARG 31 - QD2 LEU 29 far 0 68 0 - 8.3-10.3 HD2 LYS 37 - QD2 LEU 29 far 0 99 0 - 8.4-11.6 HD3 LYS 37 - QD2 LEU 29 far 0 89 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 906 from cnoeabs.peaks (1.85, 1.04, 23.90 ppm; 2.97 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 + QD2 LEU 29 OK 98 100 100 98 3.1-3.2 3.1=88, 898/2.1=31...(11) HB3 ARG 66 - QD2 LEU 29 far 0 81 0 - 7.8-9.6 HB3 GLU 56 - QD2 LEU 29 far 0 99 0 - 8.7-11.1 HB2 ARG 36 - QD2 LEU 29 far 0 92 0 - 8.8-11.1 HB3 GLU 72 - QD2 LEU 29 far 0 57 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 907 from cnoeabs.peaks (1.00, 1.04, 23.90 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.0 2.1=100 QG2 VAL 69 + QD2 LEU 29 OK 54 76 100 72 2.8-3.6 2.1/7645=36, 4.0/7607=11...(16) HG13 ILE 38 - QD2 LEU 29 far 0 99 0 - 5.0-6.3 QG1 VAL 50 - QD2 LEU 29 far 0 100 0 - 7.1-8.2 QG2 ILE 19 - QD2 LEU 29 far 0 100 0 - 7.7-8.9 HG13 ILE 22 - QD2 LEU 29 far 0 97 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 908 from cnoeabs.peaks (1.04, 1.04, 23.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 909 from cnoeabs.peaks (8.18, 1.04, 23.90 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * H THR 30 + QD2 LEU 29 OK 100 100 100 100 2.8-3.7 6359=100, 6356/3.1=60...(20) H SER 24 + QD2 LEU 29 OK 68 93 85 86 4.5-5.8 3.0/903=34, 4.1/7625=25...(11) HE22 GLN 71 - QD2 LEU 29 far 0 100 0 - 6.4-9.1 H VAL 53 - QD2 LEU 29 far 0 96 0 - 9.1-10.4 H ARG 66 - QD2 LEU 29 far 0 71 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 910 from cnoeabs.peaks (8.18, 4.03, 62.73 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * H THR 30 + HA THR 30 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 71 - HA PHE 74 far 0 97 0 - 6.8-9.1 H VAL 53 - HA PHE 74 far 0 91 0 - 7.5-8.7 H THR 30 - HA PHE 74 far 0 98 0 - 8.6-9.4 H SER 24 - HA PHE 74 far 0 89 0 - 9.4-11.0 H GLY 52 - HA PHE 74 far 0 86 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 911 from cnoeabs.peaks (4.03, 4.03, 62.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 30 + HA THR 30 OK 100 100 - 100 HA PHE 74 + HA PHE 74 OK 97 97 - 100 Peak 912 from cnoeabs.peaks (4.12, 4.03, 62.73 ppm; 3.13 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 30 + HA THR 30 OK 100 100 100 100 2.4-2.6 3.0=100 HA ARG 31 + HA THR 30 OK 85 99 100 86 4.3-4.4 3.0/6366=53, 3.0/7659=16...(14) HA ASP 73 - HA PHE 74 far 0 98 0 - 4.7-4.8 HB THR 30 - HA PHE 74 far 0 98 0 - 8.9-11.3 HA TYR 60 - HA PHE 74 far 0 82 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 913 from cnoeabs.peaks (1.28, 4.03, 62.73 ppm; 3.25 A): 3 out of 6 assignments used, quality = 1.00: * QG2 THR 30 + HA THR 30 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 VAL 78 + HA PHE 74 OK 80 98 90 91 3.9-4.9 8230/8240=33...(14) QG2 THR 70 + HA THR 30 OK 40 85 60 79 3.4-5.6 918/3.0=23, 920/3.0=17...(18) QG2 THR 30 - HA PHE 74 far 0 98 0 - 7.3-8.4 QG2 THR 70 - HA PHE 74 far 0 80 0 - 7.4-8.1 HG2 LYS 37 - HA PHE 74 far 0 97 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 914 from cnoeabs.peaks (8.43, 4.03, 62.73 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 31 + HA THR 30 OK 100 100 100 100 2.3-2.7 6366=100, 919/3.0=38...(11) H GLU 56 - HA PHE 74 far 0 97 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 915 from cnoeabs.peaks (8.18, 4.12, 69.70 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * H THR 30 + HB THR 30 OK 100 100 100 100 2.4-3.7 6361=94, 6362/2.1=44...(11) HE22 GLN 71 - HB THR 30 far 0 100 0 - 8.3-11.0 H ARG 66 - HB THR 30 far 0 71 0 - 9.9-12.0 Violated in 1 structures by 0.01 A. Peak 916 from cnoeabs.peaks (4.03, 4.12, 69.70 ppm; 3.22 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 30 + HB THR 30 OK 100 100 100 100 2.4-2.6 3.0=100 HA ILE 33 - HB THR 30 far 10 100 10 - 4.7-6.5 HA2 GLY 32 - HB THR 30 far 0 97 0 - 5.3-8.6 HA ALA 61 - HB THR 30 far 0 83 0 - 8.7-11.7 HB3 SER 24 - HB THR 30 far 0 60 0 - 8.8-11.9 HA PHE 74 - HB THR 30 far 0 100 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 917 from cnoeabs.peaks (4.12, 4.12, 69.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 30 + HB THR 30 OK 100 100 - 100 Peak 918 from cnoeabs.peaks (1.28, 4.12, 69.70 ppm; 2.95 A): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 30 + HB THR 30 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 70 + HB THR 30 OK 71 85 100 83 1.9-4.1 3.2/9019=33, 922=27...(18) Violated in 0 structures by 0.00 A. Peak 919 from cnoeabs.peaks (8.43, 4.12, 69.70 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: * H ARG 31 + HB THR 30 OK 98 100 100 98 2.4-3.9 6366/3.0=72, 6368/2.1=62...(9) Violated in 4 structures by 0.01 A. Peak 920 from cnoeabs.peaks (8.18, 1.28, 21.66 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.99: * H THR 30 + QG2 THR 30 OK 99 100 100 99 1.9-2.4 915/2.1=69, 4.0=68...(17) H THR 30 + QG2 THR 70 OK 58 85 75 90 3.9-5.7 9013/3.2=53, 6362=35...(16) HE22 GLN 71 - QG2 THR 30 far 0 100 0 - 5.9-9.0 H ARG 66 - QG2 THR 70 far 0 53 0 - 6.4-7.8 HE22 GLN 71 - QG2 THR 70 far 0 84 0 - 7.6-9.3 H ARG 66 - QG2 THR 30 far 0 71 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 921 from cnoeabs.peaks (4.03, 1.28, 21.66 ppm; 3.23 A): 4 out of 12 assignments used, quality = 1.00: * HA THR 30 + QG2 THR 30 OK 100 100 100 100 2.4-3.2 3.2=100 HA ILE 33 + QG2 THR 30 OK 88 100 95 92 2.2-4.8 3.0/7733=35, 3.2/7736=29...(18) HA THR 30 + QG2 THR 70 OK 41 85 60 80 3.4-5.6 3.0/918=23, 913=18...(18) HA2 GLY 32 + QG2 THR 30 OK 37 97 75 51 3.2-6.3 3.5/7733=31, 4.9/7734=9...(8) HA ALA 61 - QG2 THR 70 far 0 64 0 - 4.9-7.4 HA ILE 33 - QG2 THR 70 far 0 85 0 - 5.4-7.1 HA2 GLY 32 - QG2 THR 70 far 0 80 0 - 6.1-9.7 HB3 SER 24 - QG2 THR 30 far 0 60 0 - 7.2-9.1 HA PHE 74 - QG2 THR 30 far 0 100 0 - 7.3-8.4 HA PHE 74 - QG2 THR 70 far 0 84 0 - 7.4-8.1 HA ALA 61 - QG2 THR 30 far 0 83 0 - 7.8-10.5 HB3 SER 24 - QG2 THR 70 far 0 45 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 922 from cnoeabs.peaks (4.12, 1.28, 21.66 ppm; 3.06 A): 3 out of 8 assignments used, quality = 1.00: * HB THR 30 + QG2 THR 30 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 31 + QG2 THR 30 OK 80 99 95 85 3.7-5.6 3.0/6368=34, 912/3.2=20...(15) HB THR 30 + QG2 THR 70 OK 75 85 100 88 1.9-4.1 918=41, 9019/3.2=35...(18) HA ASP 73 - QG2 THR 70 far 0 85 0 - 5.5-6.4 HA ARG 31 - QG2 THR 70 far 0 83 0 - 6.4-8.4 HA ASP 73 - QG2 THR 30 far 0 100 0 - 7.5-8.6 HA LEU 62 - QG2 THR 70 far 0 71 0 - 8.3-9.9 HA TYR 60 - QG2 THR 70 far 0 68 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 923 from cnoeabs.peaks (1.28, 1.28, 21.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 30 + QG2 THR 30 OK 100 100 - 100 QG2 THR 70 + QG2 THR 70 OK 66 66 - 100 Peak 924 from cnoeabs.peaks (8.43, 1.28, 21.66 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 31 + QG2 THR 30 OK 100 100 100 100 2.4-3.7 6368=85, 919/2.1=73...(11) H ARG 31 + QG2 THR 70 OK 27 85 60 54 4.1-6.6 919/918=25, 4.6/920=15...(4) H ARG 63 - QG2 THR 70 far 0 84 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 925 from cnoeabs.peaks (8.43, 4.12, 57.52 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 31 + HA ARG 31 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 63 + HA LEU 62 OK 40 40 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 926 from cnoeabs.peaks (4.12, 4.12, 57.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 31 + HA ARG 31 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 26 26 - 100 Peak 927 from cnoeabs.peaks (1.79, 4.12, 57.52 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 31 + HA ARG 31 OK 100 100 100 100 2.3-3.0 3.0=93, 2.9/929=42...(24) HB3 ARG 31 + HA ARG 31 OK 100 100 100 100 2.6-2.9 3.0=93, 2.9/929=42...(24) HB2 ARG 66 - HA LEU 62 far 0 40 0 - 5.2-7.1 QE MET 76 - HA LEU 62 far 0 40 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 928 from cnoeabs.peaks (1.79, 4.12, 57.52 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 31 + HA ARG 31 OK 100 100 100 100 2.3-3.0 3.0=93, 2.9/929=42...(24) * HB3 ARG 31 + HA ARG 31 OK 100 100 100 100 2.6-2.9 3.0=93, 2.9/929=42...(24) HB2 ARG 66 - HA LEU 62 far 0 40 0 - 5.2-7.1 QE MET 76 - HA LEU 62 far 0 40 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 929 from cnoeabs.peaks (1.71, 4.12, 57.52 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: * HG2 ARG 31 + HA ARG 31 OK 99 100 100 99 2.0-3.6 3.9=60, 1.8/930=47...(27) HG3 ARG 63 - HA LEU 62 far 0 36 0 - 5.0-6.5 Violated in 3 structures by 0.04 A. Peak 930 from cnoeabs.peaks (1.62, 4.12, 57.52 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 31 + HA ARG 31 OK 100 100 100 100 2.0-3.8 1.8/929=78, 3.9=74...(29) HG LEU 62 + HA LEU 62 OK 36 36 100 100 2.6-3.6 4.3=55, 6832/3.0=52...(23) HG2 ARG 66 - HA LEU 62 far 2 39 5 - 4.9-7.7 HG3 ARG 66 - HA LEU 62 far 2 38 5 - 4.9-7.7 HB3 LEU 29 - HA ARG 31 far 0 68 0 - 5.6-6.7 Violated in 0 structures by 0.00 A. Peak 931 from cnoeabs.peaks (3.19, 4.12, 57.52 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HA ARG 31 OK 100 100 100 100 2.5-5.0 3.0/929=72, 3.0/930=50...(31) HD3 ARG 31 + HA ARG 31 OK 99 99 100 100 2.8-5.0 3.0/929=72, 3.0/930=50...(30) HD3 ARG 65 - HA LEU 62 poor 15 40 55 68 4.6-7.6 2194/8532=30...(7) HD2 ARG 66 - HA LEU 62 far 0 40 0 - 6.7-9.4 HD3 ARG 63 - HA LEU 62 far 0 40 0 - 7.3-8.2 Violated in 3 structures by 0.04 A. Peak 932 from cnoeabs.peaks (3.18, 4.12, 57.52 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HA ARG 31 OK 100 100 100 100 2.8-5.0 3.0/929=72, 3.0/930=50...(30) HD2 ARG 31 + HA ARG 31 OK 99 99 100 100 2.5-5.0 3.0/929=72, 3.0/930=50...(31) HD3 ARG 65 - HA LEU 62 poor 15 40 55 68 4.6-7.6 2194/8532=31...(7) HD2 ARG 66 - HA LEU 62 far 0 40 0 - 6.7-9.4 HD3 ARG 63 - HA LEU 62 far 0 40 0 - 7.3-8.2 Violated in 3 structures by 0.04 A. Peak 933 from cnoeabs.peaks (8.70, 4.12, 57.52 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA ARG 31 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 934 from cnoeabs.peaks (8.43, 1.79, 29.70 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 31 + HB2 ARG 31 OK 99 100 100 99 2.1-3.6 4.0=67, 6372/2.9=49...(16) H ARG 31 + HB3 ARG 31 OK 99 100 100 99 2.2-3.6 4.0=67, 6372/2.9=49...(16) H GLU 56 - HB3 GLU 49 far 0 62 0 - 9.1-11.0 H ASP 85 - HB3 GLU 49 far 0 40 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 935 from cnoeabs.peaks (4.12, 1.79, 29.70 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.6-2.9 3.0=100 HB THR 30 - HB2 ARG 31 far 5 99 5 - 4.4-7.1 HA3 GLY 47 - HB3 GLU 49 far 0 34 0 - 5.0-8.1 HB THR 30 - HB3 ARG 31 far 0 99 0 - 5.7-7.3 HA LYS 80 - HB3 GLU 49 far 0 34 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 936 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 * HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Peak 937 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Reference assignment not found: HB3 ARG 31 - HB2 ARG 31 Peak 938 from cnoeabs.peaks (1.71, 1.79, 29.70 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.2-3.0 2.9=97, 929/3.0=39...(28) HG2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=97, 929/3.0=39...(28) HB2 MET 42 - HB3 GLU 49 far 0 61 0 - 4.5-6.8 Violated in 0 structures by 0.00 A. Peak 939 from cnoeabs.peaks (1.62, 1.79, 29.70 ppm; 2.95 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 LYS 51 - HB3 GLU 49 far 0 52 0 - 6.6-8.0 HG LEU 20 - HB3 GLU 49 far 0 62 0 - 7.4-9.2 HB3 LEU 29 - HB3 ARG 31 far 0 68 0 - 7.5-8.6 HB3 LEU 29 - HB2 ARG 31 far 0 68 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 940 from cnoeabs.peaks (3.19, 1.79, 29.70 ppm; 3.61 A): 4 out of 5 assignments used, quality = 1.00: HD2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.0-4.2 3.5=100 * HD2 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.4-3.9 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.0-3.8 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.3-4.2 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 52 0 - 8.5-34.3 Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (3.18, 1.79, 29.70 ppm; 3.61 A): 4 out of 5 assignments used, quality = 1.00: HD3 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.0-3.8 3.5=100 * HD3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.3-4.2 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.0-4.2 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.4-3.9 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 60 0 - 8.5-34.3 Violated in 0 structures by 0.00 A. Peak 943 from cnoeabs.peaks (8.43, 1.79, 29.70 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: H ARG 31 + HB2 ARG 31 OK 99 100 100 99 2.1-3.6 4.0=67, 6372/2.9=49...(16) * H ARG 31 + HB3 ARG 31 OK 99 100 100 99 2.2-3.6 4.0=67, 6372/2.9=49...(16) H GLU 56 - HB3 GLU 49 far 0 62 0 - 9.1-11.0 H ASP 85 - HB3 GLU 49 far 0 40 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 944 from cnoeabs.peaks (4.12, 1.79, 29.70 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 * HA ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.6-2.9 3.0=100 HB THR 30 - HB2 ARG 31 far 5 99 5 - 4.4-7.1 HA3 GLY 47 - HB3 GLU 49 far 0 34 0 - 5.0-8.1 HB THR 30 - HB3 ARG 31 far 0 99 0 - 5.7-7.3 HA LYS 80 - HB3 GLU 49 far 0 34 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 945 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Reference assignment not found: HB2 ARG 31 - HB3 ARG 31 Peak 946 from cnoeabs.peaks (1.79, 1.79, 29.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 31 + HB3 ARG 31 OK 100 100 - 100 HB2 ARG 31 + HB2 ARG 31 OK 100 100 - 100 HB3 GLU 49 + HB3 GLU 49 OK 61 61 - 100 Peak 947 from cnoeabs.peaks (1.71, 1.79, 29.70 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.2-3.0 2.9=97, 929/3.0=39...(28) * HG2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=97, 929/3.0=39...(28) HB2 MET 42 - HB3 GLU 49 far 0 61 0 - 4.5-6.8 Violated in 0 structures by 0.00 A. Peak 948 from cnoeabs.peaks (1.62, 1.79, 29.70 ppm; 2.95 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 LYS 51 - HB3 GLU 49 far 0 52 0 - 6.6-8.0 HG LEU 20 - HB3 GLU 49 far 0 62 0 - 7.4-9.2 HB3 LEU 29 - HB3 ARG 31 far 0 68 0 - 7.5-8.6 HB3 LEU 29 - HB2 ARG 31 far 0 68 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 949 from cnoeabs.peaks (3.19, 1.79, 29.70 ppm; 3.61 A): 4 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.0-4.2 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.4-3.9 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.0-3.8 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.3-4.2 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 52 0 - 8.5-34.3 Violated in 0 structures by 0.00 A. Peak 950 from cnoeabs.peaks (3.18, 1.79, 29.70 ppm; 3.61 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.0-3.8 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.3-4.2 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.0-4.2 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.4-3.9 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 60 0 - 8.5-34.3 Violated in 0 structures by 0.00 A. Peak 952 from cnoeabs.peaks (8.43, 1.71, 27.05 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 31 + HG2 ARG 31 OK 100 100 100 100 3.4-4.0 6372=100, 6373/1.8=89...(17) Violated in 0 structures by 0.00 A. Peak 953 from cnoeabs.peaks (4.12, 1.71, 27.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.0-3.6 3.9=100 HB THR 30 - HG2 ARG 31 far 0 99 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 954 from cnoeabs.peaks (1.79, 1.71, 27.05 ppm; 2.79 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.2-3.0 2.9=90, 3.0/929=37...(28) HB3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=90, 3.0/929=37...(28) Violated in 0 structures by 0.00 A. Peak 955 from cnoeabs.peaks (1.79, 1.71, 27.05 ppm; 2.79 A): 2 out of 2 assignments used, quality = 1.00: HB2 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.2-3.0 2.9=90, 3.0/929=37...(28) * HB3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=90, 3.0/929=37...(28) Violated in 0 structures by 0.00 A. Peak 956 from cnoeabs.peaks (1.71, 1.71, 27.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 31 + HG2 ARG 31 OK 100 100 - 100 Peak 957 from cnoeabs.peaks (1.62, 1.71, 27.05 ppm; 2.43 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HG2 ARG 31 far 0 68 0 - 6.8-9.5 Violated in 0 structures by 0.00 A. Peak 958 from cnoeabs.peaks (3.19, 1.71, 27.05 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 31 + HG2 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 959 from cnoeabs.peaks (3.18, 1.71, 27.05 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 31 + HG2 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 960 from cnoeabs.peaks (8.70, 1.71, 27.05 ppm; 5.99 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HG2 ARG 31 OK 100 100 100 100 3.0-5.5 3.6/929=98, 6382=85...(8) Violated in 0 structures by 0.00 A. Peak 961 from cnoeabs.peaks (8.43, 1.62, 27.05 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 31 + HG3 ARG 31 OK 100 100 100 100 2.9-4.2 6373=100, 6372/1.8=91...(16) H ARG 63 + HG LEU 62 OK 84 84 100 100 2.1-4.6 6846=97, 6842/6832=72...(12) H GLU 56 - HG LEU 62 far 0 84 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 962 from cnoeabs.peaks (4.12, 1.62, 27.05 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 31 + HG3 ARG 31 OK 100 100 100 100 2.0-3.8 3.9=100 HA LEU 62 + HG LEU 62 OK 59 59 100 100 2.6-3.6 4.3=85, 3.0/6832=66...(23) HA TYR 60 - HG LEU 62 poor 11 55 20 - 4.3-6.7 HB THR 30 - HG3 ARG 31 far 5 99 5 - 5.3-7.9 HA ASP 73 - HG LEU 62 far 0 82 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 963 from cnoeabs.peaks (1.79, 1.62, 27.05 ppm; 2.81 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 31 + HG3 ARG 31 OK 99 100 100 99 2.2-3.0 2.9=92, 955/1.8=33...(25) HB3 ARG 31 + HG3 ARG 31 OK 99 100 100 99 2.3-2.9 2.9=92, 955/1.8=33...(25) HB2 ARG 66 - HG LEU 62 far 0 84 0 - 6.3-9.6 QE MET 76 - HG LEU 62 far 0 84 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 964 from cnoeabs.peaks (1.79, 1.62, 27.05 ppm; 2.81 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 31 + HG3 ARG 31 OK 99 100 100 99 2.2-3.0 2.9=92, 955/1.8=33...(25) * HB3 ARG 31 + HG3 ARG 31 OK 99 100 100 99 2.3-2.9 2.9=92, 955/1.8=33...(25) HB2 ARG 66 - HG LEU 62 far 0 84 0 - 6.3-9.6 QE MET 76 - HG LEU 62 far 0 84 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 965 from cnoeabs.peaks (1.71, 1.62, 27.05 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 31 + HG3 ARG 31 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 63 - HG LEU 62 far 0 78 0 - 5.0-7.5 Violated in 0 structures by 0.00 A. Peak 966 from cnoeabs.peaks (1.62, 1.62, 27.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 31 + HG3 ARG 31 OK 100 100 - 100 HG LEU 62 + HG LEU 62 OK 78 78 - 100 Peak 967 from cnoeabs.peaks (3.19, 1.62, 27.05 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HG3 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 31 + HG3 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 ARG 63 - HG LEU 62 far 0 84 0 - 5.5-9.2 HD3 ARG 65 - HG LEU 62 far 0 83 0 - 6.5-10.3 HD2 ARG 66 - HG LEU 62 far 0 83 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 968 from cnoeabs.peaks (3.18, 1.62, 27.05 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HG3 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 31 + HG3 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 ARG 63 - HG LEU 62 far 0 83 0 - 5.5-9.2 HD3 ARG 65 - HG LEU 62 far 0 84 0 - 6.5-10.3 HD2 ARG 66 - HG LEU 62 far 0 83 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 969 from cnoeabs.peaks (8.70, 1.62, 27.05 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HG3 ARG 31 OK 100 100 100 100 2.3-6.0 960/1.8=93, 4.7/6373=89...(8) Violated in 0 structures by 0.00 A. Peak 970 from cnoeabs.peaks (8.43, 3.19, 43.26 ppm; 5.47 A): 4 out of 5 assignments used, quality = 1.00: * H ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.4-5.7 6372/3.0=93, 6373/3.0=92...(17) H ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.4-5.8 6372/3.0=93, 6373/3.0=92...(18) H ARG 63 + HD3 ARG 63 OK 79 79 100 100 3.9-4.9 6853/3.0=98, 6852/3.0=98...(15) H ARG 63 + HD3 ARG 65 OK 65 96 75 91 5.8-8.1 8510/6889=65, 6855=37...(6) H ARG 63 - HD2 ARG 66 far 8 77 10 - 6.5-10.3 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (4.12, 3.19, 43.26 ppm; 4.43 A): 4 out of 12 assignments used, quality = 1.00: * HA ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.5-5.0 929/3.0=83, 930/3.0=58...(31) HA ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.8-5.0 929/3.0=83, 930/3.0=58...(30) HA TYR 60 + HD3 ARG 63 OK 51 51 100 99 3.6-4.8 8493/1.8=65, 8412/3.0=45...(14) HA LEU 62 + HD3 ARG 65 OK 29 71 55 74 4.6-7.6 8465/6889=37...(7) HB THR 30 - HD3 ARG 31 poor 19 97 35 56 4.6-9.3 919/6.0=34, 2.1/8656=13...(6) HB THR 30 - HD2 ARG 31 far 15 99 15 - 5.3-9.2 HA ASP 73 - HD2 ARG 66 far 11 76 15 - 4.8-10.4 HA TYR 60 - HD2 ARG 66 far 0 50 0 - 6.1-10.4 HA LEU 62 - HD2 ARG 66 far 0 54 0 - 6.7-9.4 HA LEU 62 - HD3 ARG 63 far 0 55 0 - 7.3-8.2 HB THR 30 - HD2 ARG 66 far 0 76 0 - 7.4-9.6 HA TYR 60 - HD3 ARG 65 far 0 67 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (1.79, 3.19, 43.26 ppm; 3.34 A): 5 out of 10 assignments used, quality = 1.00: HB3 ARG 31 + HD2 ARG 31 OK 99 100 100 99 2.0-4.2 3.5=83, 954/3.0=31...(21) * HB2 ARG 31 + HD2 ARG 31 OK 99 100 100 99 2.4-3.9 3.5=83, 954/3.0=31...(21) HB3 ARG 31 + HD3 ARG 31 OK 98 99 100 99 2.0-3.8 3.5=83, 954/3.0=31...(21) HB2 ARG 31 + HD3 ARG 31 OK 98 99 100 99 2.3-4.2 3.5=83, 954/3.0=31...(21) HB2 ARG 66 + HD2 ARG 66 OK 73 77 100 95 2.1-4.0 3.7=73, 8525/2.9=30...(15) QE MET 76 - HD2 ARG 66 far 0 77 0 - 6.2-13.2 QE MET 76 - HD3 ARG 63 far 0 80 0 - 6.4-11.9 HB2 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.4-8.4 HB2 ARG 66 - HD3 ARG 63 far 0 80 0 - 9.4-11.7 QE MET 76 - HD3 ARG 65 far 0 96 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 973 from cnoeabs.peaks (1.79, 3.19, 43.26 ppm; 3.34 A): 5 out of 10 assignments used, quality = 1.00: * HB3 ARG 31 + HD2 ARG 31 OK 99 100 100 99 2.0-4.2 3.5=83, 954/3.0=31...(21) HB2 ARG 31 + HD2 ARG 31 OK 99 100 100 99 2.4-3.9 3.5=83, 954/3.0=31...(21) HB3 ARG 31 + HD3 ARG 31 OK 98 99 100 99 2.0-3.8 3.5=83, 954/3.0=31...(21) HB2 ARG 31 + HD3 ARG 31 OK 98 99 100 99 2.3-4.2 3.5=83, 954/3.0=31...(21) HB2 ARG 66 + HD2 ARG 66 OK 73 77 100 95 2.1-4.0 3.7=73, 8525/2.9=30...(15) QE MET 76 - HD2 ARG 66 far 0 77 0 - 6.2-13.2 QE MET 76 - HD3 ARG 63 far 0 80 0 - 6.4-11.9 HB2 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.4-8.4 HB2 ARG 66 - HD3 ARG 63 far 0 80 0 - 9.4-11.7 QE MET 76 - HD3 ARG 65 far 0 96 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 974 from cnoeabs.peaks (1.71, 3.19, 43.26 ppm; 3.17 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 63 + HD3 ARG 63 OK 73 73 100 100 2.5-2.9 3.0=100 HG3 ARG 63 - HD3 ARG 65 far 0 91 0 - 5.4-9.4 HG3 ARG 63 - HD2 ARG 66 far 0 71 0 - 6.7-11.8 HB2 MET 76 - HD2 ARG 66 far 0 73 0 - 7.0-12.7 HD3 LYS 80 - HD3 ARG 63 far 0 76 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 975 from cnoeabs.peaks (1.62, 3.19, 43.26 ppm; 3.65 A): 4 out of 14 assignments used, quality = 1.00: * HG3 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 66 + HD2 ARG 66 OK 75 75 100 100 2.3-3.0 3.0=100 HG3 ARG 66 + HD2 ARG 66 OK 73 73 100 100 2.4-3.0 3.0=100 HG2 ARG 66 - HD3 ARG 65 far 14 94 15 - 4.8-7.7 HG3 ARG 66 - HD3 ARG 65 far 0 93 0 - 5.4-9.3 HG LEU 62 - HD3 ARG 63 far 0 73 0 - 5.5-9.2 HB3 LEU 29 - HD3 ARG 31 far 0 65 0 - 5.9-10.5 HB3 LEU 29 - HD2 ARG 31 far 0 68 0 - 6.2-10.5 HG LEU 62 - HD3 ARG 65 far 0 91 0 - 6.5-10.3 HG LEU 62 - HD2 ARG 66 far 0 71 0 - 8.0-11.3 HB3 MET 76 - HD2 ARG 66 far 0 74 0 - 8.1-13.8 HG3 ARG 66 - HD3 ARG 63 far 0 75 0 - 9.0-12.6 HG2 ARG 66 - HD3 ARG 63 far 0 77 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 976 from cnoeabs.peaks (3.19, 3.19, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HD2 ARG 31 OK 100 100 - 100 HD3 ARG 31 + HD3 ARG 31 OK 96 96 - 100 HD3 ARG 65 + HD3 ARG 65 OK 95 95 - 100 HD3 ARG 63 + HD3 ARG 63 OK 79 79 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Peak 977 from cnoeabs.peaks (3.18, 3.19, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 31 + HD3 ARG 31 OK 99 99 - 100 HD2 ARG 31 + HD2 ARG 31 OK 99 99 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD3 ARG 63 + HD3 ARG 63 OK 78 78 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Reference assignment not found: HD3 ARG 31 - HD2 ARG 31 Peak 979 from cnoeabs.peaks (8.43, 3.18, 43.26 ppm; 5.47 A): 4 out of 5 assignments used, quality = 1.00: * H ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.4-5.8 6372/3.0=93, 6373/3.0=92...(18) H ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.4-5.7 6372/3.0=93, 6373/3.0=92...(17) H ARG 63 + HD3 ARG 63 OK 78 78 100 100 3.9-4.9 6853/3.0=98, 6852/3.0=98...(15) H ARG 63 + HD3 ARG 65 OK 66 96 75 91 5.8-8.1 8510/6889=66, 6855=36...(6) H ARG 63 - HD2 ARG 66 far 8 77 10 - 6.5-10.3 Violated in 0 structures by 0.00 A. Peak 980 from cnoeabs.peaks (4.12, 3.18, 43.26 ppm; 4.43 A): 5 out of 12 assignments used, quality = 1.00: * HA ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.8-5.0 929/3.0=83, 930/3.0=58...(30) HA ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.5-5.0 929/3.0=83, 930/3.0=58...(31) HA TYR 60 + HD3 ARG 63 OK 50 51 100 99 3.6-4.8 8493/1.8=65, 8412/3.0=45...(14) HA LEU 62 + HD3 ARG 65 OK 29 72 55 74 4.6-7.6 8465/6889=37...(7) HB THR 30 + HD3 ARG 31 OK 20 99 35 58 4.6-9.3 919/6.0=34, 2.1/8656=15...(6) HB THR 30 - HD2 ARG 31 far 15 97 15 - 5.3-9.2 HA ASP 73 - HD2 ARG 66 far 11 76 15 - 4.8-10.4 HA TYR 60 - HD2 ARG 66 far 0 50 0 - 6.1-10.4 HA LEU 62 - HD2 ARG 66 far 0 54 0 - 6.7-9.4 HA LEU 62 - HD3 ARG 63 far 0 55 0 - 7.3-8.2 HB THR 30 - HD2 ARG 66 far 0 76 0 - 7.4-9.6 HA TYR 60 - HD3 ARG 65 far 0 67 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 981 from cnoeabs.peaks (1.79, 3.18, 43.26 ppm; 3.34 A): 5 out of 10 assignments used, quality = 1.00: HB3 ARG 31 + HD3 ARG 31 OK 99 100 100 99 2.0-3.8 3.5=83, 954/3.0=31...(21) * HB2 ARG 31 + HD3 ARG 31 OK 99 100 100 99 2.3-4.2 3.5=83, 954/3.0=31...(21) HB3 ARG 31 + HD2 ARG 31 OK 98 99 100 99 2.0-4.2 3.5=83, 954/3.0=31...(21) HB2 ARG 31 + HD2 ARG 31 OK 98 99 100 99 2.4-3.9 3.5=83, 954/3.0=31...(21) HB2 ARG 66 + HD2 ARG 66 OK 73 77 100 95 2.1-4.0 3.7=73, 8525/2.9=30...(15) QE MET 76 - HD2 ARG 66 far 0 77 0 - 6.2-13.2 QE MET 76 - HD3 ARG 63 far 0 79 0 - 6.4-11.9 HB2 ARG 66 - HD3 ARG 65 far 0 97 0 - 6.4-8.4 HB2 ARG 66 - HD3 ARG 63 far 0 79 0 - 9.4-11.7 QE MET 76 - HD3 ARG 65 far 0 97 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 982 from cnoeabs.peaks (1.79, 3.18, 43.26 ppm; 3.34 A): 5 out of 10 assignments used, quality = 1.00: * HB3 ARG 31 + HD3 ARG 31 OK 99 100 100 99 2.0-3.8 3.5=83, 954/3.0=31...(21) HB2 ARG 31 + HD3 ARG 31 OK 99 100 100 99 2.3-4.2 3.5=83, 954/3.0=31...(21) HB3 ARG 31 + HD2 ARG 31 OK 98 99 100 99 2.0-4.2 3.5=83, 954/3.0=31...(21) HB2 ARG 31 + HD2 ARG 31 OK 98 99 100 99 2.4-3.9 3.5=83, 954/3.0=31...(21) HB2 ARG 66 + HD2 ARG 66 OK 73 77 100 95 2.1-4.0 3.7=73, 8525/2.9=30...(15) QE MET 76 - HD2 ARG 66 far 0 77 0 - 6.2-13.2 QE MET 76 - HD3 ARG 63 far 0 79 0 - 6.4-11.9 HB2 ARG 66 - HD3 ARG 65 far 0 97 0 - 6.4-8.4 HB2 ARG 66 - HD3 ARG 63 far 0 79 0 - 9.4-11.7 QE MET 76 - HD3 ARG 65 far 0 97 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 983 from cnoeabs.peaks (1.71, 3.18, 43.26 ppm; 3.17 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 63 + HD3 ARG 63 OK 72 72 100 100 2.5-2.9 3.0=100 HG3 ARG 63 - HD3 ARG 65 far 0 91 0 - 5.4-9.4 HG3 ARG 63 - HD2 ARG 66 far 0 71 0 - 6.7-11.8 HB2 MET 76 - HD2 ARG 66 far 0 73 0 - 7.0-12.7 HD3 LYS 80 - HD3 ARG 63 far 0 75 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 984 from cnoeabs.peaks (1.62, 3.18, 43.26 ppm; 3.65 A): 4 out of 14 assignments used, quality = 1.00: * HG3 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 66 + HD2 ARG 66 OK 75 75 100 100 2.3-3.0 3.0=100 HG3 ARG 66 + HD2 ARG 66 OK 73 73 100 100 2.4-3.0 3.0=100 HG2 ARG 66 - HD3 ARG 65 far 14 95 15 - 4.8-7.7 HG3 ARG 66 - HD3 ARG 65 far 0 93 0 - 5.4-9.3 HG LEU 62 - HD3 ARG 63 far 0 72 0 - 5.5-9.2 HB3 LEU 29 - HD3 ARG 31 far 0 68 0 - 5.9-10.5 HB3 LEU 29 - HD2 ARG 31 far 0 65 0 - 6.2-10.5 HG LEU 62 - HD3 ARG 65 far 0 91 0 - 6.5-10.3 HG LEU 62 - HD2 ARG 66 far 0 71 0 - 8.0-11.3 HB3 MET 76 - HD2 ARG 66 far 0 74 0 - 8.1-13.8 HG3 ARG 66 - HD3 ARG 63 far 0 75 0 - 9.0-12.6 HG2 ARG 66 - HD3 ARG 63 far 0 76 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 985 from cnoeabs.peaks (3.19, 3.18, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 31 + HD3 ARG 31 OK 99 99 - 100 HD2 ARG 31 + HD2 ARG 31 OK 99 99 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD3 ARG 63 + HD3 ARG 63 OK 78 78 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Reference assignment not found: HD2 ARG 31 - HD3 ARG 31 Peak 986 from cnoeabs.peaks (3.18, 3.18, 43.26 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HD3 ARG 31 OK 100 100 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD2 ARG 31 + HD2 ARG 31 OK 96 96 - 100 HD3 ARG 63 + HD3 ARG 63 OK 78 78 - 100 HD2 ARG 66 + HD2 ARG 66 OK 77 77 - 100 Peak 988 from cnoeabs.peaks (8.70, 4.02, 45.18 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA2 GLY 32 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 989 from cnoeabs.peaks (4.02, 4.02, 45.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 32 + HA2 GLY 32 OK 100 100 - 100 HA3 GLY 44 + HA3 GLY 44 OK 86 86 - 100 Peak 990 from cnoeabs.peaks (3.78, 4.02, 45.18 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 32 + HA2 GLY 32 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 35 - HA2 GLY 32 far 0 65 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 991 from cnoeabs.peaks (7.26, 4.02, 45.18 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 33 + HA2 GLY 32 OK 100 100 100 100 2.5-3.4 3.5=100 QE PHE 74 - HA2 GLY 32 far 0 78 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 992 from cnoeabs.peaks (8.70, 3.78, 45.18 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA3 GLY 32 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 993 from cnoeabs.peaks (4.02, 3.78, 45.18 ppm; 2.70 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 32 + HA3 GLY 32 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 33 - HA3 GLY 32 far 0 97 0 - 4.5-4.9 HA THR 30 - HA3 GLY 32 far 0 97 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 994 from cnoeabs.peaks (3.78, 3.78, 45.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA3 GLY 32 OK 100 100 - 100 Peak 995 from cnoeabs.peaks (7.26, 3.78, 45.18 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 33 + HA3 GLY 32 OK 100 100 100 100 3.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 996 from cnoeabs.peaks (7.26, 4.03, 61.08 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 33 + HA ILE 33 OK 100 100 100 100 2.7-2.8 3.0=100 QE PHE 74 - HA ILE 33 far 0 78 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 997 from cnoeabs.peaks (4.03, 4.03, 61.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 33 + HA ILE 33 OK 100 100 - 100 Peak 998 from cnoeabs.peaks (1.90, 4.03, 61.08 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 33 + HA ILE 33 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 GLN 71 + HA ILE 33 OK 75 81 100 93 3.3-4.6 1.8/7721=48, 3.0/7720=24...(14) HB3 ARG 36 - HA ILE 33 far 0 76 0 - 8.3-9.3 HB3 GLU 72 - HA ILE 33 far 0 71 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 999 from cnoeabs.peaks (0.67, 4.03, 61.08 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + HA ILE 33 OK 100 100 100 100 2.9-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 1000 from cnoeabs.peaks (1.11, 4.03, 61.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 33 + HA ILE 33 OK 100 100 100 100 2.2-3.5 4.2=81, 2.1/1002=76...(24) QG1 VAL 53 - HA ILE 33 far 0 83 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (1.51, 4.03, 61.08 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 33 + HA ILE 33 OK 100 100 100 100 2.1-3.5 4.2=86, 2.1/1002=79...(22) Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (0.91, 4.03, 61.08 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 33 + HA ILE 33 OK 100 100 100 100 2.1-3.7 4.2=64, 2.1/1000=61...(23) QD1 LEU 41 - HA ILE 33 far 0 97 0 - 8.2-9.2 Violated in 13 structures by 0.06 A. Peak 1003 from cnoeabs.peaks (9.21, 4.03, 61.08 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HA ILE 33 OK 100 100 100 100 2.2-2.3 6402=100, 6404/3.2=32...(11) Violated in 0 structures by 0.00 A. Peak 1004 from cnoeabs.peaks (7.26, 1.90, 37.79 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 33 + HB ILE 33 OK 100 100 100 100 2.1-2.1 6394=100, 6395/2.1=61...(17) QE PHE 74 - HB ILE 33 far 0 78 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 1005 from cnoeabs.peaks (4.03, 1.90, 37.79 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 33 + HB ILE 33 OK 100 100 100 100 2.7-2.9 3.0=100 HA THR 30 + HB ILE 33 OK 54 100 55 98 4.6-5.7 3.2/7735=27, 3.0/7693=26...(31) HA2 GLY 32 - HB ILE 33 poor 18 97 25 75 4.5-5.4 3.5/6394=60, 1013/2.1=14...(6) HB3 SER 24 - HB ILE 33 far 0 60 0 - 6.9-9.0 HA PHE 74 - HB ILE 33 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1006 from cnoeabs.peaks (1.90, 1.90, 37.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 33 + HB ILE 33 OK 100 100 - 100 Peak 1007 from cnoeabs.peaks (0.67, 1.90, 37.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + HB ILE 33 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1008 from cnoeabs.peaks (1.11, 1.90, 37.79 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 33 + HB ILE 33 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 53 - HB ILE 33 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1009 from cnoeabs.peaks (1.51, 1.90, 37.79 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 33 + HB ILE 33 OK 100 100 100 100 2.3-2.6 3.0=100 HG LEU 17 - HB ILE 33 far 0 92 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1010 from cnoeabs.peaks (0.91, 1.90, 37.79 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 33 + HB ILE 33 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 41 - HB ILE 33 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1011 from cnoeabs.peaks (9.21, 1.90, 37.79 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HB ILE 33 OK 100 100 100 100 4.1-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 1012 from cnoeabs.peaks (7.26, 0.67, 17.08 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 33 + QG2 ILE 33 OK 100 100 100 100 3.1-3.4 6395=100, 6394/2.1=88...(19) QE PHE 74 + QG2 ILE 33 OK 69 78 100 88 4.0-5.0 8758/3.3=27, 2.2/7708=25...(15) HD22 ASN 28 - QG2 ILE 33 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1013 from cnoeabs.peaks (4.03, 0.67, 17.08 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 33 + QG2 ILE 33 OK 100 100 100 100 2.9-3.1 3.2=100 HA2 GLY 32 + QG2 ILE 33 OK 28 97 40 71 4.6-5.8 3.5/6395=56, 1.8/7716=19...(5) HB3 SER 24 - QG2 ILE 33 far 9 60 15 - 4.6-6.1 HA THR 30 - QG2 ILE 33 far 0 100 0 - 5.6-6.6 HA PHE 74 - QG2 ILE 33 far 0 100 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 1014 from cnoeabs.peaks (1.90, 0.67, 17.08 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 33 + QG2 ILE 33 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 71 - QG2 ILE 33 far 0 81 0 - 5.3-6.1 HB3 ARG 36 - QG2 ILE 33 far 0 76 0 - 6.0-7.1 QE MET 42 - QG2 ILE 33 far 0 99 0 - 7.9-9.4 HB2 ARG 25 - QG2 ILE 33 far 0 87 0 - 8.3-10.9 HB3 GLU 72 - QG2 ILE 33 far 0 71 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1015 from cnoeabs.peaks (0.67, 0.67, 17.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + QG2 ILE 33 OK 100 100 - 100 Peak 1016 from cnoeabs.peaks (1.11, 0.67, 17.08 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 33 + QG2 ILE 33 OK 100 100 100 100 2.4-3.2 3.2=100 QG1 VAL 53 - QG2 ILE 33 far 0 83 0 - 6.7-8.3 HG3 ARG 16 - QG2 ILE 33 far 0 87 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1017 from cnoeabs.peaks (1.51, 0.67, 17.08 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 33 + QG2 ILE 33 OK 100 100 100 100 2.4-3.2 3.2=100 HG LEU 17 - QG2 ILE 33 far 0 92 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 1018 from cnoeabs.peaks (0.91, 0.67, 17.08 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 33 + QG2 ILE 33 OK 100 100 100 100 1.9-2.1 3.3=100 QD1 LEU 41 - QG2 ILE 33 far 0 97 0 - 6.9-7.7 QG1 VAL 78 - QG2 ILE 33 far 0 100 0 - 8.8-10.2 QD1 ILE 19 - QG2 ILE 33 far 0 85 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1019 from cnoeabs.peaks (9.21, 0.67, 17.08 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + QG2 ILE 33 OK 100 100 100 100 2.4-3.0 6404=100, 6402/3.2=78...(10) Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (7.26, 1.11, 28.83 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 33 + HG12 ILE 33 OK 100 100 100 100 3.3-4.4 6396=100, 6397/1.8=89...(12) QE PHE 74 + HG12 ILE 33 OK 35 78 50 90 4.2-6.3 8758/2.1=42, ~7706=28...(12) QE PHE 74 - HG3 ARG 16 far 0 56 0 - 8.6-12.2 QE PHE 74 - HG13 ILE 19 far 0 73 0 - 9.1-10.3 HD22 ASN 28 - HG12 ILE 33 far 0 100 0 - 9.3-14.7 Violated in 12 structures by 0.06 A. Peak 1021 from cnoeabs.peaks (4.03, 1.11, 28.83 ppm; 3.93 A): 2 out of 11 assignments used, quality = 1.00: * HA ILE 33 + HG12 ILE 33 OK 100 100 100 100 2.2-3.5 1000=100, 1002/2.1=78...(25) HA THR 30 + HG12 ILE 33 OK 35 100 35 100 4.9-7.4 ~7646=36, 3.2/7409=33...(30) HA ALA 48 - HG13 ILE 19 far 0 95 0 - 5.7-9.0 HA2 GLY 32 - HG12 ILE 33 far 0 97 0 - 5.8-7.3 HD3 PRO 11 - HG13 ILE 19 far 0 97 0 - 5.9-14.0 HD3 PRO 11 - HG3 ARG 16 far 0 80 0 - 6.3-12.1 HA PHE 74 - HG12 ILE 33 far 0 100 0 - 6.6-8.0 HB3 SER 24 - HG12 ILE 33 far 0 60 0 - 7.0-9.2 HA3 GLY 44 - HG3 ARG 16 far 0 54 0 - 7.6-11.6 HA ALA 48 - HG3 ARG 16 far 0 77 0 - 9.3-12.9 HB3 SER 24 - HG13 ILE 19 far 0 55 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1022 from cnoeabs.peaks (1.90, 1.11, 28.83 ppm; 3.55 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 33 + HG12 ILE 33 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 71 + HG12 ILE 33 OK 60 81 75 99 3.6-5.9 3.0/8681=38, ~7729=33...(22) HB3 PRO 11 - HG3 ARG 16 poor 14 74 30 65 4.0-9.6 7290/6093=24, 8566=23...(13) HB3 PRO 11 - HG13 ILE 19 poor 13 92 25 57 3.7-12.9 ~7404=32, 8566=21...(8) QE MET 42 - HG3 ARG 16 poor 12 77 40 39 3.3-6.9 7288/3.0=14, 8005/4.0=7...(9) QE MET 42 - HG13 ILE 19 far 0 95 0 - 6.9-9.0 HB3 GLU 72 - HG12 ILE 33 far 0 71 0 - 8.0-10.2 HB2 PRO 43 - HG3 ARG 16 far 0 77 0 - 8.3-10.9 QE MET 82 - HG3 ARG 16 far 0 58 0 - 8.4-11.5 HB3 ARG 36 - HG12 ILE 33 far 0 76 0 - 8.4-11.0 HB3 ARG 36 - HG3 ARG 16 far 0 54 0 - 8.9-11.2 QE MET 42 - HG12 ILE 33 far 0 99 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 1023 from cnoeabs.peaks (0.67, 1.11, 28.83 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 33 + HG12 ILE 33 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 33 - HG3 ARG 16 far 0 80 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1024 from cnoeabs.peaks (1.11, 1.11, 28.83 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 33 + HG12 ILE 33 OK 100 100 - 100 HG13 ILE 19 + HG13 ILE 19 OK 95 95 - 100 HG3 ARG 16 + HG3 ARG 16 OK 63 63 - 100 Peak 1025 from cnoeabs.peaks (1.51, 1.11, 28.83 ppm; 2.65 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 33 + HG12 ILE 33 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 15 - HG13 ILE 19 far 0 97 0 - 4.5-6.4 QB ALA 15 - HG3 ARG 16 far 0 80 0 - 4.5-6.1 HG LEU 17 - HG3 ARG 16 far 0 68 0 - 5.9-8.9 HG LEU 17 - HG13 ILE 19 far 0 87 0 - 6.3-8.9 HG LEU 17 - HG12 ILE 33 far 0 92 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1026 from cnoeabs.peaks (0.91, 1.11, 28.83 ppm; 3.10 A): 2 out of 8 assignments used, quality = 1.00: * QD1 ILE 33 + HG12 ILE 33 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 19 + HG13 ILE 19 OK 79 79 100 100 2.1-2.1 2.1=100 QD1 ILE 19 - HG3 ARG 16 far 9 61 15 - 4.0-5.9 QG1 VAL 78 - HG3 ARG 16 far 0 80 0 - 6.6-9.6 QD1 LEU 41 - HG12 ILE 33 far 0 97 0 - 7.2-9.6 QD1 LEU 41 - HG3 ARG 16 far 0 74 0 - 7.7-10.3 QG1 VAL 78 - HG13 ILE 19 far 0 97 0 - 9.7-12.4 QG1 VAL 78 - HG12 ILE 33 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1027 from cnoeabs.peaks (9.21, 1.11, 28.83 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HG12 ILE 33 OK 100 100 100 100 2.5-4.5 6405=100, 6406/1.8=90...(13) Violated in 0 structures by 0.00 A. Peak 1028 from cnoeabs.peaks (7.26, 1.51, 28.83 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 33 + HG13 ILE 33 OK 100 100 100 100 3.4-4.1 6397=100, 6394/3.0=80...(14) QE PHE 74 + HG13 ILE 33 OK 21 78 30 89 4.6-6.7 8758/2.1=38, ~7706=25...(12) HD22 ASN 28 - HG13 ILE 33 far 0 100 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 1029 from cnoeabs.peaks (4.03, 1.51, 28.83 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 33 + HG13 ILE 33 OK 100 100 100 100 2.1-3.5 1001=100, 1002/2.1=79...(22) HA THR 30 + HG13 ILE 33 OK 45 100 45 100 5.0-5.9 3.0/7656=45, ~7646=37...(29) HA2 GLY 32 - HG13 ILE 33 far 0 97 0 - 5.7-7.1 HB3 SER 24 - HG13 ILE 33 far 0 60 0 - 5.7-9.7 HA PHE 74 - HG13 ILE 33 far 0 100 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 1030 from cnoeabs.peaks (1.90, 1.51, 28.83 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 33 + HG13 ILE 33 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 GLN 71 + HG13 ILE 33 OK 68 81 85 100 3.4-6.5 ~7729=35, 3.0/7726=35...(25) HB3 GLU 72 - HG13 ILE 33 far 0 71 0 - 8.0-10.5 HB3 ARG 36 - HG13 ILE 33 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1031 from cnoeabs.peaks (0.67, 1.51, 28.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 33 + HG13 ILE 33 OK 100 100 100 100 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1032 from cnoeabs.peaks (1.11, 1.51, 28.83 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 33 + HG13 ILE 33 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 53 - HG13 ILE 33 far 0 83 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 1033 from cnoeabs.peaks (1.51, 1.51, 28.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 33 + HG13 ILE 33 OK 100 100 - 100 Peak 1034 from cnoeabs.peaks (0.91, 1.51, 28.83 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 33 + HG13 ILE 33 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 - HG13 ILE 33 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1035 from cnoeabs.peaks (9.21, 1.51, 28.83 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HG13 ILE 33 OK 100 100 100 100 3.6-4.5 6406=100, 6405/1.8=79...(11) Violated in 3 structures by 0.00 A. Peak 1036 from cnoeabs.peaks (7.26, 0.91, 13.91 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 33 + QD1 ILE 33 OK 100 100 100 100 4.2-4.3 6398=82, 6397/2.1=73...(14) QE PHE 74 + QD1 ILE 33 OK 71 78 100 91 2.6-4.2 2.2/7706=39, 8758=35...(13) QE PHE 74 - QD1 ILE 19 far 0 34 0 - 7.5-9.0 HD22 ASN 28 - QD1 ILE 33 far 0 100 0 - 7.6-11.4 H ALA 79 - QD1 ILE 33 far 0 65 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1037 from cnoeabs.peaks (4.03, 0.91, 13.91 ppm; 3.68 A): 3 out of 10 assignments used, quality = 1.00: * HA ILE 33 + QD1 ILE 33 OK 100 100 100 100 2.1-3.7 1002=100, 1000/2.1=63...(23) HA PHE 74 + QD1 ILE 33 OK 54 100 85 63 4.5-5.2 3.7/7706=26, 5.6/8758=21...(7) HA THR 30 + QD1 ILE 33 OK 35 100 35 100 4.7-6.4 3.0/7646=59, 3.0/7653=49...(27) HA ALA 48 - QD1 ILE 19 poor 13 50 25 - 4.2-7.0 HD3 PRO 11 - QD1 ILE 19 poor 8 52 40 39 3.4-11.0 2.3/7404=15, ~8566=12...(7) HB3 SER 24 - QD1 ILE 33 far 6 60 10 - 4.5-6.1 HA2 GLY 32 - QD1 ILE 33 far 0 97 0 - 6.1-7.0 HA3 GLY 44 - QD1 ILE 19 far 0 33 0 - 7.8-11.7 HA ALA 61 - QD1 ILE 33 far 0 83 0 - 8.4-10.1 HB3 SER 24 - QD1 ILE 19 far 0 25 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1038 from cnoeabs.peaks (1.90, 0.91, 13.91 ppm; 3.37 A): 2 out of 11 assignments used, quality = 1.00: * HB ILE 33 + QD1 ILE 33 OK 100 100 100 100 2.4-3.2 3.2=100 HB2 GLN 71 + QD1 ILE 33 OK 44 81 55 99 3.7-5.1 3.0/8682=49, 1.8/7729=42...(24) HB3 PRO 11 - QD1 ILE 19 poor 16 47 65 53 1.9-9.8 8565/7277=22...(9) QE MET 42 - QD1 ILE 19 poor 15 50 30 - 4.7-6.7 HB3 ARG 36 - QD1 ILE 33 far 0 76 0 - 6.9-9.0 HB3 GLU 72 - QD1 ILE 33 far 0 71 0 - 7.0-8.3 QE MET 42 - QD1 ILE 33 far 0 99 0 - 7.5-8.9 QE MET 82 - QD1 ILE 19 far 0 36 0 - 8.2-10.6 HB2 GLU 56 - QD1 ILE 33 far 0 85 0 - 9.3-11.3 HB VAL 67 - QD1 ILE 33 far 0 100 0 - 9.4-11.0 HB2 ARG 25 - QD1 ILE 33 far 0 87 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1039 from cnoeabs.peaks (0.67, 0.91, 13.91 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 33 + QD1 ILE 33 OK 100 100 100 100 1.9-2.1 3.3=100 QG2 ILE 33 - QD1 ILE 19 far 0 52 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1040 from cnoeabs.peaks (1.11, 0.91, 13.91 ppm; 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 33 + QD1 ILE 33 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 19 + QD1 ILE 19 OK 50 50 100 100 2.1-2.1 2.1=100 HG3 ARG 16 - QD1 ILE 19 far 6 40 15 - 4.0-5.9 QG1 VAL 53 - QD1 ILE 33 far 0 83 0 - 5.2-7.0 QG1 VAL 53 - QD1 ILE 19 far 0 37 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 1041 from cnoeabs.peaks (1.51, 0.91, 13.91 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 33 + QD1 ILE 33 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 15 + QD1 ILE 19 OK 36 52 100 69 3.2-4.5 7277=31, 4.9/8719=21...(11) HG LEU 17 - QD1 ILE 19 far 0 43 0 - 6.7-7.8 HG LEU 17 - QD1 ILE 33 far 0 92 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 1042 from cnoeabs.peaks (0.91, 0.91, 13.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 33 + QD1 ILE 33 OK 100 100 - 100 QD1 ILE 19 + QD1 ILE 19 OK 38 38 - 100 Peak 1043 from cnoeabs.peaks (9.21, 0.91, 13.91 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + QD1 ILE 33 OK 100 100 100 100 1.9-4.2 6407=100, 6402/1002=85...(12) Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (9.21, 4.82, 50.55 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HA ASN 34 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1045 from cnoeabs.peaks (4.82, 4.82, 50.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 34 + HA ASN 34 OK 100 100 - 100 Peak 1046 from cnoeabs.peaks (2.98, 4.82, 50.55 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + HA ASN 34 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1048 from cnoeabs.peaks (7.73, 4.82, 50.55 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + HA ASN 34 OK 100 100 100 100 1.9-4.2 1.7/1049=94, 4.5=87...(6) Violated in 0 structures by 0.00 A. Peak 1049 from cnoeabs.peaks (7.00, 4.82, 50.55 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.87: * HD22 ASN 34 + HA ASN 34 OK 87 100 100 87 1.9-3.8 1.7/1048=50, 4.5=46...(6) Violated in 14 structures by 0.05 A. Peak 1050 from cnoeabs.peaks (8.56, 4.82, 50.55 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + HA ASN 34 OK 100 100 100 100 2.2-2.5 6428=100, 6442/7827=35 Violated in 0 structures by 0.00 A. Peak 1051 from cnoeabs.peaks (9.21, 2.98, 38.06 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HB2 ASN 34 OK 100 100 100 100 2.5-3.2 6409=100, 6410/1.8=79...(10) Violated in 0 structures by 0.00 A. Peak 1052 from cnoeabs.peaks (4.82, 2.98, 38.06 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + HB2 ASN 34 OK 100 100 100 100 2.5-3.0 3.0=100 HA THR 70 - HB2 ASN 34 far 0 71 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (2.98, 2.98, 38.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + HB2 ASN 34 OK 100 100 - 100 Peak 1054 from cnoeabs.peaks (2.59, 2.98, 38.06 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 34 + HB2 ASN 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 75 - HB2 ASN 34 far 0 87 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 1055 from cnoeabs.peaks (7.73, 2.98, 38.06 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + HB2 ASN 34 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 5 structures by 0.01 A. Peak 1056 from cnoeabs.peaks (7.00, 2.98, 38.06 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 34 + HB2 ASN 34 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1057 from cnoeabs.peaks (8.56, 2.98, 38.06 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + HB2 ASN 34 OK 100 100 100 100 4.4-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from cnoeabs.peaks (9.21, 2.59, 38.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 34 + HB3 ASN 34 OK 100 100 100 100 2.9-3.3 6410=100, 6409/1.8=82...(9) Violated in 0 structures by 0.00 A. Peak 1059 from cnoeabs.peaks (4.82, 2.59, 38.06 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 34 + HB3 ASN 34 OK 100 100 100 100 2.4-3.0 3.0=100 HA THR 70 - HB3 ASN 34 far 0 71 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1060 from cnoeabs.peaks (2.98, 2.59, 38.06 ppm; 2.81 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 34 + HB3 ASN 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1061 from cnoeabs.peaks (2.59, 2.59, 38.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 34 + HB3 ASN 34 OK 100 100 - 100 Peak 1062 from cnoeabs.peaks (7.73, 2.59, 38.06 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + HB3 ASN 34 OK 100 100 100 100 2.7-4.0 3.5=100 Violated in 1 structures by 0.01 A. Peak 1063 from cnoeabs.peaks (7.00, 2.59, 38.06 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 34 + HB3 ASN 34 OK 100 100 100 100 2.3-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 1064 from cnoeabs.peaks (8.56, 2.59, 38.06 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + HB3 ASN 34 OK 100 100 100 100 4.3-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 1065 from cnoeabs.peaks (8.56, 3.75, 56.62 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + HA LEU 35 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (3.75, 3.75, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 35 + HA LEU 35 OK 100 100 - 100 Peak 1067 from cnoeabs.peaks (1.06, 3.75, 56.62 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + HA LEU 35 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 29 - HA LEU 35 far 0 76 0 - 5.4-6.2 QG2 VAL 50 - HA LEU 35 far 0 99 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (1.58, 3.75, 56.62 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + HA LEU 35 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 37 + HA LEU 35 OK 25 99 60 43 4.7-7.6 6474/7810=24...(3) HG3 LYS 21 + HA LEU 35 OK 20 97 25 83 4.6-6.4 1078/3.0=32, 7465/3.8=29...(11) HD3 LYS 37 - HA LEU 35 far 3 60 5 - 5.3-7.4 HB3 LEU 29 - HA LEU 35 far 0 96 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 1069 from cnoeabs.peaks (1.42, 3.75, 56.62 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 35 + HA LEU 35 OK 100 100 100 100 2.5-3.7 2.1/1070=91, 4.3=91...(15) QB ALA 39 + HA LEU 35 OK 76 81 100 94 4.6-5.3 2.9/7809=50...(15) Violated in 0 structures by 0.00 A. Peak 1070 from cnoeabs.peaks (0.07, 3.75, 56.62 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HA LEU 35 OK 100 100 100 100 1.9-2.9 1100=99, 6437/3.0=34...(23) Violated in 0 structures by 0.00 A. Peak 1071 from cnoeabs.peaks (0.60, 3.75, 56.62 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + HA LEU 35 OK 100 100 100 100 2.7-3.9 3.8=99, 2.1/1070=84...(21) QD1 ILE 38 + HA LEU 35 OK 77 78 100 98 3.6-4.2 2.1/7792=57, 3.2/1074=53...(17) Violated in 0 structures by 0.00 A. Peak 1072 from cnoeabs.peaks (8.25, 3.75, 56.62 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HA LEU 35 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1073 from cnoeabs.peaks (6.76, 3.75, 56.62 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + HA LEU 35 OK 100 100 100 100 2.9-3.2 6495/1074=61, 6481=51...(18) Violated in 0 structures by 0.00 A. Peak 1074 from cnoeabs.peaks (2.11, 3.75, 56.62 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.98: * HB ILE 38 + HA LEU 35 OK 98 100 100 98 2.0-3.0 6495/1073=50...(17) HB3 GLU 75 - HA LEU 35 far 0 99 0 - 6.4-9.1 HB2 LEU 41 - HA LEU 35 far 0 100 0 - 7.0-8.1 QE MET 27 - HA LEU 35 far 0 97 0 - 7.9-8.9 HB3 GLU 13 - HA LEU 35 far 0 83 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 1075 from cnoeabs.peaks (8.56, 1.06, 41.37 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + HB2 LEU 35 OK 100 100 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1076 from cnoeabs.peaks (3.75, 1.06, 41.37 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 35 + HB2 LEU 35 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 36 + HB2 LEU 35 OK 96 99 100 98 4.1-4.7 3.0/6444=49...(13) HA ILE 19 - HB2 LEU 35 far 0 90 0 - 8.3-10.2 HA GLU 75 - HB2 LEU 35 far 0 65 0 - 8.4-10.5 HA3 GLY 32 - HB2 LEU 35 far 0 65 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1077 from cnoeabs.peaks (1.06, 1.06, 41.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 35 + HB2 LEU 35 OK 100 100 - 100 Peak 1078 from cnoeabs.peaks (1.58, 1.06, 41.37 ppm; 3.00 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + HB2 LEU 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 21 + HB2 LEU 35 OK 82 97 100 84 2.5-4.1 7465/3.1=21...(17) HB3 LEU 29 - HB2 LEU 35 far 0 96 0 - 7.2-8.6 HD2 LYS 37 - HB2 LEU 35 far 0 99 0 - 7.4-9.6 HD3 LYS 37 - HB2 LEU 35 far 0 60 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 1079 from cnoeabs.peaks (1.42, 1.06, 41.37 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 35 + HB2 LEU 35 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 39 + HB2 LEU 35 OK 51 81 70 90 4.2-5.6 1087/1.8=32, 1069/3.0=22...(12) Violated in 0 structures by 0.00 A. Peak 1080 from cnoeabs.peaks (0.07, 1.06, 41.37 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HB2 LEU 35 OK 100 100 100 100 2.3-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1081 from cnoeabs.peaks (0.60, 1.06, 41.37 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + HB2 LEU 35 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 ILE 38 - HB2 LEU 35 far 0 78 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 1082 from cnoeabs.peaks (8.25, 1.06, 41.37 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HB2 LEU 35 OK 100 100 100 100 2.8-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 1083 from cnoeabs.peaks (8.56, 1.58, 41.37 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + HB3 LEU 35 OK 100 100 100 100 2.6-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1084 from cnoeabs.peaks (3.75, 1.58, 41.37 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 35 + HB3 LEU 35 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 36 + HB3 LEU 35 OK 97 99 100 98 4.1-4.8 3.0/6445=64, 1076/1.8=38...(16) HA GLU 75 - HB3 LEU 35 far 0 65 0 - 8.2-9.7 HA ILE 19 - HB3 LEU 35 far 0 90 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1085 from cnoeabs.peaks (1.06, 1.58, 41.37 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + HB3 LEU 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 29 - HB3 LEU 35 far 0 76 0 - 5.0-6.5 QG2 VAL 50 - HB3 LEU 35 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 1086 from cnoeabs.peaks (1.58, 1.58, 41.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 35 + HB3 LEU 35 OK 100 100 - 100 Peak 1087 from cnoeabs.peaks (1.42, 1.58, 41.37 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 35 + HB3 LEU 35 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 39 + HB3 LEU 35 OK 69 81 95 90 3.8-5.1 7940=26, 1079/1.8=23...(17) Violated in 0 structures by 0.00 A. Peak 1088 from cnoeabs.peaks (0.07, 1.58, 41.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HB3 LEU 35 OK 100 100 100 100 2.0-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1089 from cnoeabs.peaks (0.60, 1.58, 41.37 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + HB3 LEU 35 OK 100 100 100 100 2.1-2.9 3.1=100 QD1 ILE 38 - HB3 LEU 35 far 0 78 0 - 5.2-6.2 Violated in 0 structures by 0.00 A. Peak 1090 from cnoeabs.peaks (8.25, 1.58, 41.37 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HB3 LEU 35 OK 100 100 100 100 2.7-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 1091 from cnoeabs.peaks (8.56, 1.42, 26.30 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 35 + HG LEU 35 OK 100 100 100 100 1.9-3.5 6436=100, 6435/3.0=70...(12) H VAL 69 - HG LEU 35 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 1092 from cnoeabs.peaks (3.75, 1.42, 26.30 ppm; 4.66 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 35 + HG LEU 35 OK 100 100 100 100 2.5-3.7 4.3=100 HA ARG 36 - HG LEU 35 far 0 99 0 - 6.2-6.7 HA3 GLY 32 - HG LEU 35 far 0 65 0 - 8.2-10.8 HA GLU 75 - HG LEU 35 far 0 65 0 - 8.3-10.3 HA ILE 19 - HG LEU 35 far 0 90 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 1093 from cnoeabs.peaks (1.06, 1.42, 26.30 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + HG LEU 35 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 29 + HG LEU 35 OK 73 76 100 97 3.5-4.8 7643/2.1=54, ~7639=51...(10) QG2 VAL 50 - HG LEU 35 far 0 99 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1094 from cnoeabs.peaks (1.58, 1.42, 26.30 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + HG LEU 35 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 21 + HG LEU 35 OK 94 97 100 96 2.3-4.7 ~7785=42, 7465/2.1=41...(17) HB3 LEU 29 - HG LEU 35 poor 19 96 20 - 4.9-6.4 HD2 LYS 37 - HG LEU 35 far 0 99 0 - 7.4-10.1 HD3 LYS 37 - HG LEU 35 far 0 60 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1095 from cnoeabs.peaks (1.42, 1.42, 26.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 35 + HG LEU 35 OK 100 100 - 100 Peak 1096 from cnoeabs.peaks (0.07, 1.42, 26.30 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + HG LEU 35 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1097 from cnoeabs.peaks (0.60, 1.42, 26.30 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + HG LEU 35 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 38 - HG LEU 35 far 12 78 15 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 1099 from cnoeabs.peaks (8.56, 0.07, 20.80 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 35 + QD2 LEU 35 OK 100 100 100 100 2.0-4.1 6437=100, 6436/2.1=93...(18) H VAL 69 - QD2 LEU 35 far 0 100 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 1100 from cnoeabs.peaks (3.75, 0.07, 20.80 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 35 + QD2 LEU 35 OK 100 100 100 100 1.9-2.9 1070=100, 3.0/6437=34...(23) HA ARG 36 - QD2 LEU 35 far 0 99 0 - 5.3-6.0 HA GLU 75 - QD2 LEU 35 far 0 65 0 - 5.9-7.2 HA ILE 19 - QD2 LEU 35 far 0 90 0 - 6.8-9.0 HA ALA 57 - QD2 LEU 35 far 0 100 0 - 7.1-8.4 HA3 GLY 32 - QD2 LEU 35 far 0 65 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 1101 from cnoeabs.peaks (1.06, 0.07, 20.80 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + QD2 LEU 35 OK 100 100 100 100 2.3-3.2 3.1=100 QD2 LEU 29 + QD2 LEU 35 OK 73 76 100 96 2.2-3.8 7643=41, ~7639=34...(19) QG2 VAL 50 - QD2 LEU 35 far 0 99 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (1.58, 0.07, 20.80 ppm; 3.74 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + QD2 LEU 35 OK 100 100 100 100 2.0-3.2 3.1=100 HG3 LYS 21 + QD2 LEU 35 OK 96 97 100 99 2.9-5.1 ~7785=44, ~7463=43...(20) HB3 LEU 29 + QD2 LEU 35 OK 69 96 75 97 4.0-6.3 3.1/7643=47...(12) HD2 LYS 37 - QD2 LEU 35 far 5 99 5 - 5.1-8.6 HD3 LYS 37 - QD2 LEU 35 far 0 60 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 1103 from cnoeabs.peaks (1.42, 0.07, 20.80 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 35 + QD2 LEU 35 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 39 - QD2 LEU 35 poor 16 81 20 - 3.9-5.7 QB ALA 61 - QD2 LEU 35 far 0 68 0 - 7.7-8.9 HG2 LYS 26 - QD2 LEU 35 far 0 95 0 - 8.7-12.1 HG3 LYS 26 - QD2 LEU 35 far 0 95 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1104 from cnoeabs.peaks (0.07, 0.07, 20.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + QD2 LEU 35 OK 100 100 - 100 Peak 1105 from cnoeabs.peaks (0.60, 0.07, 20.80 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + QD2 LEU 35 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 38 + QD2 LEU 35 OK 65 78 90 92 3.4-4.7 7912=25, 3.2/7911=24...(22) QG1 VAL 67 - QD2 LEU 35 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1106 from cnoeabs.peaks (8.25, 0.07, 20.80 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + QD2 LEU 35 OK 100 100 100 100 4.2-5.1 5.0=100 Violated in 0 structures by 0.00 A. Peak 1107 from cnoeabs.peaks (8.56, 0.60, 25.39 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 35 + QD1 LEU 35 OK 100 100 100 100 2.5-4.1 4.7=100 H VAL 69 - QD1 LEU 35 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (3.75, 0.60, 25.39 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 35 + QD1 LEU 35 OK 100 100 100 100 2.7-3.9 3.8=100 HA ARG 36 + QD1 LEU 35 OK 97 99 100 99 5.4-5.9 7816/7328=49, ~6445=38...(14) HA ILE 19 - QD1 LEU 35 far 0 90 0 - 6.2-7.6 HA GLU 75 - QD1 LEU 35 far 0 65 0 - 6.6-9.5 HA3 GLY 32 - QD1 LEU 35 far 0 65 0 - 8.1-10.3 HA ALA 57 - QD1 LEU 35 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (1.06, 0.60, 25.39 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 35 + QD1 LEU 35 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 29 + QD1 LEU 35 OK 70 76 100 92 2.1-4.0 2.1/7639=57, 7643/2.1=35...(17) QG2 VAL 50 - QD1 LEU 35 far 0 99 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (1.58, 0.60, 25.39 ppm; 3.25 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + QD1 LEU 35 OK 100 100 100 100 2.1-2.9 3.1=100 HG3 LYS 21 + QD1 LEU 35 OK 96 97 100 99 1.9-2.8 1.8/7785=52, 7465=40...(25) HB3 LEU 29 + QD1 LEU 35 OK 31 96 40 80 4.3-6.4 3.1/7639=42, 3.1/7642=22...(9) HD2 LYS 37 - QD1 LEU 35 far 0 99 0 - 6.6-9.9 HD3 LYS 37 - QD1 LEU 35 far 0 60 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 1111 from cnoeabs.peaks (1.42, 0.60, 25.39 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 35 + QD1 LEU 35 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 39 - QD1 LEU 35 far 4 81 5 - 4.1-6.1 HG2 LYS 26 - QD1 LEU 35 far 0 95 0 - 8.2-11.0 HG3 LYS 26 - QD1 LEU 35 far 0 95 0 - 8.2-10.3 QB ALA 61 - QD1 LEU 35 far 0 68 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 1112 from cnoeabs.peaks (0.07, 0.60, 25.39 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 35 + QD1 LEU 35 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1113 from cnoeabs.peaks (0.60, 0.60, 25.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 35 + QD1 LEU 35 OK 100 100 - 100 Peak 1114 from cnoeabs.peaks (8.25, 0.60, 25.39 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + QD1 LEU 35 OK 100 100 100 100 4.0-5.1 5.0=100 Violated in 0 structures by 0.00 A. Peak 1115 from cnoeabs.peaks (8.25, 3.75, 59.95 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HA ARG 36 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1116 from cnoeabs.peaks (3.75, 3.75, 59.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 36 + HA ARG 36 OK 100 100 - 100 Peak 1117 from cnoeabs.peaks (1.83, 3.75, 59.95 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 36 + HA ARG 36 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1118 from cnoeabs.peaks (1.92, 3.75, 59.95 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 36 + HA ARG 36 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 42 - HA ARG 36 far 0 90 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (1.54, 3.75, 59.95 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 36 + HA ARG 36 OK 99 100 100 99 2.4-3.9 3.9=76, 3.0/1172=38...(14) HG3 ARG 36 + HA ARG 36 OK 99 100 100 99 2.4-3.8 3.9=76, 3.0/1172=38...(14) Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (1.54, 3.75, 59.95 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 36 + HA ARG 36 OK 99 100 100 99 2.4-3.9 3.9=76, 3.0/1172=38...(14) * HG3 ARG 36 + HA ARG 36 OK 99 100 100 99 2.4-3.8 3.9=76, 3.0/1172=38...(14) Violated in 0 structures by 0.00 A. Peak 1121 from cnoeabs.peaks (3.06, 3.75, 59.95 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 36 + HA ARG 36 OK 100 100 100 100 2.2-4.9 1163=100, 1.8/1172=89...(9) Violated in 0 structures by 0.00 A. Peak 1122 from cnoeabs.peaks (3.21, 3.75, 59.95 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 36 + HA ARG 36 OK 100 100 100 100 2.2-4.6 1172=100, 1.8/1163=74...(10) Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (7.19, 3.75, 59.95 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + HA ARG 36 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1124 from cnoeabs.peaks (8.13, 3.75, 59.95 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 39 + HA ARG 36 OK 99 100 100 99 3.7-4.1 2.9/1338=84...(15) H ALA 15 - HA ARG 36 far 0 97 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 1125 from cnoeabs.peaks (1.44, 3.75, 59.95 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 39 + HA ARG 36 OK 100 100 100 100 3.0-3.5 1338=100, 2.9/1124=40...(15) HG LEU 35 - HA ARG 36 far 0 81 0 - 6.2-6.7 HB3 ARG 16 - HA ARG 36 far 0 93 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (8.25, 1.83, 28.29 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1127 from cnoeabs.peaks (3.75, 1.83, 28.29 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.4-2.7 3.0=100 HA ALA 57 + HB3 GLU 56 OK 78 81 100 96 4.0-4.7 3.0/6749=60, ~6748=40...(10) HA LEU 35 - HB2 ARG 36 far 5 99 5 - 5.5-6.6 HA VAL 81 - HB3 GLU 56 far 0 82 0 - 5.7-7.0 HA GLU 75 - HB3 GLU 56 far 0 70 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (1.83, 1.83, 28.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 36 + HB2 ARG 36 OK 100 100 - 100 HB3 GLU 56 + HB3 GLU 56 OK 87 87 - 100 Peak 1129 from cnoeabs.peaks (1.92, 1.83, 28.29 ppm; 2.64 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 36 + HB2 ARG 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 + HB3 GLU 56 OK 89 89 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLU 56 far 4 83 5 - 2.2-7.8 HB3 LYS 80 - HB3 GLU 56 far 0 70 0 - 4.4-6.0 HB2 MET 59 - HB3 GLU 56 far 0 62 0 - 4.9-6.9 HB VAL 81 - HB3 GLU 56 far 0 86 0 - 5.1-7.6 QE MET 42 - HB3 GLU 56 far 0 76 0 - 6.4-9.1 QE MET 82 - HB3 GLU 56 far 0 89 0 - 8.4-11.4 QE MET 42 - HB2 ARG 36 far 0 90 0 - 8.6-10.9 HB ILE 33 - HB2 ARG 36 far 0 76 0 - 9.1-11.7 HB VAL 69 - HB3 GLU 56 far 0 74 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1130 from cnoeabs.peaks (1.54, 1.83, 28.29 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 80 - HB3 GLU 56 far 4 74 5 - 5.1-7.6 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (1.54, 1.83, 28.29 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 80 - HB3 GLU 56 far 4 74 5 - 5.1-7.6 Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (3.06, 1.83, 28.29 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.4-3.9 3.6=100 HD2 ARG 63 - HB3 GLU 56 far 0 60 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 1133 from cnoeabs.peaks (3.21, 1.83, 28.29 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1134 from cnoeabs.peaks (7.19, 1.83, 28.29 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 37 + HB2 ARG 36 OK 100 100 100 100 3.3-4.1 6463=100, 6464/1.8=97...(10) QD TYR 60 + HB3 GLU 56 OK 68 70 100 97 4.7-5.9 ~8304=37, ~8302=36...(12) H ALA 61 - HB3 GLU 56 far 0 72 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 1135 from cnoeabs.peaks (8.25, 1.92, 28.29 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.4-3.1 6451=100, 6450/1.8=90...(12) Violated in 0 structures by 0.00 A. Peak 1136 from cnoeabs.peaks (3.75, 1.92, 28.29 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 36 + HB3 ARG 36 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 57 + HB2 GLU 56 OK 80 82 100 97 3.9-4.6 3.0/6748=64, ~6749=41...(13) HA LEU 35 - HB3 ARG 36 far 10 99 10 - 5.5-6.0 HA VAL 81 - HB2 GLU 56 far 0 84 0 - 6.0-7.0 HA GLU 75 - HB2 GLU 56 far 0 72 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1137 from cnoeabs.peaks (1.83, 1.92, 28.29 ppm; 2.68 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 36 + HB3 ARG 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 56 + HB2 GLU 56 OK 89 89 100 100 1.8-1.8 1.8=100 HG2 ARG 63 - HB2 GLU 56 far 0 82 0 - 8.7-10.7 HB3 GLU 64 - HB2 GLU 56 far 0 59 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1138 from cnoeabs.peaks (1.92, 1.92, 28.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 36 + HB3 ARG 36 OK 100 100 - 100 HB2 GLU 56 + HB2 GLU 56 OK 90 90 - 100 Peak 1139 from cnoeabs.peaks (1.54, 1.92, 28.29 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 80 - HB2 GLU 56 poor 19 76 25 - 4.6-6.6 Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (1.54, 1.92, 28.29 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 80 - HB2 GLU 56 poor 19 76 25 - 4.6-6.6 Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (3.06, 1.92, 28.29 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.4-3.9 3.6=100 HD2 ARG 63 - HB2 GLU 56 far 0 61 0 - 7.1-11.4 Violated in 0 structures by 0.00 A. Peak 1142 from cnoeabs.peaks (3.21, 1.92, 28.29 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.2-4.0 3.6=100 HD3 ARG 63 - HB2 GLU 56 far 0 68 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (7.19, 1.92, 28.29 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 37 + HB3 ARG 36 OK 100 100 100 100 2.4-2.9 6464=100, 6463/1.8=88...(15) QD TYR 60 + HB2 GLU 56 OK 70 72 100 97 4.3-5.0 ~8304=34, ~8302=33...(14) H ALA 61 - HB2 GLU 56 far 0 74 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 1144 from cnoeabs.peaks (8.25, 1.54, 27.23 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 36 + HG2 ARG 36 OK 100 100 100 100 1.8-4.6 4.9=100 H ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.0-4.4 4.9=100 H VAL 67 - HG3 ARG 65 far 9 88 10 - 6.1-8.3 H VAL 67 - HG2 ARG 65 far 0 86 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 1145 from cnoeabs.peaks (3.75, 1.54, 27.23 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.4-3.8 3.9=100 * HA ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-3.9 3.9=100 HA LEU 35 - HG3 ARG 36 far 15 99 15 - 5.4-7.3 HA LEU 35 - HG2 ARG 36 far 5 99 5 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (1.83, 1.54, 27.23 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 64 - HG2 ARG 65 far 0 55 0 - 5.3-7.6 HB3 GLU 64 - HG3 ARG 65 far 0 57 0 - 5.7-7.1 HG2 ARG 63 - HG2 ARG 65 far 0 78 0 - 6.3-9.2 HG2 ARG 63 - HG3 ARG 65 far 0 80 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (1.92, 1.54, 27.23 ppm; 3.40 A): 4 out of 12 assignments used, quality = 1.00: * HB3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 65 + HG3 ARG 65 OK 55 55 100 100 2.3-3.0 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 53 53 100 100 2.5-3.0 2.9=100 HB VAL 67 - HG3 ARG 65 far 0 57 0 - 8.2-11.0 HB ILE 33 - HG2 ARG 36 far 0 76 0 - 8.3-12.6 HB ILE 33 - HG3 ARG 36 far 0 76 0 - 8.3-12.1 QE MET 42 - HG2 ARG 36 far 0 90 0 - 8.3-10.9 QE MET 42 - HG3 ARG 36 far 0 90 0 - 8.6-11.1 HB VAL 67 - HG2 ARG 65 far 0 55 0 - 8.7-10.5 QE MET 59 - HG3 ARG 65 far 0 83 0 - 8.7-13.5 QE MET 59 - HG2 ARG 65 far 0 81 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 * HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Peak 1149 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Reference assignment not found: HG3 ARG 36 - HG2 ARG 36 Peak 1150 from cnoeabs.peaks (3.06, 1.54, 27.23 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 63 - HG2 ARG 65 far 0 58 0 - 7.7-11.1 HD2 ARG 63 - HG3 ARG 65 far 0 59 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 1151 from cnoeabs.peaks (3.21, 1.54, 27.23 ppm; 3.16 A): 6 out of 10 assignments used, quality = 1.00: HD3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 75 75 100 100 2.2-3.0 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 74 74 100 100 2.5-3.0 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 61 61 100 100 2.3-3.0 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 60 60 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 62 0 - 6.4-9.7 HD2 ARG 66 - HG3 ARG 65 far 0 64 0 - 7.4-9.5 HD3 ARG 63 - HG2 ARG 65 far 0 64 0 - 7.8-10.5 HD3 ARG 63 - HG3 ARG 65 far 0 66 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1152 from cnoeabs.peaks (7.19, 1.54, 27.23 ppm; 5.77 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 37 + HG2 ARG 36 OK 100 100 100 100 3.5-4.8 6464/3.0=99, 6463/3.0=96...(11) H LYS 37 + HG3 ARG 36 OK 100 100 100 100 3.6-5.1 6464/3.0=99, 6463/3.0=96...(11) QD TYR 60 - HG2 ARG 65 far 0 68 0 - 8.4-12.3 H ALA 61 - HG3 ARG 65 far 0 72 0 - 8.7-10.9 H ALA 61 - HG2 ARG 65 far 0 70 0 - 8.8-11.2 QD TYR 60 - HG3 ARG 65 far 0 70 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1153 from cnoeabs.peaks (8.25, 1.54, 27.23 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: H ARG 36 + HG2 ARG 36 OK 100 100 100 100 1.8-4.6 4.9=100 * H ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.0-4.4 4.9=100 H VAL 67 - HG3 ARG 65 far 9 88 10 - 6.1-8.3 H VAL 67 - HG2 ARG 65 far 0 86 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 1154 from cnoeabs.peaks (3.75, 1.54, 27.23 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.4-3.8 3.9=100 HA ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-3.9 3.9=100 HA LEU 35 - HG3 ARG 36 far 15 99 15 - 5.4-7.3 HA LEU 35 - HG2 ARG 36 far 5 99 5 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (1.83, 1.54, 27.23 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 64 - HG2 ARG 65 far 0 55 0 - 5.3-7.6 HB3 GLU 64 - HG3 ARG 65 far 0 57 0 - 5.7-7.1 HG2 ARG 63 - HG2 ARG 65 far 0 78 0 - 6.3-9.2 HG2 ARG 63 - HG3 ARG 65 far 0 80 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (1.92, 1.54, 27.23 ppm; 3.40 A): 4 out of 12 assignments used, quality = 1.00: HB3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 65 + HG3 ARG 65 OK 55 55 100 100 2.3-3.0 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 53 53 100 100 2.5-3.0 2.9=100 HB VAL 67 - HG3 ARG 65 far 0 57 0 - 8.2-11.0 HB ILE 33 - HG2 ARG 36 far 0 76 0 - 8.3-12.6 HB ILE 33 - HG3 ARG 36 far 0 76 0 - 8.3-12.1 QE MET 42 - HG2 ARG 36 far 0 90 0 - 8.3-10.9 QE MET 42 - HG3 ARG 36 far 0 90 0 - 8.6-11.1 HB VAL 67 - HG2 ARG 65 far 0 55 0 - 8.7-10.5 QE MET 59 - HG3 ARG 65 far 0 83 0 - 8.7-13.5 QE MET 59 - HG2 ARG 65 far 0 81 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Reference assignment not found: HG2 ARG 36 - HG3 ARG 36 Peak 1158 from cnoeabs.peaks (1.54, 1.54, 27.23 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 36 + HG3 ARG 36 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 75 75 - 100 HG2 ARG 65 + HG2 ARG 65 OK 72 72 - 100 Peak 1159 from cnoeabs.peaks (3.06, 1.54, 27.23 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 63 - HG2 ARG 65 far 0 58 0 - 7.7-11.1 HD2 ARG 63 - HG3 ARG 65 far 0 59 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 1160 from cnoeabs.peaks (3.21, 1.54, 27.23 ppm; 3.16 A): 6 out of 10 assignments used, quality = 1.00: * HD3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 75 75 100 100 2.2-3.0 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 74 74 100 100 2.5-3.0 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 61 61 100 100 2.3-3.0 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 60 60 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 62 0 - 6.4-9.7 HD2 ARG 66 - HG3 ARG 65 far 0 64 0 - 7.4-9.5 HD3 ARG 63 - HG2 ARG 65 far 0 64 0 - 7.8-10.5 HD3 ARG 63 - HG3 ARG 65 far 0 66 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1161 from cnoeabs.peaks (7.19, 1.54, 27.23 ppm; 5.77 A): 2 out of 6 assignments used, quality = 1.00: H LYS 37 + HG2 ARG 36 OK 100 100 100 100 3.5-4.8 6464/3.0=99, 6463/3.0=96...(11) * H LYS 37 + HG3 ARG 36 OK 100 100 100 100 3.6-5.1 6464/3.0=99, 6463/3.0=96...(11) QD TYR 60 - HG2 ARG 65 far 0 68 0 - 8.4-12.3 H ALA 61 - HG3 ARG 65 far 0 72 0 - 8.7-10.9 H ALA 61 - HG2 ARG 65 far 0 70 0 - 8.8-11.2 QD TYR 60 - HG3 ARG 65 far 0 70 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1162 from cnoeabs.peaks (8.25, 3.06, 42.51 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HD2 ARG 36 OK 100 100 100 100 4.1-6.0 6.1=100 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (3.75, 3.06, 42.51 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.2-4.9 1121=95, 1172/1.8=87...(9) HA LEU 35 - HD2 ARG 36 far 0 99 0 - 7.1-9.1 Violated in 1 structures by 0.00 A. Peak 1164 from cnoeabs.peaks (1.83, 3.06, 42.51 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.4-3.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 1165 from cnoeabs.peaks (1.92, 3.06, 42.51 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.4-3.9 3.6=100 QE MET 42 - HD2 ARG 36 far 0 90 0 - 8.2-12.5 HG3 PRO 11 - HD2 ARG 36 far 0 76 0 - 8.8-18.0 Violated in 0 structures by 0.00 A. Peak 1166 from cnoeabs.peaks (1.54, 3.06, 42.51 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (1.54, 3.06, 42.51 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1168 from cnoeabs.peaks (3.06, 3.06, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 36 + HD2 ARG 36 OK 100 100 - 100 Peak 1169 from cnoeabs.peaks (3.21, 3.06, 42.51 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 36 + HD2 ARG 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1170 from cnoeabs.peaks (7.19, 3.06, 42.51 ppm; 5.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + HD2 ARG 36 OK 100 100 100 100 4.8-6.0 6464/3.6=96, 6463/3.6=92...(8) Violated in 3 structures by 0.00 A. Peak 1171 from cnoeabs.peaks (8.25, 3.21, 42.51 ppm; 5.97 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 36 + HD3 ARG 36 OK 100 100 100 100 3.0-5.3 6451/3.6=98, 6450/3.6=98...(13) Violated in 0 structures by 0.00 A. Peak 1172 from cnoeabs.peaks (3.75, 3.21, 42.51 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.2-4.6 1122=90, 1163/1.8=70...(10) HA LEU 35 - HD3 ARG 36 far 5 99 5 - 5.7-8.3 Violated in 2 structures by 0.00 A. Peak 1173 from cnoeabs.peaks (1.83, 3.21, 42.51 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1174 from cnoeabs.peaks (1.92, 3.21, 42.51 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.2-4.0 3.6=100 QE MET 42 - HD3 ARG 36 far 0 90 0 - 7.9-12.7 HG3 PRO 11 - HD3 ARG 36 far 0 76 0 - 9.5-18.6 HB ILE 33 - HD3 ARG 36 far 0 76 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (1.54, 3.21, 42.51 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1176 from cnoeabs.peaks (1.54, 3.21, 42.51 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1177 from cnoeabs.peaks (3.06, 3.21, 42.51 ppm; 2.57 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 36 + HD3 ARG 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1178 from cnoeabs.peaks (3.21, 3.21, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 36 + HD3 ARG 36 OK 100 100 - 100 Peak 1179 from cnoeabs.peaks (7.19, 3.21, 42.51 ppm; 5.89 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + HD3 ARG 36 OK 100 100 100 100 4.6-5.9 6464/3.6=95, 6463/3.6=92...(9) Violated in 1 structures by 0.00 A. Peak 1180 from cnoeabs.peaks (7.19, 3.94, 57.97 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 37 + HA LYS 37 OK 100 100 100 100 2.8-2.9 3.0=100 H LYS 37 - HA LEU 17 far 0 84 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 1181 from cnoeabs.peaks (3.94, 3.94, 57.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 37 + HA LYS 37 OK 100 100 - 100 HA LEU 17 + HA LEU 17 OK 76 76 - 100 Peak 1182 from cnoeabs.peaks (1.67, 3.94, 57.97 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 37 + HA LYS 37 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 LYS 37 + HA LYS 37 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 22 - HA LEU 17 far 0 81 0 - 7.8-10.3 HB3 LYS 37 - HA LEU 17 far 0 83 0 - 9.0-10.1 HB2 LYS 37 - HA LEU 17 far 0 84 0 - 9.6-10.5 QB ALA 77 - HA LEU 17 far 0 84 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (1.66, 3.94, 57.97 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 37 + HA LYS 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 37 + HA LYS 37 OK 100 100 100 100 2.2-2.5 3.0=100 HG12 ILE 22 - HA LEU 17 far 0 83 0 - 7.8-10.3 HB3 LYS 37 - HA LEU 17 far 0 84 0 - 9.0-10.1 HB2 LYS 37 - HA LEU 17 far 0 83 0 - 9.6-10.5 QB ALA 77 - HA LEU 17 far 0 83 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (1.28, 3.94, 57.97 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 37 + HA LYS 37 OK 100 100 100 100 3.6-4.2 4.0=100 HG2 LYS 21 - HA LEU 17 far 2 46 5 - 4.7-7.4 QG2 VAL 78 - HA LYS 37 far 0 100 0 - 6.7-7.7 QG2 VAL 78 - HA LEU 17 far 0 83 0 - 7.0-7.8 HG2 LYS 37 - HA LEU 17 far 0 84 0 - 8.6-11.8 HG2 LYS 21 - HA LYS 37 far 0 63 0 - 9.5-12.1 Violated in 7 structures by 0.02 A. Peak 1185 from cnoeabs.peaks (1.36, 3.94, 57.97 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 37 + HA LYS 37 OK 100 100 100 100 2.5-4.2 4.0=79, 6473/3.0=53...(24) HB3 LEU 20 + HA LEU 17 OK 73 78 95 98 2.7-5.3 1.8/386=58, 395=47...(23) HG3 LYS 37 - HA LEU 17 far 0 84 0 - 8.3-10.7 HB3 LEU 20 - HA LYS 37 far 0 97 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1186 from cnoeabs.peaks (1.59, 3.94, 57.97 ppm; 3.53 A): 3 out of 8 assignments used, quality = 0.99: * HD2 LYS 37 + HA LYS 37 OK 94 100 95 99 2.2-5.1 6474/3.0=41, 4.8=39...(26) HD3 LYS 37 + HA LYS 37 OK 75 76 100 99 3.3-4.4 4.8=39, 3.0/1185=30...(29) HB3 LEU 35 + HA LEU 17 OK 42 82 70 74 4.0-6.1 7321/289=29, 7795/3.9=26...(12) HG3 LYS 21 - HA LEU 17 poor 17 83 20 - 4.7-6.2 HB3 LEU 35 - HA LYS 37 far 0 99 0 - 7.3-7.6 HD3 LYS 37 - HA LEU 17 far 0 57 0 - 9.0-11.0 HG3 LYS 21 - HA LYS 37 far 0 100 0 - 9.1-11.1 HD2 LYS 37 - HA LEU 17 far 0 84 0 - 9.3-10.5 Violated in 5 structures by 0.01 A. Peak 1187 from cnoeabs.peaks (1.61, 3.94, 57.97 ppm; 3.53 A): 4 out of 15 assignments used, quality = 1.00: * HD3 LYS 37 + HA LYS 37 OK 99 100 100 99 3.3-4.4 4.8=39, 3.0/1185=30...(32) HD2 LYS 37 + HA LYS 37 OK 71 76 95 99 2.2-5.1 4.8=39, 6474/3.0=31...(26) HG LEU 20 + HA LEU 17 OK 70 78 95 95 3.8-5.1 2.1/7446=46, 3.0/386=41...(20) HD2 LYS 21 + HA LEU 17 OK 40 70 95 61 3.8-6.4 7467/3.9=14, 6.1/7350=11...(12) HB3 LEU 35 - HA LEU 17 poor 18 44 70 57 4.0-6.1 7795/3.9=16, 7780/289=15...(11) HG3 LYS 21 - HA LEU 17 poor 13 65 20 - 4.7-6.2 HG12 ILE 38 - HA LYS 37 far 0 99 0 - 5.2-5.5 HD3 LYS 21 - HA LEU 17 far 0 70 0 - 5.3-7.3 HB3 LEU 35 - HA LYS 37 far 0 60 0 - 7.3-7.6 HG12 ILE 38 - HA LEU 17 far 0 80 0 - 7.4-8.3 HG LEU 20 - HA LYS 37 far 0 97 0 - 9.0-10.9 HD3 LYS 37 - HA LEU 17 far 0 84 0 - 9.0-11.0 HG3 LYS 21 - HA LYS 37 far 0 85 0 - 9.1-11.1 HD2 LYS 21 - HA LYS 37 far 0 90 0 - 9.1-12.5 HD2 LYS 37 - HA LEU 17 far 0 57 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1190 from cnoeabs.peaks (6.76, 3.94, 57.97 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 38 + HA LYS 37 OK 100 100 100 100 3.4-3.6 3.6=100 H ILE 38 - HA LEU 17 far 0 84 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 1191 from cnoeabs.peaks (8.39, 3.94, 57.97 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 40 + HA LYS 37 OK 100 100 100 100 3.2-3.5 6520=100, 6530/7949=59...(16) H GLU 40 - HA LEU 17 poor 19 84 30 75 5.5-6.4 6525/7929=27...(6) Violated in 0 structures by 0.00 A. Peak 1192 from cnoeabs.peaks (2.20, 3.94, 57.97 ppm; 3.34 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLU 40 + HA LYS 37 OK 97 100 100 97 2.2-4.7 1350=57, 1.8/1358=53...(9) HG2 GLU 40 + HA LYS 37 OK 95 100 100 95 2.4-4.8 1.8/7949=46, 7950=46...(8) HB2 ARG 16 - HA LEU 17 far 3 63 5 - 4.0-5.6 HB VAL 50 - HA LEU 17 far 0 66 0 - 5.9-7.9 HB2 GLU 40 - HA LEU 17 far 0 84 0 - 7.2-9.3 HG2 GLU 40 - HA LEU 17 far 0 84 0 - 7.4-9.6 HG2 GLN 71 - HA LYS 37 far 0 60 0 - 7.5-9.5 HB2 ARG 16 - HA LYS 37 far 0 83 0 - 8.6-12.2 HB VAL 78 - HA LYS 37 far 0 71 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1193 from cnoeabs.peaks (2.04, 3.94, 57.97 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 40 + HA LYS 37 OK 99 100 100 99 2.4-4.6 1358=77, 1.8/1350=63...(7) HG LEU 41 + HA LYS 37 OK 72 100 95 76 4.4-5.2 1406/6533=29...(10) HB3 GLU 40 - HA LEU 17 far 0 84 0 - 7.0-9.4 HG LEU 41 - HA LEU 17 far 0 83 0 - 8.3-10.2 HG2 PRO 43 - HA LYS 37 far 0 73 0 - 9.7-12.5 Violated in 12 structures by 0.18 A. Peak 1194 from cnoeabs.peaks (7.19, 1.67, 32.01 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: H LYS 37 + HB3 LYS 37 OK 99 100 100 99 2.1-3.6 4.0=56, 6471/1.8=42...(21) * H LYS 37 + HB2 LYS 37 OK 99 100 100 99 2.5-3.6 4.0=56, 6471/1.8=43...(20) Violated in 0 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (3.94, 1.67, 32.01 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.2-2.5 3.0=100 HA LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 72 - HB3 LYS 37 far 0 100 0 - 7.9-10.4 HA GLU 72 - HB2 LYS 37 far 0 100 0 - 8.9-10.3 HA LEU 17 - HB3 LYS 37 far 0 95 0 - 9.0-10.1 HA LEU 17 - HB2 LYS 37 far 0 96 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1196 from cnoeabs.peaks (1.67, 1.67, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 Peak 1197 from cnoeabs.peaks (1.66, 1.67, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 Reference assignment not found: HB3 LYS 37 - HB2 LYS 37 Peak 1198 from cnoeabs.peaks (1.28, 1.67, 32.01 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.3-2.7 3.0=100 QG2 VAL 78 - HB3 LYS 37 far 0 100 0 - 6.6-8.3 QG2 VAL 78 - HB2 LYS 37 far 0 100 0 - 6.8-8.4 QG2 THR 30 - HB3 LYS 37 far 0 100 0 - 8.3-10.4 HG2 LYS 21 - HB3 LYS 37 far 0 62 0 - 9.3-12.5 QG2 THR 30 - HB2 LYS 37 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (1.36, 1.67, 32.01 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 20 - HB3 LYS 37 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (1.59, 1.67, 32.01 ppm; 2.75 A): 4 out of 7 assignments used, quality = 1.00: HD2 LYS 37 + HB3 LYS 37 OK 95 100 100 96 2.1-4.2 3.5=47, 1241/1.8=27...(23) * HD2 LYS 37 + HB2 LYS 37 OK 95 100 100 95 2.5-4.2 3.5=47, 3.0/1274=17...(25) HD3 LYS 37 + HB2 LYS 37 OK 72 76 100 94 2.2-4.2 3.5=47, 1.8/1241=27...(26) HD3 LYS 37 + HB3 LYS 37 OK 70 75 100 93 2.3-4.2 3.5=47, 3.0/1274=17...(24) HB3 LEU 35 - HB3 LYS 37 far 0 99 0 - 6.7-8.3 HB3 LEU 35 - HB2 LYS 37 far 0 99 0 - 7.7-8.7 HG3 LYS 21 - HB3 LYS 37 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1201 from cnoeabs.peaks (1.61, 1.67, 32.01 ppm; 2.75 A): 5 out of 11 assignments used, quality = 1.00: * HD3 LYS 37 + HB2 LYS 37 OK 95 100 100 95 2.2-4.2 3.5=47, 1.8/1241=27...(26) HD3 LYS 37 + HB3 LYS 37 OK 94 100 100 94 2.3-4.2 3.5=47, 3.0/1274=17...(24) HD2 LYS 37 + HB2 LYS 37 OK 71 76 100 94 2.5-4.2 3.5=47, 3.0/1274=17...(25) HD2 LYS 37 + HB3 LYS 37 OK 71 75 100 94 2.1-4.2 3.5=47, 1.8/1252=26...(23) HG12 ILE 38 + HB3 LYS 37 OK 34 98 55 63 3.6-5.3 1310/4.1=20, 2.1/8987=11...(13) HG12 ILE 38 - HB2 LYS 37 far 0 99 0 - 5.0-5.5 HB3 LEU 35 - HB3 LYS 37 far 0 60 0 - 6.7-8.3 HB3 LEU 35 - HB2 LYS 37 far 0 60 0 - 7.7-8.7 HG3 LYS 21 - HB3 LYS 37 far 0 84 0 - 9.2-11.6 HD2 LYS 21 - HB3 LYS 37 far 0 90 0 - 9.6-13.1 HG LEU 20 - HB3 LYS 37 far 0 97 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1204 from cnoeabs.peaks (6.76, 1.67, 32.01 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 38 + HB2 LYS 37 OK 100 100 100 100 3.8-4.3 4.1=88, 6478/4.0=54...(13) H ILE 38 + HB3 LYS 37 OK 100 100 100 100 2.7-4.0 4.1=88, 6478/4.0=54...(14) Violated in 0 structures by 0.00 A. Peak 1205 from cnoeabs.peaks (7.19, 1.66, 32.01 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 37 + HB3 LYS 37 OK 99 100 100 99 2.1-3.6 4.0=56, 6471/1.8=42...(21) H LYS 37 + HB2 LYS 37 OK 99 100 100 99 2.5-3.6 4.0=56, 6471/1.8=43...(20) Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (3.94, 1.66, 32.01 ppm; 3.32 A): 2 out of 9 assignments used, quality = 1.00: * HA LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLU 49 - HB2 LYS 51 far 2 47 5 - 4.6-6.3 HA ARG 16 - HB2 LYS 51 far 0 57 0 - 7.8-11.3 HA GLU 72 - HB3 LYS 37 far 0 100 0 - 7.9-10.4 HA CYS 54 - HB2 LYS 51 far 0 45 0 - 8.1-8.9 HA GLU 72 - HB2 LYS 37 far 0 100 0 - 8.9-10.3 HA LEU 17 - HB3 LYS 37 far 0 96 0 - 9.0-10.1 HA LEU 17 - HB2 LYS 37 far 0 95 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (1.67, 1.66, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 Reference assignment not found: HB2 LYS 37 - HB3 LYS 37 Peak 1208 from cnoeabs.peaks (1.66, 1.66, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 37 + HB3 LYS 37 OK 100 100 - 100 HB2 LYS 37 + HB2 LYS 37 OK 100 100 - 100 HB2 LYS 51 + HB2 LYS 51 OK 29 29 - 100 Peak 1209 from cnoeabs.peaks (1.28, 1.66, 32.01 ppm; 3.42 A): 4 out of 10 assignments used, quality = 1.00: * HG2 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 51 + HB2 LYS 51 OK 34 36 100 95 2.3-4.1 3.9=69, 1.8/1723=19...(24) HD2 LYS 51 + HB2 LYS 51 OK 33 35 100 95 2.0-4.2 3.9=69, 1.8/1723=19...(24) QG2 VAL 78 - HB3 LYS 37 far 0 100 0 - 6.6-8.3 QG2 VAL 78 - HB2 LYS 37 far 0 100 0 - 6.8-8.4 QG2 THR 30 - HB3 LYS 37 far 0 100 0 - 8.3-10.4 QG2 VAL 78 - HB2 LYS 51 far 0 59 0 - 8.8-9.9 HG2 LYS 21 - HB3 LYS 37 far 0 63 0 - 9.3-12.5 QG2 THR 30 - HB2 LYS 37 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1210 from cnoeabs.peaks (1.36, 1.66, 32.01 ppm; 3.18 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 QB ALA 48 + HB2 LYS 51 OK 28 44 95 67 3.9-4.8 2.1/1580=28, ~1676=27...(7) HB3 LEU 20 - HB2 LYS 51 far 0 54 0 - 9.0-11.1 HB3 LEU 20 - HB3 LYS 37 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (1.59, 1.66, 32.01 ppm; 2.75 A): 4 out of 7 assignments used, quality = 1.00: * HD2 LYS 37 + HB3 LYS 37 OK 96 100 100 96 2.1-4.2 3.5=47, 1241/1.8=27...(24) HD2 LYS 37 + HB2 LYS 37 OK 95 100 100 95 2.5-4.2 3.5=47, 3.0/1274=17...(25) HD3 LYS 37 + HB2 LYS 37 OK 71 75 100 94 2.2-4.2 3.5=47, 1.8/1241=27...(26) HD3 LYS 37 + HB3 LYS 37 OK 71 76 100 94 2.3-4.2 3.5=47, 3.0/1274=17...(25) HB3 LEU 35 - HB3 LYS 37 far 0 99 0 - 6.7-8.3 HB3 LEU 35 - HB2 LYS 37 far 0 99 0 - 7.7-8.7 HG3 LYS 21 - HB3 LYS 37 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1212 from cnoeabs.peaks (1.61, 1.66, 32.01 ppm; 2.75 A): 5 out of 12 assignments used, quality = 1.00: HD3 LYS 37 + HB2 LYS 37 OK 95 100 100 95 2.2-4.2 3.5=47, 1.8/1241=27...(26) * HD3 LYS 37 + HB3 LYS 37 OK 94 100 100 94 2.3-4.2 3.5=47, 3.0/1274=17...(25) HD2 LYS 37 + HB3 LYS 37 OK 72 76 100 94 2.1-4.2 3.5=47, 1.8/1252=26...(24) HD2 LYS 37 + HB2 LYS 37 OK 71 75 100 94 2.5-4.2 3.5=47, 3.0/1274=17...(25) HG12 ILE 38 + HB3 LYS 37 OK 34 99 55 63 3.6-5.3 1310/4.1=20, 2.1/8987=11...(13) HG12 ILE 38 - HB2 LYS 37 far 0 98 0 - 5.0-5.5 HB3 LEU 35 - HB3 LYS 37 far 0 60 0 - 6.7-8.3 HG LEU 20 - HB2 LYS 51 far 0 54 0 - 7.2-9.2 HB3 LEU 35 - HB2 LYS 37 far 0 60 0 - 7.7-8.7 HG3 LYS 21 - HB3 LYS 37 far 0 85 0 - 9.2-11.6 HD2 LYS 21 - HB3 LYS 37 far 0 90 0 - 9.6-13.1 HG LEU 20 - HB3 LYS 37 far 0 97 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1215 from cnoeabs.peaks (6.76, 1.66, 32.01 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 38 + HB3 LYS 37 OK 100 100 100 100 2.7-4.0 4.1=88, 6478/4.0=54...(14) H ILE 38 + HB2 LYS 37 OK 100 100 100 100 3.8-4.3 4.1=88, 6478/4.0=54...(13) Violated in 0 structures by 0.00 A. Peak 1216 from cnoeabs.peaks (7.19, 1.28, 24.78 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 37 + HG2 LYS 37 OK 99 100 100 99 2.4-4.7 5.0=99 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.94, 1.28, 24.78 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 37 + HG2 LYS 37 OK 100 100 100 100 3.6-4.2 4.0=100 HA GLU 72 - HG2 LYS 37 far 0 100 0 - 7.0-8.9 HA LEU 17 - HG2 LYS 37 far 0 96 0 - 8.6-11.8 Violated in 7 structures by 0.02 A. Peak 1218 from cnoeabs.peaks (1.67, 1.28, 24.78 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.3-2.7 3.0=100 QB ALA 77 - HG2 LYS 37 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.66, 1.28, 24.78 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 77 - HG2 LYS 37 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (1.28, 1.28, 24.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 37 + HG2 LYS 37 OK 100 100 - 100 Peak 1221 from cnoeabs.peaks (1.36, 1.28, 24.78 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 20 - HG2 LYS 37 far 0 97 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 1222 from cnoeabs.peaks (1.59, 1.28, 24.78 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 37 + HG2 LYS 37 OK 76 76 100 100 2.7-3.0 3.0=100 HB3 LEU 35 - HG2 LYS 37 far 0 99 0 - 6.0-9.8 HG3 LYS 21 - HG2 LYS 37 far 0 100 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (1.61, 1.28, 24.78 ppm; 3.38 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 37 + HG2 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HG12 ILE 38 + HG2 LYS 37 OK 40 99 50 81 2.5-6.0 2.1/7899=26, 3.8/7878=15...(17) HB3 LEU 35 - HG2 LYS 37 far 0 60 0 - 6.0-9.8 HG3 LYS 21 - HG2 LYS 37 far 0 85 0 - 8.4-13.3 HG LEU 20 - HG2 LYS 37 far 0 97 0 - 9.1-13.1 HD2 LYS 21 - HG2 LYS 37 far 0 90 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 1224 from cnoeabs.peaks (2.84, 1.28, 24.78 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.0-4.2 3.9=100 HG3 MET 42 - HG2 LYS 37 far 0 68 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 1225 from cnoeabs.peaks (2.90, 1.28, 24.78 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.0-3.4 3.9=100 HE2 LYS 21 - HG2 LYS 37 far 0 98 0 - 8.2-13.9 HB3 ASP 73 - HG2 LYS 37 far 0 97 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1227 from cnoeabs.peaks (7.19, 1.36, 24.78 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.0-4.5 6473=100, 6472/1.8=91...(16) Violated in 0 structures by 0.00 A. Peak 1228 from cnoeabs.peaks (3.94, 1.36, 24.78 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.5-4.2 4.0=100 HA GLU 72 - HG3 LYS 37 far 0 100 0 - 7.2-9.6 HA LEU 17 - HG3 LYS 37 far 0 96 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.67, 1.36, 24.78 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 77 - HG3 LYS 37 far 0 100 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (1.66, 1.36, 24.78 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 QB ALA 77 - HG3 LYS 37 far 0 100 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.28, 1.36, 24.78 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 78 - HG3 LYS 37 far 0 100 0 - 5.4-7.4 QG2 THR 30 - HG3 LYS 37 far 0 100 0 - 8.2-11.1 HG2 LYS 21 - HG3 LYS 37 far 0 63 0 - 8.5-13.7 QG2 THR 70 - HG3 LYS 37 far 0 90 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (1.36, 1.36, 24.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 37 + HG3 LYS 37 OK 100 100 - 100 Peak 1233 from cnoeabs.peaks (1.59, 1.36, 24.78 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 37 + HG3 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HB3 LEU 35 - HG3 LYS 37 far 0 99 0 - 5.9-9.2 HG3 LYS 21 - HG3 LYS 37 far 0 100 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (1.61, 1.36, 24.78 ppm; 3.38 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 37 + HG3 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HG12 ILE 38 + HG3 LYS 37 OK 43 99 55 80 2.4-5.8 ~7899=17, 407=16...(17) HB3 LEU 35 - HG3 LYS 37 far 0 60 0 - 5.9-9.2 HG3 LYS 21 - HG3 LYS 37 far 0 85 0 - 8.5-12.7 HD2 LYS 21 - HG3 LYS 37 far 0 90 0 - 9.0-12.9 HG LEU 20 - HG3 LYS 37 far 0 97 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (2.84, 1.36, 24.78 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 3.1-4.2 3.9=100 HG3 MET 42 - HG3 LYS 37 far 0 68 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 1236 from cnoeabs.peaks (2.90, 1.36, 24.78 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.1-4.0 3.9=100 HE2 LYS 21 - HG3 LYS 37 far 0 98 0 - 8.4-13.3 HB3 ASP 73 - HG3 LYS 37 far 0 97 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1238 from cnoeabs.peaks (7.19, 1.59, 28.90 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 37 + HD2 LYS 37 OK 100 100 100 100 3.8-4.8 5.7=100 H LYS 37 + HD3 LYS 37 OK 76 76 100 100 4.1-5.4 5.7=100 Violated in 0 structures by 0.00 A. Peak 1239 from cnoeabs.peaks (3.94, 1.59, 28.90 ppm; 4.61 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.2-5.1 4.8=86, 3.0/6474=62...(28) HA LYS 37 + HD3 LYS 37 OK 76 76 100 100 3.3-4.4 4.8=86, 1185/3.0=46...(32) HA GLU 72 - HD2 LYS 37 far 10 100 10 - 5.8-9.8 HA GLU 72 - HD3 LYS 37 far 0 75 0 - 6.8-8.7 HA LEU 17 - HD3 LYS 37 far 0 68 0 - 9.0-11.0 HA LEU 17 - HD2 LYS 37 far 0 96 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1240 from cnoeabs.peaks (1.67, 1.59, 28.90 ppm; 4.10 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.5-4.2 3.5=100 HB3 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.1-4.2 3.5=100 HB2 LYS 37 + HD3 LYS 37 OK 76 76 100 100 2.2-4.2 3.5=100 HB3 LYS 37 + HD3 LYS 37 OK 75 75 100 100 2.3-4.2 3.5=100 QB ALA 77 - HD2 LYS 37 far 0 100 0 - 7.5-10.5 QB ALA 77 - HD3 LYS 37 far 0 76 0 - 8.5-9.4 HD2 LYS 84 - HD3 LYS 37 far 0 75 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (1.66, 1.59, 28.90 ppm; 2.41 A): 4 out of 7 assignments used, quality = 0.98: HB2 LYS 37 + HD2 LYS 37 OK 83 100 95 88 2.5-4.2 3.5=31, 1.8/1211=14...(25) HB3 LYS 37 + HD3 LYS 37 OK 59 76 90 87 2.3-4.2 3.5=31, 1211/1.8=14...(27) * HB3 LYS 37 + HD2 LYS 37 OK 53 100 60 88 2.1-4.2 3.5=31, 1.8/1200=14...(26) HB2 LYS 37 + HD3 LYS 37 OK 36 75 55 86 2.2-4.2 3.5=31, 1200/1.8=14...(26) QB ALA 77 - HD2 LYS 37 far 0 100 0 - 7.5-10.5 QB ALA 77 - HD3 LYS 37 far 0 75 0 - 8.5-9.4 HD2 LYS 84 - HD3 LYS 37 far 0 76 0 - 9.4-20.6 Violated in 1 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (1.28, 1.59, 28.90 ppm; 3.90 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 LYS 37 + HD3 LYS 37 OK 76 76 100 100 2.7-3.0 3.0=100 QG2 VAL 78 - HD3 LYS 37 poor 15 76 40 50 5.0-6.0 8860/1330=13...(10) QG2 VAL 78 - HD2 LYS 37 lone 9 100 50 19 4.7-7.0 7979/7980=8, 6488/6490=8 QG2 THR 30 - HD2 LYS 37 far 0 100 0 - 8.3-12.7 QG2 THR 70 - HD2 LYS 37 far 0 90 0 - 9.6-13.2 QG2 THR 30 - HD3 LYS 37 far 0 75 0 - 9.7-12.3 HG2 LYS 21 - HD2 LYS 37 far 0 63 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (1.36, 1.59, 28.90 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 LYS 37 + HD3 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HB3 LEU 20 - HD2 LYS 37 far 0 97 0 - 8.8-11.4 HB3 LEU 20 - HD3 LYS 37 far 0 71 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 37 + HD2 LYS 37 OK 100 100 - 100 HD3 LYS 37 + HD3 LYS 37 OK 50 50 - 100 Peak 1245 from cnoeabs.peaks (1.61, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HD3 LYS 37 + HD3 LYS 37 OK 76 76 - 100 HD2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 Reference assignment not found: HD3 LYS 37 - HD2 LYS 37 Peak 1246 from cnoeabs.peaks (2.84, 1.59, 28.90 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 37 + HD3 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HG3 MET 42 - HD3 LYS 37 far 0 44 0 - 7.2-9.2 HG3 MET 42 - HD2 LYS 37 far 0 68 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (2.90, 1.59, 28.90 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 37 + HD3 LYS 37 OK 76 76 100 100 2.6-3.0 3.0=100 HB3 ASP 73 - HD2 LYS 37 far 0 97 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (7.19, 1.61, 28.90 ppm; 5.76 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 37 + HD3 LYS 37 OK 100 100 100 100 4.1-5.4 5.7=100 H LYS 37 + HD2 LYS 37 OK 76 76 100 100 3.8-4.8 5.7=100 Violated in 0 structures by 0.00 A. Peak 1250 from cnoeabs.peaks (3.94, 1.61, 28.90 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 37 + HD3 LYS 37 OK 100 100 100 100 3.3-4.4 4.8=78, 1185/3.0=44...(32) HA LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.2-5.1 4.8=78, 3.0/6474=45...(27) HA GLU 72 - HD2 LYS 37 far 4 75 5 - 5.8-9.8 HA GLU 72 - HD3 LYS 37 far 0 100 0 - 6.8-8.7 HA LEU 17 - HD3 LYS 37 far 0 96 0 - 9.0-11.0 HA LEU 17 - HD2 LYS 37 far 0 68 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (1.67, 1.61, 28.90 ppm; 4.37 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.2-4.2 3.5=100 HB3 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.3-4.2 3.5=100 HB2 LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.5-4.2 3.5=100 HB3 LYS 37 + HD2 LYS 37 OK 75 75 100 100 2.1-4.2 3.5=100 QB ALA 77 - HD2 LYS 37 far 0 76 0 - 7.5-10.5 QB ALA 77 - HD3 LYS 37 far 0 100 0 - 8.5-9.4 HD2 LYS 84 - HD3 LYS 37 far 0 100 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (1.66, 1.61, 28.90 ppm; 2.40 A): 4 out of 7 assignments used, quality = 0.97: * HB3 LYS 37 + HD3 LYS 37 OK 78 100 90 87 2.3-4.2 3.5=31, 1211/1.8=14...(27) HB2 LYS 37 + HD2 LYS 37 OK 62 75 95 86 2.5-4.2 3.5=31, 1201/1.8=13...(25) HB2 LYS 37 + HD3 LYS 37 OK 48 100 55 86 2.2-4.2 3.5=31, 1200/1.8=14...(26) HB3 LYS 37 + HD2 LYS 37 OK 39 76 60 87 2.1-4.2 3.5=31, 1274/3.0=13...(26) QB ALA 77 - HD2 LYS 37 far 0 75 0 - 7.5-10.5 QB ALA 77 - HD3 LYS 37 far 0 100 0 - 8.5-9.4 HD2 LYS 84 - HD3 LYS 37 far 0 100 0 - 9.4-20.6 Violated in 1 structures by 0.00 A. Peak 1253 from cnoeabs.peaks (1.28, 1.61, 28.90 ppm; 3.74 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 QG2 VAL 78 + HD3 LYS 37 OK 20 100 30 68 5.0-6.0 8860/1330=21...(10) QG2 VAL 78 - HD2 LYS 37 lone 4 76 30 17 4.7-7.0 7979/7980=10...(3) QG2 THR 30 - HD2 LYS 37 far 0 75 0 - 8.3-12.7 QG2 THR 70 - HD2 LYS 37 far 0 63 0 - 9.6-13.2 QG2 THR 30 - HD3 LYS 37 far 0 100 0 - 9.7-12.3 HG2 LYS 21 - HD2 LYS 37 far 0 40 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (1.36, 1.61, 28.90 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HB3 LEU 20 - HD2 LYS 37 far 0 71 0 - 8.8-11.4 HB3 LEU 20 - HD3 LYS 37 far 0 97 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (1.59, 1.61, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HD3 LYS 37 + HD3 LYS 37 OK 76 76 - 100 HD2 LYS 37 + HD2 LYS 37 OK 76 76 - 100 Reference assignment not found: HD2 LYS 37 - HD3 LYS 37 Peak 1256 from cnoeabs.peaks (1.61, 1.61, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 37 + HD3 LYS 37 OK 100 100 - 100 HD2 LYS 37 + HD2 LYS 37 OK 50 50 - 100 Peak 1257 from cnoeabs.peaks (2.84, 1.61, 28.90 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HG3 MET 42 - HD3 LYS 37 far 0 68 0 - 7.2-9.2 HG3 MET 42 - HD2 LYS 37 far 0 44 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (2.90, 1.61, 28.90 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HE3 LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 ASP 73 - HD2 LYS 37 far 0 71 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (3.94, 2.84, 41.84 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 37 + HE2 LYS 37 OK 100 100 100 100 4.5-5.8 6.5=64, 1250/3.0=50...(17) HA GLU 72 - HE2 LYS 37 lone 6 100 75 9 4.8-9.2 2490/8775=6 Violated in 6 structures by 0.02 A. Peak 1262 from cnoeabs.peaks (1.67, 2.84, 41.84 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 37 + HE2 LYS 37 OK 100 100 100 100 2.6-4.6 4.8=100 HB3 LYS 37 + HE2 LYS 37 OK 100 100 100 100 2.9-5.1 4.8=100 QB ALA 77 - HE2 LYS 37 far 0 100 0 - 8.5-10.7 HD2 LYS 84 - HE2 LYS 37 far 0 100 0 - 9.7-22.0 Violated in 0 structures by 0.00 A. Peak 1263 from cnoeabs.peaks (1.66, 2.84, 41.84 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 37 + HE2 LYS 37 OK 99 100 100 99 2.9-5.1 4.8=55, 1274/1.8=44...(20) HB2 LYS 37 + HE2 LYS 37 OK 99 100 100 99 2.6-4.6 4.8=55, 1274/1.8=44...(19) QB ALA 77 - HE2 LYS 37 far 0 100 0 - 8.5-10.7 HD2 LYS 84 - HE2 LYS 37 far 0 100 0 - 9.7-22.0 Violated in 1 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (1.28, 2.84, 41.84 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 37 + HE2 LYS 37 OK 100 100 100 100 2.0-4.2 3.9=100 QG2 VAL 78 - HE2 LYS 37 far 0 100 0 - 6.0-7.7 QG2 THR 30 - HE2 LYS 37 far 0 100 0 - 7.9-12.1 QG2 THR 70 - HE2 LYS 37 far 0 90 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (1.36, 2.84, 41.84 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 37 + HE2 LYS 37 OK 100 100 100 100 3.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (1.59, 2.84, 41.84 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 37 + HE2 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 37 + HE2 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 LEU 35 - HE2 LYS 37 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (1.61, 2.84, 41.84 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 37 + HE2 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 37 + HE2 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HG12 ILE 38 - HE2 LYS 37 poor 13 99 25 54 4.3-7.7 ~1330=13, 407/3.9=10...(11) HB3 LEU 35 - HE2 LYS 37 far 0 60 0 - 8.7-11.3 HB3 MET 76 - HE2 LYS 37 far 0 89 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (2.84, 2.84, 41.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 37 + HE2 LYS 37 OK 100 100 - 100 Peak 1269 from cnoeabs.peaks (2.90, 2.84, 41.84 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 37 + HE2 LYS 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 73 - HE2 LYS 37 far 0 97 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 1273 from cnoeabs.peaks (1.67, 2.90, 41.84 ppm; 3.53 A): 2 out of 14 assignments used, quality = 1.00: HB3 LYS 37 + HE3 LYS 37 OK 97 100 100 98 2.5-4.5 3.0/1276=49, 4.8=40...(20) * HB2 LYS 37 + HE3 LYS 37 OK 97 100 100 97 2.4-4.4 3.0/1276=49, 4.8=40...(19) HD2 LYS 84 - HE3 LYS 80 far 14 92 15 - 2.5-16.9 HD3 LYS 84 - HE3 LYS 80 far 9 92 10 - 3.2-16.3 QB ALA 77 - HE2 LYS 80 far 5 100 5 - 4.5-8.2 HD2 LYS 84 - HE2 LYS 80 far 5 100 5 - 4.2-16.8 HD3 LYS 84 - HE2 LYS 80 far 5 99 5 - 4.9-17.5 QB ALA 77 - HE3 LYS 80 far 0 93 0 - 5.4-8.1 HG12 ILE 22 - HE2 LYS 21 far 0 66 0 - 6.6-8.0 HB3 LYS 37 - HE2 LYS 21 far 0 68 0 - 8.7-11.6 HG3 ARG 63 - HE2 LYS 80 far 0 62 0 - 8.7-13.5 QB ALA 77 - HE3 LYS 37 far 0 100 0 - 9.1-11.3 HB2 LYS 37 - HE2 LYS 21 far 0 69 0 - 9.7-12.7 HG3 ARG 63 - HE3 LYS 80 far 0 53 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (1.66, 2.90, 41.84 ppm; 3.34 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 37 + HE3 LYS 37 OK 96 100 100 96 2.5-4.5 3.0/1276=44, 4.8=34...(20) HB2 LYS 37 + HE3 LYS 37 OK 96 100 100 96 2.4-4.4 3.0/1276=44, 4.8=34...(19) HD2 LYS 84 - HE3 LYS 80 far 9 93 10 - 2.5-16.9 HD3 LYS 84 - HE3 LYS 80 far 9 93 10 - 3.2-16.3 HD2 LYS 84 - HE2 LYS 80 far 5 100 5 - 4.2-16.8 QB ALA 77 - HE2 LYS 80 far 5 100 5 - 4.5-8.2 HD3 LYS 84 - HE2 LYS 80 far 0 100 0 - 4.9-17.5 QB ALA 77 - HE3 LYS 80 far 0 92 0 - 5.4-8.1 HG12 ILE 22 - HE2 LYS 21 far 0 68 0 - 6.6-8.0 HB3 LYS 37 - HE2 LYS 21 far 0 69 0 - 8.7-11.6 QB ALA 77 - HE3 LYS 37 far 0 100 0 - 9.1-11.3 HB2 LYS 37 - HE2 LYS 21 far 0 68 0 - 9.7-12.7 Violated in 7 structures by 0.01 A. Peak 1275 from cnoeabs.peaks (1.28, 2.90, 41.84 ppm; 3.97 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 37 + HE3 LYS 37 OK 100 100 100 100 2.0-3.4 3.9=100 HG2 LYS 21 + HE2 LYS 21 OK 36 36 100 100 2.0-3.6 3.6=100 QG2 VAL 78 - HE3 LYS 37 far 0 100 0 - 6.8-8.1 QG2 VAL 78 - HE2 LYS 80 far 0 100 0 - 8.0-10.6 HG2 LYS 37 - HE2 LYS 21 far 0 69 0 - 8.2-13.9 QG2 THR 30 - HE3 LYS 37 far 0 100 0 - 8.2-12.6 QG2 VAL 78 - HE3 LYS 80 far 0 93 0 - 8.5-10.2 QG2 THR 30 - HE2 LYS 21 far 0 68 0 - 9.0-11.7 QG2 THR 70 - HE3 LYS 37 far 0 90 0 - 9.3-12.6 QG2 VAL 78 - HE2 LYS 21 far 0 68 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (1.36, 2.90, 41.84 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 37 + HE3 LYS 37 OK 99 100 100 99 2.1-4.0 3.9=94, 3.0/1274=34...(15) HB3 LEU 20 - HE2 LYS 21 far 3 64 5 - 5.2-7.7 HG3 LYS 37 - HE2 LYS 21 far 0 69 0 - 8.4-13.3 Violated in 3 structures by 0.01 A. Peak 1277 from cnoeabs.peaks (1.59, 2.90, 41.84 ppm; 3.08 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 37 + HE3 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 76 76 100 100 2.6-3.0 3.0=100 HG3 LYS 21 + HE2 LYS 21 OK 64 68 100 95 2.3-4.0 3.6=63, 504/3.0=30...(19) HB3 LEU 35 - HE2 LYS 21 poor 14 67 35 61 4.0-5.7 526/1.8=21, ~7474=12...(9) HB3 LEU 29 - HE2 LYS 21 far 0 67 0 - 8.1-11.8 HB3 LEU 35 - HE3 LYS 37 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (1.61, 2.90, 41.84 ppm; 3.08 A): 5 out of 13 assignments used, quality = 1.00: * HD3 LYS 37 + HE3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 LYS 37 + HE3 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HD2 LYS 21 + HE2 LYS 21 OK 56 56 100 100 2.3-3.0 3.0=100 HD3 LYS 21 + HE2 LYS 21 OK 56 56 100 100 2.4-3.0 3.0=100 HG3 LYS 21 + HE2 LYS 21 OK 48 52 100 93 2.3-4.0 3.6=63, 484/3.0=24...(18) HB3 LEU 35 - HE2 LYS 21 poor 12 34 35 - 4.0-5.7 HG12 ILE 38 - HE3 LYS 37 far 0 99 0 - 4.7-7.2 HB3 MET 76 - HE2 LYS 80 far 0 88 0 - 6.7-9.1 HB3 MET 76 - HE3 LYS 80 far 0 78 0 - 7.3-9.7 HG12 ILE 38 - HE2 LYS 21 far 0 65 0 - 7.6-10.2 HG LEU 20 - HE2 LYS 21 far 0 64 0 - 7.6-9.2 HB3 LEU 29 - HE2 LYS 21 far 0 55 0 - 8.1-11.8 HB3 LEU 35 - HE3 LYS 37 far 0 60 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (2.84, 2.90, 41.84 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 37 + HE3 LYS 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 18 - HE2 LYS 21 far 2 50 5 - 3.5-7.6 HG3 MET 42 - HE3 LYS 37 far 0 68 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1280 from cnoeabs.peaks (2.90, 2.90, 41.84 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 37 + HE3 LYS 37 OK 100 100 - 100 HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 HE3 LYS 80 + HE3 LYS 80 OK 83 83 - 100 HE2 LYS 21 + HE2 LYS 21 OK 64 64 - 100 Peak 1282 from cnoeabs.peaks (6.76, 3.62, 62.02 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + HA ILE 38 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1283 from cnoeabs.peaks (3.62, 3.62, 62.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 38 + HA ILE 38 OK 100 100 - 100 Peak 1284 from cnoeabs.peaks (2.11, 3.62, 62.02 ppm; 3.68 A): 3 out of 7 assignments used, quality = 1.00: * HB ILE 38 + HA ILE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 41 + HA ILE 38 OK 99 100 100 100 2.5-3.5 1388=59, 3.1/7977=52...(17) HB3 GLU 75 + HA ILE 38 OK 67 99 90 75 3.6-7.0 1320/3.8=20, 1304/3.2=18...(11) HB3 GLU 13 - HA ILE 38 far 0 83 0 - 8.1-14.9 HB3 MET 82 - HA ILE 38 far 0 90 0 - 8.7-10.4 HB2 MET 82 - HA ILE 38 far 0 89 0 - 9.0-11.1 QE MET 27 - HA ILE 38 far 0 97 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (0.77, 3.62, 62.02 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + HA ILE 38 OK 100 100 100 100 2.2-2.4 3.2=100 QD2 LEU 20 + HA ILE 38 OK 51 100 55 92 4.3-5.7 7411/3.6=23, 1297/3.0=22...(20) QD1 LEU 17 - HA ILE 38 far 0 60 0 - 5.6-6.7 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.62, 3.62, 62.02 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 38 + HA ILE 38 OK 100 100 100 100 2.9-3.3 3.8=100 HD3 LYS 37 + HA ILE 38 OK 96 99 100 98 2.6-3.6 6497/3.0=36...(17) HG LEU 20 - HA ILE 38 far 0 100 0 - 6.8-8.0 HG3 LYS 21 - HA ILE 38 far 0 65 0 - 8.5-10.4 HD2 LYS 21 - HA ILE 38 far 0 99 0 - 9.2-12.6 HB3 MET 76 - HA ILE 38 far 0 98 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (0.99, 3.62, 62.02 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 38 + HA ILE 38 OK 100 100 100 100 3.7-3.8 3.8=100 QG1 VAL 50 - HA ILE 38 far 0 100 0 - 6.9-8.1 QD1 LEU 29 - HA ILE 38 far 0 99 0 - 9.0-10.8 QG1 VAL 81 - HA ILE 38 far 0 60 0 - 9.0-10.0 QG2 ILE 19 - HA ILE 38 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (0.57, 3.62, 62.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + HA ILE 38 OK 100 100 100 100 1.9-2.2 1327=97, 6499/3.0=44...(22) QD1 LEU 35 - HA ILE 38 far 0 78 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (8.13, 3.62, 62.02 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 39 + HA ILE 38 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1290 from cnoeabs.peaks (7.48, 3.62, 62.02 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA ILE 38 OK 100 100 100 100 3.2-3.8 6534=100, 6544/1388=60...(15) H PHE 74 - HA ILE 38 far 0 99 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 1291 from cnoeabs.peaks (2.11, 3.62, 62.02 ppm; 3.68 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 41 + HA ILE 38 OK 100 100 100 100 2.5-3.5 1388=59, 3.1/7977=52...(17) HB ILE 38 + HA ILE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 75 + HA ILE 38 OK 67 100 90 75 3.6-7.0 1320/3.8=20, 1304/3.2=17...(11) HG2 ARG 16 - HA ILE 38 far 0 68 0 - 7.8-11.3 HB3 GLU 13 - HA ILE 38 far 0 71 0 - 8.1-14.9 HB3 MET 82 - HA ILE 38 far 0 97 0 - 8.7-10.4 HB2 MET 82 - HA ILE 38 far 0 78 0 - 9.0-11.1 QE MET 27 - HA ILE 38 far 0 90 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1292 from cnoeabs.peaks (1.74, 3.62, 62.02 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 41 + HA ILE 38 OK 100 100 100 100 4.0-4.8 1.8/1388=84, 1397=83...(12) HB2 MET 42 - HA ILE 38 far 0 60 0 - 6.5-8.6 HB2 MET 76 - HA ILE 38 far 0 68 0 - 8.5-9.9 Violated in 11 structures by 0.04 A. Peak 1293 from cnoeabs.peaks (3.75, 2.11, 34.06 ppm; 4.03 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 35 + HB ILE 38 OK 100 100 100 100 2.0-3.0 1074=100, 1073/6495=56...(17) HA ARG 36 + HB ILE 38 OK 69 99 90 78 5.2-5.6 1124/1301=43...(9) HA GLU 75 + HB ILE 38 OK 42 65 70 92 5.0-6.3 8779/3.2=37, ~8777=25...(18) HA ALA 57 - HB ILE 38 far 0 100 0 - 9.6-10.7 HA ILE 19 - HB ILE 38 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (6.76, 2.11, 34.06 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + HB ILE 38 OK 100 100 100 100 2.5-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (3.62, 2.11, 34.06 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 38 + HB ILE 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 21 - HB ILE 38 far 0 100 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (2.11, 2.11, 34.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 38 + HB ILE 38 OK 100 100 - 100 Peak 1297 from cnoeabs.peaks (0.77, 2.11, 34.06 ppm; 3.42 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 38 + HB ILE 38 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 20 + HB ILE 38 OK 98 100 100 98 2.0-3.9 2.1/7421=46...(30) QD1 LEU 17 + HB ILE 38 OK 33 60 100 54 3.7-4.6 7329/7910=14...(9) QD1 ILE 22 - HB ILE 38 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (1.62, 2.11, 34.06 ppm; 3.95 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 38 + HB ILE 38 OK 100 100 100 100 2.4-2.5 3.0=100 HG LEU 20 + HB ILE 38 OK 74 100 75 98 4.7-5.8 2.1/7421=59, 2.1/1297=35...(28) HD3 LYS 37 + HB ILE 38 OK 26 99 30 89 4.7-6.2 6497/6495=31...(16) HG3 LYS 21 - HB ILE 38 far 0 65 0 - 5.5-7.5 HD2 LYS 21 - HB ILE 38 far 0 99 0 - 6.4-9.7 HD3 LYS 21 - HB ILE 38 far 0 99 0 - 7.9-9.9 HB3 LEU 29 - HB ILE 38 far 0 71 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (0.99, 2.11, 34.06 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 38 + HB ILE 38 OK 100 100 100 100 2.4-2.5 3.0=100 QG1 VAL 50 - HB ILE 38 far 10 100 10 - 5.1-6.6 QD1 LEU 29 - HB ILE 38 far 0 99 0 - 6.8-8.6 QG2 ILE 19 - HB ILE 38 far 0 99 0 - 7.7-9.0 QG2 VAL 69 - HB ILE 38 far 0 90 0 - 9.1-10.3 QG1 VAL 81 - HB ILE 38 far 0 60 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1300 from cnoeabs.peaks (0.57, 2.11, 34.06 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + HB ILE 38 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 35 + HB ILE 38 OK 78 78 100 100 2.8-5.5 2.1/7910=59, 3.8/1074=58...(19) Violated in 0 structures by 0.00 A. Peak 1301 from cnoeabs.peaks (8.13, 2.11, 34.06 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 39 + HB ILE 38 OK 100 100 100 100 2.3-2.9 6509=81, 6500/6495=69...(20) H HIS 23 - HB ILE 38 far 0 96 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (6.76, 0.77, 17.58 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + QG2 ILE 38 OK 100 100 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1303 from cnoeabs.peaks (3.62, 0.77, 17.58 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 38 + QG2 ILE 38 OK 100 100 100 100 2.2-2.4 3.2=100 HA LYS 21 - QG2 ILE 38 far 0 100 0 - 6.4-8.3 HA2 GLY 47 - QG2 ILE 38 far 0 78 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 1304 from cnoeabs.peaks (2.11, 0.77, 17.58 ppm; 3.35 A): 3 out of 8 assignments used, quality = 1.00: * HB ILE 38 + QG2 ILE 38 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 41 + QG2 ILE 38 OK 97 100 100 98 3.2-3.9 3.1/7890=51...(24) HB3 GLU 75 + QG2 ILE 38 OK 84 99 95 89 3.7-5.9 1320/3.1=19, 3.0/7889=19...(19) QE MET 27 - QG2 ILE 38 far 0 97 0 - 5.7-7.0 HB3 MET 82 - QG2 ILE 38 far 0 90 0 - 7.1-8.7 HB2 MET 82 - QG2 ILE 38 far 0 89 0 - 7.4-9.3 HB3 GLU 13 - QG2 ILE 38 far 0 83 0 - 7.7-13.0 HB2 MET 27 - QG2 ILE 38 far 0 83 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1305 from cnoeabs.peaks (0.77, 0.77, 17.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 38 + QG2 ILE 38 OK 100 100 - 100 Peak 1306 from cnoeabs.peaks (1.62, 0.77, 17.58 ppm; 3.75 A): 3 out of 9 assignments used, quality = 1.00: * HG12 ILE 38 + QG2 ILE 38 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 20 + QG2 ILE 38 OK 98 100 100 98 3.9-4.7 2.1/425=34, ~7421=33...(30) HD3 LYS 37 + QG2 ILE 38 OK 82 99 95 87 4.4-5.3 1330/3.2=28, 6497/4.0=23...(18) HG3 LYS 21 - QG2 ILE 38 far 0 65 0 - 5.9-7.8 HD2 LYS 21 - QG2 ILE 38 far 0 99 0 - 6.8-9.4 HB3 MET 76 - QG2 ILE 38 far 0 98 0 - 7.2-8.1 HD3 LYS 21 - QG2 ILE 38 far 0 99 0 - 8.0-9.7 HB3 LEU 29 - QG2 ILE 38 far 0 71 0 - 8.1-9.0 HB2 LYS 51 - QG2 ILE 38 far 0 90 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (0.99, 0.77, 17.58 ppm; 3.46 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 38 + QG2 ILE 38 OK 100 100 100 100 2.2-2.4 3.1=100 QG1 VAL 50 + QG2 ILE 38 OK 75 100 95 78 4.0-5.1 8163/7885=32, 8177=20...(14) QD1 LEU 29 - QG2 ILE 38 far 0 99 0 - 6.1-7.8 QG1 VAL 81 - QG2 ILE 38 far 0 60 0 - 6.2-7.2 QG2 ILE 19 - QG2 ILE 38 far 0 99 0 - 6.6-7.5 QG2 VAL 69 - QG2 ILE 38 far 0 90 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 1308 from cnoeabs.peaks (0.57, 0.77, 17.58 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + QG2 ILE 38 OK 100 100 100 100 1.9-2.1 3.2=100 QD1 LEU 35 + QG2 ILE 38 OK 22 78 30 94 3.0-5.7 2.1/7911=37, ~7910=23...(22) Violated in 0 structures by 0.00 A. Peak 1309 from cnoeabs.peaks (8.13, 0.77, 17.58 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 39 + QG2 ILE 38 OK 100 100 100 100 3.3-3.7 4.3=100 H HIS 23 - QG2 ILE 38 far 0 96 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (6.76, 1.62, 26.09 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 38 + HG12 ILE 38 OK 100 100 100 100 1.9-2.1 6498/1.8=83, 6499/2.1=75...(21) H ILE 38 - HG3 LYS 21 far 0 64 0 - 6.9-8.7 H ILE 38 - HG LEU 20 far 0 84 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 1311 from cnoeabs.peaks (3.62, 1.62, 26.09 ppm; 4.12 A): 2 out of 9 assignments used, quality = 1.00: * HA ILE 38 + HG12 ILE 38 OK 100 100 100 100 2.9-3.3 3.8=100 HA LYS 21 + HG3 LYS 21 OK 63 63 100 100 2.5-3.1 4.0=100 HA ILE 22 - HG3 LYS 21 far 0 54 0 - 6.4-6.6 HA LYS 21 - HG LEU 20 far 0 84 0 - 6.4-6.6 HA ILE 38 - HG LEU 20 far 0 84 0 - 6.8-8.0 HA2 GLY 47 - HG LEU 20 far 0 59 0 - 6.9-9.5 HA LYS 21 - HG12 ILE 38 far 0 100 0 - 7.7-9.9 HA ILE 38 - HG3 LYS 21 far 0 64 0 - 8.5-10.4 HA ILE 22 - HG LEU 20 far 0 74 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (2.11, 1.62, 26.09 ppm; 3.94 A): 3 out of 13 assignments used, quality = 1.00: * HB ILE 38 + HG12 ILE 38 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 GLU 75 + HG12 ILE 38 OK 87 99 90 97 4.5-7.3 1320/1.8=35, ~7902=34...(16) HB ILE 38 + HG LEU 20 OK 62 84 75 99 4.7-5.8 7421/2.1=57, 1298=37...(28) HB ILE 38 - HG3 LYS 21 far 0 64 0 - 5.5-7.5 HB2 LEU 41 - HG12 ILE 38 far 0 100 0 - 5.5-6.6 QE MET 27 - HG LEU 20 far 0 78 0 - 6.8-8.5 HB2 LEU 41 - HG LEU 20 far 0 83 0 - 7.2-9.0 QE MET 27 - HG3 LYS 21 far 0 58 0 - 7.5-8.9 QE MET 27 - HG12 ILE 38 far 0 97 0 - 8.4-9.5 HB3 GLU 13 - HG LEU 20 far 0 63 0 - 9.4-13.4 HB3 GLU 13 - HG12 ILE 38 far 0 83 0 - 9.4-16.4 HB2 MET 27 - HG3 LYS 21 far 0 46 0 - 9.6-10.7 HB2 MET 27 - HG LEU 20 far 0 63 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (0.77, 1.62, 26.09 ppm; 3.35 A): 5 out of 13 assignments used, quality = 1.00: * QG2 ILE 38 + HG12 ILE 38 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 20 + HG LEU 20 OK 84 84 100 100 2.1-2.1 2.1=100 QG2 ILE 38 + HG LEU 20 OK 80 84 100 95 3.9-4.7 425/2.1=31, ~7421=26...(27) QD2 LEU 20 + HG12 ILE 38 OK 51 100 55 93 3.6-5.6 1329/2.1=27, 1321/1.8=27...(24) QD1 LEU 17 + HG3 LYS 21 OK 25 31 100 81 2.4-4.0 7331/3.6=21, 2.1/7326=19...(20) QD1 LEU 17 - HG LEU 20 poor 20 44 45 - 4.0-5.5 QD1 LEU 17 - HG12 ILE 38 poor 15 60 25 - 4.7-5.5 QD2 LEU 20 - HG3 LYS 21 far 3 64 5 - 4.5-6.3 QD1 ILE 22 - HG3 LYS 21 far 3 61 5 - 4.6-6.6 QG2 ILE 38 - HG3 LYS 21 far 0 64 0 - 5.9-7.8 HG3 LYS 51 - HG LEU 20 far 0 84 0 - 6.4-9.9 QD1 ILE 22 - HG LEU 20 far 0 82 0 - 6.6-7.5 HG2 LYS 51 - HG LEU 20 far 0 84 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (1.62, 1.62, 26.09 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 38 + HG12 ILE 38 OK 100 100 - 100 HG LEU 20 + HG LEU 20 OK 84 84 - 100 HG3 LYS 21 + HG3 LYS 21 OK 34 34 - 100 Peak 1315 from cnoeabs.peaks (0.99, 1.62, 26.09 ppm; 3.13 A): 3 out of 18 assignments used, quality = 1.00: * HG13 ILE 38 + HG12 ILE 38 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 50 + HG LEU 20 OK 80 84 100 95 1.9-2.6 8164=46, 7441/2.1=27...(29) QG2 ILE 19 + HG LEU 20 OK 65 82 90 88 3.7-5.0 7429/3.7=18, 7402=17...(25) QD1 LEU 29 - HG3 LYS 21 far 3 61 5 - 4.3-5.9 HG13 ILE 22 - HG3 LYS 21 far 0 49 0 - 5.5-7.7 QG1 VAL 50 - HG3 LYS 21 far 0 63 0 - 5.9-7.9 HG13 ILE 38 - HG LEU 20 far 0 84 0 - 6.3-7.3 HG13 ILE 38 - HG3 LYS 21 far 0 64 0 - 6.4-8.4 QG2 ILE 19 - HG3 LYS 21 far 0 61 0 - 6.6-8.1 QD1 LEU 29 - HG12 ILE 38 far 0 99 0 - 6.8-8.6 QG1 VAL 81 - HG LEU 20 far 0 44 0 - 7.1-8.6 QG1 VAL 50 - HG12 ILE 38 far 0 100 0 - 7.1-8.6 QD1 LEU 29 - HG LEU 20 far 0 82 0 - 7.4-9.0 QG2 VAL 69 - HG12 ILE 38 far 0 90 0 - 8.9-10.1 QG2 VAL 69 - HG LEU 20 far 0 71 0 - 9.0-10.9 HG13 ILE 22 - HG LEU 20 far 0 67 0 - 9.0-10.1 QG2 VAL 69 - HG3 LYS 21 far 0 52 0 - 9.0-11.3 QG2 ILE 19 - HG12 ILE 38 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1316 from cnoeabs.peaks (0.57, 1.62, 26.09 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * QD1 ILE 38 + HG12 ILE 38 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 35 + HG3 LYS 21 OK 41 43 100 96 1.9-2.8 7785/1.8=49, 7798/4.0=30...(22) QD1 LEU 35 + HG LEU 20 OK 32 59 55 98 3.9-6.7 7434/3.0=38, ~7438=36...(30) QD1 LEU 35 - HG12 ILE 38 far 8 78 10 - 4.0-5.9 QD1 ILE 38 - HG LEU 20 far 0 84 0 - 6.7-7.5 QD1 ILE 38 - HG3 LYS 21 far 0 64 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.13, 1.62, 26.09 ppm; 4.90 A): 4 out of 7 assignments used, quality = 1.00: * H ALA 39 + HG12 ILE 38 OK 100 100 100 100 3.9-4.3 1333/2.1=84, 1301/3.0=81...(20) H ALA 39 + HG LEU 20 OK 80 84 95 100 5.2-6.7 7410/2.1=91, 7411/2.1=59...(17) H HIS 23 + HG LEU 20 OK 44 77 70 83 5.9-6.5 6221/3.7=59, 7411/2.1=24...(7) H HIS 23 + HG3 LYS 21 OK 42 57 95 79 5.8-6.9 6224/6206=42...(5) H ALA 39 - HG3 LYS 21 far 6 64 10 - 6.1-8.1 H ALA 15 - HG LEU 20 far 0 79 0 - 9.9-11.1 H ALA 15 - HG3 LYS 21 far 0 59 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (6.76, 0.99, 26.09 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + HG13 ILE 38 OK 100 100 100 100 3.5-3.6 6498=100, 6499/2.1=80...(18) Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (3.62, 0.99, 26.09 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 38 + HG13 ILE 38 OK 100 100 100 100 3.7-3.8 3.8=100 HA LYS 21 - HG13 ILE 38 far 0 100 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (2.11, 0.99, 26.09 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 38 + HG13 ILE 38 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 GLU 75 + HG13 ILE 38 OK 86 99 90 96 4.5-6.9 ~7902=33, ~8783=32...(16) HB2 LEU 41 - HG13 ILE 38 far 0 100 0 - 6.0-6.8 QE MET 27 - HG13 ILE 38 far 0 97 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1321 from cnoeabs.peaks (0.77, 0.99, 26.09 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + HG13 ILE 38 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 20 + HG13 ILE 38 OK 99 100 100 99 3.2-4.7 7438/7914=37...(30) QD1 LEU 17 - HG13 ILE 38 poor 18 60 30 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (1.62, 0.99, 26.09 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 38 + HG13 ILE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 37 - HG13 ILE 38 far 0 99 0 - 4.8-6.6 HG LEU 20 - HG13 ILE 38 far 0 100 0 - 6.3-7.3 HG3 LYS 21 - HG13 ILE 38 far 0 65 0 - 6.4-8.4 HB3 LEU 29 - HG13 ILE 38 far 0 71 0 - 7.7-8.6 HD2 LYS 21 - HG13 ILE 38 far 0 99 0 - 7.8-10.9 HD3 LYS 21 - HG13 ILE 38 far 0 99 0 - 9.1-10.8 HB3 MET 76 - HG13 ILE 38 far 0 98 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (0.99, 0.99, 26.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 38 + HG13 ILE 38 OK 100 100 - 100 Peak 1324 from cnoeabs.peaks (0.57, 0.99, 26.09 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + HG13 ILE 38 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 35 + HG13 ILE 38 OK 42 78 55 96 3.3-5.7 2.1/7914=38, ~7912=31...(20) Violated in 0 structures by 0.00 A. Peak 1325 from cnoeabs.peaks (8.13, 0.99, 26.09 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 39 + HG13 ILE 38 OK 100 100 100 100 4.7-5.1 1333/2.1=91...(17) H HIS 23 - HG13 ILE 38 far 0 96 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (6.76, 0.57, 10.58 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 38 + QD1 ILE 38 OK 100 100 100 100 2.6-3.3 6499=100, 6498/2.1=84...(23) Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (3.62, 0.57, 10.58 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 38 + QD1 ILE 38 OK 100 100 100 100 1.9-2.2 1288=100, 3.0/6499=44...(22) HA LYS 21 - QD1 ILE 38 far 0 100 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (2.11, 0.57, 10.58 ppm; 3.83 A): 3 out of 7 assignments used, quality = 1.00: * HB ILE 38 + QD1 ILE 38 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 GLU 75 + QD1 ILE 38 OK 99 99 100 99 2.0-4.2 3.0/7902=55, 3.0/8779=53...(21) HB2 LEU 41 + QD1 ILE 38 OK 96 100 100 96 3.7-4.7 1388/1288=46...(16) QE MET 27 - QD1 ILE 38 far 0 97 0 - 6.9-7.9 HB3 MET 82 - QD1 ILE 38 far 0 90 0 - 8.3-10.0 HB2 MET 82 - QD1 ILE 38 far 0 89 0 - 8.5-10.7 HB3 GLU 13 - QD1 ILE 38 far 0 83 0 - 8.8-14.6 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (0.77, 0.57, 10.58 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + QD1 ILE 38 OK 100 100 100 100 1.9-2.1 3.2=90, 3.2/1288=44...(26) QD2 LEU 20 + QD1 ILE 38 OK 62 100 65 95 4.0-5.0 7438/7912=26...(34) QD1 LEU 17 - QD1 ILE 38 far 0 60 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 1330 from cnoeabs.peaks (1.62, 0.57, 10.58 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 38 + QD1 ILE 38 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 37 + QD1 ILE 38 OK 89 99 100 90 2.3-3.8 3.0/7899=22...(23) HG LEU 20 - QD1 ILE 38 far 0 100 0 - 6.7-7.5 HB3 MET 76 - QD1 ILE 38 far 0 98 0 - 7.0-7.5 HG3 LYS 21 - QD1 ILE 38 far 0 65 0 - 7.3-9.0 HB3 LEU 29 - QD1 ILE 38 far 0 71 0 - 7.8-8.6 HD2 LYS 21 - QD1 ILE 38 far 0 99 0 - 8.3-11.0 HD3 LYS 21 - QD1 ILE 38 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1331 from cnoeabs.peaks (0.99, 0.57, 10.58 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 38 + QD1 ILE 38 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 29 - QD1 ILE 38 far 0 99 0 - 6.5-8.0 QG1 VAL 50 - QD1 ILE 38 far 0 100 0 - 6.5-7.6 QG2 VAL 69 - QD1 ILE 38 far 0 90 0 - 7.3-8.0 QG1 VAL 81 - QD1 ILE 38 far 0 60 0 - 8.0-9.0 QG2 ILE 19 - QD1 ILE 38 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1332 from cnoeabs.peaks (0.57, 0.57, 10.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 38 + QD1 ILE 38 OK 100 100 - 100 Peak 1333 from cnoeabs.peaks (8.13, 0.57, 10.58 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 39 + QD1 ILE 38 OK 100 100 100 100 4.4-4.7 3.6/1288=77...(21) H HIS 23 - QD1 ILE 38 far 0 96 0 - 9.8-11.2 Violated in 19 structures by 0.08 A. Peak 1334 from cnoeabs.peaks (8.13, 3.70, 55.86 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 39 + HA ALA 39 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 15 - HA ALA 39 far 0 97 0 - 8.6-10.2 H HIS 23 - HA ALA 39 far 0 96 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1335 from cnoeabs.peaks (3.70, 3.70, 55.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 39 + HA ALA 39 OK 100 100 - 100 Peak 1336 from cnoeabs.peaks (1.44, 3.70, 55.86 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 39 + HA ALA 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 16 - HA ALA 39 far 0 93 0 - 4.6-6.6 QB ALA 45 - HA ALA 39 far 0 76 0 - 5.4-6.5 HG LEU 35 - HA ALA 39 far 0 81 0 - 7.8-9.4 QB ALA 79 - HA ALA 39 far 0 60 0 - 9.2-10.9 HG3 LYS 84 - HA ALA 39 far 0 99 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 1337 from cnoeabs.peaks (8.39, 3.70, 55.86 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + HA ALA 39 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (3.75, 1.44, 17.36 ppm; 3.15 A): 1 out of 7 assignments used, quality = 0.96: * HA ARG 36 + QB ALA 39 OK 96 100 100 96 3.0-3.5 1125=75, 1124/2.9=32...(14) HA GLU 75 - QB ALA 79 far 6 42 15 - 4.3-5.7 HA LEU 35 - QB ALA 39 far 5 99 5 - 4.6-5.3 HA VAL 81 - QB ALA 79 far 0 51 0 - 6.5-6.9 HA ILE 19 - QB ALA 39 far 0 99 0 - 6.9-7.6 HA GLU 75 - QB ALA 39 far 0 85 0 - 7.2-8.5 HA ALA 57 - QB ALA 79 far 0 50 0 - 7.6-8.3 Violated in 17 structures by 0.16 A. Peak 1339 from cnoeabs.peaks (8.13, 1.44, 17.36 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 39 + QB ALA 39 OK 100 100 100 100 2.0-2.2 2.9=100 H ALA 15 - QB ALA 39 far 0 97 0 - 5.7-7.1 H HIS 23 - QB ALA 39 far 0 96 0 - 7.8-8.9 H ALA 39 - QB ALA 79 far 0 57 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1340 from cnoeabs.peaks (3.70, 1.44, 17.36 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 39 + QB ALA 39 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 75 - QB ALA 79 far 2 35 5 - 4.3-5.7 HA GLU 75 - QB ALA 39 far 0 73 0 - 7.2-8.5 HD2 PRO 11 - QB ALA 39 far 0 95 0 - 8.2-12.8 HA ALA 39 - QB ALA 79 far 0 57 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1341 from cnoeabs.peaks (1.44, 1.44, 17.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 39 + QB ALA 39 OK 100 100 - 100 QB ALA 79 + QB ALA 79 OK 28 28 - 100 Peak 1342 from cnoeabs.peaks (8.39, 1.44, 17.36 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 40 + QB ALA 39 OK 100 100 100 100 2.5-2.9 3.6=100 H VAL 81 + QB ALA 79 OK 49 53 100 92 4.4-4.9 7131/3.6=57, 7113/2.9=41...(11) H ALA 57 - QB ALA 79 far 0 26 0 - 8.2-8.7 H GLU 40 - QB ALA 79 far 0 57 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (8.39, 3.87, 58.63 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 40 + HA GLU 40 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 57 + HA GLU 56 OK 33 33 100 100 3.5-3.6 3.6=100 H GLU 40 - HA GLU 14 far 0 68 0 - 6.8-8.9 H VAL 81 - HA GLU 56 far 0 65 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (3.87, 3.87, 58.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 40 + HA GLU 40 OK 100 100 - 100 HA GLU 56 + HA GLU 56 OK 66 66 - 100 HA GLU 14 + HA GLU 14 OK 46 46 - 100 Peak 1345 from cnoeabs.peaks (2.20, 3.87, 58.63 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 40 + HA GLU 40 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 40 + HA GLU 40 OK 99 100 100 99 2.5-3.8 1367=65, 1.8/1374=51...(13) HB2 ARG 16 - HA GLU 14 far 0 49 0 - 5.1-6.7 HB2 ARG 16 - HA GLU 40 far 0 83 0 - 5.8-8.6 HG2 GLU 40 - HA GLU 14 far 0 68 0 - 6.6-10.8 HB2 GLU 40 - HA GLU 14 far 0 68 0 - 6.7-10.3 HB VAL 78 - HA GLU 40 far 0 71 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 1346 from cnoeabs.peaks (2.04, 3.87, 58.63 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 40 + HA GLU 40 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 56 + HA GLU 56 OK 67 70 100 96 2.6-3.7 3.9=61, 6738/3.0=40...(13) HG LEU 41 - HA GLU 40 far 0 100 0 - 5.2-6.1 HG2 PRO 43 - HA GLU 40 far 0 73 0 - 5.9-8.2 HB2 LYS 80 - HA GLU 56 far 0 66 0 - 6.5-8.1 HB3 GLU 40 - HA GLU 14 far 0 68 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 1347 from cnoeabs.peaks (2.20, 3.87, 58.63 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLU 40 + HA GLU 40 OK 100 100 100 100 2.3-3.0 2.9=100 * HG2 GLU 40 + HA GLU 40 OK 99 100 100 99 2.5-3.8 1367=65, 1.8/1374=51...(13) HB2 ARG 16 - HA GLU 14 far 0 49 0 - 5.1-6.7 HB2 ARG 16 - HA GLU 40 far 0 83 0 - 5.8-8.6 HG2 GLU 40 - HA GLU 14 far 0 68 0 - 6.6-10.8 HB2 GLU 40 - HA GLU 14 far 0 68 0 - 6.7-10.3 HB VAL 78 - HA GLU 40 far 0 71 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (2.42, 3.87, 58.63 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 40 + HA GLU 40 OK 100 100 100 100 2.4-4.2 4.1=100 HG3 GLU 40 - HA GLU 14 far 0 68 0 - 6.2-10.3 HG CYS 54 - HA GLU 56 far 0 56 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (7.48, 3.87, 58.63 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 41 + HA GLU 40 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 41 - HA GLU 14 far 0 68 0 - 9.1-11.2 H PHE 74 - HA GLU 56 far 0 68 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (3.94, 2.20, 29.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: * HA LYS 37 + HB2 GLU 40 OK 99 100 100 99 2.2-4.7 1358/1.8=76, 7949/3.0=55...(9) HA LEU 17 - HB2 GLU 40 far 0 96 0 - 7.2-9.3 HA ARG 16 - HB2 GLU 40 far 0 99 0 - 9.8-11.9 Violated in 7 structures by 0.10 A. Peak 1351 from cnoeabs.peaks (8.39, 2.20, 29.52 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + HB2 GLU 40 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1352 from cnoeabs.peaks (3.87, 2.20, 29.52 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 40 + HB2 GLU 40 OK 100 100 100 100 2.3-3.0 2.9=100 HA GLU 14 - HB2 GLU 40 far 0 78 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (2.20, 2.20, 29.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 40 + HB2 GLU 40 OK 100 100 - 100 Peak 1354 from cnoeabs.peaks (2.04, 2.20, 29.52 ppm; 2.90 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 40 + HB2 GLU 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 41 + HB2 GLU 40 OK 24 100 55 44 3.6-6.0 1406/4.6=19, 6528/4.0=11...(6) HG2 PRO 43 - HB2 GLU 40 far 0 73 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 1355 from cnoeabs.peaks (2.20, 2.20, 29.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 40 + HB2 GLU 40 OK 100 100 - 100 Reference assignment not found: HG2 GLU 40 - HB2 GLU 40 Peak 1356 from cnoeabs.peaks (2.42, 2.20, 29.52 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + HB2 GLU 40 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (7.48, 2.20, 29.52 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + HB2 GLU 40 OK 100 100 100 100 2.9-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (3.94, 2.04, 29.52 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: * HA LYS 37 + HB3 GLU 40 OK 99 100 100 99 2.4-4.6 1350/1.8=75, 1193=58...(7) HA LEU 17 - HB3 GLU 40 far 0 96 0 - 7.0-9.4 HA ARG 16 - HB3 GLU 40 far 0 99 0 - 9.0-12.3 Violated in 11 structures by 0.20 A. Peak 1359 from cnoeabs.peaks (8.39, 2.04, 29.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + HB3 GLU 40 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1360 from cnoeabs.peaks (3.87, 2.04, 29.52 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 40 + HB3 GLU 40 OK 100 100 100 100 2.4-3.0 2.9=100 HA GLU 14 - HB3 GLU 40 far 0 78 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 1361 from cnoeabs.peaks (2.20, 2.04, 29.52 ppm; 2.66 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 40 + HB3 GLU 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 40 + HB3 GLU 40 OK 92 100 100 92 2.2-2.8 3.0=70, 1367/2.9=27...(8) HB2 ARG 16 - HB3 GLU 40 far 0 83 0 - 7.3-11.2 HB VAL 78 - HB3 GLU 40 far 0 71 0 - 8.3-10.5 HG2 GLN 71 - HB3 GLU 40 far 0 60 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 1362 from cnoeabs.peaks (2.04, 2.04, 29.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 40 + HB3 GLU 40 OK 100 100 - 100 Peak 1363 from cnoeabs.peaks (2.20, 2.04, 29.52 ppm; 2.66 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 40 + HB3 GLU 40 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 GLU 40 + HB3 GLU 40 OK 92 100 100 92 2.2-2.8 3.0=70, 1367/2.9=27...(8) HB2 ARG 16 - HB3 GLU 40 far 0 83 0 - 7.3-11.2 HB VAL 78 - HB3 GLU 40 far 0 71 0 - 8.3-10.5 HG2 GLN 71 - HB3 GLU 40 far 0 60 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 1364 from cnoeabs.peaks (2.42, 2.04, 29.52 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + HB3 GLU 40 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (7.48, 2.04, 29.52 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + HB3 GLU 40 OK 100 100 100 100 2.9-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (8.39, 2.20, 36.00 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + HG2 GLU 40 OK 100 100 100 100 2.8-3.9 6530/1.8=86, 3.0/1367=62...(12) Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (3.87, 2.20, 36.00 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 40 + HG2 GLU 40 OK 100 100 100 100 2.5-3.8 4.1=82, 1374/1.8=69...(13) HA GLU 14 - HG2 GLU 40 far 0 78 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 1368 from cnoeabs.peaks (2.20, 2.20, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 40 + HG2 GLU 40 OK 100 100 - 100 Reference assignment not found: HB2 GLU 40 - HG2 GLU 40 Peak 1369 from cnoeabs.peaks (2.04, 2.20, 36.00 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 40 + HG2 GLU 40 OK 100 100 100 100 2.2-2.8 3.0=100 HG LEU 41 - HG2 GLU 40 poor 12 100 25 47 2.7-7.0 1406/4.9=19...(5) HG2 PRO 43 - HG2 GLU 40 far 0 73 0 - 7.1-11.4 Violated in 0 structures by 0.00 A. Peak 1370 from cnoeabs.peaks (2.20, 2.20, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 40 + HG2 GLU 40 OK 100 100 - 100 Peak 1371 from cnoeabs.peaks (2.42, 2.20, 36.00 ppm; 2.71 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + HG2 GLU 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1372 from cnoeabs.peaks (7.48, 2.20, 36.00 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + HG2 GLU 40 OK 100 100 100 100 2.4-5.3 4.9=100 Violated in 3 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (8.39, 2.42, 36.00 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + HG3 GLU 40 OK 100 100 100 100 2.2-3.3 6530=100, 1366/1.8=72...(13) Violated in 0 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (3.87, 2.42, 36.00 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 40 + HG3 GLU 40 OK 100 100 100 100 2.4-4.2 4.1=96, 1367/1.8=81...(12) HA GLU 14 - HG3 GLU 40 far 0 78 0 - 6.2-10.3 Violated in 3 structures by 0.02 A. Peak 1375 from cnoeabs.peaks (2.20, 2.42, 36.00 ppm; 2.63 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 40 + HG3 GLU 40 OK 100 100 100 100 1.8-1.8 1.8=100 * HB2 GLU 40 + HG3 GLU 40 OK 93 100 100 93 2.4-3.0 3.0=67, 2.9/1374=23...(11) HB2 ARG 16 - HG3 GLU 40 far 0 83 0 - 5.9-11.4 HB VAL 78 - HG3 GLU 40 far 0 71 0 - 7.7-11.2 HG2 GLN 71 - HG3 GLU 40 far 0 60 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (2.04, 2.42, 36.00 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 40 + HG3 GLU 40 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 41 - HG3 GLU 40 poor 15 100 25 61 3.5-6.6 1406/6542=29...(5) HG2 PRO 43 - HG3 GLU 40 far 0 73 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 1377 from cnoeabs.peaks (2.20, 2.42, 36.00 ppm; 2.63 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 40 + HG3 GLU 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 40 + HG3 GLU 40 OK 93 100 100 93 2.4-3.0 3.0=67, 2.9/1374=23...(11) HB2 ARG 16 - HG3 GLU 40 far 0 83 0 - 5.9-11.4 HB VAL 78 - HG3 GLU 40 far 0 71 0 - 7.7-11.2 HG2 GLN 71 - HG3 GLU 40 far 0 60 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 1378 from cnoeabs.peaks (2.42, 2.42, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + HG3 GLU 40 OK 100 100 - 100 Peak 1379 from cnoeabs.peaks (7.48, 2.42, 36.00 ppm; 6.03 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + HG3 GLU 40 OK 100 100 100 100 2.9-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 1380 from cnoeabs.peaks (7.48, 4.23, 54.98 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA LEU 41 OK 100 100 100 100 2.8-2.9 2.9=100 H GLN 83 - HA LEU 41 far 0 76 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (4.23, 4.23, 54.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 41 + HA LEU 41 OK 100 100 - 100 Peak 1382 from cnoeabs.peaks (2.11, 4.23, 54.98 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 41 + HA LEU 41 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 MET 82 - HA LEU 41 far 0 97 0 - 6.3-7.9 HB2 MET 82 - HA LEU 41 far 0 78 0 - 6.5-8.3 HB3 GLU 75 - HA LEU 41 far 0 100 0 - 7.0-9.6 HB3 GLU 13 - HA LEU 41 far 0 71 0 - 7.1-13.0 HB ILE 38 - HA LEU 41 far 0 100 0 - 7.7-8.0 HG2 ARG 16 - HA LEU 41 far 0 68 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 1383 from cnoeabs.peaks (1.74, 4.23, 54.98 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 41 + HA LEU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 MET 42 - HA LEU 41 far 0 60 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (2.04, 4.23, 54.98 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 41 + HA LEU 41 OK 100 100 100 100 2.6-3.5 3.7=91, 2.1/1415=81...(16) HB3 GLU 40 + HA LEU 41 OK 56 100 85 66 4.3-5.6 6546/2.9=30, ~6542=18...(6) HG2 PRO 43 - HA LEU 41 poor 20 78 25 - 4.7-6.3 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (0.87, 4.23, 54.98 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 41 + HA LEU 41 OK 99 100 100 99 2.0-2.5 1415=89, 1414/2.9=29...(19) QD1 LEU 41 + HA LEU 41 OK 63 65 100 96 3.8-3.9 2.1/1415=57, 3.8=40...(20) QD2 LEU 17 - HA LEU 41 far 0 76 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1386 from cnoeabs.peaks (0.90, 4.23, 54.98 ppm; 2.83 A): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 41 + HA LEU 41 OK 97 100 100 97 3.8-3.9 2.1/1415=57, 3.8=40...(20) QG1 VAL 78 + HA LEU 41 OK 75 97 100 78 3.5-4.2 8861/3.0=21, 2.1/7968=19...(12) QD2 LEU 41 + HA LEU 41 OK 62 65 100 95 2.0-2.5 1415=59, 2.1/1384=27...(19) Violated in 0 structures by 0.00 A. Peak 1387 from cnoeabs.peaks (7.00, 4.23, 54.98 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + HA LEU 41 OK 100 100 100 100 3.2-3.5 3.6=100 HD22 ASN 34 - HA LEU 41 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (3.62, 2.11, 43.47 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 38 + HB2 LEU 41 OK 100 100 100 100 2.5-3.5 1292/1.8=72, 7977/3.1=71...(17) Violated in 0 structures by 0.00 A. Peak 1389 from cnoeabs.peaks (7.48, 2.11, 43.47 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.1-2.8 6544=100, 6545/1.8=78...(20) H GLN 83 - HB2 LEU 41 far 0 76 0 - 8.3-9.9 H PHE 74 - HB2 LEU 41 far 0 99 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (4.23, 2.11, 43.47 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 86 - HB2 LEU 41 far 0 76 0 - 6.8-19.7 HA ALA 77 - HB2 LEU 41 far 0 60 0 - 8.6-9.8 HA GLN 83 - HB2 LEU 41 far 0 87 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1391 from cnoeabs.peaks (2.11, 2.11, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 41 + HB2 LEU 41 OK 100 100 - 100 Peak 1392 from cnoeabs.peaks (1.74, 2.11, 43.47 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 41 + HB2 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 42 - HB2 LEU 41 far 6 60 10 - 4.2-6.2 HB2 MET 76 - HB2 LEU 41 far 0 68 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (2.04, 2.11, 43.47 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 GLU 40 - HB2 LEU 41 far 5 100 5 - 5.0-6.4 HG2 PRO 43 - HB2 LEU 41 far 0 78 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 1394 from cnoeabs.peaks (0.87, 2.11, 43.47 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 41 + HB2 LEU 41 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 41 + HB2 LEU 41 OK 65 65 100 100 2.0-2.5 3.1=100 QD2 LEU 17 - HB2 LEU 41 far 0 76 0 - 8.4-10.0 QD1 ILE 19 - HB2 LEU 41 far 0 85 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1395 from cnoeabs.peaks (0.90, 2.11, 43.47 ppm; 3.10 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.0-2.5 3.1=97, 1422/6544=29...(20) QG1 VAL 78 + HB2 LEU 41 OK 92 97 100 95 1.9-3.3 8861/1.8=36, 2.1/7969=35...(21) QD2 LEU 41 + HB2 LEU 41 OK 65 65 100 100 3.1-3.2 3.1=97, 1415/3.0=34...(15) QD1 ILE 33 - HB2 LEU 41 far 0 97 0 - 8.2-10.0 QD1 ILE 19 - HB2 LEU 41 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1396 from cnoeabs.peaks (7.00, 2.11, 43.47 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + HB2 LEU 41 OK 100 100 100 100 3.0-3.8 4.6=100 HD22 ASN 34 - HB2 LEU 41 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1397 from cnoeabs.peaks (3.62, 1.74, 43.47 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 38 + HB3 LEU 41 OK 100 100 100 100 4.0-4.8 1292=100, 1388/1.8=90...(12) HA2 GLY 44 - HB3 LEU 41 far 0 92 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (7.48, 1.74, 43.47 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 41 + HB3 LEU 41 OK 100 100 100 100 3.4-3.6 6545=100, 6544/1.8=93...(14) H GLN 83 - HB3 LEU 41 far 0 76 0 - 7.4-8.9 H PHE 74 - HB3 LEU 41 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1399 from cnoeabs.peaks (4.23, 1.74, 43.47 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HA SER 86 - HB3 LEU 41 far 4 76 5 - 5.2-19.1 HA ALA 77 - HB3 LEU 41 far 0 60 0 - 8.5-9.7 HA GLN 83 - HB3 LEU 41 far 0 87 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (2.11, 1.74, 43.47 ppm; 2.96 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 82 - HB3 LEU 41 far 0 97 0 - 4.9-6.5 HB3 GLU 75 - HB3 LEU 41 far 0 100 0 - 5.1-7.4 HB2 MET 82 - HB3 LEU 41 far 0 78 0 - 5.2-6.9 HB ILE 38 - HB3 LEU 41 far 0 100 0 - 6.7-7.3 HB3 GLU 13 - HB3 LEU 41 far 0 71 0 - 8.6-14.6 HG2 ARG 16 - HB3 LEU 41 far 0 68 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1401 from cnoeabs.peaks (1.74, 1.74, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 41 + HB3 LEU 41 OK 100 100 - 100 Peak 1402 from cnoeabs.peaks (2.04, 1.74, 43.47 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 41 + HB3 LEU 41 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 40 - HB3 LEU 41 far 0 100 0 - 6.0-7.4 HG2 PRO 43 - HB3 LEU 41 far 0 78 0 - 6.1-7.6 HB2 LYS 80 - HB3 LEU 41 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (0.87, 1.74, 43.47 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.1-2.4 3.1=100 QD1 LEU 41 + HB3 LEU 41 OK 65 65 100 100 2.2-2.7 3.1=100 QD2 LEU 17 - HB3 LEU 41 far 0 76 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (0.90, 1.74, 43.47 ppm; 3.03 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 41 + HB3 LEU 41 OK 99 100 100 99 2.2-2.7 3.1=90, 1422/6545=26...(14) QG1 VAL 78 + HB3 LEU 41 OK 92 97 100 96 1.9-2.9 8861=42, 2.1/7970=28...(20) QD2 LEU 41 + HB3 LEU 41 OK 64 65 100 98 2.1-2.4 3.1=90, 1415/3.0=32...(12) QD1 ILE 33 - HB3 LEU 41 far 0 97 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (7.00, 1.74, 43.47 ppm; 5.83 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + HB3 LEU 41 OK 100 100 100 100 3.6-4.5 4.6=100 HD22 ASN 34 - HB3 LEU 41 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (7.48, 2.04, 25.88 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 41 + HG LEU 41 OK 100 100 100 100 2.0-3.1 6544/3.0=72, 1414/2.1=67...(17) H HIS 68 - HB3 ARG 65 far 0 56 0 - 7.1-8.2 H PHE 74 - HG LEU 41 far 0 99 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1407 from cnoeabs.peaks (4.23, 2.04, 25.88 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + HG LEU 41 OK 100 100 100 100 2.6-3.5 3.7=100 HA SER 86 - HG LEU 41 far 0 76 0 - 6.9-22.0 Violated in 0 structures by 0.00 A. Peak 1408 from cnoeabs.peaks (2.11, 2.04, 25.88 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.4-2.7 3.0=100 HB ILE 38 - HG LEU 41 far 0 100 0 - 4.8-6.5 HB3 GLU 75 - HG LEU 41 far 0 100 0 - 5.0-8.0 HB3 GLU 13 - HG LEU 41 far 0 71 0 - 7.8-14.4 HB3 MET 82 - HG LEU 41 far 0 97 0 - 7.9-9.3 HB2 MET 82 - HG LEU 41 far 0 78 0 - 8.1-9.9 HG2 ARG 16 - HG LEU 41 far 0 68 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 1409 from cnoeabs.peaks (1.74, 2.04, 25.88 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 41 + HG LEU 41 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 42 - HG LEU 41 far 0 60 0 - 6.5-8.2 HB3 LEU 62 - HB3 ARG 65 far 0 69 0 - 7.7-9.4 HB2 LEU 62 - HB3 ARG 65 far 0 69 0 - 8.0-9.2 HB2 MET 76 - HG LEU 41 far 0 68 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1410 from cnoeabs.peaks (2.04, 2.04, 25.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 41 + HG LEU 41 OK 100 100 - 100 HB3 ARG 65 + HB3 ARG 65 OK 52 52 - 100 Peak 1411 from cnoeabs.peaks (0.87, 2.04, 25.88 ppm; 3.31 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 + HG LEU 41 OK 65 65 100 100 2.1-2.1 2.1=100 QD2 LEU 62 - HB3 ARG 65 far 0 69 0 - 6.2-8.0 QD2 LEU 17 - HG LEU 41 far 0 76 0 - 8.0-9.8 QD1 LEU 62 - HB3 ARG 65 far 0 54 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (0.90, 2.04, 25.88 ppm; 3.17 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 78 + HG LEU 41 OK 83 97 95 91 3.9-4.9 8861/3.0=27...(14) QD2 LEU 41 + HG LEU 41 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 33 - HG LEU 41 far 0 97 0 - 8.3-10.1 QD1 LEU 62 - HB3 ARG 65 far 0 66 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (7.48, 0.87, 22.20 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.5-4.1 2.9/1415=80, 1406/2.1=73...(17) H GLN 83 - QD2 LEU 41 far 0 76 0 - 7.3-9.5 H PHE 74 - QD2 LEU 41 far 0 99 0 - 8.0-9.1 Violated in 6 structures by 0.01 A. Peak 1415 from cnoeabs.peaks (4.23, 0.87, 22.20 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.97: * HA LEU 41 + QD2 LEU 41 OK 97 100 100 97 2.0-2.5 1385=61, 2.9/1414=31...(20) HA SER 86 - QD2 LEU 41 far 4 76 5 - 4.1-17.7 HA GLN 83 - QD2 LEU 41 far 0 87 0 - 7.8-11.1 HA ALA 77 - QD2 LEU 41 far 0 60 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (2.11, 0.87, 22.20 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 41 + QD2 LEU 41 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 GLU 75 + QD2 LEU 41 OK 67 100 75 89 3.8-6.2 ~8786=24, ~7985=23...(16) HB3 MET 82 - QD2 LEU 41 far 0 97 0 - 5.6-7.4 HB2 MET 82 - QD2 LEU 41 far 0 78 0 - 5.7-7.7 HB ILE 38 - QD2 LEU 41 far 0 100 0 - 5.9-7.0 HB3 GLU 13 - QD2 LEU 41 far 0 71 0 - 8.1-13.2 HG2 ARG 16 - QD2 LEU 41 far 0 68 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (1.74, 0.87, 22.20 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.1-2.4 3.1=100 HB2 MET 42 - QD2 LEU 41 far 0 60 0 - 6.2-7.4 HB2 MET 76 - QD2 LEU 41 far 0 68 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 1418 from cnoeabs.peaks (2.04, 0.87, 22.20 ppm; 2.96 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 40 - QD2 LEU 41 far 10 100 10 - 3.5-6.6 HG2 PRO 43 - QD2 LEU 41 far 0 78 0 - 5.0-7.4 HB2 LYS 80 - QD2 LEU 41 far 0 99 0 - 8.7-11.0 HB2 GLU 72 - QD2 LEU 41 far 0 98 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1419 from cnoeabs.peaks (0.87, 0.87, 22.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 41 + QD2 LEU 41 OK 100 100 - 100 Peak 1420 from cnoeabs.peaks (0.90, 0.87, 22.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 41 + QD2 LEU 41 OK 65 65 - 100 Reference assignment not found: QD1 LEU 41 - QD2 LEU 41 Peak 1421 from cnoeabs.peaks (7.00, 0.87, 22.20 ppm; 6.10 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + QD2 LEU 41 OK 100 100 100 100 4.3-5.0 3.6/1415=100...(11) HD22 ASN 34 - QD2 LEU 41 far 15 100 15 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (7.48, 0.90, 25.35 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 41 + QD1 LEU 41 OK 100 100 100 100 3.2-3.7 1406/2.1=83, 6544/3.1=82...(20) H PHE 74 - QD1 LEU 41 far 5 99 5 - 5.9-6.7 H GLN 83 - QD1 LEU 41 far 0 76 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 1423 from cnoeabs.peaks (4.23, 0.90, 25.35 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + QD1 LEU 41 OK 100 100 100 100 3.8-3.9 3.8=100 HA SER 86 - QD1 LEU 41 far 0 76 0 - 6.2-17.4 HA ALA 77 - QD1 LEU 41 far 0 60 0 - 6.7-8.2 HA GLN 83 - QD1 LEU 41 far 0 87 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (2.11, 0.90, 25.35 ppm; 3.41 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.0-2.5 3.1=100 HB ILE 38 + QD1 LEU 41 OK 98 100 100 98 4.2-4.7 2.1/7890=57, 3.0/7977=46...(24) HB3 GLU 75 + QD1 LEU 41 OK 93 100 100 93 2.2-4.6 3.0/8786=43, 3.0/7976=34...(18) HB2 MET 82 - QD1 LEU 41 far 0 78 0 - 6.1-7.9 HB3 MET 82 - QD1 LEU 41 far 0 97 0 - 6.2-7.6 HB3 GLU 13 - QD1 LEU 41 far 0 71 0 - 7.9-13.2 HG2 ARG 16 - QD1 LEU 41 far 0 68 0 - 8.0-11.1 QE MET 27 - QD1 LEU 41 far 0 90 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1425 from cnoeabs.peaks (1.74, 0.90, 25.35 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.2-2.7 3.1=100 HB2 MET 42 - QD1 LEU 41 far 0 60 0 - 5.6-7.4 HB2 MET 76 - QD1 LEU 41 far 0 68 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 1426 from cnoeabs.peaks (2.04, 0.90, 25.35 ppm; 3.25 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 HB3 GLU 40 - QD1 LEU 41 far 5 100 5 - 4.6-6.7 HG2 PRO 43 - QD1 LEU 41 far 0 78 0 - 7.3-8.8 HB2 GLU 72 - QD1 LEU 41 far 0 98 0 - 7.7-8.8 HB2 LYS 80 - QD1 LEU 41 far 0 99 0 - 8.3-10.4 HG3 GLU 56 - QD1 LEU 41 far 0 100 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (0.87, 0.90, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 41 + QD1 LEU 41 OK 65 65 - 100 Reference assignment not found: QD2 LEU 41 - QD1 LEU 41 Peak 1428 from cnoeabs.peaks (0.90, 0.90, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 41 + QD1 LEU 41 OK 100 100 - 100 Peak 1430 from cnoeabs.peaks (7.00, 4.85, 53.33 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + HA MET 42 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (4.85, 4.85, 53.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HA MET 42 OK 100 100 - 100 Peak 1432 from cnoeabs.peaks (1.71, 4.85, 53.33 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 42 + HA MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 41 + HA MET 42 OK 49 60 100 82 4.3-5.1 ~6553=35, 6554/3.0=24...(11) Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (2.27, 4.85, 53.33 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 42 + HA MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 42 + HA MET 42 OK 92 95 100 98 2.4-4.2 3.7=66, 1451/3.0=28...(23) HG3 GLU 49 - HA MET 42 far 0 100 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 1434 from cnoeabs.peaks (2.29, 4.85, 53.33 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 42 + HA MET 42 OK 98 100 100 98 2.4-4.2 3.7=66, 1451/3.0=29...(23) HB3 MET 42 + HA MET 42 OK 95 95 100 100 2.3-3.0 3.0=100 HG3 GLU 49 - HA MET 42 far 0 87 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 1435 from cnoeabs.peaks (2.86, 4.85, 53.33 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 42 + HA MET 42 OK 100 100 100 100 2.5-4.1 3.7=100 HE2 LYS 37 - HA MET 42 far 0 68 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1436 from cnoeabs.peaks (1.91, 4.85, 53.33 ppm; 6.50 A): 4 out of 4 assignments used, quality = 1.00: * QE MET 42 + HA MET 42 OK 100 100 100 100 4.1-4.9 5.4=100 HB2 PRO 43 + HA MET 42 OK 99 100 100 99 5.2-5.6 ~8012=73, ~8011=71...(6) QE MET 82 + HA MET 42 OK 93 93 100 100 2.5-4.5 8923=93, 3.4/8922=85...(12) HB VAL 81 + HA MET 42 OK 33 73 100 45 6.2-7.7 2789/8922=24...(4) Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (7.00, 1.71, 34.74 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + HB2 MET 42 OK 100 100 100 100 2.6-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (4.85, 1.71, 34.74 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HB2 MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (1.71, 1.71, 34.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 42 + HB2 MET 42 OK 100 100 - 100 Peak 1440 from cnoeabs.peaks (2.27, 1.71, 34.74 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 42 + HB2 MET 42 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 42 + HB2 MET 42 OK 95 95 100 100 2.2-3.0 3.0=100 HG3 GLU 49 - HB2 MET 42 far 0 100 0 - 4.6-8.8 HB2 PRO 11 - HB2 MET 42 far 0 65 0 - 8.4-17.4 HG2 GLU 56 - HB2 MET 42 far 0 78 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1441 from cnoeabs.peaks (2.29, 1.71, 34.74 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 42 + HB2 MET 42 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 42 + HB2 MET 42 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 GLU 49 - HB2 MET 42 far 0 87 0 - 4.6-8.8 HG2 GLU 14 - HB2 MET 42 far 0 78 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 1442 from cnoeabs.peaks (2.86, 1.71, 34.74 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 42 + HB2 MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1443 from cnoeabs.peaks (1.91, 1.71, 34.74 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 42 + HB2 MET 42 OK 100 100 100 100 2.0-4.1 4.3=100 QE MET 82 + HB2 MET 42 OK 83 93 90 99 2.6-6.3 8923/3.0=62...(12) HB VAL 81 - HB2 MET 42 far 11 73 15 - 4.9-8.3 HB2 PRO 43 - HB2 MET 42 far 0 100 0 - 6.5-7.7 HB3 PRO 11 - HB2 MET 42 far 0 87 0 - 7.5-15.9 HB2 GLU 56 - HB2 MET 42 far 0 96 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1444 from cnoeabs.peaks (7.00, 2.27, 34.74 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + HB3 MET 42 OK 100 100 100 100 2.4-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 1445 from cnoeabs.peaks (4.85, 2.27, 34.74 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HB3 MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (1.71, 2.27, 34.74 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 42 + HB3 MET 42 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 80 - HG2 GLU 56 far 7 67 10 - 2.9-7.9 HB3 LEU 41 - HB3 MET 42 far 6 60 10 - 4.4-6.4 HB2 MET 76 - HG2 GLU 56 far 0 77 0 - 8.0-9.2 HB2 LEU 62 - HG2 GLU 56 far 0 46 0 - 9.3-13.0 HG3 ARG 63 - HG2 GLU 56 far 0 63 0 - 9.4-13.1 HB2 MET 42 - HG2 GLU 56 far 0 78 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (2.27, 2.27, 34.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 42 + HB3 MET 42 OK 100 100 - 100 HG2 GLU 56 + HG2 GLU 56 OK 54 54 - 100 Peak 1448 from cnoeabs.peaks (2.29, 2.27, 34.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HB3 MET 42 + HB3 MET 42 OK 95 95 - 100 Reference assignment not found: HG2 MET 42 - HB3 MET 42 Peak 1449 from cnoeabs.peaks (2.86, 2.27, 34.74 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 42 + HB3 MET 42 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 42 - HG2 GLU 56 far 0 78 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (1.91, 2.27, 34.74 ppm; 3.53 A): 3 out of 11 assignments used, quality = 1.00: * QE MET 42 + HB3 MET 42 OK 99 100 100 99 2.2-3.9 4.3=57, 1467/1.8=43...(19) HB2 GLU 56 + HG2 GLU 56 OK 70 70 100 100 2.3-3.0 3.0=100 QE MET 82 + HB3 MET 42 OK 57 93 65 95 3.0-6.2 8923/3.0=42...(16) QE MET 59 - HG2 GLU 56 poor 11 44 25 - 3.9-7.6 HB VAL 81 - HG2 GLU 56 far 7 50 15 - 4.7-7.2 HB2 MET 59 - HG2 GLU 56 far 0 75 0 - 5.1-7.5 HB VAL 81 - HB3 MET 42 far 0 73 0 - 5.1-8.6 HB2 PRO 43 - HB3 MET 42 far 0 100 0 - 6.6-7.3 QE MET 42 - HG2 GLU 56 far 0 78 0 - 6.8-9.5 HB3 PRO 11 - HB3 MET 42 far 0 87 0 - 7.6-15.7 QE MET 82 - HG2 GLU 56 far 0 67 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (7.00, 2.29, 32.22 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + HG2 MET 42 OK 100 100 100 100 2.0-4.4 6562/1.8=94, 4.9=84...(15) Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (4.85, 2.29, 32.22 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HG2 MET 42 OK 100 100 100 100 2.4-4.2 3.7=100 Violated in 1 structures by 0.01 A. Peak 1453 from cnoeabs.peaks (1.71, 2.29, 32.22 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: * HB2 MET 42 + HG2 MET 42 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 76 + HG2 MET 76 OK 67 67 100 100 2.2-3.0 3.0=100 HB3 LEU 41 + HG2 MET 42 OK 28 60 55 85 3.6-6.8 4.6/1451=30, 1460/1.8=22...(10) HD3 LYS 80 - HG2 MET 76 far 0 58 0 - 7.1-9.9 HB3 LEU 41 - HG2 MET 76 far 0 34 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (2.27, 2.29, 32.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HG2 MET 42 + HG2 MET 42 OK 95 95 - 100 Reference assignment not found: HB3 MET 42 - HG2 MET 42 Peak 1455 from cnoeabs.peaks (2.29, 2.29, 32.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 42 + HG2 MET 42 OK 100 100 - 100 HG2 MET 76 + HG2 MET 76 OK 44 44 - 100 Peak 1456 from cnoeabs.peaks (2.86, 2.29, 32.22 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 42 + HG2 MET 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 73 - HG2 MET 76 far 0 34 0 - 6.5-8.3 HE2 LYS 37 - HG2 MET 76 far 0 39 0 - 7.5-11.7 HE2 LYS 37 - HG2 MET 42 far 0 68 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (1.91, 2.29, 32.22 ppm; 3.58 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 42 + HG2 MET 42 OK 100 100 100 100 2.0-3.4 3.3=100 QE MET 82 + HG2 MET 42 OK 65 93 75 93 3.6-6.7 8923/3.7=37...(18) HB VAL 81 - HG2 MET 42 poor 15 73 40 51 4.4-8.2 8856/8033=17, ~8021=15...(9) HB2 PRO 43 - HG2 MET 42 far 0 100 0 - 6.2-8.4 HB2 GLU 56 - HG2 MET 76 far 0 61 0 - 7.7-9.2 QE MET 82 - HG2 MET 76 far 0 58 0 - 7.8-13.2 HB2 GLN 71 - HG2 MET 76 far 0 35 0 - 8.8-11.6 HB3 PRO 11 - HG2 MET 42 far 0 87 0 - 8.9-17.9 QE MET 59 - HG2 MET 76 far 0 37 0 - 9.3-12.4 HB2 GLU 56 - HG2 MET 42 far 0 96 0 - 9.8-13.6 QE MET 42 - HG2 MET 76 far 0 68 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (7.00, 2.86, 32.22 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H MET 42 + HG3 MET 42 OK 100 100 100 100 1.9-3.6 6562=100, 1451/1.8=75...(19) Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (4.85, 2.86, 32.22 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HG3 MET 42 OK 100 100 100 100 2.5-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (1.71, 2.86, 32.22 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 42 + HG3 MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 41 + HG3 MET 42 OK 51 60 90 94 3.2-6.8 4.6/6562=42, 1.8/7972=32...(12) Violated in 0 structures by 0.00 A. Peak 1461 from cnoeabs.peaks (2.27, 2.86, 32.22 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 42 + HG3 MET 42 OK 99 100 100 99 2.2-3.0 3.0=97, 3.8/6562=26...(15) HG2 MET 42 + HG3 MET 42 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 GLU 49 - HG3 MET 42 far 0 100 0 - 6.8-9.9 HB2 PRO 11 - HG3 MET 42 far 0 65 0 - 9.5-17.9 HG2 GLU 56 - HG3 MET 42 far 0 78 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 1462 from cnoeabs.peaks (2.29, 2.86, 32.22 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 42 + HG3 MET 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 42 + HG3 MET 42 OK 94 95 100 99 2.2-3.0 3.0=97, 3.8/6562=26...(15) HG3 GLU 49 - HG3 MET 42 far 0 87 0 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (2.86, 2.86, 32.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 42 + HG3 MET 42 OK 100 100 - 100 Peak 1464 from cnoeabs.peaks (1.91, 2.86, 32.22 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 42 + HG3 MET 42 OK 100 100 100 100 2.0-3.3 3.3=100 QE MET 82 + HG3 MET 42 OK 68 93 75 97 3.6-7.0 8923/3.7=53...(12) HB VAL 81 - HG3 MET 42 poor 15 73 20 - 4.8-7.7 HB2 PRO 43 - HG3 MET 42 far 0 100 0 - 6.1-8.4 HB3 PRO 11 - HG3 MET 42 far 0 87 0 - 8.7-17.4 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (7.00, 1.91, 18.44 ppm; 6.50 A): 1 out of 2 assignments used, quality = 1.00: * H MET 42 + QE MET 42 OK 100 100 100 100 3.4-5.1 6.2=100 HD22 ASN 34 - QE MET 42 far 0 100 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (4.85, 1.91, 18.44 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + QE MET 42 OK 100 100 100 100 4.1-4.9 5.4=73, 3.0/1467=61...(15) Violated in 3 structures by 0.01 A. Peak 1467 from cnoeabs.peaks (1.71, 1.91, 18.44 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HB2 MET 42 + QE MET 42 OK 100 100 100 100 2.0-4.1 4.3=94, 3.0/1466=49...(16) HB3 LEU 41 + QE MET 42 OK 27 60 60 76 4.6-6.3 7970/8018=27, ~7972=21...(8) HD3 LYS 80 - QE MET 42 far 0 93 0 - 8.3-11.2 HB ILE 22 - QE MET 42 far 0 89 0 - 8.7-10.1 HB2 MET 76 - QE MET 42 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (2.27, 1.91, 18.44 ppm; 3.08 A): 2 out of 5 assignments used, quality = 0.99: * HB3 MET 42 + QE MET 42 OK 92 100 100 92 2.2-3.9 4.3=38, 1.8/1467=31...(17) HG2 MET 42 + QE MET 42 OK 92 95 100 97 2.0-3.4 3.3=77, 3.0/1467=26...(20) HG3 GLU 49 - QE MET 42 far 5 100 5 - 4.4-7.5 HG2 GLU 56 - QE MET 42 far 0 78 0 - 6.8-9.5 HB2 PRO 11 - QE MET 42 far 0 65 0 - 7.2-13.6 Violated in 0 structures by 0.00 A. Peak 1469 from cnoeabs.peaks (2.29, 1.91, 18.44 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 42 + QE MET 42 OK 97 100 100 97 2.0-3.4 3.3=77, 8033/8018=27...(19) HB3 MET 42 + QE MET 42 OK 86 95 100 91 2.2-3.9 4.3=38, 1.8/1467=31...(17) HG3 GLU 49 - QE MET 42 far 4 87 5 - 4.4-7.5 HG3 GLU 14 - QE MET 42 far 0 78 0 - 9.3-12.8 HG2 GLU 14 - QE MET 42 far 0 78 0 - 9.5-12.9 HG2 MET 76 - QE MET 42 far 0 76 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1470 from cnoeabs.peaks (2.86, 1.91, 18.44 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 42 + QE MET 42 OK 100 100 100 100 2.0-3.3 3.3=100 HE2 LYS 37 - QE MET 42 far 0 68 0 - 8.4-10.6 HB3 ASP 73 - QE MET 42 far 0 60 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1471 from cnoeabs.peaks (1.91, 1.91, 18.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 42 + QE MET 42 OK 100 100 - 100 Peak 1472 from cnoeabs.peaks (4.85, 3.49, 49.61 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HD2 PRO 43 OK 100 100 100 100 2.1-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (3.49, 4.85, 53.33 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HA MET 42 OK 100 100 100 100 2.1-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (4.85, 3.43, 49.61 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 42 + HD3 PRO 43 OK 100 100 100 100 2.0-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1475 from cnoeabs.peaks (3.43, 4.85, 53.33 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HA MET 42 OK 100 100 100 100 2.0-3.0 3.8=100 HA VAL 78 - HA MET 42 far 10 99 10 - 5.4-7.0 HA VAL 50 - HA MET 42 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1476 from cnoeabs.peaks (4.17, 3.49, 49.61 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 43 + HD2 PRO 43 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1477 from cnoeabs.peaks (1.91, 3.49, 49.61 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HD2 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 QE MET 82 + HD2 PRO 43 OK 75 95 90 88 3.1-5.8 8923/3.8=48, 8919/1.8=36...(9) QE MET 42 - HD2 PRO 43 far 0 100 0 - 5.9-6.9 HB VAL 81 - HD2 PRO 43 far 0 76 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (2.08, 3.49, 49.61 ppm; 3.55 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 PRO 43 + HD2 PRO 43 OK 95 95 100 100 2.3-3.0 2.3=100 HB2 MET 82 - HD2 PRO 43 poor 19 93 20 - 3.9-7.7 HB3 GLU 13 - HD2 PRO 43 far 0 97 0 - 7.5-12.4 HG3 GLU 13 - HD2 PRO 43 far 0 100 0 - 7.7-13.4 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (2.06, 3.49, 49.61 ppm; 3.55 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 43 + HD2 PRO 43 OK 95 95 100 100 3.0-4.0 3.0=100 HB2 MET 82 - HD2 PRO 43 poor 13 65 20 - 3.9-7.7 HB3 GLU 40 - HD2 PRO 43 far 0 73 0 - 5.1-8.3 HG LEU 41 - HD2 PRO 43 far 0 78 0 - 5.8-7.3 HB3 GLU 13 - HD2 PRO 43 far 0 73 0 - 7.5-12.4 HG3 GLU 13 - HD2 PRO 43 far 0 98 0 - 7.7-13.4 Violated in 0 structures by 0.00 A. Peak 1480 from cnoeabs.peaks (1.95, 3.49, 49.61 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 13 - HD2 PRO 43 far 0 95 0 - 6.3-13.4 HB VAL 81 - HD2 PRO 43 far 0 78 0 - 7.4-10.1 HB2 GLU 13 - HD2 PRO 43 far 0 73 0 - 8.7-12.8 HB2 GLU 75 - HD2 PRO 43 far 0 89 0 - 9.5-11.0 HG3 PRO 11 - HD2 PRO 43 far 0 99 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (3.49, 3.49, 49.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 Peak 1482 from cnoeabs.peaks (3.43, 3.49, 49.61 ppm; 2.77 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 78 - HD2 PRO 43 far 0 99 0 - 6.9-9.2 HA VAL 50 - HD2 PRO 43 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (4.17, 3.43, 49.61 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 43 + HD3 PRO 43 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1485 from cnoeabs.peaks (1.91, 3.43, 49.61 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 QE MET 82 + HD3 PRO 43 OK 68 95 75 95 2.6-6.2 8923/3.8=47, 8919=40...(14) QE MET 42 - HD3 PRO 43 far 0 100 0 - 5.8-6.9 HB VAL 81 - HD3 PRO 43 far 0 76 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 1486 from cnoeabs.peaks (2.08, 3.43, 49.61 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 43 + HD3 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 PRO 43 + HD3 PRO 43 OK 95 95 100 100 2.3-3.0 2.3=100 HB2 MET 82 - HD3 PRO 43 poor 15 93 35 47 3.8-7.3 2764/8919=21...(5) HG3 GLU 13 - HD3 PRO 43 far 0 100 0 - 7.7-14.1 HB3 GLU 13 - HD3 PRO 43 far 0 97 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (2.06, 3.43, 49.61 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 43 + HD3 PRO 43 OK 95 95 100 100 3.0-4.0 3.0=100 HB2 MET 82 - HD3 PRO 43 poor 10 65 35 43 3.8-7.3 4.3/8919=18, 2.9/8920=14...(5) HB3 GLU 40 - HD3 PRO 43 far 4 73 5 - 5.0-8.5 HG LEU 41 - HD3 PRO 43 far 0 78 0 - 5.6-7.3 HG3 GLU 13 - HD3 PRO 43 far 0 98 0 - 7.7-14.1 HB3 GLU 13 - HD3 PRO 43 far 0 73 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 1488 from cnoeabs.peaks (1.95, 3.43, 49.61 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 13 - HD3 PRO 43 far 0 95 0 - 7.1-14.2 HB VAL 81 - HD3 PRO 43 far 0 78 0 - 7.9-10.4 HB2 GLU 13 - HD3 PRO 43 far 0 73 0 - 8.4-12.8 HB2 GLU 75 - HD3 PRO 43 far 0 89 0 - 9.5-11.1 HG3 PRO 11 - HD3 PRO 43 far 0 99 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 1489 from cnoeabs.peaks (3.49, 3.43, 49.61 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (3.43, 3.43, 49.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 Peak 1492 from cnoeabs.peaks (4.17, 4.17, 64.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 43 + HA PRO 43 OK 100 100 - 100 Peak 1493 from cnoeabs.peaks (1.91, 4.17, 64.29 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HA PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 82 - HA PRO 43 far 14 95 15 - 4.9-7.9 QE MET 42 - HA PRO 43 far 0 100 0 - 6.4-8.0 HB3 PRO 11 - HA PRO 43 far 0 85 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (2.08, 4.17, 64.29 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 43 + HA PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 43 + HA PRO 43 OK 73 95 100 77 3.9-4.0 3.8=72, 6568/6565=17 HG3 GLU 13 - HA PRO 43 far 5 100 5 - 4.9-11.5 HB3 GLU 13 - HA PRO 43 far 0 97 0 - 5.7-9.4 HB2 MET 82 - HA PRO 43 far 0 93 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 1495 from cnoeabs.peaks (2.06, 4.17, 64.29 ppm; 3.45 A): 2 out of 7 assignments used, quality = 0.99: HB3 PRO 43 + HA PRO 43 OK 95 95 100 100 2.3-2.7 2.3=100 * HG2 PRO 43 + HA PRO 43 OK 77 100 100 77 3.9-4.0 3.8=72, 6568/6565=18 HG3 GLU 13 - HA PRO 43 far 5 98 5 - 4.9-11.5 HB3 GLU 40 - HA PRO 43 far 0 73 0 - 5.6-7.6 HB3 GLU 13 - HA PRO 43 far 0 73 0 - 5.7-9.4 HB2 MET 82 - HA PRO 43 far 0 65 0 - 7.7-9.8 HG LEU 41 - HA PRO 43 far 0 78 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1496 from cnoeabs.peaks (1.95, 4.17, 64.29 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 43 + HA PRO 43 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 GLU 13 - HA PRO 43 far 9 95 10 - 4.3-11.3 HB2 GLU 13 - HA PRO 43 far 0 73 0 - 6.3-9.8 HG3 PRO 11 - HA PRO 43 far 0 99 0 - 6.9-16.2 Violated in 12 structures by 0.05 A. Peak 1499 from cnoeabs.peaks (8.00, 4.17, 64.29 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + HA PRO 43 OK 100 100 100 100 2.2-3.4 6565=100, 6569/3.8=26...(7) Violated in 6 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (4.17, 1.91, 30.50 ppm; 3.41 A): 3 out of 5 assignments used, quality = 1.00: * HA PRO 43 + HB2 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 25 + HB2 ARG 25 OK 48 48 100 100 2.3-2.9 3.0=100 HA TYR 60 + HB2 MET 59 OK 33 49 85 80 4.0-5.6 ~6793=28, 3.0/6792=26...(9) HB THR 55 - HB2 MET 59 far 0 47 0 - 6.1-8.1 HA LEU 62 - HB2 MET 59 far 0 44 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (1.91, 1.91, 30.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 HB2 MET 59 + HB2 MET 59 OK 78 78 - 100 HB2 ARG 25 + HB2 ARG 25 OK 54 54 - 100 Peak 1502 from cnoeabs.peaks (2.08, 1.91, 30.50 ppm; 2.56 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PRO 43 + HB2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 43 + HB2 PRO 43 OK 95 95 100 100 2.3-3.0 2.3=100 HB3 LYS 26 - HB2 ARG 25 far 0 33 0 - 5.3-6.9 HG3 GLU 13 - HB2 PRO 43 far 0 100 0 - 6.0-13.1 HB3 GLU 13 - HB2 PRO 43 far 0 97 0 - 6.9-10.6 HB2 MET 82 - HB2 PRO 43 far 0 93 0 - 7.2-9.9 QE MET 27 - HB2 ARG 25 far 0 42 0 - 7.4-8.5 QE MET 27 - HB2 MET 59 far 0 61 0 - 7.6-9.0 HB2 LYS 80 - HB2 MET 59 far 0 44 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1503 from cnoeabs.peaks (2.06, 1.91, 30.50 ppm; 2.56 A): 3 out of 11 assignments used, quality = 1.00: * HG2 PRO 43 + HB2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 43 + HB2 PRO 43 OK 95 95 100 100 1.8-1.8 1.8=100 HB3 ARG 25 + HB2 ARG 25 OK 28 28 100 100 1.8-1.8 1.8=100 HB3 GLU 40 - HB2 PRO 43 far 0 73 0 - 5.0-8.8 HB3 LYS 26 - HB2 ARG 25 far 0 51 0 - 5.3-6.9 HG3 GLU 56 - HB2 MET 59 far 0 57 0 - 5.8-7.1 HG3 GLU 13 - HB2 PRO 43 far 0 98 0 - 6.0-13.1 HB3 GLU 13 - HB2 PRO 43 far 0 73 0 - 6.9-10.6 HB2 MET 82 - HB2 PRO 43 far 0 65 0 - 7.2-9.9 HG LEU 41 - HB2 PRO 43 far 0 78 0 - 7.9-9.9 HB2 LYS 80 - HB2 MET 59 far 0 70 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1504 from cnoeabs.peaks (1.95, 1.91, 30.50 ppm; 2.55 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 43 + HB2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 59 + HB2 MET 59 OK 58 63 100 92 1.9-2.1 1942=84, 1943/1.8=23...(7) HB3 ARG 63 - HB2 MET 59 far 0 57 0 - 4.7-7.2 HG2 GLU 13 - HB2 PRO 43 far 0 95 0 - 6.0-13.1 HB2 ARG 63 - HB2 MET 59 far 0 55 0 - 6.2-8.5 HB2 LYS 21 - HB2 ARG 25 far 0 33 0 - 6.5-7.8 HB2 GLU 13 - HB2 PRO 43 far 0 73 0 - 7.5-11.5 HB3 LYS 80 - HB2 MET 59 far 0 75 0 - 7.6-10.2 HG3 PRO 11 - HB2 PRO 43 far 0 99 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 1505 from cnoeabs.peaks (3.49, 1.91, 30.50 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HB2 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1506 from cnoeabs.peaks (3.43, 1.91, 30.50 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HB2 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (8.00, 1.91, 30.50 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 44 + HB2 PRO 43 OK 100 100 100 100 3.6-4.6 4.1=100 H TYR 60 + HB2 MET 59 OK 71 71 100 100 2.8-4.0 4.6=93, 6793/1.8=86...(10) H ALA 77 - HB2 MET 59 far 0 81 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1508 from cnoeabs.peaks (4.17, 2.08, 30.50 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (1.91, 2.08, 30.50 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 43 + HB3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 82 - HB3 PRO 43 far 0 95 0 - 4.9-7.9 QE MET 42 - HB3 PRO 43 far 0 100 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (2.08, 2.08, 30.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 Peak 1511 from cnoeabs.peaks (2.06, 2.08, 30.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HB3 PRO 43 + HB3 PRO 43 OK 95 95 - 100 Reference assignment not found: HG2 PRO 43 - HB3 PRO 43 Peak 1512 from cnoeabs.peaks (1.95, 2.08, 30.50 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 13 - HB3 PRO 43 far 0 95 0 - 6.6-14.0 HB2 GLU 13 - HB3 PRO 43 far 0 73 0 - 8.3-12.4 HG3 PRO 11 - HB3 PRO 43 far 0 99 0 - 9.1-18.9 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (3.49, 2.08, 30.50 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HB3 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from cnoeabs.peaks (3.43, 2.08, 30.50 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HB3 PRO 43 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1515 from cnoeabs.peaks (8.00, 2.08, 30.50 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + HB3 PRO 43 OK 100 100 100 100 3.6-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (4.17, 2.06, 27.68 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 43 + HG2 PRO 43 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (1.91, 2.06, 27.68 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 82 + HG2 PRO 43 OK 31 95 55 59 3.3-6.6 8919/2.3=22, 1477/2.3=20...(8) QE MET 42 - HG2 PRO 43 far 0 100 0 - 7.7-8.6 HB VAL 81 - HG2 PRO 43 far 0 76 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (2.08, 2.06, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HG2 PRO 43 + HG2 PRO 43 OK 95 95 - 100 Reference assignment not found: HB3 PRO 43 - HG2 PRO 43 Peak 1519 from cnoeabs.peaks (2.06, 2.06, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 Peak 1520 from cnoeabs.peaks (1.95, 2.06, 27.68 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 13 - HG2 PRO 43 far 0 95 0 - 7.9-14.9 HB VAL 81 - HG2 PRO 43 far 0 78 0 - 9.6-11.8 HB2 GLU 13 - HG2 PRO 43 far 0 73 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 1521 from cnoeabs.peaks (3.49, 2.06, 27.68 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (3.43, 2.06, 27.68 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HA VAL 78 - HG2 PRO 43 far 0 99 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1525 from cnoeabs.peaks (1.91, 1.95, 27.68 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 82 - HG3 PRO 43 poor 11 95 25 46 3.4-6.6 8919/2.3=15, 1477/2.3=14...(6) QE MET 42 - HG3 PRO 43 far 0 100 0 - 7.5-8.6 HB VAL 81 - HG3 PRO 43 far 0 76 0 - 9.1-12.2 Violated in 8 structures by 0.02 A. Peak 1526 from cnoeabs.peaks (2.08, 1.95, 27.68 ppm; 2.87 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 43 + HG3 PRO 43 OK 95 95 100 100 1.8-1.8 1.8=100 HB2 MET 82 - HG3 PRO 43 far 0 93 0 - 4.7-8.6 HG3 GLU 13 - HG3 PRO 43 far 0 100 0 - 8.3-15.1 HB3 GLU 13 - HG3 PRO 43 far 0 97 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (2.06, 1.95, 27.68 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 43 + HG3 PRO 43 OK 95 95 100 100 2.3-2.7 2.3=100 HB2 MET 82 - HG3 PRO 43 far 0 65 0 - 4.7-8.6 HB3 GLU 40 - HG3 PRO 43 far 0 73 0 - 6.1-9.2 HG LEU 41 - HG3 PRO 43 far 0 78 0 - 7.3-9.1 HG3 GLU 13 - HG3 PRO 43 far 0 98 0 - 8.3-15.1 HB3 GLU 13 - HG3 PRO 43 far 0 73 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 1528 from cnoeabs.peaks (1.95, 1.95, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 Peak 1529 from cnoeabs.peaks (3.49, 1.95, 27.68 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (3.43, 1.95, 27.68 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HA VAL 78 - HG3 PRO 43 far 0 99 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 1532 from cnoeabs.peaks (8.00, 3.64, 45.19 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + HA2 GLY 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1533 from cnoeabs.peaks (3.64, 3.64, 45.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 44 + HA2 GLY 44 OK 100 100 - 100 Peak 1534 from cnoeabs.peaks (4.01, 3.64, 45.19 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 44 + HA2 GLY 44 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 11 - HA2 GLY 44 far 0 83 0 - 5.0-19.2 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (7.40, 3.64, 45.19 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA2 GLY 44 OK 100 100 100 100 3.0-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1536 from cnoeabs.peaks (8.00, 4.01, 45.19 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 44 + HA3 GLY 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (3.64, 4.01, 45.19 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 44 + HA3 GLY 44 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 47 - HA3 GLY 44 far 0 99 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (4.01, 4.01, 45.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 44 + HA3 GLY 44 OK 100 100 - 100 HA2 GLY 32 + HA2 GLY 32 OK 86 86 - 100 Peak 1539 from cnoeabs.peaks (7.40, 4.01, 45.19 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA3 GLY 44 OK 100 100 100 100 2.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (7.40, 4.49, 51.68 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA ALA 45 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (4.49, 4.49, 51.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + HA ALA 45 OK 100 100 - 100 Peak 1542 from cnoeabs.peaks (1.46, 4.49, 51.68 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 45 + HA ALA 45 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 16 - HA ALA 45 far 0 98 0 - 7.1-9.5 QB ALA 39 - HA ALA 45 far 0 76 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (9.32, 4.49, 51.68 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HA ALA 45 OK 100 100 100 100 2.1-2.7 6584=100, 8086/8132=22 Violated in 0 structures by 0.00 A. Peak 1544 from cnoeabs.peaks (7.40, 1.46, 21.43 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + QB ALA 45 OK 100 100 100 100 2.1-2.6 2.9=100 H CYS 54 - QB ALA 45 far 0 90 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1545 from cnoeabs.peaks (4.49, 1.46, 21.43 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + QB ALA 45 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (1.46, 1.46, 21.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 45 + QB ALA 45 OK 100 100 - 100 Peak 1547 from cnoeabs.peaks (9.32, 1.46, 21.43 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + QB ALA 45 OK 100 100 100 100 1.9-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (9.32, 4.66, 56.30 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HA SER 46 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (4.66, 4.66, 56.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 46 + HA SER 46 OK 100 100 - 100 Peak 1550 from cnoeabs.peaks (3.91, 4.66, 56.30 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 46 + HA SER 46 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 16 - HA SER 46 far 10 68 15 - 6.2-9.4 Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (4.36, 4.66, 56.30 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 46 + HA SER 46 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (9.16, 4.66, 56.30 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA SER 46 OK 100 100 100 100 2.3-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (9.32, 3.91, 65.47 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HB2 SER 46 OK 100 100 100 100 2.1-3.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (4.66, 3.91, 65.47 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 46 + HB2 SER 46 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 3 - HB2 SER 46 far 0 95 0 - 9.3-35.0 HA ASP 85 - HB2 SER 46 far 0 100 0 - 10.0-20.5 Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (3.91, 3.91, 65.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 46 + HB2 SER 46 OK 100 100 - 100 Peak 1556 from cnoeabs.peaks (4.36, 3.91, 65.47 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 46 + HB2 SER 46 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1557 from cnoeabs.peaks (9.16, 3.91, 65.47 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HB2 SER 46 OK 100 100 100 100 3.1-4.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (9.32, 4.36, 65.47 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H SER 46 + HB3 SER 46 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (4.66, 4.36, 65.47 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 46 + HB3 SER 46 OK 100 100 100 100 2.3-2.9 3.0=100 HA HIS 3 - HB3 SER 46 far 0 95 0 - 7.7-34.3 HA ASP 85 - HB3 SER 46 far 0 100 0 - 9.6-21.2 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (3.91, 4.36, 65.47 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 46 + HB3 SER 46 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 16 - HB3 SER 46 far 0 68 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 1561 from cnoeabs.peaks (4.36, 4.36, 65.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 46 + HB3 SER 46 OK 100 100 - 100 Peak 1562 from cnoeabs.peaks (9.16, 4.36, 65.47 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HB3 SER 46 OK 100 100 100 100 2.1-3.0 6594=100, 6593/1.8=77...(7) Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (9.16, 3.64, 47.85 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA2 GLY 47 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (3.64, 3.64, 47.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 47 + HA2 GLY 47 OK 100 100 - 100 Peak 1565 from cnoeabs.peaks (4.09, 3.64, 47.85 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + HA2 GLY 47 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (8.30, 3.64, 47.85 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + HA2 GLY 47 OK 100 100 100 100 2.9-3.6 3.6=100 H HIS 4 - HA2 GLY 47 far 3 65 5 - 6.2-28.2 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (8.05, 3.64, 47.85 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + HA2 GLY 47 OK 100 100 100 100 3.3-4.9 6622=100, 6623/1.8=76...(13) H LEU 17 - HA2 GLY 47 far 5 100 5 - 6.4-9.5 H ASP 18 - HA2 GLY 47 far 0 81 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 1568 from cnoeabs.peaks (2.22, 3.64, 47.85 ppm; 4.26 A): 3 out of 4 assignments used, quality = 1.00: * HB VAL 50 + HA2 GLY 47 OK 100 100 100 100 2.8-4.9 1630=68, 2.1/8090=68...(14) HB2 PRO 11 + HA2 GLY 47 OK 27 68 50 80 3.4-12.8 ~8097=40, ~7245=24...(9) HB2 ARG 16 + HA2 GLY 47 OK 23 100 40 59 4.4-8.1 9016/8092=29...(6) HG2 GLU 49 - HA2 GLY 47 far 0 76 0 - 6.0-8.7 Violated in 5 structures by 0.07 A. Peak 1569 from cnoeabs.peaks (9.16, 4.09, 47.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 47 + HA3 GLY 47 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (3.64, 4.09, 47.85 ppm; 2.86 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 47 + HA3 GLY 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 16 - HA3 GLY 47 far 3 65 5 - 3.7-10.9 HA2 GLY 44 - HA3 GLY 47 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (4.09, 4.09, 47.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + HA3 GLY 47 OK 100 100 - 100 Peak 1572 from cnoeabs.peaks (8.30, 4.09, 47.85 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + HA3 GLY 47 OK 100 100 100 100 2.7-3.5 3.6=100 H HIS 4 - HA3 GLY 47 far 0 65 0 - 7.7-29.2 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (8.05, 4.09, 47.85 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + HA3 GLY 47 OK 100 100 100 100 3.5-5.3 6623=100, 6622/1.8=97...(12) H LEU 17 - HA3 GLY 47 far 0 100 0 - 7.1-10.3 H ASP 18 - HA3 GLY 47 far 0 81 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 1574 from cnoeabs.peaks (2.22, 4.09, 47.85 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.96: * HB VAL 50 + HA3 GLY 47 OK 95 100 95 100 2.9-6.3 2.1/8093=69, 1631=62...(13) HB2 PRO 11 + HA3 GLY 47 OK 30 68 50 88 2.6-13.2 2.3/8097=60, ~7245=28...(8) HB2 ARG 16 - HA3 GLY 47 poor 19 100 30 64 4.9-8.0 9016/8095=32...(5) HG2 GLU 49 - HA3 GLY 47 far 0 76 0 - 6.5-8.8 Violated in 4 structures by 0.10 A. Peak 1575 from cnoeabs.peaks (8.30, 4.04, 54.81 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + HA ALA 48 OK 100 100 100 100 2.8-2.9 2.9=100 H HIS 4 - HA ALA 48 far 0 65 0 - 6.1-32.4 Violated in 0 structures by 0.00 A. Peak 1576 from cnoeabs.peaks (4.04, 4.04, 54.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 48 + HA ALA 48 OK 100 100 - 100 HA ALA 79 + HA ALA 79 OK 93 93 - 100 Peak 1577 from cnoeabs.peaks (1.38, 4.04, 54.81 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 48 + HA ALA 48 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 80 - HA ALA 79 far 0 80 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (7.83, 4.04, 54.81 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HA ALA 48 OK 100 100 100 100 3.5-3.6 3.6=100 H SER 86 - HA ALA 79 far 8 53 15 - 4.9-14.0 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (7.91, 4.04, 54.81 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 51 + HA ALA 48 OK 100 100 100 100 3.2-3.7 6641=100, 6650/1664=73...(15) Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (1.64, 4.04, 54.81 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 51 + HA ALA 48 OK 100 100 100 100 2.7-4.0 1664=100, 1.8/1676=66...(13) HD2 LYS 84 - HA ALA 79 far 3 55 5 - 5.1-11.3 HD3 LYS 84 - HA ALA 79 far 0 58 0 - 5.8-11.3 HB3 MET 76 - HA ALA 79 far 0 93 0 - 7.3-7.7 HD3 LYS 37 - HA ALA 79 far 0 65 0 - 8.7-11.1 HG LEU 20 - HA ALA 48 far 0 93 0 - 9.0-9.9 Violated in 2 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (1.32, 4.04, 54.81 ppm; 3.66 A): 3 out of 3 assignments used, quality = 0.97: * HB3 LYS 51 + HA ALA 48 OK 93 100 95 98 2.4-5.3 1.8/1664=70, 1676=64...(11) HD3 LYS 51 + HA ALA 48 OK 39 76 60 85 2.5-7.0 3.9/1664=43, 3.9/1676=38...(8) HD2 LYS 51 + HA ALA 48 OK 37 78 55 85 2.3-7.0 3.9/1664=43, 3.9/1676=38...(8) Violated in 5 structures by 0.06 A. Peak 1582 from cnoeabs.peaks (8.30, 1.38, 17.98 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 48 + QB ALA 48 OK 100 100 100 100 2.0-2.2 2.9=100 H HIS 4 - QB ALA 48 far 3 65 5 - 4.6-28.4 Violated in 0 structures by 0.00 A. Peak 1583 from cnoeabs.peaks (4.04, 1.38, 17.98 ppm; 2.75 A): 2 out of 9 assignments used, quality = 1.00: * HA ALA 48 + QB ALA 48 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 61 + QB ALA 61 OK 30 30 100 100 2.1-2.1 2.1=100 HD3 PRO 11 - QB ALA 48 far 0 97 0 - 5.4-16.5 HA PHE 74 - QB ALA 61 far 0 50 0 - 6.0-6.9 HA ARG 63 - QB ALA 61 far 0 49 0 - 6.6-7.0 HA THR 30 - QB ALA 61 far 0 54 0 - 7.5-9.0 HB3 SER 24 - QB ALA 61 far 0 38 0 - 8.9-10.8 HA ILE 33 - QB ALA 61 far 0 54 0 - 9.3-10.6 HA3 GLY 44 - QB ALA 48 far 0 57 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1584 from cnoeabs.peaks (1.38, 1.38, 17.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 48 + QB ALA 48 OK 100 100 - 100 QB ALA 61 + QB ALA 61 OK 49 49 - 100 Peak 1585 from cnoeabs.peaks (7.83, 1.38, 17.98 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 49 + QB ALA 48 OK 100 100 100 100 2.4-2.8 6613=100, 6605/6604=55...(10) H ASP 73 - QB ALA 61 far 0 57 0 - 5.5-6.4 H SER 86 - QB ALA 48 far 0 60 0 - 7.0-18.0 Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (7.83, 3.96, 59.00 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HA GLU 49 OK 100 100 100 100 2.8-2.9 2.9=100 H SER 86 - HA GLU 49 far 0 60 0 - 8.0-18.0 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (3.96, 3.96, 59.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HA GLU 49 OK 100 100 - 100 Peak 1588 from cnoeabs.peaks (2.48, 3.96, 59.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 53 - HA GLU 49 far 0 95 0 - 5.9-7.1 HG2 MET 82 - HA GLU 49 far 0 100 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 1589 from cnoeabs.peaks (1.78, 3.96, 59.00 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HA GLU 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 84 - HA GLU 49 far 0 99 0 - 7.0-14.2 HG2 PRO 11 - HA GLU 49 far 0 100 0 - 8.1-19.5 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (2.20, 3.96, 59.00 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.2-3.6 1609=100, 1.8/1591=69...(10) HB VAL 50 - HA GLU 49 far 0 76 0 - 5.7-6.6 Violated in 4 structures by 0.01 A. Peak 1591 from cnoeabs.peaks (2.27, 3.96, 59.00 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 49 + HA GLU 49 OK 100 100 100 100 2.1-3.7 1.8/1609=78, 4.0=76...(12) HG2 MET 42 - HA GLU 49 far 0 87 0 - 6.1-9.5 HB3 MET 42 - HA GLU 49 far 0 100 0 - 6.7-9.6 HG2 GLU 56 - HA GLU 49 far 0 89 0 - 7.1-9.8 HB2 PRO 11 - HA GLU 49 far 0 78 0 - 9.7-19.3 Violated in 1 structures by 0.00 A. Peak 1592 from cnoeabs.peaks (8.05, 3.96, 59.00 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HA GLU 49 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1593 from cnoeabs.peaks (8.20, 3.96, 59.00 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 52 + HA GLU 49 OK 100 100 100 100 3.3-3.9 6662=100, 8134/2.9=48...(12) H VAL 53 + HA GLU 49 OK 56 63 100 88 4.3-5.2 4.6/6662=47, 4.0/8123=42...(10) H LYS 84 - HA GLU 49 far 0 100 0 - 7.0-12.4 Violated in 0 structures by 0.00 A. Peak 1594 from cnoeabs.peaks (7.83, 2.48, 29.34 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.3-3.6 3.7=100 H SER 86 - HB2 GLU 49 far 0 60 0 - 9.3-17.7 Violated in 0 structures by 0.00 A. Peak 1595 from cnoeabs.peaks (3.96, 2.48, 29.34 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 16 - HB2 GLU 49 far 0 76 0 - 8.2-10.4 HA CYS 54 - HB2 GLU 49 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1596 from cnoeabs.peaks (2.48, 2.48, 29.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 49 + HB2 GLU 49 OK 100 100 - 100 Peak 1597 from cnoeabs.peaks (1.78, 2.48, 29.34 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HB2 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 11 - HB2 GLU 49 far 0 100 0 - 6.0-19.1 HB2 LYS 84 - HB2 GLU 49 far 0 99 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (2.20, 2.48, 29.34 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 50 + HB2 GLU 49 OK 45 76 65 91 5.1-6.5 6630/4.2=48, ~8158=44...(10) HB2 ARG 16 - HB2 GLU 49 far 0 71 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (2.27, 2.48, 29.34 ppm; 4.32 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 42 + HB2 GLU 49 OK 54 100 75 72 4.2-7.0 8041/8125=37...(9) HG2 MET 42 + HB2 GLU 49 OK 36 87 65 63 3.5-7.4 8067/8125=18...(10) HG2 GLU 56 - HB2 GLU 49 far 0 89 0 - 7.8-10.8 HB2 PRO 11 - HB2 GLU 49 far 0 78 0 - 8.3-18.6 Violated in 0 structures by 0.00 A. Peak 1600 from cnoeabs.peaks (8.05, 2.48, 29.34 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HB2 GLU 49 OK 100 100 100 100 2.6-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 1601 from cnoeabs.peaks (7.83, 1.78, 29.34 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.2-3.6 3.7=100 H SER 86 - HB3 GLU 49 far 0 60 0 - 7.7-16.9 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (3.96, 1.78, 29.34 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 16 - HB3 GLU 49 far 0 76 0 - 8.1-10.4 HA LEU 17 - HB3 GLU 49 far 0 100 0 - 9.4-11.9 HA CYS 54 - HB3 GLU 49 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (2.48, 1.78, 29.34 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 49 + HB3 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 82 - HB3 GLU 49 far 5 100 5 - 4.5-6.4 HB VAL 53 - HB3 GLU 49 far 0 95 0 - 5.5-7.2 HG3 GLN 71 - HB2 ARG 31 far 0 58 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1604 from cnoeabs.peaks (1.78, 1.78, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HB3 GLU 49 OK 100 100 - 100 HB3 ARG 31 + HB3 ARG 31 OK 61 61 - 100 HB2 ARG 31 + HB2 ARG 31 OK 61 61 - 100 Peak 1605 from cnoeabs.peaks (2.20, 1.78, 29.34 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 50 + HB3 GLU 49 OK 28 76 40 91 5.1-6.4 2.1/8158=50, 3.9/6629=43...(10) HB2 ARG 16 - HB3 GLU 49 far 0 71 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (2.27, 1.78, 29.34 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 42 + HB3 GLU 49 OK 37 100 55 67 4.3-7.8 8041/8070=35...(7) HG2 MET 42 + HB3 GLU 49 OK 27 87 50 62 4.4-7.6 8031/8158=19...(9) HG2 GLU 56 - HB3 GLU 49 far 0 89 0 - 8.1-12.1 HB2 PRO 11 - HB3 GLU 49 far 0 78 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (8.05, 1.78, 29.34 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HB3 GLU 49 OK 100 100 100 100 2.1-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 1608 from cnoeabs.peaks (7.83, 2.20, 37.63 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.1-4.3 6618/1.8=90, 2.9/1609=76...(9) H SER 86 - HG2 GLU 49 far 0 60 0 - 7.5-17.3 Violated in 2 structures by 0.00 A. Peak 1609 from cnoeabs.peaks (3.96, 2.20, 37.63 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.2-3.6 1590=96, 1591/1.8=67...(10) HA ARG 16 - HG2 GLU 49 far 0 76 0 - 9.2-12.4 Violated in 4 structures by 0.02 A. Peak 1610 from cnoeabs.peaks (2.48, 2.20, 37.63 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 82 - HG2 GLU 49 poor 11 100 30 37 3.8-8.6 8893/8894=15...(4) HB VAL 53 - HG2 GLU 49 far 0 95 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (1.78, 2.20, 37.63 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 84 - HG2 GLU 49 far 0 99 0 - 6.6-12.6 HG2 PRO 11 - HG2 GLU 49 far 0 100 0 - 8.0-20.4 Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (2.20, 2.20, 37.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 49 + HG2 GLU 49 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (2.27, 2.20, 37.63 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + HG2 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 42 - HG2 GLU 49 far 4 87 5 - 4.0-9.6 HB3 MET 42 - HG2 GLU 49 far 0 100 0 - 5.6-9.8 HG2 GLU 56 - HG2 GLU 49 far 0 89 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (7.83, 2.27, 37.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.1-3.6 6618=100, 1608/1.8=81...(11) H SER 86 - HG3 GLU 49 far 0 60 0 - 8.1-18.1 Violated in 0 structures by 0.00 A. Peak 1616 from cnoeabs.peaks (3.96, 2.27, 37.63 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.1-3.7 4.0=100 HA ARG 16 - HG3 GLU 49 far 0 76 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1617 from cnoeabs.peaks (2.48, 2.27, 37.63 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 82 - HG3 GLU 49 far 0 100 0 - 5.4-9.1 HB VAL 53 - HG3 GLU 49 far 0 95 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (1.78, 2.27, 37.63 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 11 - HG3 GLU 49 far 0 100 0 - 6.4-19.0 HB2 LYS 84 - HG3 GLU 49 far 0 99 0 - 8.3-14.2 Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (2.20, 2.27, 37.63 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 49 + HG3 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 50 - HG3 GLU 49 far 0 76 0 - 6.5-8.0 HB2 ARG 16 - HG3 GLU 49 far 0 71 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1620 from cnoeabs.peaks (2.27, 2.27, 37.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 49 + HG3 GLU 49 OK 100 100 - 100 Peak 1622 from cnoeabs.peaks (8.05, 3.43, 66.88 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 50 + HA VAL 50 OK 100 100 100 100 2.8-2.9 3.0=100 H VAL 50 - HA VAL 78 far 0 97 0 - 7.4-8.7 H LEU 17 - HA VAL 50 far 0 100 0 - 8.3-9.8 H ASP 18 - HA VAL 50 far 0 81 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1623 from cnoeabs.peaks (3.43, 3.43, 66.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 50 + HA VAL 50 OK 100 100 - 100 HA VAL 78 + HA VAL 78 OK 95 95 - 100 Peak 1624 from cnoeabs.peaks (2.22, 3.43, 66.88 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 100 100 2.6-3.0 3.0=100 HB VAL 78 + HA VAL 78 OK 95 95 100 100 3.0-3.0 3.0=100 HG2 GLU 49 - HA VAL 50 far 0 76 0 - 6.1-6.7 HG2 GLU 49 - HA VAL 78 far 0 71 0 - 6.6-9.8 HB2 ARG 16 - HA VAL 50 far 0 100 0 - 7.2-9.0 HB VAL 78 - HA VAL 50 far 0 99 0 - 7.5-8.5 HB VAL 50 - HA VAL 78 far 0 97 0 - 8.1-9.4 HB2 PRO 11 - HA VAL 50 far 0 68 0 - 8.5-16.5 HG2 GLU 40 - HA VAL 78 far 0 82 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1625 from cnoeabs.peaks (1.07, 3.43, 66.88 ppm; 3.12 A): 3 out of 6 assignments used, quality = 1.00: * QG2 VAL 50 + HA VAL 50 OK 100 100 100 100 2.3-3.2 1639=93, 6634/3.0=51...(20) QG1 VAL 53 + HA VAL 78 OK 64 66 100 97 2.4-3.8 8230/3.2=32, 2.1/8834=31...(25) QG1 VAL 53 + HA VAL 50 OK 63 71 100 89 3.5-4.5 2.1/8223=29, 2.1/1775=22...(21) QG2 VAL 50 - HA VAL 78 far 0 97 0 - 6.2-7.7 HB2 LEU 35 - HA VAL 50 far 0 99 0 - 8.5-11.9 QD2 LEU 29 - HA VAL 50 far 0 60 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (0.99, 3.43, 66.88 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 50 + HA VAL 50 OK 99 100 100 99 2.2-2.4 3.2=99 QG2 ILE 19 + HA VAL 50 OK 58 100 65 90 4.4-5.4 7387/3.0=39...(23) QG1 VAL 50 - HA VAL 78 far 0 97 0 - 5.7-7.4 HG13 ILE 38 - HA VAL 78 far 0 97 0 - 8.1-8.9 HG13 ILE 38 - HA VAL 50 far 0 100 0 - 8.6-9.9 QG2 ILE 19 - HA VAL 78 far 0 96 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 1627 from cnoeabs.peaks (7.91, 3.43, 66.88 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 51 + HA VAL 50 OK 100 100 100 100 3.5-3.6 3.6=100 H LYS 51 - HA VAL 78 far 0 97 0 - 8.6-9.5 H ILE 22 - HA VAL 50 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (8.17, 3.43, 66.88 ppm; 4.22 A): 3 out of 7 assignments used, quality = 1.00: * H VAL 53 + HA VAL 50 OK 99 100 100 99 3.2-3.6 6681=81, 6689/8223=36...(18) H GLY 52 + HA VAL 50 OK 57 63 100 91 3.9-4.8 6665/3.6=42, 4.6/6681=35...(14) H VAL 53 + HA VAL 78 OK 28 97 30 94 5.2-6.2 6689/8223=38...(14) H LYS 84 - HA VAL 78 far 0 58 0 - 6.3-9.7 H GLY 52 - HA VAL 78 far 0 58 0 - 7.2-8.4 H HIS 23 - HA VAL 50 far 0 57 0 - 8.1-9.4 H SER 24 - HA VAL 50 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.47, 3.43, 66.88 ppm; 3.55 A): 4 out of 8 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 50 OK 96 100 100 96 2.2-3.3 1775=36, 2.1/8223=36...(22) HB2 GLU 49 + HA VAL 50 OK 85 95 100 90 3.9-4.6 6628/3.0=36, ~6629=28...(15) HG2 MET 82 + HA VAL 78 OK 84 87 100 97 2.9-4.9 8850/3.2=48...(19) HB VAL 53 + HA VAL 78 OK 58 97 60 99 4.6-5.4 2.1/8834=38, 1775=36...(24) HG CYS 54 - HA VAL 50 far 10 65 15 - 4.3-9.0 HB2 GLU 49 - HA VAL 78 far 0 90 0 - 5.7-8.3 HG2 MET 82 - HA VAL 50 far 0 92 0 - 5.9-7.5 HG CYS 54 - HA VAL 78 far 0 61 0 - 7.7-12.1 Violated in 0 structures by 0.00 A. Peak 1630 from cnoeabs.peaks (3.64, 2.22, 30.84 ppm; 4.19 A): 2 out of 8 assignments used, quality = 1.00: * HA2 GLY 47 + HB VAL 50 OK 100 100 100 100 2.8-4.9 8090/2.1=66, 1568=63...(14) HD3 ARG 16 + HB2 ARG 16 OK 34 34 100 100 2.2-3.8 3.5=100 HA2 GLY 47 - HB2 ARG 16 poor 13 62 35 59 4.4-8.1 8092/7391=28...(7) HD3 ARG 16 - HB VAL 50 far 7 65 10 - 5.5-9.6 HA2 GLY 44 - HB2 ARG 16 far 0 60 0 - 8.2-11.8 HA LYS 21 - HB VAL 50 far 0 68 0 - 8.5-10.6 HA ILE 38 - HB2 ARG 16 far 0 42 0 - 8.9-12.3 HA ILE 38 - HB VAL 50 far 0 78 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1631 from cnoeabs.peaks (4.09, 2.22, 30.84 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 47 + HB VAL 50 OK 100 100 100 100 2.9-6.3 8093/2.1=80, 1574=66...(14) HA3 GLY 47 + HB2 ARG 16 OK 22 62 50 72 4.9-8.0 8095/7391=36...(7) Violated in 1 structures by 0.05 A. Peak 1632 from cnoeabs.peaks (8.05, 2.22, 30.84 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 50 + HB VAL 50 OK 100 100 100 100 2.4-3.6 6633=100, 6634/2.1=78...(22) H LEU 17 + HB2 ARG 16 OK 62 62 100 100 2.9-3.8 6105=93, 6107/3.0=58...(21) H ASP 18 - HB2 ARG 16 far 0 43 0 - 5.4-6.1 H VAL 50 - HB2 ARG 16 far 0 62 0 - 6.8-9.0 H LEU 17 - HB VAL 50 far 0 100 0 - 7.1-8.7 H ASP 18 - HB VAL 50 far 0 81 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 1633 from cnoeabs.peaks (3.43, 2.22, 30.84 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 50 + HB VAL 50 OK 100 100 100 100 2.6-3.0 3.0=100 HA VAL 50 - HB2 ARG 16 far 0 62 0 - 7.2-9.0 HA VAL 78 - HB VAL 50 far 0 99 0 - 8.1-9.4 HD3 PRO 43 - HB2 ARG 16 far 0 62 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (2.22, 2.22, 30.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 50 + HB VAL 50 OK 100 100 - 100 HB2 ARG 16 + HB2 ARG 16 OK 62 62 - 100 Peak 1635 from cnoeabs.peaks (1.07, 2.22, 30.84 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 50 + HB2 ARG 16 OK 44 62 80 89 3.5-5.2 8155/3.5=33, 1640=30...(18) QG1 VAL 53 - HB VAL 50 far 0 71 0 - 5.0-6.6 QG1 VAL 53 - HB2 ARG 16 far 0 37 0 - 8.3-10.3 HB2 LEU 35 - HB VAL 50 far 0 99 0 - 8.6-12.3 HB2 LEU 35 - HB2 ARG 16 far 0 60 0 - 8.7-12.3 QD2 LEU 29 - HB VAL 50 far 0 60 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 1636 from cnoeabs.peaks (0.99, 2.22, 30.84 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 19 + HB VAL 50 OK 95 100 100 95 2.0-3.3 7387=47, 1642/2.1=33...(22) QG1 VAL 50 - HB2 ARG 16 far 0 62 0 - 4.6-6.3 QG2 ILE 19 - HB2 ARG 16 far 0 61 0 - 6.2-7.0 HG13 ILE 38 - HB VAL 50 far 0 100 0 - 9.7-11.7 HG13 ILE 22 - HB VAL 50 far 0 90 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (7.91, 2.22, 30.84 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 51 + HB VAL 50 OK 100 100 100 100 2.3-3.5 6646=100, 6647/2.1=61...(15) H ILE 22 - HB VAL 50 far 0 90 0 - 7.6-9.3 H LYS 51 - HB2 ARG 16 far 0 62 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (8.05, 1.07, 21.75 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.0-2.5 6634=100, 6633/2.1=63...(20) H LEU 17 - QG2 VAL 50 far 0 100 0 - 5.0-6.2 H ASP 18 - QG2 VAL 50 far 0 81 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (3.43, 1.07, 21.75 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.3-3.2 3.2=100 HA VAL 78 - QG2 VAL 50 far 0 99 0 - 6.2-7.7 HD3 PRO 43 - QG2 VAL 50 far 0 100 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1640 from cnoeabs.peaks (2.22, 1.07, 21.75 ppm; 3.06 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 16 + QG2 VAL 50 OK 43 100 50 85 3.5-5.2 3.5/8155=28, 1635=25...(18) HB2 PRO 11 - QG2 VAL 50 far 0 68 0 - 4.7-11.4 HG2 GLU 49 - QG2 VAL 50 far 0 76 0 - 4.7-6.0 HB VAL 78 - QG2 VAL 50 far 0 99 0 - 7.5-9.3 HB2 GLU 40 - QG2 VAL 50 far 0 87 0 - 8.2-10.5 HG2 GLU 40 - QG2 VAL 50 far 0 87 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 1641 from cnoeabs.peaks (1.07, 1.07, 21.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + QG2 VAL 50 OK 100 100 - 100 Peak 1642 from cnoeabs.peaks (0.99, 1.07, 21.75 ppm; 2.67 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 50 + QG2 VAL 50 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 19 + QG2 VAL 50 OK 87 100 100 87 2.0-4.1 7387/2.1=31, 2.1/8156=13...(24) HG13 ILE 38 - QG2 VAL 50 far 0 100 0 - 7.9-9.9 HG13 ILE 22 - QG2 VAL 50 far 0 90 0 - 8.8-10.5 QD1 LEU 29 - QG2 VAL 50 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1643 from cnoeabs.peaks (7.91, 1.07, 21.75 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 51 + QG2 VAL 50 OK 100 100 100 100 1.9-3.9 4.4=100 H ILE 22 - QG2 VAL 50 far 0 90 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (8.05, 0.99, 22.95 ppm; 4.59 A): 3 out of 4 assignments used, quality = 1.00: * H VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.5-3.8 3.9=100 H LEU 17 + QG1 VAL 50 OK 78 100 90 87 4.8-6.2 3.6/8151=42, 3.0/8151=29...(12) H ASP 18 + QG1 VAL 50 OK 37 81 60 77 5.4-6.3 4.6/8144=36, 3.6/8151=25...(12) H LYS 26 - QG1 VAL 50 far 0 99 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (3.43, 0.99, 22.95 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.2-2.4 3.2=100 HA VAL 78 - QG1 VAL 50 far 0 99 0 - 5.7-7.4 HD3 PRO 43 - QG1 VAL 50 far 0 100 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (2.22, 0.99, 22.95 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 16 - QG1 VAL 50 poor 20 100 20 - 4.6-6.3 HG2 GLU 49 - QG1 VAL 50 far 0 76 0 - 5.3-7.8 HB2 PRO 11 - QG1 VAL 50 far 0 68 0 - 5.9-12.1 HB VAL 78 - QG1 VAL 50 far 0 99 0 - 7.0-8.7 HB2 GLU 40 - QG1 VAL 50 far 0 87 0 - 8.2-10.4 HG2 GLU 40 - QG1 VAL 50 far 0 87 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (1.07, 0.99, 22.95 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 50 + QG1 VAL 50 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 53 + QG1 VAL 50 OK 59 71 100 84 3.7-4.2 2.1/8161=19, 8232=17...(18) HB2 LEU 35 - QG1 VAL 50 far 0 99 0 - 5.3-8.3 QD2 LEU 29 - QG1 VAL 50 far 0 60 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 1648 from cnoeabs.peaks (0.99, 0.99, 22.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 50 + QG1 VAL 50 OK 100 100 - 100 Peak 1649 from cnoeabs.peaks (7.91, 0.99, 22.95 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 51 + QG1 VAL 50 OK 100 100 100 100 3.1-4.1 4.4=100 H ILE 22 + QG1 VAL 50 OK 46 90 80 63 5.3-7.5 6198/327=24...(7) Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (7.91, 3.52, 60.33 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 51 + HA LYS 51 OK 100 100 100 100 2.8-2.8 3.0=100 H ILE 22 - HA LYS 51 far 0 90 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1651 from cnoeabs.peaks (3.52, 3.52, 60.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HA LYS 51 OK 100 100 - 100 Peak 1652 from cnoeabs.peaks (1.64, 3.52, 60.33 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 51 + HA LYS 51 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 20 - HA LYS 51 far 9 93 10 - 5.1-7.0 HG12 ILE 22 - HA LYS 51 far 0 71 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (1.32, 3.52, 60.33 ppm; 3.51 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 51 + HA LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 51 + HA LYS 51 OK 70 76 95 97 2.1-5.0 5.3=29, 3.0/1654=23...(35) HD2 LYS 51 + HA LYS 51 OK 69 78 90 97 2.6-5.4 5.3=29, 3.0/1654=23...(35) Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (0.76, 3.52, 60.33 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: HG3 LYS 51 + HA LYS 51 OK 100 100 100 100 2.1-3.8 4.0=79, 6652/3.0=28...(34) * HG2 LYS 51 + HA LYS 51 OK 100 100 100 100 2.3-4.2 4.0=79, 6652/3.0=28...(33) QD2 LEU 20 + HA LYS 51 OK 24 100 40 61 4.7-6.6 8271/1801=14...(13) QD1 ILE 22 - HA LYS 51 far 0 99 0 - 6.9-8.5 QG2 ILE 38 - HA LYS 51 far 0 100 0 - 7.5-8.9 QD1 LEU 17 - HA LYS 51 far 0 63 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (0.76, 3.52, 60.33 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 51 + HA LYS 51 OK 100 100 100 100 2.1-3.8 4.0=79, 6653/3.0=28...(34) HG2 LYS 51 + HA LYS 51 OK 100 100 100 100 2.3-4.2 4.0=79, 6653/3.0=28...(33) QD2 LEU 20 + HA LYS 51 OK 24 100 40 61 4.7-6.6 8271/1801=14...(13) QD1 ILE 22 - HA LYS 51 far 0 100 0 - 6.9-8.5 QG2 ILE 38 - HA LYS 51 far 0 100 0 - 7.5-8.9 QD1 LEU 17 - HA LYS 51 far 0 65 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (1.30, 3.52, 60.33 ppm; 3.68 A): 3 out of 4 assignments used, quality = 1.00: HD3 LYS 51 + HA LYS 51 OK 99 100 100 99 2.1-5.0 5.3=33, 1723/3.0=27...(36) * HD2 LYS 51 + HA LYS 51 OK 89 100 90 99 2.6-5.4 5.3=33, 1723/3.0=27...(36) HB3 LYS 51 + HA LYS 51 OK 78 78 100 100 2.3-3.0 3.0=100 QG2 VAL 78 - HA LYS 51 far 0 76 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 1657 from cnoeabs.peaks (1.30, 3.52, 60.33 ppm; 3.68 A): 3 out of 4 assignments used, quality = 1.00: * HD3 LYS 51 + HA LYS 51 OK 99 100 100 99 2.1-5.0 5.3=33, 1723/3.0=27...(36) HD2 LYS 51 + HA LYS 51 OK 89 100 90 99 2.6-5.4 5.3=33, 1723/3.0=27...(36) HB3 LYS 51 + HA LYS 51 OK 76 76 100 100 2.3-3.0 3.0=100 QG2 VAL 78 - HA LYS 51 far 0 78 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (8.20, 3.52, 60.33 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 52 + HA LYS 51 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 53 + HA LYS 51 OK 58 63 100 93 4.1-4.5 4.6/6695=48, 6683=43...(11) H LEU 20 - HA LYS 51 far 9 92 10 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 1661 from cnoeabs.peaks (7.42, 3.52, 60.33 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + HA LYS 51 OK 100 100 100 100 3.6-4.2 6695=100, 6706/1663=68...(13) Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (2.91, 3.52, 60.33 ppm; 6.39 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 54 + HA LYS 51 OK 100 100 100 100 3.9-5.8 1801=100, 1.8/1663=100...(9) Violated in 0 structures by 0.00 A. Peak 1663 from cnoeabs.peaks (3.35, 3.52, 60.33 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.98: * HB3 CYS 54 + HA LYS 51 OK 98 100 100 98 3.4-4.4 1807=82, 1.8/1801=59...(9) Violated in 7 structures by 0.07 A. Peak 1664 from cnoeabs.peaks (4.04, 1.64, 31.95 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: * HA ALA 48 + HB2 LYS 51 OK 100 100 100 100 2.7-4.0 1580=91, 1676/1.8=62...(14) HA PHE 74 - HB3 MET 76 far 0 92 0 - 6.0-6.4 HA ILE 33 - HB3 LYS 37 far 0 57 0 - 6.7-9.6 HA ALA 61 - HB3 MET 76 far 0 62 0 - 6.9-9.9 HA ALA 79 - HB3 MET 76 far 0 96 0 - 7.3-7.7 HD3 PRO 11 - HB2 LYS 51 far 0 97 0 - 9.2-21.6 HA PHE 74 - HB3 LYS 37 far 0 53 0 - 9.4-11.8 HB3 SER 24 - HB2 LYS 51 far 0 78 0 - 9.9-13.2 HA2 GLY 32 - HB3 LYS 37 far 0 47 0 - 10.0-12.7 Violated in 3 structures by 0.02 A. Peak 1665 from cnoeabs.peaks (7.91, 1.64, 31.95 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.1-3.2 6650=100, 1677/1.8=72...(19) H ILE 22 - HB2 LYS 51 far 0 90 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (3.52, 1.64, 31.95 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (1.64, 1.64, 31.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 51 + HB2 LYS 51 OK 100 100 - 100 HB3 MET 76 + HB3 MET 76 OK 96 96 - 100 HB3 LYS 37 + HB3 LYS 37 OK 29 29 - 100 Peak 1668 from cnoeabs.peaks (1.32, 1.64, 31.95 ppm; 2.75 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 51 + HB2 LYS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 51 + HB2 LYS 51 OK 65 78 100 83 2.0-4.2 3.9=36, 1.8/1723=19...(25) HD3 LYS 51 + HB2 LYS 51 OK 63 76 100 83 2.3-4.1 3.9=36, 1.8/1723=19...(25) Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (0.76, 1.64, 31.95 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 ILE 38 - HB3 LYS 37 far 0 59 0 - 5.6-6.8 QD1 LEU 17 - HB3 LYS 37 far 0 30 0 - 5.9-6.8 QD2 LEU 20 - HB3 LYS 37 far 0 59 0 - 6.5-9.3 QD2 LEU 20 - HB2 LYS 51 far 0 100 0 - 6.6-8.4 QG2 ILE 38 - HB3 MET 76 far 0 98 0 - 7.2-8.1 QD1 ILE 22 - HB2 LYS 51 far 0 99 0 - 7.4-10.2 QG2 ILE 38 - HB2 LYS 51 far 0 100 0 - 9.2-10.5 QD2 LEU 20 - HB3 MET 76 far 0 98 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1670 from cnoeabs.peaks (0.76, 1.64, 31.95 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 38 - HB3 LYS 37 far 0 59 0 - 5.6-6.8 QD1 LEU 17 - HB3 LYS 37 far 0 32 0 - 5.9-6.8 QD2 LEU 20 - HB3 LYS 37 far 0 59 0 - 6.5-9.3 QD2 LEU 20 - HB2 LYS 51 far 0 100 0 - 6.6-8.4 QG2 ILE 38 - HB3 MET 76 far 0 98 0 - 7.2-8.1 QD1 ILE 22 - HB2 LYS 51 far 0 100 0 - 7.4-10.2 QG2 ILE 38 - HB2 LYS 51 far 0 100 0 - 9.2-10.5 QD2 LEU 20 - HB3 MET 76 far 0 98 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (1.30, 1.64, 31.95 ppm; 2.85 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 51 + HB2 LYS 51 OK 87 100 100 87 2.0-4.2 3.9=40, 1.8/1723=21...(25) HD3 LYS 51 + HB2 LYS 51 OK 87 100 100 87 2.3-4.1 3.9=40, 1.8/1723=21...(25) HB3 LYS 51 + HB2 LYS 51 OK 78 78 100 100 1.8-1.8 1.8=100 HG2 LYS 37 + HB3 LYS 37 OK 34 35 100 98 2.3-2.7 3.0=89, 6472/4.0=14...(21) QG2 VAL 78 - HB3 MET 76 far 0 72 0 - 6.2-7.0 QG2 VAL 78 - HB3 LYS 37 far 0 38 0 - 6.6-8.3 QG2 THR 30 - HB3 LYS 37 far 0 39 0 - 8.3-10.4 QG2 VAL 78 - HB2 LYS 51 far 0 76 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (1.30, 1.64, 31.95 ppm; 2.85 A): 4 out of 8 assignments used, quality = 1.00: HD2 LYS 51 + HB2 LYS 51 OK 87 100 100 87 2.0-4.2 3.9=40, 1.8/1723=21...(25) * HD3 LYS 51 + HB2 LYS 51 OK 87 100 100 87 2.3-4.1 3.9=40, 1.8/1723=21...(25) HB3 LYS 51 + HB2 LYS 51 OK 76 76 100 100 1.8-1.8 1.8=100 HG2 LYS 37 + HB3 LYS 37 OK 35 36 100 98 2.3-2.7 3.0=89, 6472/4.0=15...(21) QG2 VAL 78 - HB3 MET 76 far 0 74 0 - 6.2-7.0 QG2 VAL 78 - HB3 LYS 37 far 0 39 0 - 6.6-8.3 QG2 THR 30 - HB3 LYS 37 far 0 41 0 - 8.3-10.4 QG2 VAL 78 - HB2 LYS 51 far 0 78 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1675 from cnoeabs.peaks (8.20, 1.64, 31.95 ppm; 3.90 A): 3 out of 5 assignments used, quality = 1.00: * H GLY 52 + HB2 LYS 51 OK 100 100 100 100 2.3-3.8 6667=100, 6665/6650=62...(16) HE22 GLN 71 + HB3 LYS 37 OK 39 42 95 96 2.0-5.5 8689=35, ~8687=28...(17) H VAL 53 + HB2 LYS 51 OK 35 63 70 79 4.7-5.8 4.6/6667=41, 6683/3.0=23...(11) H LEU 20 - HB2 LYS 51 far 0 92 0 - 7.6-9.9 H LYS 84 - HB3 MET 76 far 0 98 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (4.04, 1.32, 31.95 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 48 + HB3 LYS 51 OK 100 100 100 100 2.4-5.3 1664/1.8=87...(13) HD3 PRO 11 - HB3 LYS 51 far 0 97 0 - 8.8-19.9 HB3 SER 24 - HB3 LYS 51 far 0 78 0 - 9.1-13.3 Violated in 9 structures by 0.25 A. Peak 1677 from cnoeabs.peaks (7.91, 1.32, 31.95 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.1-3.6 6650/1.8=85, 4.0=81...(15) H ILE 22 - HB3 LYS 51 far 0 90 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (3.52, 1.32, 31.95 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (1.64, 1.32, 31.95 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 20 - HB3 LYS 51 far 0 93 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (1.32, 1.32, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 51 + HB3 LYS 51 OK 100 100 - 100 Peak 1681 from cnoeabs.peaks (0.76, 1.32, 31.95 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 20 - HB3 LYS 51 far 0 100 0 - 6.6-8.3 QD1 ILE 22 - HB3 LYS 51 far 0 99 0 - 7.8-9.0 QG2 ILE 38 - HB3 LYS 51 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (0.76, 1.32, 31.95 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 20 - HB3 LYS 51 far 0 100 0 - 6.6-8.3 QD1 ILE 22 - HB3 LYS 51 far 0 100 0 - 7.8-9.0 QG2 ILE 38 - HB3 LYS 51 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (1.30, 1.32, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 LYS 51 + HB3 LYS 51 OK 78 78 - 100 Reference assignment not found: HD2 LYS 51 - HB3 LYS 51 Peak 1684 from cnoeabs.peaks (1.30, 1.32, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: HB3 LYS 51 + HB3 LYS 51 OK 76 76 - 100 Reference assignment not found: HD3 LYS 51 - HB3 LYS 51 Peak 1685 from cnoeabs.peaks (2.71, 1.32, 31.95 ppm; 5.42 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.1-5.0 4.9=100 * HE2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.4-4.9 4.9=100 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (2.71, 1.32, 31.95 ppm; 5.42 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.1-5.0 4.9=100 HE2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.4-4.9 4.9=100 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (8.20, 1.32, 31.95 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 52 + HB3 LYS 51 OK 100 100 100 100 2.3-4.2 4.4=100 H VAL 53 + HB3 LYS 51 OK 51 63 100 81 4.7-6.0 6683/3.0=36, 4.6/6668=32...(8) H LEU 20 - HB3 LYS 51 far 0 92 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 1688 from cnoeabs.peaks (7.91, 0.76, 24.64 ppm; 4.44 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 51 + HG2 LYS 51 OK 100 100 100 100 1.9-4.6 6650/3.0=83, 1677/3.0=75...(25) H LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.7-4.5 6650/3.0=83, 1677/3.0=75...(24) H LYS 51 + QD2 LEU 20 OK 20 67 40 75 5.3-6.8 6647/8176=32...(9) H ILE 22 - QD2 LEU 20 poor 16 55 30 - 5.4-6.9 H ILE 22 - HG3 LYS 51 far 0 90 0 - 7.7-12.4 H ILE 22 - HG2 LYS 51 far 0 90 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (3.52, 0.76, 24.64 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-4.2 4.0=100 HA LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.1-3.8 4.0=100 HA LYS 51 - QD2 LEU 20 poor 18 67 40 66 4.7-6.6 1801/8271=18...(13) Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (1.64, 0.76, 24.64 ppm; 3.53 A): 4 out of 15 assignments used, quality = 1.00: * HB2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 20 + QD2 LEU 20 OK 57 57 100 100 2.1-2.1 2.1=100 HG12 ILE 38 + QD2 LEU 20 OK 31 55 60 95 3.6-5.6 1.8/1321=30, 2.1/1329=30...(26) HD2 LYS 21 - QD2 LEU 20 far 0 64 0 - 5.7-7.5 HG LEU 20 - HG3 LYS 51 far 0 93 0 - 6.4-9.9 HD3 LYS 21 - QD2 LEU 20 far 0 64 0 - 6.5-7.9 HB3 LYS 37 - QD2 LEU 20 far 0 33 0 - 6.5-9.3 HB2 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.6-8.4 HD3 LYS 37 - QD2 LEU 20 far 0 42 0 - 6.6-8.3 HG LEU 20 - HG2 LYS 51 far 0 93 0 - 6.7-10.8 HG12 ILE 22 - QD2 LEU 20 far 0 40 0 - 7.1-9.7 HG12 ILE 22 - HG3 LYS 51 far 0 71 0 - 8.7-13.6 HB3 MET 76 - QD2 LEU 20 far 0 64 0 - 9.3-9.8 HG12 ILE 22 - HG2 LYS 51 far 0 71 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (1.32, 0.76, 24.64 ppm; 3.17 A): 6 out of 9 assignments used, quality = 1.00: * HB3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 78 78 100 100 2.3-3.0 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.6-8.3 HD3 LYS 51 - QD2 LEU 20 far 0 43 0 - 7.3-10.0 HD2 LYS 51 - QD2 LEU 20 far 0 45 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1692 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Peak 1693 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Reference assignment not found: HG3 LYS 51 - HG2 LYS 51 Peak 1694 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 7 out of 14 assignments used, quality = 1.00: * HD2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 QG2 VAL 78 + QD2 LEU 20 OK 34 43 100 78 2.9-4.0 8858=36, 8857/8233=16...(22) HB3 LYS 51 - QD2 LEU 20 far 0 45 0 - 6.6-8.3 HG2 LYS 37 - QD2 LEU 20 far 0 40 0 - 6.8-9.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.3-10.0 QG2 THR 30 - QD2 LEU 20 far 0 45 0 - 7.6-9.3 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.6-10.2 QG2 VAL 78 - HG3 LYS 51 far 0 76 0 - 8.8-10.7 QG2 VAL 78 - HG2 LYS 51 far 0 76 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 7 out of 14 assignments used, quality = 1.00: * HD3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 QG2 VAL 78 + QD2 LEU 20 OK 36 45 100 79 2.9-4.0 8858=37, 8857/8233=17...(23) HB3 LYS 51 - QD2 LEU 20 far 0 43 0 - 6.6-8.3 HG2 LYS 37 - QD2 LEU 20 far 0 42 0 - 6.8-9.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.3-10.0 QG2 THR 30 - QD2 LEU 20 far 0 47 0 - 7.6-9.3 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.6-10.2 QG2 VAL 78 - HG3 LYS 51 far 0 78 0 - 8.8-10.7 QG2 VAL 78 - HG2 LYS 51 far 0 78 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-3.8 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-4.2 3.7=100 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.7-11.0 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.0-9.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-3.8 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-4.2 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.7-11.0 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.0-9.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 1698 from cnoeabs.peaks (8.20, 0.76, 24.64 ppm; 5.06 A): 6 out of 11 assignments used, quality = 1.00: H GLY 52 + HG3 LYS 51 OK 100 100 100 100 2.1-5.1 6667/3.0=91, 6665/5.0=64...(18) * H GLY 52 + HG2 LYS 51 OK 100 100 100 100 3.1-5.4 6667/3.0=91, 6665/5.0=64...(18) H LEU 20 + QD2 LEU 20 OK 56 56 100 100 3.8-4.3 4.7=100 H VAL 53 + HG3 LYS 51 OK 47 63 85 88 4.6-6.9 6683/4.0=35, 4.6/6670=28...(13) H VAL 53 + HG2 LYS 51 OK 44 63 80 88 5.2-7.2 6683/4.0=35, 4.6/6669=28...(14) H VAL 53 + QD2 LEU 20 OK 30 35 100 86 4.0-5.7 4.0/8233=40, 4.0/8216=32...(14) H GLY 52 - QD2 LEU 20 poor 17 67 35 71 5.6-7.5 6678/8268=17...(12) HE22 GLN 71 - QD2 LEU 20 poor 10 49 20 - 5.9-8.5 H LEU 20 - HG3 LYS 51 far 9 92 10 - 6.1-10.9 H LEU 20 - HG2 LYS 51 far 0 92 0 - 6.7-11.2 H THR 30 - QD2 LEU 20 far 0 55 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (7.91, 0.76, 24.64 ppm; 4.44 A): 3 out of 6 assignments used, quality = 1.00: H LYS 51 + HG2 LYS 51 OK 100 100 100 100 1.9-4.6 6650/3.0=83, 1677/3.0=75...(25) * H LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.7-4.5 6650/3.0=83, 1677/3.0=75...(24) H LYS 51 + QD2 LEU 20 OK 20 67 40 75 5.3-6.8 6647/8176=33...(9) H ILE 22 - QD2 LEU 20 poor 16 55 30 - 5.4-6.9 H ILE 22 - HG3 LYS 51 far 0 90 0 - 7.7-12.4 H ILE 22 - HG2 LYS 51 far 0 90 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (3.52, 0.76, 24.64 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.1-3.8 4.0=100 HA LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-4.2 4.0=100 HA LYS 51 - QD2 LEU 20 poor 18 67 40 67 4.7-6.6 1801/8271=18...(13) Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (1.64, 0.76, 24.64 ppm; 3.53 A): 4 out of 15 assignments used, quality = 1.00: * HB2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 20 + QD2 LEU 20 OK 57 57 100 100 2.1-2.1 2.1=100 HG12 ILE 38 + QD2 LEU 20 OK 31 55 60 95 3.6-5.6 1.8/1321=30, 2.1/1329=30...(26) HD2 LYS 21 - QD2 LEU 20 far 0 64 0 - 5.7-7.5 HG LEU 20 - HG3 LYS 51 far 0 93 0 - 6.4-9.9 HD3 LYS 21 - QD2 LEU 20 far 0 64 0 - 6.5-7.9 HB3 LYS 37 - QD2 LEU 20 far 0 33 0 - 6.5-9.3 HB2 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.6-8.4 HD3 LYS 37 - QD2 LEU 20 far 0 42 0 - 6.6-8.3 HG LEU 20 - HG2 LYS 51 far 0 93 0 - 6.7-10.8 HG12 ILE 22 - QD2 LEU 20 far 0 40 0 - 7.1-9.7 HG12 ILE 22 - HG3 LYS 51 far 0 71 0 - 8.7-13.6 HB3 MET 76 - QD2 LEU 20 far 0 64 0 - 9.3-9.8 HG12 ILE 22 - HG2 LYS 51 far 0 71 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 1702 from cnoeabs.peaks (1.32, 0.76, 24.64 ppm; 3.17 A): 6 out of 9 assignments used, quality = 1.00: * HB3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 78 78 100 100 2.3-3.0 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.6-8.3 HD3 LYS 51 - QD2 LEU 20 far 0 43 0 - 7.3-10.0 HD2 LYS 51 - QD2 LEU 20 far 0 45 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1703 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Reference assignment not found: HG2 LYS 51 - HG3 LYS 51 Peak 1704 from cnoeabs.peaks (0.76, 0.76, 24.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 51 + HG3 LYS 51 OK 100 100 - 100 HG2 LYS 51 + HG2 LYS 51 OK 100 100 - 100 QD2 LEU 20 + QD2 LEU 20 OK 67 67 - 100 Peak 1705 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 7 out of 14 assignments used, quality = 1.00: * HD2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 QG2 VAL 78 + QD2 LEU 20 OK 34 43 100 78 2.9-4.0 8858=36, 8857/8233=16...(22) HB3 LYS 51 - QD2 LEU 20 far 0 45 0 - 6.6-8.3 HG2 LYS 37 - QD2 LEU 20 far 0 40 0 - 6.8-9.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.3-10.0 QG2 THR 30 - QD2 LEU 20 far 0 45 0 - 7.6-9.3 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.6-10.2 QG2 VAL 78 - HG3 LYS 51 far 0 76 0 - 8.8-10.7 QG2 VAL 78 - HG2 LYS 51 far 0 76 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.30, 0.76, 24.64 ppm; 3.14 A): 7 out of 14 assignments used, quality = 1.00: * HD3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 51 + HG3 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 LYS 51 + HG2 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 QG2 VAL 78 + QD2 LEU 20 OK 36 45 100 79 2.9-4.0 8858=37, 8857/8233=17...(23) HB3 LYS 51 - QD2 LEU 20 far 0 43 0 - 6.6-8.3 HG2 LYS 37 - QD2 LEU 20 far 0 42 0 - 6.8-9.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.3-10.0 QG2 THR 30 - QD2 LEU 20 far 0 47 0 - 7.6-9.3 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.6-10.2 QG2 VAL 78 - HG3 LYS 51 far 0 78 0 - 8.8-10.7 QG2 VAL 78 - HG2 LYS 51 far 0 78 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-3.8 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-4.2 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.7-11.0 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.0-9.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 1708 from cnoeabs.peaks (2.71, 0.76, 24.64 ppm; 3.76 A): 4 out of 7 assignments used, quality = 1.00: HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 * HE3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-4.2 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-3.8 3.7=100 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 6.7-11.0 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.0-9.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (8.20, 0.76, 24.64 ppm; 5.06 A): 6 out of 11 assignments used, quality = 1.00: * H GLY 52 + HG3 LYS 51 OK 100 100 100 100 2.1-5.1 6667/3.0=91, 6665/5.0=64...(18) H GLY 52 + HG2 LYS 51 OK 100 100 100 100 3.1-5.4 6667/3.0=91, 6665/5.0=64...(18) H LEU 20 + QD2 LEU 20 OK 56 56 100 100 3.8-4.3 4.7=100 H VAL 53 + HG3 LYS 51 OK 47 63 85 88 4.6-6.9 6683/4.0=35, 4.6/6670=28...(13) H VAL 53 + HG2 LYS 51 OK 44 63 80 88 5.2-7.2 6683/4.0=35, 4.6/6669=28...(14) H VAL 53 + QD2 LEU 20 OK 30 35 100 87 4.0-5.7 4.0/8233=40, 4.0/8216=32...(14) H GLY 52 - QD2 LEU 20 poor 17 67 35 71 5.6-7.5 6678/8268=17...(12) HE22 GLN 71 - QD2 LEU 20 poor 10 48 20 - 5.9-8.5 H LEU 20 - HG3 LYS 51 far 9 92 10 - 6.1-10.9 H LEU 20 - HG2 LYS 51 far 0 92 0 - 6.7-11.2 H THR 30 - QD2 LEU 20 far 0 55 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (7.91, 1.30, 29.24 ppm; 5.72 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 51 + HD2 LYS 51 OK 100 100 100 100 3.9-6.0 6650/3.9=93, 1677/3.9=89...(20) H LYS 51 + HD3 LYS 51 OK 100 100 100 100 3.9-6.0 6650/3.9=93, 1677/3.9=89...(20) H ILE 22 - HD3 LYS 51 far 0 90 0 - 9.6-13.2 H ILE 22 - HD2 LYS 51 far 0 90 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1711 from cnoeabs.peaks (3.52, 1.30, 29.24 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.1-5.0 5.3=93, 3.0/1723=45...(36) * HA LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.6-5.4 5.3=93, 3.0/1723=45...(36) Violated in 0 structures by 0.00 A. Peak 1712 from cnoeabs.peaks (1.64, 1.30, 29.24 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.0-4.2 3.9=98, 1672/1.8=29...(26) HB2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.3-4.1 3.9=98, 1672/1.8=29...(26) HG LEU 20 - HD3 LYS 51 far 0 93 0 - 8.4-11.3 HG LEU 20 - HD2 LYS 51 far 0 93 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (1.32, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: HD2 LYS 51 + HD2 LYS 51 OK 78 78 - 100 HD3 LYS 51 + HD3 LYS 51 OK 76 76 - 100 Reference assignment not found: HB3 LYS 51 - HD2 LYS 51 Peak 1714 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.30 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 ILE 22 - HD3 LYS 51 far 0 99 0 - 7.2-11.2 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.3-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 99 0 - 7.5-11.1 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.30 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 ILE 22 - HD3 LYS 51 far 0 100 0 - 7.2-11.2 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.3-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 100 0 - 7.5-11.1 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 Peak 1717 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 Reference assignment not found: HD3 LYS 51 - HD2 LYS 51 Peak 1718 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.32 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1719 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.32 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1720 from cnoeabs.peaks (8.20, 1.30, 29.24 ppm; 6.50 A): 4 out of 6 assignments used, quality = 1.00: * H GLY 52 + HD2 LYS 51 OK 100 100 100 100 3.6-6.2 6667/3.9=98, 6665/6.2=75...(12) H GLY 52 + HD3 LYS 51 OK 100 100 100 100 4.0-6.2 6667/3.9=98, 6665/6.2=75...(12) H VAL 53 + HD2 LYS 51 OK 53 63 95 88 5.6-8.2 6683/5.3=43, 1687/3.9=30...(7) H VAL 53 + HD3 LYS 51 OK 47 63 85 88 5.7-8.2 6683/5.3=43, 1687/3.9=30...(7) H LEU 20 - HD3 LYS 51 far 0 92 0 - 8.5-12.1 H LEU 20 - HD2 LYS 51 far 0 92 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (7.91, 1.30, 29.24 ppm; 5.64 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 51 + HD3 LYS 51 OK 100 100 100 100 3.9-6.0 6650/3.9=92, 1677/3.9=87...(20) H LYS 51 + HD2 LYS 51 OK 100 100 100 100 3.9-6.0 6650/3.9=92, 1677/3.9=87...(20) H ILE 22 - HD3 LYS 51 far 0 90 0 - 9.6-13.2 H ILE 22 - HD2 LYS 51 far 0 90 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1722 from cnoeabs.peaks (3.52, 1.30, 29.24 ppm; 5.22 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.1-5.0 5.3=96, 3.0/1723=45...(36) HA LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.6-5.4 5.3=96, 3.0/1723=45...(36) Violated in 0 structures by 0.00 A. Peak 1723 from cnoeabs.peaks (1.64, 1.30, 29.24 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 51 + HD2 LYS 51 OK 99 100 100 99 2.0-4.2 3.9=89, 1672/1.8=28...(26) * HB2 LYS 51 + HD3 LYS 51 OK 99 100 100 99 2.3-4.1 3.9=89, 1672/1.8=28...(26) HG LEU 20 - HD3 LYS 51 far 0 93 0 - 8.4-11.3 HG LEU 20 - HD2 LYS 51 far 0 93 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (1.32, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: HD2 LYS 51 + HD2 LYS 51 OK 78 78 - 100 HD3 LYS 51 + HD3 LYS 51 OK 76 76 - 100 Reference assignment not found: HB3 LYS 51 - HD3 LYS 51 Peak 1725 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.31 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 ILE 22 - HD3 LYS 51 far 0 99 0 - 7.2-11.2 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.3-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 99 0 - 7.5-11.1 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1726 from cnoeabs.peaks (0.76, 1.30, 29.24 ppm; 3.31 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 ILE 22 - HD3 LYS 51 far 0 100 0 - 7.2-11.2 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.3-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 100 0 - 7.5-11.1 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1727 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 Reference assignment not found: HD2 LYS 51 - HD3 LYS 51 Peak 1728 from cnoeabs.peaks (1.30, 1.30, 29.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 51 + HD3 LYS 51 OK 100 100 - 100 HD2 LYS 51 + HD2 LYS 51 OK 100 100 - 100 Peak 1729 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.33 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (2.71, 1.30, 29.24 ppm; 3.33 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (7.91, 2.71, 41.80 ppm; 5.66 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 51 + HE2 LYS 51 OK 100 100 100 100 3.5-6.4 6650/4.9=79, 1677/4.9=74...(15) H LYS 51 + HE3 LYS 51 OK 100 100 100 100 4.1-6.7 6650/4.9=79, 1677/4.9=74...(15) H ILE 22 - HE2 LYS 51 far 0 90 0 - 8.9-14.1 H ILE 22 - HE3 LYS 51 far 0 90 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (1.64, 2.71, 41.80 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 51 + HE3 LYS 51 OK 100 100 100 100 2.1-4.8 4.9=87, 1723/3.0=40...(25) * HB2 LYS 51 + HE2 LYS 51 OK 100 100 100 100 2.0-5.1 4.9=87, 1723/3.0=40...(25) HG LEU 20 - HE2 LYS 51 far 0 93 0 - 8.2-12.2 HG LEU 20 - HE3 LYS 51 far 0 93 0 - 8.6-12.4 HG12 ILE 22 - HE2 LYS 51 far 0 71 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 1735 from cnoeabs.peaks (1.32, 2.71, 41.80 ppm; 3.03 A): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 51 + HE2 LYS 51 OK 79 100 90 88 2.4-4.9 4.9=24, 1.8/1734=14...(25) HD2 LYS 51 + HE2 LYS 51 OK 78 78 100 100 2.4-3.0 3.0=100 HD2 LYS 51 + HE3 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HE2 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 LYS 51 + HE3 LYS 51 OK 76 76 100 100 2.4-3.0 3.0=100 HB3 LYS 51 + HE3 LYS 51 OK 61 100 70 88 2.1-5.0 4.9=24, 1.8/1734=14...(25) Violated in 0 structures by 0.00 A. Peak 1736 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 10 assignments used, quality = 1.00: * HG2 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-3.8 3.7=67, 3.0/1734=15...(25) HG3 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1734=15...(25) HG2 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1734=15...(25) HG3 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.3-4.2 3.7=67, 3.0/1734=15...(25) QD1 ILE 22 - HE2 LYS 51 far 0 99 0 - 6.1-11.5 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 6.7-11.0 QD1 ILE 22 - HE3 LYS 51 far 0 99 0 - 6.8-11.6 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 7.7-11.7 QG2 ILE 38 - HE3 LYS 51 far 0 100 0 - 9.5-13.3 QG2 ILE 38 - HE2 LYS 51 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 10 assignments used, quality = 1.00: * HG3 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1734=15...(25) HG2 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-3.8 3.7=67, 3.0/1734=15...(25) HG3 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.3-4.2 3.7=67, 3.0/1734=15...(25) HG2 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1734=15...(25) QD1 ILE 22 - HE2 LYS 51 far 0 100 0 - 6.1-11.5 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 6.7-11.0 QD1 ILE 22 - HE3 LYS 51 far 0 100 0 - 6.8-11.6 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 7.7-11.7 QG2 ILE 38 - HE3 LYS 51 far 0 100 0 - 9.5-13.3 QG2 ILE 38 - HE2 LYS 51 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1738 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 6 out of 8 assignments used, quality = 1.00: HD3 LYS 51 + HE2 LYS 51 OK 98 100 100 98 2.2-3.0 3.0=95, 3.0/1736=10...(12) * HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1736=10...(12) HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.0/1736=10...(12) HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1736=10...(12) HB3 LYS 51 + HE2 LYS 51 OK 60 78 90 85 2.4-4.9 4.9=22, 1.8/1734=12...(25) HB3 LYS 51 + HE3 LYS 51 OK 43 78 65 85 2.1-5.0 4.9=22, 1.8/1734=12...(25) QG2 VAL 78 - HE3 LYS 51 far 0 76 0 - 9.2-12.9 QG2 VAL 78 - HE2 LYS 51 far 0 76 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1739 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 6 out of 8 assignments used, quality = 1.00: * HD3 LYS 51 + HE2 LYS 51 OK 98 100 100 98 2.2-3.0 3.0=95, 3.0/1736=10...(12) HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1736=10...(12) HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1736=10...(12) HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.0/1736=10...(12) HB3 LYS 51 + HE2 LYS 51 OK 58 76 90 85 2.4-4.9 4.9=22, 1.8/1734=12...(25) HB3 LYS 51 + HE3 LYS 51 OK 42 76 65 85 2.1-5.0 4.9=22, 1.8/1734=12...(25) QG2 VAL 78 - HE3 LYS 51 far 0 78 0 - 9.2-12.9 QG2 VAL 78 - HE2 LYS 51 far 0 78 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1740 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 Peak 1741 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 Reference assignment not found: HE3 LYS 51 - HE2 LYS 51 Peak 1743 from cnoeabs.peaks (7.91, 2.71, 41.80 ppm; 5.66 A): 2 out of 4 assignments used, quality = 1.00: H LYS 51 + HE2 LYS 51 OK 100 100 100 100 3.5-6.4 6650/4.9=79, 1677/4.9=74...(15) * H LYS 51 + HE3 LYS 51 OK 100 100 100 100 4.1-6.7 6650/4.9=79, 1677/4.9=74...(15) H ILE 22 - HE2 LYS 51 far 0 90 0 - 8.9-14.1 H ILE 22 - HE3 LYS 51 far 0 90 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (1.64, 2.71, 41.80 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 51 + HE3 LYS 51 OK 100 100 100 100 2.1-4.8 4.9=87, 1723/3.0=40...(25) HB2 LYS 51 + HE2 LYS 51 OK 100 100 100 100 2.0-5.1 4.9=87, 1723/3.0=40...(25) HG LEU 20 - HE2 LYS 51 far 0 93 0 - 8.2-12.2 HG LEU 20 - HE3 LYS 51 far 0 93 0 - 8.6-12.4 HG12 ILE 22 - HE2 LYS 51 far 0 71 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 1746 from cnoeabs.peaks (1.32, 2.71, 41.80 ppm; 3.03 A): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 51 + HE2 LYS 51 OK 79 100 90 88 2.4-4.9 4.9=24, 1.8/1745=14...(25) HD2 LYS 51 + HE3 LYS 51 OK 78 78 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HE2 LYS 51 OK 78 78 100 100 2.4-3.0 3.0=100 HD3 LYS 51 + HE3 LYS 51 OK 76 76 100 100 2.4-3.0 3.0=100 HD3 LYS 51 + HE2 LYS 51 OK 76 76 100 100 2.2-3.0 3.0=100 * HB3 LYS 51 + HE3 LYS 51 OK 61 100 70 88 2.1-5.0 4.9=24, 1.8/1745=14...(25) Violated in 0 structures by 0.00 A. Peak 1747 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 10 assignments used, quality = 1.00: HG2 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-3.8 3.7=67, 3.0/1745=15...(25) HG3 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1745=15...(25) * HG2 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1745=15...(25) HG3 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.3-4.2 3.7=67, 3.0/1745=15...(25) QD1 ILE 22 - HE2 LYS 51 far 0 99 0 - 6.1-11.5 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 6.7-11.0 QD1 ILE 22 - HE3 LYS 51 far 0 99 0 - 6.8-11.6 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 7.7-11.7 QG2 ILE 38 - HE3 LYS 51 far 0 100 0 - 9.5-13.3 QG2 ILE 38 - HE2 LYS 51 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1748 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.27 A): 4 out of 10 assignments used, quality = 1.00: HG3 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1745=15...(25) HG2 LYS 51 + HE2 LYS 51 OK 94 100 100 94 2.0-3.8 3.7=67, 3.0/1745=15...(25) HG2 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.0-4.2 3.7=67, 3.0/1745=15...(25) * HG3 LYS 51 + HE3 LYS 51 OK 94 100 100 94 2.3-4.2 3.7=67, 3.0/1745=15...(25) QD1 ILE 22 - HE2 LYS 51 far 0 100 0 - 6.1-11.5 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 6.7-11.0 QD1 ILE 22 - HE3 LYS 51 far 0 100 0 - 6.8-11.6 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 7.7-11.7 QG2 ILE 38 - HE3 LYS 51 far 0 100 0 - 9.5-13.3 QG2 ILE 38 - HE2 LYS 51 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 6 out of 8 assignments used, quality = 1.00: HD3 LYS 51 + HE2 LYS 51 OK 97 100 100 98 2.2-3.0 3.0=95, 3.0/1747=10...(12) HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1747=10...(12) HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1747=10...(12) * HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.0/1747=10...(12) HB3 LYS 51 + HE2 LYS 51 OK 60 78 90 85 2.4-4.9 4.9=22, 1.8/1745=12...(25) HB3 LYS 51 + HE3 LYS 51 OK 43 78 65 85 2.1-5.0 4.9=22, 1.8/1745=12...(25) QG2 VAL 78 - HE3 LYS 51 far 0 76 0 - 9.2-12.9 QG2 VAL 78 - HE2 LYS 51 far 0 76 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1750 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 6 out of 8 assignments used, quality = 1.00: HD3 LYS 51 + HE2 LYS 51 OK 98 100 100 98 2.2-3.0 3.0=95, 3.0/1747=10...(12) HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1747=10...(12) * HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.0/1747=10...(12) HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.0/1747=10...(12) HB3 LYS 51 + HE2 LYS 51 OK 58 76 90 85 2.4-4.9 4.9=22, 1.8/1745=12...(25) HB3 LYS 51 + HE3 LYS 51 OK 42 76 65 85 2.1-5.0 4.9=22, 1.8/1745=12...(25) QG2 VAL 78 - HE3 LYS 51 far 0 78 0 - 9.2-12.9 QG2 VAL 78 - HE2 LYS 51 far 0 78 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1751 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 Reference assignment not found: HE2 LYS 51 - HE3 LYS 51 Peak 1752 from cnoeabs.peaks (2.71, 2.71, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 51 + HE3 LYS 51 OK 100 100 - 100 HE2 LYS 51 + HE2 LYS 51 OK 100 100 - 100 Peak 1754 from cnoeabs.peaks (8.20, 3.87, 46.61 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 52 + HA2 GLY 52 OK 100 100 100 100 2.3-2.9 3.0=100 H VAL 53 + HA2 GLY 52 OK 63 63 100 100 2.9-3.5 3.6=100 H LYS 84 - HA2 GLY 52 far 0 100 0 - 8.9-14.3 H LEU 20 - HA2 GLY 52 far 0 92 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1755 from cnoeabs.peaks (3.87, 3.87, 46.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 52 + HA2 GLY 52 OK 100 100 - 100 Peak 1756 from cnoeabs.peaks (3.81, 3.87, 46.61 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 52 + HA2 GLY 52 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 55 - HA2 GLY 52 far 0 97 0 - 5.2-6.8 HB3 SER 86 - HA2 GLY 52 far 0 92 0 - 8.8-22.8 HB2 SER 86 - HA2 GLY 52 far 0 93 0 - 8.8-22.7 Violated in 0 structures by 0.00 A. Peak 1757 from cnoeabs.peaks (8.17, 3.87, 46.61 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + HA2 GLY 52 OK 100 100 100 100 2.9-3.5 3.6=100 H GLY 52 + HA2 GLY 52 OK 63 63 100 100 2.3-2.9 3.0=100 H LYS 84 - HA2 GLY 52 far 0 63 0 - 8.9-14.3 H HIS 23 - HA2 GLY 52 far 0 57 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1758 from cnoeabs.peaks (7.94, 3.87, 46.61 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + HA2 GLY 52 OK 100 100 100 100 3.3-4.6 1764/1.8=78...(10) Violated in 0 structures by 0.00 A. Peak 1759 from cnoeabs.peaks (4.20, 3.87, 46.61 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.99: * HB THR 55 + HA2 GLY 52 OK 99 100 100 99 2.4-4.1 1765/1.8=79, 1819=50...(13) HA ALA 77 - HA2 GLY 52 far 0 98 0 - 7.7-9.4 HA SER 86 - HA2 GLY 52 far 0 92 0 - 8.0-22.4 Violated in 0 structures by 0.00 A. Peak 1760 from cnoeabs.peaks (8.20, 3.81, 46.61 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 52 + HA3 GLY 52 OK 100 100 100 100 2.3-2.9 3.0=100 H VAL 53 + HA3 GLY 52 OK 63 63 100 100 2.8-3.5 3.6=100 H LYS 84 - HA3 GLY 52 far 0 100 0 - 8.5-15.1 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (3.87, 3.81, 46.61 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 52 + HA3 GLY 52 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 56 - HA3 GLY 52 far 0 99 0 - 6.0-7.7 HA LEU 20 - HA3 GLY 52 far 0 90 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1762 from cnoeabs.peaks (3.81, 3.81, 46.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 52 + HA3 GLY 52 OK 100 100 - 100 Peak 1763 from cnoeabs.peaks (8.17, 3.81, 46.61 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + HA3 GLY 52 OK 100 100 100 100 2.8-3.5 3.6=100 H GLY 52 + HA3 GLY 52 OK 63 63 100 100 2.3-2.9 3.0=100 H LYS 84 - HA3 GLY 52 far 0 63 0 - 8.5-15.1 H HIS 23 - HA3 GLY 52 far 0 57 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (7.94, 3.81, 46.61 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + HA3 GLY 52 OK 100 100 100 100 3.2-5.0 1758/1.8=83...(10) Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (4.20, 3.81, 46.61 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 55 + HA3 GLY 52 OK 98 100 100 98 2.4-4.6 1759/1.8=74, 1820=49...(9) HA SER 86 - HA3 GLY 52 far 0 92 0 - 6.5-22.4 HA ALA 77 - HA3 GLY 52 far 0 98 0 - 7.4-9.1 Violated in 9 structures by 0.11 A. Peak 1766 from cnoeabs.peaks (8.17, 3.57, 66.65 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 53 + HA VAL 53 OK 100 100 100 100 2.8-2.8 3.0=100 H GLY 52 + HA VAL 53 OK 54 63 100 86 5.1-5.4 3.0/8199=35...(12) H LYS 84 - HA VAL 53 far 0 63 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (3.57, 3.57, 66.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 Peak 1768 from cnoeabs.peaks (2.47, 3.57, 66.65 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 3.0-3.0 3.0=100 HG CYS 54 - HA VAL 53 far 3 65 5 - 5.3-8.3 HG2 MET 82 - HA VAL 53 far 0 92 0 - 6.1-8.0 HB2 GLU 49 - HA VAL 53 far 0 95 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 1769 from cnoeabs.peaks (1.16, 3.57, 66.65 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-2.4 3.2=98, 6689/3.0=50...(22) QG2 THR 55 - HA VAL 53 far 0 99 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 1770 from cnoeabs.peaks (1.09, 3.57, 66.65 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.4-2.5 3.2=100 QG2 VAL 50 - HA VAL 53 far 0 71 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 1771 from cnoeabs.peaks (7.42, 3.57, 66.65 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + HA VAL 53 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (8.43, 3.57, 66.65 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HA VAL 53 OK 100 100 100 100 3.3-3.9 6727=100, 6736/1774=64...(16) Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (1.92, 3.57, 66.65 ppm; 3.97 A): 3 out of 8 assignments used, quality = 1.00: * HB2 GLU 56 + HA VAL 53 OK 100 100 100 100 3.7-5.0 1.8/1774=67, 1841=54...(16) HB VAL 81 + HA VAL 53 OK 95 96 100 100 3.4-4.6 2.1/8903=80, 8902/3.2=51...(18) QE MET 42 + HA VAL 53 OK 80 96 85 98 4.5-6.3 8019/1769=64, 8007=50...(15) HB3 LYS 80 - HA VAL 53 far 0 76 0 - 5.5-6.8 QE MET 59 - HA VAL 53 far 0 92 0 - 6.5-9.9 QE MET 82 - HA VAL 53 far 0 100 0 - 7.3-9.0 HB2 MET 59 - HA VAL 53 far 0 85 0 - 8.4-9.9 HB VAL 69 - HA VAL 53 far 0 81 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.84, 3.57, 66.65 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HA VAL 53 OK 100 100 100 100 2.3-5.2 1849=70, 1.8/1841=62...(18) Violated in 1 structures by 0.05 A. Peak 1775 from cnoeabs.peaks (3.43, 2.47, 31.35 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 78 + HB VAL 53 OK 98 99 100 100 4.6-5.4 8834/2.1=45, 8224/2.1=36...(24) * HA VAL 50 + HB VAL 53 OK 98 100 100 98 2.2-3.3 6681/6688=44...(22) Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (8.17, 2.47, 31.35 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 53 + HB VAL 53 OK 100 100 100 100 2.4-2.7 6688=100, 6689/2.1=64...(20) HE22 GLN 71 + HG3 GLN 71 OK 81 91 100 89 2.1-3.9 3.5=80, 8709/8701=19...(8) H GLY 52 - HB VAL 53 far 9 63 15 - 4.7-5.1 H HIS 23 - HB VAL 53 far 0 57 0 - 7.7-9.2 H SER 24 - HB VAL 53 far 0 100 0 - 8.3-9.9 H THR 30 - HG3 GLN 71 far 0 87 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1777 from cnoeabs.peaks (3.57, 2.47, 31.35 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1778 from cnoeabs.peaks (2.47, 2.47, 31.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 94 94 - 100 Peak 1779 from cnoeabs.peaks (1.16, 2.47, 31.35 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 55 - HB VAL 53 far 0 99 0 - 7.3-7.9 HG3 ARG 16 - HB VAL 53 far 0 68 0 - 7.8-11.2 HB2 LEU 17 - HB VAL 53 far 0 98 0 - 9.5-11.1 QG2 VAL 53 - HG3 GLN 71 far 0 94 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1780 from cnoeabs.peaks (1.09, 2.47, 31.35 ppm; 3.28 A): 3 out of 5 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 50 + HB VAL 53 OK 46 71 75 87 4.3-5.1 1786/2.1=27, 3.2/1775=19...(19) HG12 ILE 33 + HG3 GLN 71 OK 20 73 30 92 4.1-7.5 8681/3.9=26, ~7729=20...(20) QG1 VAL 53 - HG3 GLN 71 far 0 94 0 - 7.4-9.6 HG13 ILE 19 - HB VAL 53 far 0 95 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1781 from cnoeabs.peaks (7.42, 2.47, 31.35 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 54 + HB VAL 53 OK 100 100 100 100 2.3-2.8 4.5=85, 6703/2.1=75...(19) H ALA 45 - HB VAL 53 far 0 90 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (8.17, 1.16, 24.25 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.4 6689=100, 6688/2.1=80...(22) H GLY 52 + QG2 VAL 53 OK 58 63 100 92 3.8-4.3 4.6/6689=38...(18) H LYS 84 - QG2 VAL 53 far 0 63 0 - 6.9-9.4 H HIS 23 - QG2 VAL 53 far 0 57 0 - 8.1-9.4 HE22 GLN 71 - QG2 VAL 53 far 0 99 0 - 8.8-11.4 H SER 24 - QG2 VAL 53 far 0 100 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (3.57, 1.16, 24.25 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.2-2.4 3.2=100 HA GLU 13 - QG2 VAL 53 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (2.47, 1.16, 24.25 ppm; 3.24 A): 3 out of 5 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 MET 82 + QG2 VAL 53 OK 61 92 90 74 3.2-4.9 8850/8217=24...(12) HB2 GLU 49 + QG2 VAL 53 OK 60 95 90 70 3.2-5.1 3.0/8123=27...(12) HG CYS 54 - QG2 VAL 53 far 7 65 10 - 4.4-7.9 HG3 GLN 71 - QG2 VAL 53 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1785 from cnoeabs.peaks (1.16, 1.16, 24.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 Peak 1786 from cnoeabs.peaks (1.09, 1.16, 24.25 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 50 + QG2 VAL 53 OK 63 71 100 89 3.4-4.3 8157/8019=28...(21) HG13 ILE 19 - QG2 VAL 53 far 0 95 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1787 from cnoeabs.peaks (7.42, 1.16, 24.25 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 54 + QG2 VAL 53 OK 100 100 100 100 3.7-3.9 4.3=100 H ALA 45 - QG2 VAL 53 far 0 90 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (8.17, 1.09, 21.31 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 100 100 3.7-3.8 4.0=100 H GLY 52 - QG1 VAL 53 far 0 63 0 - 5.8-6.0 HE22 GLN 71 - QG1 VAL 53 far 0 99 0 - 7.1-9.3 H HIS 23 - QG1 VAL 53 far 0 57 0 - 7.1-9.1 H SER 24 - QG1 VAL 53 far 0 100 0 - 7.3-9.3 H LYS 84 - QG1 VAL 53 far 0 63 0 - 8.1-11.0 H THR 30 - QG1 VAL 53 far 0 96 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1789 from cnoeabs.peaks (3.57, 1.09, 21.31 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.4-2.5 3.2=100 HA GLU 13 - QG1 VAL 53 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (2.47, 1.09, 21.31 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG CYS 54 - QG1 VAL 53 far 10 65 15 - 3.5-7.0 HG2 MET 82 - QG1 VAL 53 far 5 92 5 - 4.5-6.5 HB2 GLU 49 - QG1 VAL 53 far 0 95 0 - 5.6-7.7 HG3 GLN 71 - QG1 VAL 53 far 0 100 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (1.16, 1.09, 21.31 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 55 - QG1 VAL 53 far 0 99 0 - 6.5-7.0 HG3 ARG 16 - QG1 VAL 53 far 0 68 0 - 7.1-9.9 HB2 LEU 17 - QG1 VAL 53 far 0 98 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1792 from cnoeabs.peaks (1.09, 1.09, 21.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 Peak 1793 from cnoeabs.peaks (7.42, 1.09, 21.31 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 54 + QG1 VAL 53 OK 100 100 100 100 3.0-3.6 4.3=100 H ALA 45 - QG1 VAL 53 far 0 90 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (7.42, 3.96, 63.83 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + HA CYS 54 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1795 from cnoeabs.peaks (3.96, 3.96, 63.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 54 + HA CYS 54 OK 100 100 - 100 Peak 1796 from cnoeabs.peaks (2.91, 3.96, 63.83 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 CYS 54 + HA CYS 54 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 73 - HA CYS 54 far 0 89 0 - 6.9-8.4 HE2 LYS 80 - HA CYS 54 far 0 100 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (3.35, 3.96, 63.83 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 54 + HA CYS 54 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (7.94, 3.96, 63.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + HA CYS 54 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 22 - HA CYS 54 far 0 78 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1799 from cnoeabs.peaks (8.36, 3.96, 63.83 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + HA CYS 54 OK 100 100 100 100 3.5-3.9 6743=94, 2.9/1800=83...(13) H VAL 81 - HA CYS 54 far 0 83 0 - 8.8-10.0 H LEU 29 - HA CYS 54 far 0 92 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (0.43, 3.96, 63.83 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 57 + HA CYS 54 OK 99 100 100 99 2.4-3.2 1878=76, 7582/7556=53...(12) Violated in 0 structures by 0.00 A. Peak 1801 from cnoeabs.peaks (3.52, 2.91, 26.64 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HB2 CYS 54 OK 100 100 100 100 3.9-5.8 1663/1.8=93, 6695/3.9=63...(9) Violated in 14 structures by 0.35 A. Peak 1802 from cnoeabs.peaks (7.42, 2.91, 26.64 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + HB2 CYS 54 OK 100 100 100 100 2.4-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1803 from cnoeabs.peaks (3.96, 2.91, 26.64 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 54 + HB2 CYS 54 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 17 - HB2 CYS 54 far 0 99 0 - 7.5-11.2 HA GLU 49 - HB2 CYS 54 far 0 100 0 - 9.0-11.2 HA ARG 16 - HB2 CYS 54 far 0 73 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (2.91, 2.91, 26.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 54 + HB2 CYS 54 OK 100 100 - 100 Peak 1805 from cnoeabs.peaks (3.35, 2.91, 26.64 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 54 + HB2 CYS 54 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1806 from cnoeabs.peaks (7.94, 2.91, 26.64 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + HB2 CYS 54 OK 100 100 100 100 2.3-4.1 4.3=100 H ILE 22 - HB2 CYS 54 far 0 78 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 1807 from cnoeabs.peaks (3.52, 3.35, 26.64 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HB3 CYS 54 OK 100 100 100 100 3.4-4.4 1663=100, 1801/1.8=68...(9) Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (7.42, 3.35, 26.64 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 54 + HB3 CYS 54 OK 100 100 100 100 2.1-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (3.96, 3.35, 26.64 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 54 + HB3 CYS 54 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 17 - HB3 CYS 54 far 0 99 0 - 7.9-11.0 HA GLU 49 - HB3 CYS 54 far 0 100 0 - 8.6-9.7 HA ARG 16 - HB3 CYS 54 far 0 73 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1810 from cnoeabs.peaks (2.91, 3.35, 26.64 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 54 + HB3 CYS 54 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 73 - HB3 CYS 54 far 0 89 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1811 from cnoeabs.peaks (3.35, 3.35, 26.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 54 + HB3 CYS 54 OK 100 100 - 100 Peak 1812 from cnoeabs.peaks (7.94, 3.35, 26.64 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H THR 55 + HB3 CYS 54 OK 100 100 100 100 2.3-4.0 6718=100, 6717/1.8=77...(10) H ILE 22 - HB3 CYS 54 far 0 78 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (7.94, 3.82, 65.52 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + HA THR 55 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1814 from cnoeabs.peaks (3.82, 3.82, 65.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 55 + HA THR 55 OK 100 100 - 100 Peak 1815 from cnoeabs.peaks (4.20, 3.82, 65.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 55 + HA THR 55 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 77 - HA THR 55 far 0 98 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (1.15, 3.82, 65.52 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 55 + HA THR 55 OK 100 100 100 100 2.2-2.5 3.2=99, 1830/3.6=32...(9) QG2 VAL 53 - HA THR 55 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (8.43, 3.82, 65.52 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HA THR 55 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (7.36, 3.82, 65.52 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 58 + HA THR 55 OK 98 100 100 98 3.6-3.9 6759/3.6=61...(7) Violated in 0 structures by 0.00 A. Peak 1819 from cnoeabs.peaks (3.87, 4.20, 68.53 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 52 + HB THR 55 OK 98 100 100 98 2.4-4.1 1759=70, 1.8/1765=64...(13) HA GLU 56 + HB THR 55 OK 97 99 100 97 4.0-4.4 3.0/1825=62, 8305=36...(14) HA LEU 20 - HB THR 55 far 0 90 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (3.81, 4.20, 68.53 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: HA THR 55 + HB THR 55 OK 97 97 100 100 3.0-3.0 3.0=100 * HA3 GLY 52 + HB THR 55 OK 92 100 100 92 2.4-4.6 1765=55, 1.8/1759=49...(9) Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (7.94, 4.20, 68.53 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + HB THR 55 OK 100 100 100 100 2.4-2.7 6720=100, 6722/1825=46...(8) Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (3.82, 4.20, 68.53 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 55 + HB THR 55 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 52 + HB THR 55 OK 89 97 100 92 2.4-4.6 1765=53, 1.8/1759=49...(9) HA3 GLY 58 - HB THR 55 far 0 81 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 1823 from cnoeabs.peaks (4.20, 4.20, 68.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 55 + HB THR 55 OK 100 100 - 100 Peak 1824 from cnoeabs.peaks (1.15, 4.20, 68.53 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 55 + HB THR 55 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HB THR 55 far 0 99 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 1825 from cnoeabs.peaks (8.43, 4.20, 68.53 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HB THR 55 OK 100 100 100 100 2.3-2.9 6732=91, 1830/2.1=56...(12) Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (7.94, 1.15, 21.66 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H THR 55 + QG2 THR 55 OK 100 100 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (3.82, 1.15, 21.66 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.97: * HA THR 55 + QG2 THR 55 OK 97 100 100 97 2.2-2.5 1816=90, 3.6/1830=29...(9) HA3 GLY 52 - QG2 THR 55 poor 20 97 25 82 3.8-5.7 1765/2.1=36, ~1759=25...(9) HA3 GLY 58 - QG2 THR 55 far 0 81 0 - 4.7-6.6 Violated in 0 structures by 0.00 A. Peak 1828 from cnoeabs.peaks (4.20, 1.15, 21.66 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 55 + QG2 THR 55 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 77 - QG2 THR 55 far 0 98 0 - 7.1-8.0 HA SER 86 - QG2 THR 55 far 0 92 0 - 9.0-20.7 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (1.15, 1.15, 21.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 55 + QG2 THR 55 OK 100 100 - 100 Peak 1830 from cnoeabs.peaks (8.43, 1.15, 21.66 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + QG2 THR 55 OK 100 100 100 100 3.0-3.7 4.0=100 H ARG 63 - QG2 THR 55 far 0 100 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (8.43, 3.88, 58.32 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 63 - HA GLU 56 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1832 from cnoeabs.peaks (3.88, 3.88, 58.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 HA GLU 40 + HA GLU 40 OK 66 66 - 100 Peak 1833 from cnoeabs.peaks (1.92, 3.88, 58.32 ppm; 3.26 A): 3 out of 11 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 59 + HA GLU 56 OK 83 85 100 98 2.9-4.1 1.8/1840=66, 3.8/6770=39...(13) QE MET 59 + HA GLU 56 OK 30 92 35 94 1.9-5.3 1942/1906=35...(15) HB2 PRO 43 - HA GLU 40 far 6 64 10 - 4.6-6.8 QE MET 42 - HA GLU 40 far 0 62 0 - 5.2-7.2 HB3 LYS 80 - HA GLU 56 far 0 76 0 - 6.1-7.4 QE MET 82 - HA GLU 40 far 0 70 0 - 7.4-9.3 HB3 ARG 36 - HA GLU 40 far 0 69 0 - 7.5-8.8 HB VAL 81 - HA GLU 56 far 0 96 0 - 7.9-9.2 HG3 PRO 11 - HA GLU 40 far 0 38 0 - 8.6-16.6 QE MET 42 - HA GLU 56 far 0 96 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (1.84, 3.88, 58.32 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 36 - HA GLU 40 far 0 67 0 - 7.2-9.6 HG2 ARG 63 - HA GLU 56 far 0 83 0 - 7.8-10.4 HB3 GLU 64 - HA GLU 56 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (2.25, 3.88, 58.32 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.3-3.7 3.9=82, 6737/3.0=55...(13) HB3 MET 42 - HA GLU 40 poor 12 47 25 - 4.8-6.7 HB2 ARG 16 - HA GLU 40 far 0 35 0 - 5.8-8.6 HB VAL 78 - HA GLU 40 far 0 44 0 - 8.5-9.9 HB2 PRO 11 - HA GLU 40 far 0 68 0 - 9.5-15.0 Violated in 3 structures by 0.01 A. Peak 1836 from cnoeabs.peaks (2.04, 3.88, 58.32 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.99: * HG3 GLU 56 + HA GLU 56 OK 97 100 100 97 2.6-3.7 1.8/1835=55, 3.9=52...(13) HB3 GLU 40 + HA GLU 40 OK 70 70 100 100 2.4-3.0 2.9=100 HG LEU 41 - HA GLU 40 far 0 70 0 - 5.2-6.1 HG2 PRO 43 - HA GLU 40 far 0 47 0 - 5.9-8.2 HB2 LYS 80 - HA GLU 56 far 0 99 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (8.36, 3.88, 58.32 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + HA GLU 56 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 40 + HA GLU 40 OK 33 33 100 100 2.8-2.9 3.0=100 H VAL 81 - HA GLU 56 far 0 83 0 - 7.5-8.3 H MET 82 - HA GLU 56 far 0 76 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1838 from cnoeabs.peaks (7.61, 3.88, 58.32 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * H MET 59 + HA GLU 56 OK 100 100 100 100 3.0-3.6 6770=100, 6778/1840=66...(14) HD22 ASN 12 - HA GLU 40 far 0 70 0 - 7.3-14.9 HE22 GLN 83 - HA GLU 56 far 0 97 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 1839 from cnoeabs.peaks (1.90, 3.88, 58.32 ppm; 3.37 A): 2 out of 9 assignments used, quality = 1.00: * HB2 MET 59 + HA GLU 56 OK 99 100 100 99 2.9-4.1 1.8/1840=70, 1906=48...(13) HB2 GLU 56 + HA GLU 56 OK 85 85 100 100 2.4-3.0 3.0=100 HB2 PRO 43 - HA GLU 40 far 10 66 15 - 4.6-6.8 QE MET 42 - HA GLU 40 far 0 67 0 - 5.2-7.2 QE MET 82 - HA GLU 40 far 0 49 0 - 7.4-9.3 HB3 ARG 36 - HA GLU 40 far 0 46 0 - 7.5-8.8 QE MET 42 - HA GLU 56 far 0 99 0 - 8.9-10.8 HB3 PRO 11 - HA GLU 40 far 0 64 0 - 9.6-14.7 HB3 LYS 84 - HA GLU 56 far 0 63 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 1840 from cnoeabs.peaks (2.14, 3.88, 58.32 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.99: * HB3 MET 59 + HA GLU 56 OK 99 100 100 99 2.4-4.8 1915=62, 6778/6770=51...(12) HG2 ARG 16 - HA GLU 40 far 0 69 0 - 5.2-7.2 HB2 LEU 41 - HA GLU 40 far 0 35 0 - 5.4-6.0 HB3 LEU 17 - HA GLU 40 far 0 38 0 - 7.0-8.6 HB3 MET 82 - HA GLU 40 far 0 54 0 - 9.3-11.2 HB3 GLU 75 - HA GLU 40 far 0 36 0 - 9.9-13.0 Violated in 2 structures by 0.13 A. Peak 1841 from cnoeabs.peaks (3.57, 1.92, 28.49 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + HB2 GLU 56 OK 100 100 100 100 3.7-5.0 1774/1.8=92, 6727/3.9=66...(16) HA GLU 13 - HB3 ARG 36 far 0 91 0 - 8.8-14.1 Violated in 2 structures by 0.01 A. Peak 1842 from cnoeabs.peaks (8.43, 1.92, 28.49 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.7-3.6 3.9=100 H ARG 63 - HB2 GLU 56 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (3.88, 1.92, 28.49 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 52 - HB2 GLU 56 far 0 99 0 - 6.1-7.8 HA GLU 14 - HB3 ARG 36 far 0 82 0 - 6.9-10.3 HA GLU 40 - HB3 ARG 36 far 0 87 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (1.92, 1.92, 28.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 HB3 ARG 36 + HB3 ARG 36 OK 90 90 - 100 Peak 1845 from cnoeabs.peaks (1.84, 1.92, 28.49 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 36 + HB3 ARG 36 OK 89 89 100 100 1.8-1.8 1.8=100 HG2 ARG 63 - HB2 GLU 56 far 0 83 0 - 8.7-10.7 HB3 GLU 64 - HB2 GLU 56 far 0 87 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (2.25, 1.92, 28.49 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 78 - HB2 GLU 56 far 0 73 0 - 7.8-9.1 HG2 GLN 71 - HB3 ARG 36 far 0 70 0 - 8.8-10.6 HB2 ARG 16 - HB3 ARG 36 far 0 49 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 1847 from cnoeabs.peaks (2.04, 1.92, 28.49 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 80 - HB2 GLU 56 far 5 99 5 - 4.4-5.9 HB3 GLU 40 - HB3 ARG 36 far 0 91 0 - 5.7-8.4 HG LEU 41 - HB3 ARG 36 far 0 91 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (8.36, 1.92, 28.49 ppm; 4.67 A): 3 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB2 GLU 56 OK 100 100 100 100 2.7-3.7 4.4=100 H VAL 81 + HB2 GLU 56 OK 77 83 100 93 5.2-5.8 4.0/8323=55, 1856/1.8=34...(12) H GLU 40 + HB3 ARG 36 OK 22 47 60 77 5.6-6.5 6519/3.0=39, 7958/3.0=19...(10) H MET 82 - HB2 GLU 56 far 0 76 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (3.57, 1.84, 28.49 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 53 + HB3 GLU 56 OK 100 100 100 100 2.3-5.2 1774=100, 1841/1.8=78...(18) HA GLU 13 - HB2 ARG 36 far 0 89 0 - 7.8-13.2 Violated in 1 structures by 0.02 A. Peak 1850 from cnoeabs.peaks (8.43, 1.84, 28.49 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.2-3.6 3.9=100 H ARG 63 - HB3 GLU 56 far 0 100 0 - 9.6-11.3 H ASP 85 - HB3 GLU 56 far 0 68 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (3.88, 1.84, 28.49 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 52 + HB3 GLU 56 OK 42 99 50 84 4.7-7.3 8199/1774=31...(10) HA GLU 14 - HB2 ARG 36 far 4 81 5 - 5.3-9.2 HA GLU 40 - HB2 ARG 36 far 0 85 0 - 7.2-9.6 HA LEU 20 - HB3 GLU 56 far 0 97 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (1.92, 1.84, 28.49 ppm; 2.79 A): 2 out of 11 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 36 + HB2 ARG 36 OK 89 89 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLU 56 far 9 92 10 - 2.2-7.8 HB3 LYS 80 - HB3 GLU 56 far 0 76 0 - 4.4-6.0 HB2 MET 59 - HB3 GLU 56 far 0 85 0 - 4.9-6.9 HB VAL 81 - HB3 GLU 56 far 0 96 0 - 5.1-7.6 QE MET 42 - HB3 GLU 56 far 0 96 0 - 6.4-9.1 QE MET 82 - HB3 GLU 56 far 0 100 0 - 8.4-11.4 QE MET 42 - HB2 ARG 36 far 0 82 0 - 8.6-10.9 HB ILE 33 - HB2 ARG 36 far 0 70 0 - 9.1-11.7 HB VAL 69 - HB3 GLU 56 far 0 81 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (1.84, 1.84, 28.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 HB2 ARG 36 + HB2 ARG 36 OK 87 87 - 100 Peak 1854 from cnoeabs.peaks (2.25, 1.84, 28.49 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 78 - HB3 GLU 56 far 0 73 0 - 7.5-9.2 HG2 GLN 71 - HB2 ARG 36 far 0 68 0 - 9.4-11.9 HG3 GLU 49 - HB3 GLU 56 far 0 89 0 - 9.6-13.6 HB2 ARG 16 - HB2 ARG 36 far 0 48 0 - 9.6-12.7 HB3 MET 42 - HB3 GLU 56 far 0 78 0 - 9.8-13.7 HB2 PRO 11 - HB2 ARG 36 far 0 88 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 1855 from cnoeabs.peaks (2.04, 1.84, 28.49 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LYS 80 - HB3 GLU 56 far 0 99 0 - 4.9-7.0 HB3 GLU 40 - HB2 ARG 36 far 0 89 0 - 5.1-9.2 HG LEU 41 - HB2 ARG 36 far 0 90 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (8.36, 1.84, 28.49 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB3 GLU 56 OK 100 100 100 100 2.3-3.9 4.4=100 H VAL 81 + HB3 GLU 56 OK 72 83 95 92 5.0-6.2 4.0/8322=30, 1848/1.8=29...(9) H GLU 40 - HB2 ARG 36 poor 9 46 20 - 5.6-7.3 H MET 82 - HB3 GLU 56 far 0 76 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (8.43, 2.25, 34.79 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.1-3.7 6737=100, 6738/1.8=72...(17) H ASP 85 - HG2 GLU 56 far 0 68 0 - 9.8-16.6 H ASP 85 - HB3 MET 42 far 0 46 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1858 from cnoeabs.peaks (3.88, 2.25, 34.79 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.3-3.7 3.9=100 HA2 GLY 52 + HG2 GLU 56 OK 82 99 90 91 4.1-5.9 1759/8288=35...(11) HA GLU 40 - HB3 MET 42 poor 13 73 35 49 4.8-6.7 7999/3.8=46, 4.5/8041=5 HB2 SER 46 - HB3 MET 42 far 0 46 0 - 7.5-10.0 HA LEU 20 - HB3 MET 42 far 0 72 0 - 8.8-10.9 HA GLU 14 - HB3 MET 42 far 0 69 0 - 9.4-13.1 HA2 GLY 52 - HB3 MET 42 far 0 76 0 - 9.5-12.6 HA LEU 20 - HG2 GLU 56 far 0 97 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (1.92, 2.25, 34.79 ppm; 3.26 A): 3 out of 13 assignments used, quality = 1.00: * HB2 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 42 + HB3 MET 42 OK 66 70 100 94 2.2-3.9 4.3=45, 1467/1.8=34...(18) QE MET 82 + HB3 MET 42 OK 44 77 65 87 3.0-6.2 8923/3.0=38, 1443/1.8=17...(16) QE MET 59 - HG2 GLU 56 poor 12 92 25 53 3.9-7.6 8377/1835=22...(8) HB3 LYS 80 - HG2 GLU 56 far 11 76 15 - 4.1-5.8 HB VAL 81 - HG2 GLU 56 far 5 96 5 - 4.7-7.2 HB2 MET 59 - HG2 GLU 56 far 0 85 0 - 5.1-7.5 HB VAL 81 - HB3 MET 42 far 0 70 0 - 5.1-8.6 HG3 PRO 11 - HB3 MET 42 far 0 44 0 - 6.1-17.1 HB2 PRO 43 - HB3 MET 42 far 0 71 0 - 6.6-7.3 QE MET 42 - HG2 GLU 56 far 0 96 0 - 6.8-9.5 QE MET 82 - HG2 GLU 56 far 0 100 0 - 8.7-11.2 HB3 LYS 80 - HB3 MET 42 far 0 52 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (1.84, 2.25, 34.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 56 - HB3 MET 42 far 0 78 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (2.25, 2.25, 34.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 HB3 MET 42 + HB3 MET 42 OK 54 54 - 100 Peak 1862 from cnoeabs.peaks (2.04, 2.25, 34.79 ppm; 2.69 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 80 - HG2 GLU 56 far 0 99 0 - 4.8-7.2 HG2 PRO 43 - HB3 MET 42 far 0 54 0 - 6.0-7.0 HG LEU 41 - HB3 MET 42 far 0 78 0 - 6.0-8.2 HB3 GLU 40 - HB3 MET 42 far 0 77 0 - 6.9-8.9 HG3 GLU 56 - HB3 MET 42 far 0 78 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (8.36, 2.25, 34.79 ppm; 5.05 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 57 + HG2 GLU 56 OK 100 100 100 100 3.9-4.9 6750=100, 6748/3.0=87...(17) H VAL 81 + HG2 GLU 56 OK 82 83 100 99 4.3-6.2 4.0/9009=77...(11) H MET 82 - HB3 MET 42 poor 18 52 35 - 5.3-8.7 H GLU 40 - HB3 MET 42 poor 13 38 35 - 5.3-7.7 H MET 82 - HG2 GLU 56 far 4 76 5 - 6.4-8.7 H VAL 81 - HB3 MET 42 far 0 57 0 - 6.8-10.3 Violated in 0 structures by 0.00 A. Peak 1864 from cnoeabs.peaks (8.43, 2.04, 34.79 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-4.1 6738=100, 6737/1.8=93...(13) H ASP 85 - HG3 GLU 56 far 0 68 0 - 9.0-16.7 Violated in 0 structures by 0.00 A. Peak 1865 from cnoeabs.peaks (3.88, 2.04, 34.79 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.6-3.7 3.9=100 HA2 GLY 52 + HG3 GLU 56 OK 56 99 65 87 3.6-6.7 1858/1.8=34...(8) Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (1.92, 2.04, 34.79 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 + HG3 GLU 56 OK 54 76 85 84 3.2-5.8 3.5/8326=26, 2649=23...(16) QE MET 59 - HG3 GLU 56 poor 13 92 30 46 3.6-8.0 8377/3.9=25, ~1938=7...(7) HB VAL 81 - HG3 GLU 56 far 0 96 0 - 5.0-6.1 HB2 MET 59 - HG3 GLU 56 far 0 85 0 - 5.8-7.1 QE MET 42 - HG3 GLU 56 far 0 96 0 - 7.2-9.7 QE MET 82 - HG3 GLU 56 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (1.84, 2.04, 34.79 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (2.25, 2.04, 34.79 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 78 - HG3 GLU 56 far 0 73 0 - 8.0-10.1 HG3 GLU 49 - HG3 GLU 56 far 0 89 0 - 8.5-12.3 HB3 MET 42 - HG3 GLU 56 far 0 78 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (2.04, 2.04, 34.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 1870 from cnoeabs.peaks (8.36, 2.04, 34.79 ppm; 5.89 A): 3 out of 3 assignments used, quality = 1.00: * H ALA 57 + HG3 GLU 56 OK 100 100 100 100 4.2-5.0 6751=100, 6748/3.0=98...(13) H VAL 81 + HG3 GLU 56 OK 82 83 100 100 4.2-6.0 4.0/9012=69, 4.0/8320=53...(13) H MET 82 + HG3 GLU 56 OK 59 76 85 91 6.5-8.2 4.1/9012=68, 4.1/8320=52...(5) Violated in 0 structures by 0.00 A. Peak 1871 from cnoeabs.peaks (8.36, 3.76, 55.21 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 57 + HA ALA 57 OK 100 100 100 100 2.7-2.7 3.0=100 H VAL 81 - HA ALA 57 far 0 83 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.76, 3.76, 55.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + HA ALA 57 OK 100 100 - 100 Peak 1873 from cnoeabs.peaks (0.43, 3.76, 55.21 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + HA ALA 57 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (7.36, 3.76, 55.21 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + HA ALA 57 OK 100 100 100 100 3.5-3.6 3.6=100 HE ARG 66 - HA ALA 57 far 0 83 0 - 8.3-13.2 H GLU 64 - HA ALA 57 far 0 73 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (7.98, 3.76, 55.21 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 60 + HA ALA 57 OK 100 100 100 100 3.9-4.4 6786=100, 6800/8349=76...(12) H ALA 77 + HA ALA 57 OK 89 89 100 100 3.4-4.2 2.9/8331=82, 8801/2.1=56...(14) Violated in 0 structures by 0.00 A. Peak 1876 from cnoeabs.peaks (3.01, 3.76, 55.21 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 60 + HA ALA 57 OK 100 100 100 100 3.1-5.4 2.5/8349=85, 1958=80...(11) Violated in 17 structures by 0.14 A. Peak 1877 from cnoeabs.peaks (3.10, 3.76, 55.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.65: * HB3 TYR 60 + HA ALA 57 OK 65 100 65 100 3.8-6.0 2.5/8349=84, 1.8/1876=76...(9) HD2 ARG 63 - HA ALA 57 far 0 95 0 - 7.5-10.4 Violated in 19 structures by 1.31 A. Peak 1878 from cnoeabs.peaks (3.96, 0.43, 16.07 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 54 + QB ALA 57 OK 100 100 100 100 2.4-3.2 1800=100, 7556/7582=62...(12) HA GLU 72 - QB ALA 57 far 0 93 0 - 6.9-7.5 HA LEU 17 - QB ALA 57 far 0 99 0 - 9.8-10.8 HA GLU 49 - QB ALA 57 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (8.36, 0.43, 16.07 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + QB ALA 57 OK 100 100 100 100 2.1-2.2 2.9=100 H VAL 81 - QB ALA 57 far 0 83 0 - 6.9-8.0 H LEU 29 - QB ALA 57 far 0 92 0 - 7.9-8.8 H MET 82 - QB ALA 57 far 0 76 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (3.76, 0.43, 16.07 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 57 + QB ALA 57 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 35 - QB ALA 57 far 0 100 0 - 7.1-7.9 HA VAL 81 - QB ALA 57 far 0 71 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (0.43, 0.43, 16.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + QB ALA 57 OK 100 100 - 100 Peak 1882 from cnoeabs.peaks (7.36, 0.43, 16.07 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + QB ALA 57 OK 100 100 100 100 2.4-2.8 3.6=100 HE ARG 66 - QB ALA 57 far 0 83 0 - 7.4-11.4 H GLU 64 - QB ALA 57 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (7.36, 3.70, 46.46 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + HA2 GLY 58 OK 100 100 100 100 2.3-2.9 3.0=100 H GLU 64 - HA2 GLY 58 far 0 73 0 - 7.3-8.5 HE ARG 66 - HA2 GLY 58 far 0 83 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (3.70, 3.70, 46.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + HA2 GLY 58 OK 100 100 - 100 Peak 1885 from cnoeabs.peaks (3.84, 3.70, 46.46 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 58 + HA2 GLY 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 55 - HA2 GLY 58 poor 20 81 60 41 4.2-6.2 6758/3.0=16...(4) HA ARG 65 - HA2 GLY 58 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (7.61, 3.70, 46.46 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H MET 59 + HA2 GLY 58 OK 100 100 100 100 2.9-3.6 3.6=100 H MET 27 - HA2 GLY 58 far 0 95 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (7.21, 3.70, 46.46 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + HA2 GLY 58 OK 100 100 100 100 3.4-4.9 6806=100, 6807/1.8=87...(12) Violated in 0 structures by 0.00 A. Peak 1888 from cnoeabs.peaks (1.39, 3.70, 46.46 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 61 + HA2 GLY 58 OK 100 100 100 100 2.4-4.2 1981=100, 8609/8618=76...(12) HG3 LYS 26 - HA2 GLY 58 far 0 95 0 - 8.1-12.8 HG2 LYS 26 - HA2 GLY 58 far 0 95 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (7.36, 3.84, 46.46 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + HA3 GLY 58 OK 100 100 100 100 2.3-2.9 3.0=100 H GLU 64 - HA3 GLY 58 far 0 73 0 - 7.2-8.8 HE ARG 66 - HA3 GLY 58 far 0 83 0 - 7.6-12.8 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (3.70, 3.84, 46.46 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 58 + HA3 GLY 58 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (3.84, 3.84, 46.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 58 + HA3 GLY 58 OK 100 100 - 100 Peak 1892 from cnoeabs.peaks (7.61, 3.84, 46.46 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H MET 59 + HA3 GLY 58 OK 100 100 100 100 2.6-3.5 3.6=100 H MET 27 - HA3 GLY 58 far 0 95 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 1893 from cnoeabs.peaks (7.21, 3.84, 46.46 ppm; 6.23 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + HA3 GLY 58 OK 100 100 100 100 3.3-4.7 6807=100, 6806/1.8=100...(15) Violated in 0 structures by 0.00 A. Peak 1894 from cnoeabs.peaks (1.39, 3.84, 46.46 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 61 + HA3 GLY 58 OK 100 100 100 100 2.2-4.2 1981/1.8=88...(15) HG3 LYS 26 - HA3 GLY 58 far 0 95 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (7.61, 4.26, 57.31 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HA MET 59 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (4.26, 4.26, 57.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 Peak 1897 from cnoeabs.peaks (1.90, 4.26, 57.31 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 GLU 56 - HA MET 59 far 0 85 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (2.14, 4.26, 57.31 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 27 - HA MET 59 far 0 93 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (2.53, 4.26, 57.31 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.3-3.7 3.7=100 HG2 MET 27 - HA MET 59 far 0 100 0 - 6.6-9.5 HG3 MET 27 - HA MET 59 far 0 99 0 - 6.7-10.1 HG3 GLU 64 - HA MET 59 far 0 96 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (2.59, 4.26, 57.31 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.9-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (1.94, 4.26, 57.31 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.99: * QE MET 59 + HA MET 59 OK 99 100 100 99 1.9-4.1 1942/3.0=71, 1943/3.0=45...(15) HB2 GLU 56 - HA MET 59 far 0 92 0 - 6.6-7.6 HB VAL 69 - HA MET 59 far 0 99 0 - 9.7-10.8 Violated in 5 structures by 0.13 A. Peak 1902 from cnoeabs.peaks (7.98, 4.26, 57.31 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + HA MET 59 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 77 - HA MET 59 far 0 89 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1903 from cnoeabs.peaks (7.71, 4.26, 57.31 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HA MET 59 OK 100 100 100 100 3.6-3.9 6823=100, 6824/3.6=54...(12) Violated in 5 structures by 0.01 A. Peak 1904 from cnoeabs.peaks (1.74, 4.26, 57.31 ppm; 3.09 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 62 + HA MET 59 OK 95 100 100 95 3.2-4.5 1995=48, 1.8/1995=33...(11) * HB2 LEU 62 + HA MET 59 OK 77 100 80 96 2.4-4.7 1995=46, 1.8/2004=34...(11) HB2 MET 76 - HA MET 59 far 0 76 0 - 9.5-11.6 Violated in 4 structures by 0.01 A. Peak 1905 from cnoeabs.peaks (1.74, 4.26, 57.31 ppm; 3.09 A): 2 out of 3 assignments used, quality = 0.99: * HB3 LEU 62 + HA MET 59 OK 95 100 100 95 3.2-4.5 2004=48, 1.8/1995=33...(11) HB2 LEU 62 + HA MET 59 OK 77 100 80 96 2.4-4.7 2004=46, 1.8/2004=34...(11) HB2 MET 76 - HA MET 59 far 0 78 0 - 9.5-11.6 Violated in 4 structures by 0.01 A. Peak 1906 from cnoeabs.peaks (3.88, 1.90, 30.75 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 56 + HB2 MET 59 OK 100 100 100 100 2.9-4.1 1840/1.8=94, 6770/3.8=64...(14) HA GLU 40 - HB2 PRO 43 lone 6 77 55 13 4.6-6.8 7999/6563=12 HA2 GLY 52 - HB2 MET 59 far 0 99 0 - 8.7-10.9 HA VAL 67 - HB2 MET 59 far 0 95 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (7.61, 1.90, 30.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H MET 59 + HB2 MET 59 OK 100 100 100 100 2.1-3.6 3.8=100 HD22 ASN 12 - HB2 PRO 43 far 0 81 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (4.26, 1.90, 30.75 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (1.90, 1.90, 30.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 HB2 PRO 43 + HB2 PRO 43 OK 78 78 - 100 Peak 1910 from cnoeabs.peaks (2.14, 1.90, 30.75 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 82 - HB2 PRO 43 far 0 65 0 - 6.8-10.7 HB2 LEU 41 - HB2 PRO 43 far 0 42 0 - 7.7-9.1 HG2 ARG 16 - HB2 PRO 43 far 0 81 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (2.53, 1.90, 30.75 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 64 - HB2 MET 59 far 0 96 0 - 7.3-9.9 HG2 MET 27 - HB2 MET 59 far 0 100 0 - 8.1-11.7 HG3 MET 27 - HB2 MET 59 far 0 99 0 - 8.6-11.9 HG3 MET 76 - HB2 MET 59 far 0 100 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 1912 from cnoeabs.peaks (2.59, 1.90, 30.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASP 85 - HB2 PRO 43 far 0 71 0 - 9.2-21.5 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (1.94, 1.90, 30.75 ppm; 2.63 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.9-2.1 1942=100, 1922/1.8=34...(7) HG3 PRO 43 + HB2 PRO 43 OK 63 63 100 100 2.3-3.0 2.3=100 HB2 GLU 56 - HB2 MET 59 far 5 92 5 - 4.1-6.4 QE MET 82 - HB2 PRO 43 far 0 73 0 - 5.4-8.2 HB3 LYS 80 - HB2 MET 59 far 0 99 0 - 7.6-10.2 QE MET 42 - HB2 PRO 43 far 0 47 0 - 7.6-8.8 HG3 PRO 11 - HB2 PRO 43 far 0 74 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (7.98, 1.90, 30.75 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 60 + HB2 MET 59 OK 100 100 100 100 2.8-4.0 4.6=100 H GLY 44 + HB2 PRO 43 OK 71 71 100 100 3.6-4.6 4.1=100 H ALA 77 - HB2 MET 59 far 0 89 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (3.88, 2.14, 30.75 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HB3 MET 59 OK 100 100 100 100 2.4-4.8 1840=100, 6770/6778=67...(12) HA2 GLY 52 - HB3 MET 59 far 0 99 0 - 7.4-10.9 HA VAL 67 - HB3 MET 59 far 0 95 0 - 9.6-11.2 Violated in 2 structures by 0.07 A. Peak 1916 from cnoeabs.peaks (7.61, 2.14, 30.75 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (4.26, 2.14, 30.75 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (1.90, 2.14, 30.75 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 + HB3 MET 59 OK 52 85 75 81 3.8-6.9 3.0/1840=38, ~1906=16...(12) Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (2.14, 2.14, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1920 from cnoeabs.peaks (2.53, 2.14, 30.75 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 64 - HB3 MET 59 far 0 96 0 - 6.9-10.0 HG2 MET 27 - HB3 MET 59 far 0 100 0 - 7.9-11.3 HG3 MET 27 - HB3 MET 59 far 0 99 0 - 8.0-11.5 HG3 MET 76 - HB3 MET 59 far 0 100 0 - 8.3-14.2 Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (2.59, 2.14, 30.75 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (1.94, 2.14, 30.75 ppm; 2.96 A): 2 out of 3 assignments used, quality = 0.99: * QE MET 59 + HB3 MET 59 OK 97 100 100 97 1.9-3.4 1942/1.8=83, 1943=43...(6) HB2 GLU 56 + HB3 MET 59 OK 58 92 75 84 3.8-6.9 3.0/1840=40, ~1906=17...(12) HB3 LYS 80 - HB3 MET 59 far 0 99 0 - 7.2-10.4 Violated in 15 structures by 0.20 A. Peak 1923 from cnoeabs.peaks (7.98, 2.14, 30.75 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + HB3 MET 59 OK 100 100 100 100 2.3-3.8 6793=100, 6790/6778=83...(11) H ALA 77 - HB3 MET 59 far 0 89 0 - 7.1-11.0 Violated in 0 structures by 0.00 A. Peak 1924 from cnoeabs.peaks (7.61, 2.53, 31.81 ppm; 3.61 A): 3 out of 7 assignments used, quality = 1.00: * H MET 59 + HG2 MET 59 OK 100 100 100 100 2.1-4.2 6779=100, 6780/1.8=72...(12) H MET 27 + HG2 MET 27 OK 93 93 100 99 3.4-4.4 6306/2.8=60, 6310/3.3=50...(16) H MET 27 + HG3 MET 27 OK 92 92 100 99 2.9-4.4 6306/2.8=60, 6310/3.3=50...(19) H MET 59 - HG2 MET 27 far 0 100 0 - 5.6-8.5 H MET 59 - HG3 MET 27 far 0 99 0 - 5.7-8.7 H MET 59 - HG3 MET 76 far 0 86 0 - 9.2-12.6 H MET 27 - HG2 MET 59 far 0 95 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (4.26, 2.53, 31.81 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.3-3.7 3.7=100 HA MET 59 - HG2 MET 27 far 0 100 0 - 6.6-9.5 HA MET 59 - HG3 MET 27 far 0 99 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (1.90, 2.53, 31.81 ppm; 3.52 A): 1 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 56 - HG2 MET 59 far 8 85 10 - 4.5-7.7 HB3 GLU 72 - HG3 MET 76 lone 5 55 90 9 3.6-5.5 2.9/8715=9 HB VAL 67 - HG2 MET 27 far 0 100 0 - 6.3-10.0 HB2 GLU 56 - HG3 MET 76 far 0 67 0 - 7.5-9.3 HB VAL 67 - HG3 MET 27 far 0 99 0 - 8.1-11.3 HB2 MET 59 - HG2 MET 27 far 0 100 0 - 8.1-11.7 HB2 GLN 71 - HG3 MET 76 far 0 63 0 - 8.2-10.7 HB2 ARG 25 - HG3 MET 27 far 0 84 0 - 8.3-10.4 HB2 MET 59 - HG3 MET 27 far 0 99 0 - 8.6-11.9 QE MET 82 - HG3 MET 76 far 0 63 0 - 9.0-13.5 HB2 ARG 25 - HG2 MET 27 far 0 85 0 - 9.3-10.5 HB2 MET 59 - HG3 MET 76 far 0 86 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 1927 from cnoeabs.peaks (2.14, 2.53, 31.81 ppm; 3.40 A): 3 out of 9 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 27 + HG2 MET 27 OK 92 92 100 100 2.6-3.0 2.8=100 HB2 MET 27 + HG3 MET 27 OK 91 91 100 100 2.3-3.0 2.8=100 HB3 GLU 75 - HG3 MET 76 far 0 48 0 - 5.4-6.9 HB3 MET 59 - HG2 MET 27 far 0 100 0 - 7.9-11.3 HB3 MET 59 - HG3 MET 27 far 0 99 0 - 8.0-11.5 HB3 MET 59 - HG3 MET 76 far 0 86 0 - 8.3-14.2 HB2 MET 27 - HG2 MET 59 far 0 93 0 - 8.4-13.3 HB2 LEU 41 - HG3 MET 76 far 0 46 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1928 from cnoeabs.peaks (2.53, 2.53, 31.81 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 99 99 - 100 HG3 MET 27 + HG3 MET 27 OK 97 97 - 100 HG3 MET 76 + HG3 MET 76 OK 86 86 - 100 Peak 1929 from cnoeabs.peaks (2.59, 2.53, 31.81 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HG2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 75 - HG3 MET 76 lone 3 59 35 15 2.9-7.0 5.0/7066=11, 1.8/1930=5 HG3 MET 59 - HG3 MET 27 far 0 99 0 - 7.1-11.6 HG3 MET 59 - HG2 MET 27 far 0 100 0 - 7.2-11.7 HG3 MET 59 - HG3 MET 76 far 0 86 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (1.94, 2.53, 31.81 ppm; 3.65 A): 2 out of 14 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.6-3.4 3.4=100 HG2 GLU 75 + HG3 MET 76 OK 20 48 90 47 2.9-8.2 5.0/7066=32, 2626/3.9=11...(5) HB2 GLU 56 - HG2 MET 59 far 14 92 15 - 4.5-7.7 HB VAL 69 - HG2 MET 27 far 5 99 5 - 5.1-7.1 HB VAL 69 - HG3 MET 27 far 0 98 0 - 5.5-7.6 QE MET 59 - HG3 MET 27 far 0 99 0 - 7.0-10.3 HB3 LYS 80 - HG3 MET 76 far 0 83 0 - 7.3-8.5 QE MET 59 - HG2 MET 27 far 0 100 0 - 7.3-10.5 HB2 GLU 56 - HG3 MET 76 far 0 74 0 - 7.5-9.3 HB3 LYS 80 - HG2 MET 59 far 0 99 0 - 7.8-12.2 HB2 ARG 25 - HG3 MET 27 far 0 88 0 - 8.3-10.4 QE MET 59 - HG3 MET 76 far 0 86 0 - 8.7-12.8 QE MET 82 - HG3 MET 76 far 0 77 0 - 9.0-13.5 HB2 ARG 25 - HG2 MET 27 far 0 89 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (7.98, 2.53, 31.81 ppm; 4.96 A): 2 out of 6 assignments used, quality = 1.00: * H TYR 60 + HG2 MET 59 OK 100 100 100 100 2.3-4.9 6790/6779=87...(13) H ALA 77 + HG3 MET 76 OK 71 71 100 100 4.7-5.1 7077/3.0=84, 7078/3.0=82...(10) H TYR 60 - HG3 MET 76 far 0 86 0 - 7.0-10.5 H TYR 60 - HG2 MET 27 far 0 100 0 - 7.9-10.7 H ALA 77 - HG2 MET 59 far 0 89 0 - 8.3-11.9 H TYR 60 - HG3 MET 27 far 0 99 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (7.61, 2.59, 31.81 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-4.0 6780=100, 6779/1.8=88...(12) Violated in 1 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (4.26, 2.59, 31.81 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.9-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (1.90, 2.59, 31.81 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 56 + HG3 MET 59 OK 74 85 90 97 3.8-6.8 3.0/8992=51, ~8991=35...(16) Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (2.14, 2.59, 31.81 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 27 - HG3 MET 59 far 0 93 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 1936 from cnoeabs.peaks (2.53, 2.59, 31.81 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HG3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 64 - HG3 MET 59 far 0 96 0 - 7.0-12.0 HG3 MET 27 - HG3 MET 59 far 0 99 0 - 7.1-11.6 HG2 MET 27 - HG3 MET 59 far 0 100 0 - 7.2-11.7 HG3 MET 76 - HG3 MET 59 far 0 100 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (2.59, 2.59, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Peak 1938 from cnoeabs.peaks (1.94, 2.59, 31.81 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.6-3.4 3.4=100 HB2 GLU 56 + HG3 MET 59 OK 81 92 90 98 3.8-6.8 3.0/8992=52, ~8991=37...(16) HB3 LYS 80 - HG3 MET 59 far 0 99 0 - 6.8-11.3 HB VAL 81 - HG3 MET 59 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (7.61, 1.94, 16.55 ppm; 5.85 A): 1 out of 2 assignments used, quality = 1.00: * H MET 59 + QE MET 59 OK 100 100 100 100 1.9-4.1 3.8/1942=100...(13) H MET 27 - QE MET 59 far 0 95 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (4.26, 1.94, 16.55 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 1.9-4.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (1.90, 1.94, 16.55 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.78: * HB2 MET 59 + QE MET 59 OK 78 100 100 78 1.9-2.1 1913=47, 1.8/1922=28...(6) HB2 GLU 56 - QE MET 59 poor 17 85 20 - 2.8-7.3 HB3 LYS 84 - QE MET 59 far 0 63 0 - 8.0-18.4 QE MET 42 - QE MET 59 far 0 99 0 - 9.6-12.2 HB VAL 67 - QE MET 59 far 0 100 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (2.14, 1.94, 16.55 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 59 + QE MET 59 OK 100 100 100 100 1.9-3.4 1.8/1942=100, 4.1=87...(6) HB2 MET 27 - QE MET 59 far 0 93 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (2.53, 1.94, 16.55 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.6-3.4 3.4=100 HG3 MET 27 - QE MET 59 far 0 99 0 - 7.0-10.3 HG3 GLU 64 - QE MET 59 far 0 96 0 - 7.0-8.9 HG2 MET 27 - QE MET 59 far 0 100 0 - 7.3-10.5 HG3 MET 76 - QE MET 59 far 0 100 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 1945 from cnoeabs.peaks (2.59, 1.94, 16.55 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.6-3.4 3.4=100 HB2 ASP 85 - QE MET 59 far 0 93 0 - 10.0-20.8 Violated in 0 structures by 0.00 A. Peak 1946 from cnoeabs.peaks (1.94, 1.94, 16.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 Peak 1948 from cnoeabs.peaks (7.98, 4.14, 61.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + HA TYR 60 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 77 - HA TYR 60 far 0 89 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1949 from cnoeabs.peaks (4.14, 4.14, 61.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 60 + HA TYR 60 OK 100 100 - 100 Peak 1950 from cnoeabs.peaks (3.01, 4.14, 61.56 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 60 + HA TYR 60 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (3.10, 4.14, 61.56 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + HA TYR 60 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 ARG 63 + HA TYR 60 OK 87 95 100 92 2.0-4.0 8493=35, 3.0/8412=35...(14) Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (7.17, 4.14, 61.56 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.99: * QD TYR 60 + HA TYR 60 OK 99 100 100 99 2.9-3.3 3.7=73, 6814/3.6=57...(11) Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (6.60, 4.14, 61.56 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + HA TYR 60 OK 100 100 100 100 4.9-5.3 2.2/1952=98, 5.7=62...(5) Violated in 20 structures by 0.14 A. Peak 1954 from cnoeabs.peaks (7.21, 4.14, 61.56 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + HA TYR 60 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (8.43, 4.14, 61.56 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 63 + HA TYR 60 OK 100 100 100 100 3.2-3.9 6853/8412=59...(14) H GLU 56 - HA TYR 60 far 0 100 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (1.98, 4.14, 61.56 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HA TYR 60 OK 97 100 100 97 3.8-5.3 3.0/8412=46, 4.0/1955=38...(12) HB3 ARG 63 + HA TYR 60 OK 97 100 100 97 3.6-5.0 3.0/8412=46, 4.0/1955=38...(12) HB2 ARG 65 - HA TYR 60 far 0 65 0 - 9.4-10.5 Violated in 14 structures by 0.25 A. Peak 1957 from cnoeabs.peaks (1.98, 4.14, 61.56 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: HB2 ARG 63 + HA TYR 60 OK 97 100 100 97 3.8-5.3 3.0/8412=46, 4.0/1955=38...(12) * HB3 ARG 63 + HA TYR 60 OK 97 100 100 97 3.6-5.0 3.0/8412=46, 4.0/1955=38...(12) HB2 ARG 65 - HA TYR 60 far 0 68 0 - 9.4-10.5 Violated in 14 structures by 0.25 A. Peak 1958 from cnoeabs.peaks (3.76, 3.01, 37.02 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + HB2 TYR 60 OK 100 100 100 100 3.1-5.4 1876=100, 8349/2.5=92...(11) HA VAL 81 - HB2 TYR 60 far 0 71 0 - 9.8-13.4 Violated in 1 structures by 0.03 A. Peak 1959 from cnoeabs.peaks (7.98, 3.01, 37.02 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + HB2 TYR 60 OK 100 100 100 100 2.1-3.3 4.0=100 H ALA 77 - HB2 TYR 60 far 0 89 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (4.14, 3.01, 37.02 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: * HA TYR 60 + HB2 TYR 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 73 + HB2 TYR 60 OK 66 87 85 90 3.7-7.2 8736/2.5=53...(10) HB THR 30 - HB2 ASN 28 far 0 42 0 - 6.0-8.5 HA LEU 62 - HB2 TYR 60 far 0 100 0 - 7.2-8.1 HA ARG 31 - HB2 ASN 28 far 0 34 0 - 8.5-10.9 HA LEU 62 - HB2 ASN 28 far 0 55 0 - 8.8-10.4 HB THR 30 - HB2 TYR 60 far 0 87 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (3.01, 3.01, 37.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 60 + HB2 TYR 60 OK 100 100 - 100 HB2 ASN 28 + HB2 ASN 28 OK 51 51 - 100 Peak 1962 from cnoeabs.peaks (3.10, 3.01, 37.02 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + HB2 TYR 60 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 63 - HB2 TYR 60 far 0 95 0 - 4.5-6.9 Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (7.17, 3.01, 37.02 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * QD TYR 60 + HB2 TYR 60 OK 100 100 100 100 2.3-2.4 2.5=100 QD PHE 74 - HB2 TYR 60 far 0 76 0 - 7.9-10.2 QD PHE 74 - HB2 ASN 28 far 0 35 0 - 8.3-10.2 HZ PHE 74 - HB2 ASN 28 far 0 37 0 - 8.7-11.1 H ARG 25 - HB2 ASN 28 far 0 47 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (6.60, 3.01, 37.02 ppm; 6.15 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + HB2 TYR 60 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (7.21, 3.01, 37.02 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 61 + HB2 TYR 60 OK 100 100 100 100 2.3-4.1 6812=100, 6814/2.5=92...(11) H ALA 61 - HB2 ASN 28 far 0 56 0 - 9.7-11.6 Violated in 1 structures by 0.01 A. Peak 1966 from cnoeabs.peaks (3.76, 3.10, 37.02 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + HB3 TYR 60 OK 100 100 100 100 3.8-6.0 1877=100, 8349/2.5=93...(9) HA VAL 81 - HB3 TYR 60 far 0 71 0 - 10.0-13.6 Violated in 18 structures by 0.84 A. Peak 1967 from cnoeabs.peaks (7.98, 3.10, 37.02 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 60 + HB3 TYR 60 OK 100 100 100 100 2.1-3.6 4.0=100 H ALA 77 - HB3 TYR 60 far 0 89 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (4.14, 3.10, 37.02 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 60 + HB3 TYR 60 OK 100 100 100 100 2.2-2.8 3.0=100 HA ASP 73 + HB3 TYR 60 OK 38 87 50 87 4.4-7.7 8736/2.5=48...(10) HA LEU 62 - HB3 TYR 60 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (3.01, 3.10, 37.02 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 60 + HB3 TYR 60 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (3.10, 3.10, 37.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 60 + HB3 TYR 60 OK 100 100 - 100 Peak 1971 from cnoeabs.peaks (7.17, 3.10, 37.02 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 60 + HB3 TYR 60 OK 100 100 100 100 2.4-2.5 2.5=100 QD PHE 74 - HB3 TYR 60 far 0 76 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1972 from cnoeabs.peaks (6.60, 3.10, 37.02 ppm; 6.34 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + HB3 TYR 60 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (7.21, 3.10, 37.02 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + HB3 TYR 60 OK 100 100 100 100 3.2-4.1 6813=100, 6814/2.5=92...(11) Violated in 3 structures by 0.03 A. Peak 1974 from cnoeabs.peaks (7.21, 4.01, 55.41 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + HA ALA 61 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (4.01, 4.01, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 Peak 1976 from cnoeabs.peaks (1.39, 4.01, 55.41 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (7.71, 4.01, 55.41 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HA ALA 61 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (7.34, 4.01, 55.41 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HA ALA 61 OK 100 100 100 100 3.3-3.8 8497/2.1=53...(17) H GLY 58 - HA ALA 61 far 0 73 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (2.39, 4.01, 55.41 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 64 + HA ALA 61 OK 100 100 100 100 3.6-4.7 6871/1978=71...(12) HG3 GLU 72 - HA ALA 61 far 0 97 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 1980 from cnoeabs.peaks (1.86, 4.01, 55.41 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 64 + HA ALA 61 OK 98 100 100 98 2.4-4.0 6872/1978=49...(16) HB3 ARG 66 + HA ALA 61 OK 96 97 100 100 2.0-4.5 8998/2.1=73, 1.8/8443=64...(18) HB3 GLU 72 - HA ALA 61 far 0 83 0 - 8.3-10.5 HB3 GLU 56 - HA ALA 61 far 0 87 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (3.70, 1.39, 18.35 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 58 + QB ALA 61 OK 100 100 100 100 2.4-4.2 1888=82, 8618/8609=68...(12) HD2 PRO 11 - QB ALA 48 far 2 48 5 - 5.6-16.6 HA GLU 75 - QB ALA 61 far 0 71 0 - 9.4-10.5 HA ALA 39 - QB ALA 48 far 0 57 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (3.84, 1.39, 18.35 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: * HA3 GLY 58 + QB ALA 61 OK 100 100 100 100 2.2-4.2 1894=87, 1.8/1981=83...(15) HA ARG 65 + QB ALA 61 OK 91 100 95 96 4.9-6.2 6893/8540=59...(7) HB3 SER 86 - QB ALA 48 far 0 46 0 - 6.5-19.3 HA THR 55 - QB ALA 61 far 0 81 0 - 7.3-7.9 HB2 SER 86 - QB ALA 48 far 0 44 0 - 7.5-19.5 HA GLN 71 - QB ALA 61 far 0 97 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (7.21, 1.39, 18.35 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 61 + QB ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HE ARG 16 - QB ALA 48 far 0 40 0 - 7.5-12.2 Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (4.01, 1.39, 18.35 ppm; 2.91 A): 2 out of 8 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 48 + QB ALA 48 OK 30 30 100 100 2.1-2.1 2.1=100 HD3 PRO 11 - QB ALA 48 far 0 44 0 - 5.4-16.5 HA PHE 74 - QB ALA 61 far 0 92 0 - 6.0-6.9 HA ARG 63 - QB ALA 61 far 0 93 0 - 6.6-7.0 HA THR 30 - QB ALA 61 far 0 83 0 - 7.5-9.0 HA ILE 33 - QB ALA 61 far 0 83 0 - 9.3-10.6 HA3 GLY 44 - QB ALA 48 far 0 56 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.39, 1.39, 18.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 QB ALA 48 + QB ALA 48 OK 49 49 - 100 Peak 1986 from cnoeabs.peaks (7.71, 1.39, 18.35 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + QB ALA 61 OK 100 100 100 100 2.5-3.2 6828=100, 6818/6817=61...(18) Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (7.71, 4.14, 57.90 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA ASP 73 far 0 88 0 - 7.7-8.8 H LYS 80 - HA ASP 73 far 0 58 0 - 8.5-9.5 HD21 ASN 34 - HA ARG 31 far 0 28 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1988 from cnoeabs.peaks (4.14, 4.14, 57.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA ASP 73 + HA ASP 73 OK 75 75 - 100 HA ARG 31 + HA ARG 31 OK 26 26 - 100 Peak 1989 from cnoeabs.peaks (1.74, 4.14, 57.90 ppm; 2.83 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 99 100 100 99 2.2-3.0 3.0=83, 3.1/2022=25...(30) HB3 LEU 62 + HA LEU 62 OK 99 100 100 99 2.5-2.7 3.0=83, 3.1/2022=25...(29) HB2 MET 76 + HA ASP 73 OK 35 61 100 57 2.4-3.2 4.0/7053=21, 1.8/2539=20...(5) HB3 LEU 62 - HA ASP 73 far 0 88 0 - 9.6-12.2 HB2 LEU 62 - HA ASP 73 far 0 88 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (1.74, 4.14, 57.90 ppm; 2.83 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 62 + HA LEU 62 OK 99 100 100 99 2.2-3.0 3.0=83, 3.1/2022=25...(30) * HB3 LEU 62 + HA LEU 62 OK 99 100 100 99 2.5-2.7 3.0=83, 3.1/2022=25...(29) HB2 MET 76 + HA ASP 73 OK 36 63 100 57 2.4-3.2 4.0/7053=21, 1.8/2539=20...(5) HB3 LEU 62 - HA ASP 73 far 0 88 0 - 9.6-12.2 HB2 LEU 62 - HA ASP 73 far 0 88 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (1.63, 4.14, 57.90 ppm; 3.50 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-3.6 4.3=55, 6832/3.0=53...(23) HB3 MET 76 + HA ASP 73 OK 77 88 100 88 3.9-4.8 2539=37, 1.8/2530=37...(6) HG3 ARG 31 + HA ARG 31 OK 36 36 100 100 2.0-3.8 3.9=74, 6373/3.0=45...(28) HG3 ARG 66 - HA LEU 62 far 5 100 5 - 4.9-7.7 HG2 ARG 66 - HA LEU 62 far 5 100 5 - 4.9-7.7 HG2 ARG 66 - HA ASP 73 far 0 87 0 - 6.6-11.2 HG3 ARG 66 - HA ASP 73 far 0 88 0 - 6.7-10.9 HG12 ILE 38 - HA ASP 73 far 0 81 0 - 9.2-9.7 HG LEU 62 - HA ASP 73 far 0 88 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (0.87, 4.14, 57.90 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-3.2 2022=68, 2.1/2030=41...(29) QD1 LEU 62 + HA LEU 62 OK 80 81 100 99 3.8-4.1 3.9=55, 2.1/2022=44...(28) QD1 LEU 62 - HA ASP 73 far 0 65 0 - 8.8-9.9 QD2 LEU 41 - HA ASP 73 far 0 88 0 - 8.9-10.4 QD2 LEU 62 - HA ASP 73 far 0 88 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (0.89, 4.14, 57.90 ppm; 3.09 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 99 100 100 99 3.8-4.1 2030=51, 2.1/2022=41...(28) QD2 LEU 62 + HA LEU 62 OK 80 81 100 99 2.2-3.2 2022=50, 2.1/2030=37...(29) QD1 ILE 33 - HA ARG 31 far 0 28 0 - 5.8-8.0 QD1 ILE 33 - HA ASP 73 far 0 67 0 - 6.2-7.0 QD1 LEU 41 - HA ASP 73 far 0 84 0 - 7.3-8.2 QD1 LEU 62 - HA ASP 73 far 0 88 0 - 8.8-9.9 QD2 LEU 41 - HA ASP 73 far 0 71 0 - 8.9-10.4 QG1 VAL 78 - HA ASP 73 far 0 67 0 - 9.0-9.6 QD2 LEU 62 - HA ASP 73 far 0 65 0 - 10.0-11.4 Violated in 4 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (8.43, 4.14, 57.90 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 63 + HA LEU 62 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 31 + HA ARG 31 OK 40 40 100 100 2.7-2.9 3.0=100 H ARG 63 - HA ASP 73 far 0 88 0 - 8.7-10.5 H GLU 56 - HA ASP 73 far 0 88 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (4.26, 1.74, 41.80 ppm; 3.15 A): 2 out of 2 assignments used, quality = 1.00: HA MET 59 + HB3 LEU 62 OK 96 100 100 96 3.2-4.5 1904=55, 1904/1.8=32...(11) * HA MET 59 + HB2 LEU 62 OK 92 100 95 97 2.4-4.7 1904=45, 1905/1.8=39...(11) Violated in 1 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (7.71, 1.74, 41.80 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-3.6 6830=50, 6832/3.0=38...(23) H LEU 62 + HB3 LEU 62 OK 98 100 100 98 2.2-3.6 6830=50, 6832/3.0=38...(22) Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (4.14, 1.74, 41.80 ppm; 3.04 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.5-2.7 3.0=100 HA TYR 60 - HB2 LEU 62 far 0 100 0 - 4.6-6.7 HA TYR 60 - HB3 LEU 62 far 0 100 0 - 5.3-6.7 HA ASP 73 - HB3 LEU 62 far 0 90 0 - 9.6-12.2 HA ASP 73 - HB2 LEU 62 far 0 90 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1998 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 1999 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Reference assignment not found: HB3 LEU 62 - HB2 LEU 62 Peak 2000 from cnoeabs.peaks (1.63, 1.74, 41.80 ppm; 2.79 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 62 + HB2 LEU 62 OK 99 100 100 99 2.6-3.0 3.0=83, 2016/1.8=37...(25) HG LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.6-3.0 3.0=83, 2015/1.8=37...(24) HG3 ARG 66 - HB3 LEU 62 far 0 100 0 - 6.5-10.1 HG2 ARG 66 - HB2 LEU 62 far 0 100 0 - 6.7-10.2 HG3 ARG 66 - HB2 LEU 62 far 0 100 0 - 6.9-10.0 HG2 ARG 66 - HB3 LEU 62 far 0 100 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 2001 from cnoeabs.peaks (0.87, 1.74, 41.80 ppm; 2.97 A): 4 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-3.1 3.1=85, 2.1/2016=36...(28) * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.2 3.1=85, 2.1/2015=36...(28) QD1 LEU 62 + HB2 LEU 62 OK 80 81 100 100 2.0-2.7 3.1=85, 2.1/2015=36...(28) QD1 LEU 62 + HB3 LEU 62 OK 80 81 100 100 2.0-2.7 3.1=85, 2.1/2016=36...(28) Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (0.89, 1.74, 41.80 ppm; 2.92 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.0-2.7 3.1=81, 2.1/2016=36...(28) * QD1 LEU 62 + HB2 LEU 62 OK 99 100 100 99 2.0-2.7 3.1=81, 2.1/2015=36...(28) QD2 LEU 62 + HB2 LEU 62 OK 80 81 100 99 2.2-3.2 3.1=81, 2.1/2015=36...(28) QD2 LEU 62 + HB3 LEU 62 OK 80 81 100 99 2.2-3.1 3.1=81, 2.1/2016=36...(28) Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (8.43, 1.74, 41.80 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 63 + HB2 LEU 62 OK 99 100 100 99 2.2-4.1 6844=50, 6846/3.0=42...(18) H ARG 63 + HB3 LEU 62 OK 99 100 100 99 3.0-3.6 6844=50, 6846/3.0=42...(15) H GLU 56 - HB2 LEU 62 far 0 100 0 - 9.2-11.1 H GLU 56 - HB3 LEU 62 far 0 100 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (4.26, 1.74, 41.80 ppm; 3.15 A): 2 out of 2 assignments used, quality = 1.00: * HA MET 59 + HB3 LEU 62 OK 96 100 100 96 3.2-4.5 1905=55, 1904/1.8=32...(11) HA MET 59 + HB2 LEU 62 OK 92 100 95 97 2.4-4.7 1904=45, 1905/1.8=39...(11) Violated in 1 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (7.71, 1.74, 41.80 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-3.6 6831=50, 6832/3.0=38...(23) * H LEU 62 + HB3 LEU 62 OK 98 100 100 98 2.2-3.6 6831=50, 6832/3.0=38...(22) Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (4.14, 1.74, 41.80 ppm; 3.04 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.5-2.7 3.0=100 HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 60 - HB2 LEU 62 far 0 100 0 - 4.6-6.7 HA TYR 60 - HB3 LEU 62 far 0 100 0 - 5.3-6.7 HA ASP 73 - HB3 LEU 62 far 0 90 0 - 9.6-12.2 HA ASP 73 - HB2 LEU 62 far 0 90 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Reference assignment not found: HB2 LEU 62 - HB3 LEU 62 Peak 2008 from cnoeabs.peaks (1.74, 1.74, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 2009 from cnoeabs.peaks (1.63, 1.74, 41.80 ppm; 2.79 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + HB2 LEU 62 OK 99 100 100 99 2.6-3.0 3.0=83, 2016/1.8=37...(25) * HG LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.6-3.0 3.0=83, 2015/1.8=37...(24) HG3 ARG 66 - HB3 LEU 62 far 0 100 0 - 6.5-10.1 HG2 ARG 66 - HB2 LEU 62 far 0 100 0 - 6.7-10.2 HG3 ARG 66 - HB2 LEU 62 far 0 100 0 - 6.9-10.0 HG2 ARG 66 - HB3 LEU 62 far 0 100 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (0.87, 1.74, 41.80 ppm; 2.97 A): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-3.1 3.1=85, 2.1/2016=36...(28) QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.2 3.1=85, 2.1/2015=36...(28) QD1 LEU 62 + HB3 LEU 62 OK 80 81 100 100 2.0-2.7 3.1=85, 2.1/2016=36...(28) QD1 LEU 62 + HB2 LEU 62 OK 80 81 100 100 2.0-2.7 3.1=85, 2.1/2015=36...(28) Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (0.89, 1.74, 41.80 ppm; 2.92 A): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.0-2.7 3.1=81, 2.1/2016=36...(28) QD1 LEU 62 + HB2 LEU 62 OK 99 100 100 99 2.0-2.7 3.1=81, 2.1/2015=36...(28) QD2 LEU 62 + HB3 LEU 62 OK 80 81 100 99 2.2-3.1 3.1=81, 2.1/2016=36...(28) QD2 LEU 62 + HB2 LEU 62 OK 80 81 100 99 2.2-3.2 3.1=81, 2.1/2015=36...(28) Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (8.43, 1.74, 41.80 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: H ARG 63 + HB2 LEU 62 OK 99 100 100 99 2.2-4.1 6845=50, 6846/3.0=42...(18) * H ARG 63 + HB3 LEU 62 OK 99 100 100 99 3.0-3.6 6845=50, 6846/3.0=42...(15) H GLU 56 - HB2 LEU 62 far 0 100 0 - 9.2-11.1 H GLU 56 - HB3 LEU 62 far 0 100 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (7.71, 1.63, 26.84 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.1 6832=100, 6842/6846=51...(17) Violated in 0 structures by 0.00 A. Peak 2014 from cnoeabs.peaks (4.14, 1.63, 26.84 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.6-3.6 4.3=70, 3.0/6832=61...(23) HA ARG 31 + HG3 ARG 31 OK 59 59 100 100 2.0-3.8 3.9=93, 929/1.8=68...(28) HA TYR 60 - HG LEU 62 poor 20 100 20 - 4.3-6.7 HB THR 30 - HG3 ARG 31 far 0 71 0 - 5.3-7.9 HA ASP 73 - HG LEU 62 far 0 90 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (1.74, 1.63, 26.84 ppm; 2.48 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HG LEU 62 OK 95 100 100 95 2.6-3.0 3.0=58, 1.8/2009=26...(24) HB3 LEU 62 + HG LEU 62 OK 95 100 100 95 2.6-3.0 3.0=58, 1.8/2000=26...(24) Violated in 3 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (1.74, 1.63, 26.84 ppm; 2.48 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + HG LEU 62 OK 95 100 100 95 2.6-3.0 3.0=58, 1.8/2009=26...(24) * HB3 LEU 62 + HG LEU 62 OK 95 100 100 95 2.6-3.0 3.0=58, 1.8/2000=26...(24) Violated in 3 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.63, 1.63, 26.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 HG3 ARG 31 + HG3 ARG 31 OK 78 78 - 100 Peak 2018 from cnoeabs.peaks (0.87, 1.63, 26.84 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 62 OK 81 81 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (0.89, 1.63, 26.84 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 62 OK 81 81 100 100 2.1-2.1 2.1=100 QD1 ILE 33 - HG3 ARG 31 far 0 63 0 - 7.2-9.9 QD1 ILE 33 - HG LEU 62 far 0 83 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (8.43, 1.63, 26.84 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 63 + HG LEU 62 OK 100 100 100 100 2.1-4.6 6846=100, 6842/6832=72...(12) H ARG 31 + HG3 ARG 31 OK 84 84 100 100 2.9-4.2 6373=97, 6372/1.8=88...(16) H GLU 56 - HG LEU 62 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (7.71, 0.87, 24.35 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.8-4.2 6832/2.1=84, 4.7=68...(21) H LEU 62 + QD1 LEU 62 OK 47 47 100 100 3.1-3.5 6832/2.1=84, 4.7=68...(21) Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (4.14, 0.87, 24.35 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 99 100 100 99 2.2-3.2 1992=53, 1993/2.1=37...(28) HA LEU 62 + QD1 LEU 62 OK 47 47 100 99 3.8-4.1 3.9=53, 1992/2.1=35...(27) HA TYR 60 - QD1 LEU 62 poor 9 47 20 - 4.5-5.8 HA TYR 60 - QD2 LEU 62 far 0 100 0 - 5.6-7.2 HA ASP 73 - QD1 LEU 62 far 0 38 0 - 8.8-9.9 HA ASP 73 - QD2 LEU 62 far 0 90 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2023 from cnoeabs.peaks (1.74, 0.87, 24.35 ppm; 2.76 A): 4 out of 5 assignments used, quality = 1.00: HB3 LEU 62 + QD2 LEU 62 OK 99 100 100 99 2.2-3.1 3.1=68, 2015/2.1=32...(29) * HB2 LEU 62 + QD2 LEU 62 OK 99 100 100 99 2.2-3.2 3.1=68, 2015/2.1=32...(29) HB2 LEU 62 + QD1 LEU 62 OK 46 47 100 98 2.0-2.7 3.1=68, 2015/2.1=32...(29) HB3 LEU 62 + QD1 LEU 62 OK 46 47 100 98 2.0-2.7 3.1=68, 2015/2.1=32...(29) HB2 MET 76 - QD1 LEU 62 far 0 30 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2024 from cnoeabs.peaks (1.74, 0.87, 24.35 ppm; 2.76 A): 4 out of 5 assignments used, quality = 1.00: * HB3 LEU 62 + QD2 LEU 62 OK 99 100 100 99 2.2-3.1 3.1=68, 2016/2.1=32...(29) HB2 LEU 62 + QD2 LEU 62 OK 99 100 100 99 2.2-3.2 3.1=68, 2016/2.1=32...(29) HB3 LEU 62 + QD1 LEU 62 OK 46 47 100 98 2.0-2.7 3.1=68, 2016/2.1=32...(29) HB2 LEU 62 + QD1 LEU 62 OK 46 47 100 98 2.0-2.7 3.1=68, 2016/2.1=32...(29) HB2 MET 76 - QD1 LEU 62 far 0 31 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (1.63, 0.87, 24.35 ppm; 2.93 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 62 OK 47 47 100 100 2.1-2.1 2.1=100 HG2 ARG 66 - QD2 LEU 62 far 0 100 0 - 6.3-8.5 HG3 ARG 66 - QD2 LEU 62 far 0 100 0 - 6.4-9.2 HG2 ARG 66 - QD1 LEU 62 far 0 47 0 - 7.0-9.7 HG3 ARG 66 - QD1 LEU 62 far 0 47 0 - 7.2-9.9 HB3 MET 76 - QD1 LEU 62 far 0 47 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (0.87, 0.87, 24.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 QD1 LEU 62 + QD1 LEU 62 OK 32 32 - 100 Peak 2027 from cnoeabs.peaks (0.89, 0.87, 24.35 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 62 + QD2 LEU 62 OK 81 81 - 100 QD1 LEU 62 + QD1 LEU 62 OK 47 47 - 100 Reference assignment not found: QD1 LEU 62 - QD2 LEU 62 Peak 2028 from cnoeabs.peaks (8.43, 0.87, 24.35 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 63 + QD2 LEU 62 OK 100 100 100 100 3.4-4.8 6846/2.1=84, 6842/4.7=61...(11) H ARG 63 + QD1 LEU 62 OK 47 47 100 100 3.6-4.4 6846/2.1=84, 6842/4.7=61...(12) H GLU 56 - QD1 LEU 62 far 0 47 0 - 6.6-7.8 H GLU 56 - QD2 LEU 62 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (7.71, 0.89, 24.00 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.1-3.5 4.7=100 H LEU 62 + QD2 LEU 62 OK 47 47 100 100 3.8-4.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (4.14, 0.89, 24.00 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.8-4.1 3.9=65, 1992/2.1=39...(28) HA LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.2-3.2 3.9=65, 1993/2.1=41...(29) HA TYR 60 - QD1 LEU 62 poor 20 100 20 - 4.5-5.8 HA TYR 60 - QD2 LEU 62 far 0 47 0 - 5.6-7.2 HA ASP 73 - QD1 LEU 62 far 0 90 0 - 8.8-9.9 HA ASP 73 - QD2 LEU 62 far 0 38 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.74, 0.89, 24.00 ppm; 3.14 A): 4 out of 5 assignments used, quality = 1.00: * HB2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.7 3.1=100 HB3 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.7 3.1=100 HB2 LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.2-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.2-3.1 3.1=100 HB2 MET 76 - QD1 LEU 62 far 0 76 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (1.74, 0.89, 24.00 ppm; 3.14 A): 4 out of 5 assignments used, quality = 1.00: * HB3 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.7 3.1=100 HB2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.7 3.1=100 HB3 LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.2-3.1 3.1=100 HB2 LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.2-3.2 3.1=100 HB2 MET 76 - QD1 LEU 62 far 0 78 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2033 from cnoeabs.peaks (1.63, 0.89, 24.00 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.1-2.1 2.1=100 HG2 ARG 66 - QD2 LEU 62 far 0 47 0 - 6.3-8.5 HG3 ARG 66 - QD2 LEU 62 far 0 47 0 - 6.4-9.2 HG2 ARG 66 - QD1 LEU 62 far 0 100 0 - 7.0-9.7 HG3 ARG 66 - QD1 LEU 62 far 0 100 0 - 7.2-9.9 HB3 MET 76 - QD1 LEU 62 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (0.87, 0.89, 24.00 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: QD1 LEU 62 + QD1 LEU 62 OK 81 81 - 100 QD2 LEU 62 + QD2 LEU 62 OK 47 47 - 100 Reference assignment not found: QD2 LEU 62 - QD1 LEU 62 Peak 2035 from cnoeabs.peaks (0.89, 0.89, 24.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 QD2 LEU 62 + QD2 LEU 62 OK 32 32 - 100 Peak 2036 from cnoeabs.peaks (8.43, 0.89, 24.00 ppm; 5.92 A): 3 out of 4 assignments used, quality = 1.00: * H ARG 63 + QD1 LEU 62 OK 100 100 100 100 3.6-4.4 6846/2.1=100...(12) H ARG 63 + QD2 LEU 62 OK 47 47 100 100 3.4-4.8 6846/2.1=100...(12) H GLU 56 + QD1 LEU 62 OK 36 100 70 52 6.6-7.8 8370/8463=34...(3) H GLU 56 - QD2 LEU 62 far 0 47 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (8.43, 4.03, 59.02 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 63 + HA ARG 63 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (4.03, 4.03, 59.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 63 + HA ARG 63 OK 100 100 - 100 Peak 2039 from cnoeabs.peaks (1.98, 4.03, 59.02 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HA ARG 63 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ARG 63 + HA ARG 63 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 65 - HA ARG 63 far 0 65 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2040 from cnoeabs.peaks (1.98, 4.03, 59.02 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HA ARG 63 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 63 + HA ARG 63 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 ARG 65 - HA ARG 63 far 0 68 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (1.82, 4.03, 59.02 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 63 + HA ARG 63 OK 100 100 100 100 3.6-3.9 3.9=92, 1.8/2042=79...(22) Violated in 10 structures by 0.03 A. Peak 2042 from cnoeabs.peaks (1.70, 4.03, 59.02 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 63 + HA ARG 63 OK 100 100 100 100 2.9-3.9 3.9=79, 1.8/2041=68...(21) Violated in 8 structures by 0.03 A. Peak 2043 from cnoeabs.peaks (3.09, 4.03, 59.02 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + HA ARG 63 OK 100 100 100 100 5.0-5.2 5.1=100 HB3 TYR 60 - HA ARG 63 far 0 95 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (3.19, 4.03, 59.02 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + HA ARG 63 OK 100 100 100 100 4.2-4.6 5.1=100 HD3 ARG 65 + HA ARG 63 OK 81 100 100 81 4.2-6.6 6889/8487=60...(5) HD2 ARG 66 - HA ARG 63 far 0 100 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (7.34, 4.03, 59.02 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HA ARG 63 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (4.14, 1.98, 29.98 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HA TYR 60 + HB2 ARG 63 OK 99 100 100 99 3.8-5.3 8412/3.0=56, 1956=50...(12) HA TYR 60 + HB3 ARG 63 OK 99 100 100 99 3.6-5.0 8412/3.0=56, 1956=50...(12) HA LEU 62 - HB3 ARG 63 poor 20 100 20 - 5.6-6.4 HA LEU 62 - HB2 ARG 63 far 0 100 0 - 6.3-6.6 HA PRO 43 - HB2 GLU 13 far 0 67 0 - 6.3-9.8 HA ASP 73 - HB2 ARG 63 far 0 87 0 - 10.0-12.5 Violated in 8 structures by 0.03 A. Peak 2047 from cnoeabs.peaks (8.43, 1.98, 29.98 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: H ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.5-3.5 4.0=72, 6853/3.0=61...(16) * H ARG 63 + HB2 ARG 63 OK 100 100 100 100 3.0-3.6 4.0=72, 6853/3.0=61...(15) Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (4.03, 1.98, 29.98 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-2.6 3.0=100 HA ALA 61 - HB2 ARG 63 far 0 93 0 - 5.9-7.6 HA ALA 61 - HB3 ARG 63 far 0 93 0 - 6.6-7.4 HD3 PRO 11 - HB2 GLU 13 far 0 99 0 - 7.2-12.0 HA3 GLY 44 - HB2 GLU 13 far 0 87 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 Peak 2050 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 Reference assignment not found: HB3 ARG 63 - HB2 ARG 63 Peak 2051 from cnoeabs.peaks (1.82, 1.98, 29.98 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 36 - HB2 GLU 13 far 0 93 0 - 6.1-13.5 Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (1.70, 1.98, 29.98 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 42 - HB2 GLU 13 far 0 87 0 - 7.0-12.8 HB2 LYS 37 - HB2 GLU 13 far 0 61 0 - 8.8-15.4 Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (3.09, 1.98, 29.98 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.9-3.9 3.8=100 HD2 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.8-3.8 3.8=100 HB3 TYR 60 - HB2 ARG 63 far 9 95 10 - 5.2-7.6 HB3 TYR 60 - HB3 ARG 63 far 9 94 10 - 5.7-7.3 HD2 ARG 36 - HB2 GLU 13 far 4 72 5 - 3.8-13.0 Violated in 0 structures by 0.00 A. Peak 2054 from cnoeabs.peaks (3.19, 1.98, 29.98 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.1-3.1 3.8=100 HD3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.1-3.1 3.8=100 HD3 ARG 65 - HB2 ARG 63 far 10 100 10 - 5.7-8.3 HD3 ARG 36 - HB2 GLU 13 far 4 79 5 - 2.9-12.7 HD3 ARG 65 - HB3 ARG 63 far 0 100 0 - 6.3-8.7 HD2 ARG 66 - HB2 ARG 63 far 0 100 0 - 8.1-12.1 HD2 ARG 66 - HB3 ARG 63 far 0 100 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (7.34, 1.98, 29.98 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 64 + HB2 ARG 63 OK 100 100 100 100 3.2-4.3 6866/3.0=76, 4.7=76...(11) H GLU 64 + HB3 ARG 63 OK 100 100 100 100 4.0-4.4 6866/3.0=76, 4.7=76...(12) HE ARG 36 - HB2 GLU 13 far 5 94 5 - 4.0-15.0 H GLY 58 - HB3 ARG 63 far 0 73 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2056 from cnoeabs.peaks (4.14, 1.98, 29.98 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HA TYR 60 + HB3 ARG 63 OK 99 100 100 99 3.6-5.0 8412/3.0=56, 1957=50...(12) HA TYR 60 + HB2 ARG 63 OK 99 100 100 99 3.8-5.3 8412/3.0=56, 1957=50...(12) HA LEU 62 - HB3 ARG 63 poor 20 100 20 - 5.6-6.4 HA LEU 62 - HB2 ARG 63 far 0 100 0 - 6.3-6.6 HA PRO 43 - HB2 GLU 13 far 0 67 0 - 6.3-9.8 HA ASP 73 - HB2 ARG 63 far 0 87 0 - 10.0-12.5 Violated in 8 structures by 0.03 A. Peak 2057 from cnoeabs.peaks (8.43, 1.98, 29.98 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.5-3.5 4.0=72, 6853/3.0=61...(16) H ARG 63 + HB2 ARG 63 OK 100 100 100 100 3.0-3.6 4.0=72, 6853/3.0=61...(15) Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (4.03, 1.98, 29.98 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.3-2.9 3.0=100 HA ALA 61 - HB2 ARG 63 far 0 93 0 - 5.9-7.6 HA ALA 61 - HB3 ARG 63 far 0 93 0 - 6.6-7.4 HD3 PRO 11 - HB2 GLU 13 far 0 99 0 - 7.2-12.0 HA3 GLY 44 - HB2 GLU 13 far 0 87 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 100 100 - 100 Reference assignment not found: HB2 ARG 63 - HB3 ARG 63 Peak 2060 from cnoeabs.peaks (1.98, 1.98, 29.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HB3 ARG 63 OK 100 100 - 100 HB2 ARG 63 + HB2 ARG 63 OK 100 100 - 100 HB2 GLU 13 + HB2 GLU 13 OK 99 99 - 100 Peak 2061 from cnoeabs.peaks (1.82, 1.98, 29.98 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 36 - HB2 GLU 13 far 0 93 0 - 6.1-13.5 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (1.70, 1.98, 29.98 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 42 - HB2 GLU 13 far 0 87 0 - 7.0-12.8 HB2 LYS 37 - HB2 GLU 13 far 0 61 0 - 8.8-15.4 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (3.09, 1.98, 29.98 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.8-3.8 3.8=100 HD2 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.9-3.9 3.8=100 HB3 TYR 60 - HB2 ARG 63 far 9 94 10 - 5.2-7.6 HB3 TYR 60 - HB3 ARG 63 far 9 95 10 - 5.7-7.3 HD2 ARG 36 - HB2 GLU 13 far 4 72 5 - 3.8-13.0 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (3.19, 1.98, 29.98 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.1-3.1 3.8=100 HD3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.1-3.1 3.8=100 HD3 ARG 65 - HB2 ARG 63 far 10 100 10 - 5.7-8.3 HD3 ARG 36 - HB2 GLU 13 far 4 79 5 - 2.9-12.7 HD3 ARG 65 - HB3 ARG 63 far 0 100 0 - 6.3-8.7 HD2 ARG 66 - HB2 ARG 63 far 0 100 0 - 8.1-12.1 HD2 ARG 66 - HB3 ARG 63 far 0 100 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 2065 from cnoeabs.peaks (7.34, 1.98, 29.98 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 64 + HB3 ARG 63 OK 100 100 100 100 4.0-4.4 6866/3.0=76, 4.7=76...(12) H GLU 64 + HB2 ARG 63 OK 100 100 100 100 3.2-4.3 6866/3.0=76, 4.7=76...(11) HE ARG 36 - HB2 GLU 13 far 5 94 5 - 4.0-15.0 H GLY 58 - HB3 ARG 63 far 0 73 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (8.43, 1.82, 27.88 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.0-3.4 6852=100, 6853/1.8=93...(17) Violated in 0 structures by 0.00 A. Peak 2067 from cnoeabs.peaks (4.03, 1.82, 27.88 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 63 + HG2 ARG 63 OK 100 100 100 100 3.6-3.9 2041=100, 2042/1.8=80...(22) HA ALA 61 + HG2 ARG 63 OK 46 93 65 76 5.1-6.1 1978/6866=43...(8) Violated in 1 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (1.98, 1.82, 27.88 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 65 - HG2 ARG 63 far 0 65 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 2069 from cnoeabs.peaks (1.98, 1.82, 27.88 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 65 - HG2 ARG 63 far 0 68 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 2070 from cnoeabs.peaks (1.82, 1.82, 27.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 63 + HG2 ARG 63 OK 100 100 - 100 Peak 2071 from cnoeabs.peaks (1.70, 1.82, 27.88 ppm; 2.67 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 63 + HG2 ARG 63 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 80 - HG2 ARG 63 far 0 100 0 - 8.6-13.7 HB2 MET 76 - HG2 ARG 63 far 0 83 0 - 8.7-10.9 QB ALA 77 - HG2 ARG 63 far 0 63 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (3.09, 1.82, 27.88 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 TYR 60 + HG2 ARG 63 OK 92 95 100 98 3.5-5.4 2081/1.8=35, 3.0/8411=35...(18) Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (3.19, 1.82, 27.88 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 63 far 0 100 0 - 6.3-11.0 HD3 ARG 65 - HG2 ARG 63 far 0 100 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (7.34, 1.82, 27.88 ppm; 5.96 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HG2 ARG 63 OK 100 100 100 100 2.7-3.7 6866=100, 6867/1.8=100...(11) H GLY 58 - HG2 ARG 63 far 0 73 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (8.43, 1.70, 27.88 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 63 + HG3 ARG 63 OK 100 100 100 100 1.9-3.4 6853=100, 6852/1.8=98...(16) H GLU 56 - HG3 ARG 63 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2076 from cnoeabs.peaks (4.03, 1.70, 27.88 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.9-3.9 2042=100, 2041/1.8=72...(21) HA ALA 61 + HG3 ARG 63 OK 29 93 45 69 4.7-6.6 1978/6867=31...(7) Violated in 1 structures by 0.00 A. Peak 2077 from cnoeabs.peaks (1.98, 1.70, 27.88 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 65 - HG3 ARG 63 far 0 65 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (1.98, 1.70, 27.88 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ARG 65 - HG3 ARG 63 far 0 68 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 2079 from cnoeabs.peaks (1.82, 1.70, 27.88 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 63 + HG3 ARG 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 56 - HG3 ARG 63 far 0 83 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2080 from cnoeabs.peaks (1.70, 1.70, 27.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 63 + HG3 ARG 63 OK 100 100 - 100 Peak 2081 from cnoeabs.peaks (3.09, 1.70, 27.88 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TYR 60 + HG3 ARG 63 OK 84 95 90 98 4.2-6.2 3.0/8412=48, 2072/1.8=36...(19) Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (3.19, 1.70, 27.88 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 ARG 65 - HG3 ARG 63 far 0 100 0 - 5.4-9.4 HD2 ARG 66 - HG3 ARG 63 far 0 100 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (7.34, 1.70, 27.88 ppm; 6.30 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HG3 ARG 63 OK 100 100 100 100 2.5-4.4 6867=100, 6866/1.8=100...(11) H GLY 58 - HG3 ARG 63 far 0 73 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (8.43, 3.09, 43.54 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 63 + HD2 ARG 63 OK 100 100 100 100 3.4-4.9 6853/3.0=98, 6852/3.0=97...(14) H GLU 56 - HD2 ARG 63 far 0 100 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (4.03, 3.09, 43.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 63 + HD2 ARG 63 OK 100 100 100 100 5.0-5.2 5.1=94, 2042/3.0=89...(16) HA ALA 61 - HD2 ARG 63 far 9 93 10 - 6.4-8.0 Violated in 18 structures by 0.06 A. Peak 2086 from cnoeabs.peaks (1.98, 3.09, 43.54 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HD2 ARG 63 OK 99 100 100 99 2.9-3.9 3.8=88, 2095/1.8=38...(12) HB3 ARG 63 + HD2 ARG 63 OK 99 100 100 99 2.8-3.8 3.8=88, 2095/1.8=38...(12) HB2 ARG 65 - HD2 ARG 63 far 0 65 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2087 from cnoeabs.peaks (1.98, 3.09, 43.54 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HD2 ARG 63 OK 99 100 100 99 2.8-3.8 3.8=88, 2096/1.8=38...(12) HB2 ARG 63 + HD2 ARG 63 OK 99 100 100 99 2.9-3.9 3.8=88, 2096/1.8=38...(12) HB2 ARG 65 - HD2 ARG 63 far 0 68 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (1.82, 3.09, 43.54 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 63 + HD2 ARG 63 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 56 - HD2 ARG 63 far 0 83 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 2089 from cnoeabs.peaks (1.70, 3.09, 43.54 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 63 + HD2 ARG 63 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 80 - HD2 ARG 63 far 0 100 0 - 7.1-13.1 QB ALA 77 - HD2 ARG 63 far 0 63 0 - 7.7-10.6 HB2 MET 76 - HD2 ARG 63 far 0 83 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2090 from cnoeabs.peaks (3.09, 3.09, 43.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 63 + HD2 ARG 63 OK 100 100 - 100 Peak 2091 from cnoeabs.peaks (3.19, 3.09, 43.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + HD2 ARG 63 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 65 - HD2 ARG 63 far 0 100 0 - 7.3-10.9 HD2 ARG 66 - HD2 ARG 63 far 0 100 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 2093 from cnoeabs.peaks (8.43, 3.19, 43.54 ppm; 5.47 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 63 + HD3 ARG 63 OK 100 100 100 100 3.9-4.9 6853/3.0=98, 6852/3.0=98...(15) H ARG 31 + HD2 ARG 31 OK 79 79 100 100 2.4-5.7 6372/3.0=93, 6373/3.0=92...(16) H ARG 31 + HD3 ARG 31 OK 78 78 100 100 2.4-5.8 6372/3.0=93, 6373/3.0=92...(18) Violated in 0 structures by 0.00 A. Peak 2094 from cnoeabs.peaks (4.03, 3.19, 43.54 ppm; 4.39 A): 3 out of 8 assignments used, quality = 1.00: * HA ARG 63 + HD3 ARG 63 OK 100 100 100 100 4.2-4.6 2042/3.0=76, 2041/3.0=73...(16) HA THR 30 + HD2 ARG 31 OK 22 78 35 80 3.0-7.8 6366/6.0=36, 7659/3.5=30...(9) HA THR 30 + HD3 ARG 31 OK 22 77 35 80 3.0-8.1 6366/6.0=36, 7659/3.5=30...(8) HA2 GLY 32 - HD2 ARG 31 poor 16 79 20 - 5.0-8.3 HA2 GLY 32 - HD3 ARG 31 far 8 78 10 - 5.2-7.9 HA ALA 61 - HD3 ARG 63 far 0 93 0 - 7.4-8.5 HA ILE 33 - HD3 ARG 31 far 0 77 0 - 8.2-10.7 HA ILE 33 - HD2 ARG 31 far 0 78 0 - 8.2-10.4 Violated in 9 structures by 0.02 A. Peak 2095 from cnoeabs.peaks (1.98, 3.19, 43.54 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HD3 ARG 63 OK 98 100 100 98 2.1-3.1 3.8=77, 2086/1.8=34...(13) HB3 ARG 63 + HD3 ARG 63 OK 98 100 100 98 2.1-3.1 3.8=77, 2086/1.8=34...(13) HB2 ARG 65 - HD3 ARG 63 far 0 65 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (1.98, 3.19, 43.54 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HD3 ARG 63 OK 98 100 100 98 2.1-3.1 3.8=77, 2087/1.8=34...(13) HB2 ARG 63 + HD3 ARG 63 OK 98 100 100 98 2.1-3.1 3.8=77, 2087/1.8=34...(13) HB2 ARG 65 - HD3 ARG 63 far 0 68 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (1.82, 3.19, 43.54 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 29 - HD2 ARG 31 far 0 43 0 - 7.9-13.1 HG LEU 29 - HD3 ARG 31 far 0 42 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 2098 from cnoeabs.peaks (1.70, 3.19, 43.54 ppm; 3.17 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.5-2.9 3.0=100 HG2 ARG 31 + HD2 ARG 31 OK 73 73 100 100 2.3-3.0 3.0=100 HG2 ARG 31 + HD3 ARG 31 OK 72 72 100 100 2.3-3.0 3.0=100 HD3 LYS 80 - HD3 ARG 63 far 0 100 0 - 8.2-13.2 QB ALA 77 - HD3 ARG 63 far 0 63 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (3.09, 3.19, 43.54 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + HD3 ARG 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 60 - HD3 ARG 63 far 0 95 0 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (3.19, 3.19, 43.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + HD3 ARG 63 OK 100 100 - 100 HD2 ARG 31 + HD2 ARG 31 OK 79 79 - 100 HD3 ARG 31 + HD3 ARG 31 OK 78 78 - 100 Peak 2102 from cnoeabs.peaks (7.34, 4.33, 55.59 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HA GLU 64 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 58 - HA MET 27 far 0 39 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 2103 from cnoeabs.peaks (4.33, 4.33, 55.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 64 + HA GLU 64 OK 100 100 - 100 HA MET 27 + HA MET 27 OK 62 62 - 100 HA LYS 84 + HA LYS 84 OK 20 20 - 100 Peak 2104 from cnoeabs.peaks (2.39, 4.33, 55.59 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 64 + HA GLU 64 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 GLN 83 - HA LYS 84 far 5 35 15 - 4.1-7.2 HG2 GLN 83 - HA LYS 84 far 2 36 5 - 4.0-6.7 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (1.86, 4.33, 55.59 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 64 + HA GLU 64 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 84 + HA LYS 84 OK 31 31 100 100 2.3-3.0 3.0=100 HB3 ARG 66 - HA GLU 64 far 0 97 0 - 5.4-7.7 HG LEU 29 - HA MET 27 far 0 58 0 - 5.5-6.1 HB2 LEU 29 - HA MET 27 far 0 59 0 - 7.3-8.2 HB3 GLU 56 - HA LYS 84 far 0 30 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (2.28, 4.33, 55.59 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 64 + HA GLU 64 OK 100 100 100 100 2.3-3.7 2126=91, 1.8/2133=59...(10) HB3 MET 42 - HA LYS 84 far 0 39 0 - 8.2-14.5 HG2 GLU 56 - HA LYS 84 far 0 20 0 - 8.5-15.0 HG2 MET 42 - HA LYS 84 far 0 37 0 - 9.1-14.4 HG3 GLU 49 - HA LYS 84 far 0 36 0 - 9.4-14.1 Violated in 2 structures by 0.03 A. Peak 2107 from cnoeabs.peaks (2.52, 4.33, 55.59 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: * HG3 GLU 64 + HA GLU 64 OK 99 100 100 99 2.2-3.8 1.8/2106=68, 2133=65...(10) HG2 MET 27 + HA MET 27 OK 48 49 100 97 2.2-2.8 4.1=49, 1.8/826=31...(21) HG3 MET 27 + HA MET 27 OK 45 46 100 97 2.3-3.0 4.1=49, 1.8/818=31...(21) HG2 MET 59 - HA MET 27 far 0 56 0 - 8.6-14.2 HG2 MET 59 - HA GLU 64 far 0 96 0 - 9.2-12.2 HG3 MET 76 - HA GLU 64 far 0 93 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (8.10, 4.33, 55.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + HA GLU 64 OK 100 100 100 100 3.0-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (4.01, 2.39, 29.77 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * HA ALA 61 + HB2 GLU 64 OK 100 100 100 100 3.6-4.7 1979=100, 1978/6871=74...(12) HA ARG 63 + HB2 GLU 64 OK 92 93 100 99 6.4-6.5 3.6/6871=85, 8487/4.4=54...(7) Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (7.34, 2.39, 29.77 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HB2 GLU 64 OK 100 100 100 100 3.6-3.7 6871=100, 6872/1.8=93...(15) Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (4.33, 2.39, 29.77 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-2.6 3.0=100 HA VAL 69 - HB2 GLU 64 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (2.39, 2.39, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Peak 2113 from cnoeabs.peaks (1.86, 2.39, 29.77 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 66 - HB2 GLU 64 poor 19 97 20 - 3.9-6.4 HB3 GLU 72 - HB2 GLU 64 far 0 83 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (2.28, 2.39, 29.77 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2115 from cnoeabs.peaks (2.52, 2.39, 29.77 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 MET 76 - HB2 GLU 64 far 0 93 0 - 7.2-11.4 HG2 MET 59 - HB2 GLU 64 far 0 96 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 2116 from cnoeabs.peaks (8.10, 2.39, 29.77 ppm; 5.70 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + HB2 GLU 64 OK 100 100 100 100 4.2-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (4.01, 1.86, 29.77 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: * HA ALA 61 + HB3 GLU 64 OK 100 100 100 100 2.4-4.0 1979/1.8=69...(17) HA ARG 63 + HB3 GLU 64 OK 91 93 100 97 5.4-6.0 3.6/6872=80...(9) Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (7.34, 1.86, 29.77 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.4-2.7 6872=100, 6871/1.8=74...(17) H GLY 58 - HB3 GLU 64 far 0 73 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2119 from cnoeabs.peaks (4.33, 1.86, 29.77 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.6-3.0 3.0=100 HA VAL 69 - HB3 GLU 64 far 0 99 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (2.39, 1.86, 29.77 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 64 + HB3 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 72 - HB3 GLU 64 far 0 97 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (1.86, 1.86, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 Peak 2122 from cnoeabs.peaks (2.28, 1.86, 29.77 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (2.52, 1.86, 29.77 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 76 - HB3 GLU 64 far 0 93 0 - 6.9-11.0 HG2 MET 59 - HB3 GLU 64 far 0 96 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 2124 from cnoeabs.peaks (8.10, 1.86, 29.77 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + HB3 GLU 64 OK 100 100 100 100 3.5-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (7.34, 2.28, 37.10 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.3-3.9 6873=100, 6874/1.8=84...(12) H GLY 58 - HG2 GLU 64 far 0 73 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (4.33, 2.28, 37.10 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.3-3.7 2106=100, 2133/1.8=63...(10) HA VAL 69 - HG2 GLU 64 far 0 99 0 - 7.0-11.1 Violated in 2 structures by 0.02 A. Peak 2127 from cnoeabs.peaks (2.39, 2.28, 37.10 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 72 - HG2 GLU 64 far 0 97 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.86, 2.28, 37.10 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 66 - HG2 GLU 64 far 5 97 5 - 4.4-8.2 HB3 GLU 72 - HG2 GLU 64 far 0 83 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 2129 from cnoeabs.peaks (2.28, 2.28, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + HG2 GLU 64 OK 100 100 - 100 Peak 2130 from cnoeabs.peaks (2.52, 2.28, 37.10 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 64 + HG2 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 76 - HG2 GLU 64 far 0 93 0 - 7.4-11.3 HG2 MET 59 - HG2 GLU 64 far 0 96 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2132 from cnoeabs.peaks (7.34, 2.52, 37.10 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.5-3.7 6874=100, 6873/1.8=74...(14) H GLY 58 - HG3 GLU 64 far 0 73 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (4.33, 2.52, 37.10 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.2-3.8 2106/1.8=84, 4.1=76...(10) HA VAL 69 - HG3 GLU 64 far 0 99 0 - 7.5-10.4 Violated in 3 structures by 0.01 A. Peak 2134 from cnoeabs.peaks (2.39, 2.52, 37.10 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 72 - HG3 GLU 64 far 0 97 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.86, 2.52, 37.10 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 66 - HG3 GLU 64 far 5 97 5 - 3.9-7.9 HB3 GLU 72 - HG3 GLU 64 far 0 83 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (2.28, 2.52, 37.10 ppm; 2.62 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 64 + HG3 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (2.52, 2.52, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 64 + HG3 GLU 64 OK 100 100 - 100 Peak 2138 from cnoeabs.peaks (8.10, 2.52, 37.10 ppm; 5.97 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + HG3 GLU 64 OK 100 100 100 100 3.9-5.1 6882=100, 6875/6874=99...(9) Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (8.10, 3.84, 56.67 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + HA ARG 65 OK 100 100 100 100 2.3-2.3 6883=100, 6890/6893=39...(13) Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (3.84, 3.84, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 65 + HA ARG 65 OK 100 100 - 100 Peak 2141 from cnoeabs.peaks (1.95, 3.84, 56.67 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 65 + HA ARG 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 63 - HA ARG 65 far 0 65 0 - 7.2-7.6 HB3 ARG 63 - HA ARG 65 far 0 68 0 - 7.5-7.6 QE MET 59 - HA ARG 65 far 0 92 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 2142 from cnoeabs.peaks (2.06, 3.84, 56.67 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 65 + HA ARG 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (1.56, 3.84, 56.67 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 65 + HA ARG 65 OK 99 100 100 99 3.0-3.6 3.9=58, 3.0/2194=35...(19) HG3 ARG 65 + HA ARG 65 OK 99 100 100 99 2.5-3.9 3.9=58, 3.0/2194=35...(19) Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (1.56, 3.84, 56.67 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 65 + HA ARG 65 OK 99 100 100 99 2.5-3.9 3.9=58, 3.0/2194=35...(19) HG2 ARG 65 + HA ARG 65 OK 99 100 100 99 3.0-3.6 3.9=58, 3.0/2194=35...(19) Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (3.23, 3.84, 56.67 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 65 + HA ARG 65 OK 100 100 100 100 2.3-4.4 2185=98, 1.8/2194=80...(14) Violated in 4 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (3.19, 3.84, 56.67 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 65 + HA ARG 65 OK 100 100 100 100 2.3-4.2 2194=100, 1.8/2185=82...(18) HD2 ARG 66 - HA ARG 65 far 5 100 5 - 5.8-7.6 HD3 ARG 63 - HA ARG 65 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2147 from cnoeabs.peaks (8.20, 3.84, 56.67 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HA ARG 65 OK 100 100 100 100 2.3-2.8 6893=100, 6890/6883=64...(9) Violated in 0 structures by 0.00 A. Peak 2148 from cnoeabs.peaks (8.10, 1.95, 26.11 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 65 + HB2 ARG 65 OK 100 100 100 100 3.6-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (3.84, 1.95, 26.11 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2150 from cnoeabs.peaks (1.95, 1.95, 26.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 65 + HB2 ARG 65 OK 100 100 - 100 Peak 2151 from cnoeabs.peaks (2.06, 1.95, 26.11 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 65 + HB2 ARG 65 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (1.56, 1.95, 26.11 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (1.56, 1.95, 26.11 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (3.23, 1.95, 26.11 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.0-3.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 2155 from cnoeabs.peaks (3.19, 1.95, 26.11 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 65 + HB2 ARG 65 OK 100 100 100 100 2.0-3.7 3.4=100 HD2 ARG 66 - HB2 ARG 65 far 5 100 5 - 5.6-8.1 HD3 ARG 63 - HB2 ARG 65 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (8.20, 1.95, 26.11 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HB2 ARG 65 OK 100 100 100 100 4.2-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (8.10, 2.06, 26.11 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 65 + HB3 ARG 65 OK 100 100 100 100 3.6-4.0 4.0=100 H ALA 39 + HG LEU 41 OK 30 37 100 81 4.3-6.1 3.6/8988=44, 6535/5.3=27...(9) Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (3.84, 2.06, 26.11 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 86 - HG LEU 41 far 2 49 5 - 5.1-23.1 HB2 SER 86 - HG LEU 41 far 2 47 5 - 4.9-22.3 HA GLU 40 - HG LEU 41 far 0 38 0 - 5.2-6.1 HA GLN 71 - HG LEU 41 far 0 57 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2159 from cnoeabs.peaks (1.95, 2.06, 26.11 ppm; 2.73 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 75 - HG LEU 41 far 0 49 0 - 4.4-6.4 QE MET 82 - HG LEU 41 far 0 37 0 - 5.2-9.4 HG2 GLU 75 - HG LEU 41 far 0 61 0 - 5.8-8.0 HG3 PRO 43 - HG LEU 41 far 0 69 0 - 7.3-9.1 HB3 ARG 36 - HG LEU 41 far 0 40 0 - 8.0-9.1 HB2 ARG 63 - HB3 ARG 65 far 0 65 0 - 8.2-9.0 HG2 GLU 13 - HG LEU 41 far 0 56 0 - 8.3-15.1 HB2 GLU 13 - HG LEU 41 far 0 37 0 - 8.7-14.8 HB3 ARG 63 - HB3 ARG 65 far 0 68 0 - 8.9-9.4 HB VAL 81 - HG LEU 41 far 0 54 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (2.06, 2.06, 26.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 65 + HB3 ARG 65 OK 100 100 - 100 HG LEU 41 + HG LEU 41 OK 52 52 - 100 Peak 2161 from cnoeabs.peaks (1.56, 2.06, 26.11 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.3-2.7 2.9=100 HG3 ARG 36 - HG LEU 41 far 0 56 0 - 7.9-11.1 HB3 LEU 35 - HG LEU 41 far 0 42 0 - 8.0-10.0 HG2 ARG 36 - HG LEU 41 far 0 56 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2162 from cnoeabs.peaks (1.56, 2.06, 26.11 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.3-2.7 2.9=100 HG2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 36 - HG LEU 41 far 0 57 0 - 7.9-11.1 HB3 LEU 35 - HG LEU 41 far 0 40 0 - 8.0-10.0 HG2 ARG 36 - HG LEU 41 far 0 57 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (3.23, 2.06, 26.11 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.4-4.2 3.4=100 HD3 ARG 36 - HG LEU 41 far 0 57 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (3.19, 2.06, 26.11 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.6-4.0 3.4=100 HD2 ARG 66 - HB3 ARG 65 far 0 100 0 - 5.9-8.2 HD3 ARG 36 - HG LEU 41 far 0 46 0 - 8.4-11.8 HD3 ARG 63 - HB3 ARG 65 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (8.20, 2.06, 26.11 ppm; 5.87 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 66 + HB3 ARG 65 OK 100 100 100 100 4.1-4.5 4.3=100 HE22 GLN 71 - HG LEU 41 poor 15 35 85 51 5.8-7.5 ~7984=22, 8708/2.1=22...(5) H LYS 84 - HG LEU 41 far 0 66 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 2166 from cnoeabs.peaks (8.10, 1.56, 27.30 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-4.4 6883/3.9=55, 6884/2.9=54...(19) H ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.4-4.3 6883/3.9=55, 6884/2.9=54...(19) H ALA 39 - HG2 ARG 36 far 0 48 0 - 5.3-7.1 H ALA 39 - HG3 ARG 36 far 0 48 0 - 5.4-7.6 H GLU 14 - HG2 ARG 36 far 0 80 0 - 7.1-12.2 H ASP 18 - HG3 ARG 36 far 0 55 0 - 7.1-9.7 H GLU 14 - HG3 ARG 36 far 0 80 0 - 7.3-12.5 H ASP 18 - HG2 ARG 36 far 0 55 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (3.84, 1.56, 27.30 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 65 + HG3 ARG 65 OK 99 100 100 99 2.5-3.9 3.9=65, 2194/3.0=39...(19) * HA ARG 65 + HG2 ARG 65 OK 99 100 100 99 3.0-3.6 3.9=65, 2194/3.0=39...(19) HA GLU 40 - HG3 ARG 36 far 0 51 0 - 6.3-10.6 HA GLU 40 - HG2 ARG 36 far 0 51 0 - 6.4-10.2 HA GLN 71 - HG2 ARG 36 far 0 74 0 - 8.9-12.3 HA GLN 71 - HG3 ARG 36 far 0 74 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (1.95, 1.56, 27.30 ppm; 3.24 A): 4 out of 14 assignments used, quality = 1.00: * HB2 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 36 + HG2 ARG 36 OK 53 53 100 100 2.3-3.0 3.0=100 HB3 ARG 36 + HG3 ARG 36 OK 53 53 100 100 2.3-3.0 3.0=100 HG2 GLU 13 - HG2 ARG 36 far 4 72 5 - 4.4-12.3 HG2 GLU 13 - HG3 ARG 36 far 0 72 0 - 5.0-13.8 HB2 GLU 13 - HG3 ARG 36 far 0 48 0 - 5.0-13.2 HB2 GLU 13 - HG2 ARG 36 far 0 48 0 - 5.4-13.2 HB2 ARG 63 - HG2 ARG 65 far 0 65 0 - 6.0-8.2 HB2 ARG 63 - HG3 ARG 65 far 0 65 0 - 6.3-8.1 HB3 ARG 63 - HG3 ARG 65 far 0 68 0 - 6.4-8.9 HB3 ARG 63 - HG2 ARG 65 far 0 68 0 - 6.7-8.9 QE MET 59 - HG3 ARG 65 far 0 92 0 - 8.7-13.5 QE MET 59 - HG2 ARG 65 far 0 92 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (2.06, 1.56, 27.30 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-2.7 2.9=100 HG3 GLU 13 - HG2 ARG 36 far 4 80 5 - 4.3-11.4 HG3 GLU 13 - HG3 ARG 36 far 4 80 5 - 4.3-12.6 HB3 GLU 40 - HG3 ARG 36 far 3 64 5 - 4.8-10.5 HB3 GLU 40 - HG2 ARG 36 far 0 64 0 - 5.7-10.3 HB3 GLU 13 - HG3 ARG 36 far 0 51 0 - 6.0-14.1 HB3 GLU 13 - HG2 ARG 36 far 0 51 0 - 6.2-13.9 HG LEU 41 - HG3 ARG 36 far 0 68 0 - 7.9-11.1 HG LEU 41 - HG2 ARG 36 far 0 68 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 72 72 - 100 HG3 ARG 36 + HG3 ARG 36 OK 72 72 - 100 Peak 2171 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 74 74 - 100 HG3 ARG 36 + HG3 ARG 36 OK 74 74 - 100 Reference assignment not found: HG3 ARG 65 - HG2 ARG 65 Peak 2172 from cnoeabs.peaks (3.23, 1.56, 27.30 ppm; 3.03 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 74 74 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (3.19, 1.56, 27.30 ppm; 3.12 A): 4 out of 8 assignments used, quality = 1.00: * HD3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 60 60 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 60 60 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 100 0 - 6.4-9.7 HD2 ARG 66 - HG3 ARG 65 far 0 100 0 - 7.4-9.5 HD3 ARG 63 - HG2 ARG 65 far 0 100 0 - 7.8-10.5 HD3 ARG 63 - HG3 ARG 65 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (8.20, 1.56, 27.30 ppm; 4.81 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 66 + HG2 ARG 65 OK 100 100 100 100 4.8-5.9 4.8=99, 6893/3.9=78...(8) H ARG 66 + HG3 ARG 65 OK 100 100 100 100 4.8-6.0 4.8=99, 6893/3.9=78...(8) HE22 GLN 71 - HG3 ARG 36 far 0 46 0 - 7.1-9.9 HE22 GLN 71 - HG2 ARG 36 far 0 46 0 - 7.2-9.8 H LEU 20 - HG2 ARG 36 far 0 85 0 - 8.6-12.3 H LEU 20 - HG3 ARG 36 far 0 85 0 - 9.1-11.1 Violated in 4 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (8.10, 1.56, 27.30 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.4-4.3 6883/3.9=55, 6884/2.9=54...(19) H ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-4.4 6883/3.9=55, 6884/2.9=54...(19) H ALA 39 - HG2 ARG 36 far 0 50 0 - 5.3-7.1 H ALA 39 - HG3 ARG 36 far 0 50 0 - 5.4-7.6 H GLU 14 - HG2 ARG 36 far 0 81 0 - 7.1-12.2 H ASP 18 - HG3 ARG 36 far 0 57 0 - 7.1-9.7 H GLU 14 - HG3 ARG 36 far 0 81 0 - 7.3-12.5 H ASP 18 - HG2 ARG 36 far 0 57 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (3.84, 1.56, 27.30 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 65 + HG3 ARG 65 OK 99 100 100 99 2.5-3.9 3.9=65, 2194/3.0=39...(19) HA ARG 65 + HG2 ARG 65 OK 99 100 100 99 3.0-3.6 3.9=65, 2194/3.0=39...(19) HA GLU 40 - HG3 ARG 36 far 0 52 0 - 6.3-10.6 HA GLU 40 - HG2 ARG 36 far 0 52 0 - 6.4-10.2 HA GLN 71 - HG2 ARG 36 far 0 75 0 - 8.9-12.3 HA GLN 71 - HG3 ARG 36 far 0 75 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 2177 from cnoeabs.peaks (1.95, 1.56, 27.30 ppm; 3.24 A): 4 out of 14 assignments used, quality = 1.00: * HB2 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 ARG 36 + HG2 ARG 36 OK 55 55 100 100 2.3-3.0 3.0=100 HB3 ARG 36 + HG3 ARG 36 OK 55 55 100 100 2.3-3.0 3.0=100 HG2 GLU 13 - HG2 ARG 36 far 4 74 5 - 4.4-12.3 HG2 GLU 13 - HG3 ARG 36 far 0 74 0 - 5.0-13.8 HB2 GLU 13 - HG3 ARG 36 far 0 50 0 - 5.0-13.2 HB2 GLU 13 - HG2 ARG 36 far 0 50 0 - 5.4-13.2 HB2 ARG 63 - HG2 ARG 65 far 0 65 0 - 6.0-8.2 HB2 ARG 63 - HG3 ARG 65 far 0 65 0 - 6.3-8.1 HB3 ARG 63 - HG3 ARG 65 far 0 68 0 - 6.4-8.9 HB3 ARG 63 - HG2 ARG 65 far 0 68 0 - 6.7-8.9 QE MET 59 - HG3 ARG 65 far 0 92 0 - 8.7-13.5 QE MET 59 - HG2 ARG 65 far 0 92 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (2.06, 1.56, 27.30 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-2.7 2.9=100 HB3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 13 - HG2 ARG 36 far 4 81 5 - 4.3-11.4 HG3 GLU 13 - HG3 ARG 36 far 4 81 5 - 4.3-12.6 HB3 GLU 40 - HG3 ARG 36 far 3 66 5 - 4.8-10.5 HB3 GLU 40 - HG2 ARG 36 far 0 66 0 - 5.7-10.3 HB3 GLU 13 - HG3 ARG 36 far 0 52 0 - 6.0-14.1 HB3 GLU 13 - HG2 ARG 36 far 0 52 0 - 6.2-13.9 HG LEU 41 - HG3 ARG 36 far 0 70 0 - 7.9-11.1 HG LEU 41 - HG2 ARG 36 far 0 70 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 74 74 - 100 HG3 ARG 36 + HG3 ARG 36 OK 74 74 - 100 Reference assignment not found: HG2 ARG 65 - HG3 ARG 65 Peak 2180 from cnoeabs.peaks (1.56, 1.56, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 65 + HG3 ARG 65 OK 100 100 - 100 HG2 ARG 65 + HG2 ARG 65 OK 100 100 - 100 HG2 ARG 36 + HG2 ARG 36 OK 75 75 - 100 HG3 ARG 36 + HG3 ARG 36 OK 75 75 - 100 Peak 2181 from cnoeabs.peaks (3.23, 1.56, 27.30 ppm; 3.03 A): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 75 75 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2182 from cnoeabs.peaks (3.19, 1.56, 27.30 ppm; 3.12 A): 4 out of 8 assignments used, quality = 1.00: * HD3 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 61 61 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 61 61 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 100 0 - 6.4-9.7 HD2 ARG 66 - HG3 ARG 65 far 0 100 0 - 7.4-9.5 HD3 ARG 63 - HG2 ARG 65 far 0 100 0 - 7.8-10.5 HD3 ARG 63 - HG3 ARG 65 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (8.20, 1.56, 27.30 ppm; 4.81 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 66 + HG3 ARG 65 OK 100 100 100 100 4.8-6.0 4.8=99, 6893/3.9=78...(8) H ARG 66 + HG2 ARG 65 OK 100 100 100 100 4.8-5.9 4.8=99, 6893/3.9=78...(8) HE22 GLN 71 - HG3 ARG 36 far 0 48 0 - 7.1-9.9 HE22 GLN 71 - HG2 ARG 36 far 0 48 0 - 7.2-9.8 H LEU 20 - HG2 ARG 36 far 0 87 0 - 8.6-12.3 H LEU 20 - HG3 ARG 36 far 0 87 0 - 9.1-11.1 Violated in 4 structures by 0.00 A. Peak 2184 from cnoeabs.peaks (8.10, 3.23, 43.12 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 65 + HD2 ARG 65 OK 100 100 100 100 3.0-4.6 6888=100, 6889/1.8=85...(13) H ASP 18 - HD3 ARG 25 far 0 50 0 - 9.5-12.8 H ASP 18 - HD2 ARG 25 far 0 50 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (3.84, 3.23, 43.12 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.3-4.4 2145=100, 2146/1.8=73...(14) Violated in 1 structures by 0.00 A. Peak 2186 from cnoeabs.peaks (1.95, 3.23, 43.12 ppm; 3.61 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.0-3.7 3.4=100 HB2 ARG 63 - HD2 ARG 65 far 0 65 0 - 5.7-8.4 HB3 ARG 63 - HD2 ARG 65 far 0 68 0 - 6.1-8.8 HB3 HIS 4 - HD3 ARG 25 far 0 50 0 - 7.1-29.6 HB3 HIS 4 - HD2 ARG 25 far 0 50 0 - 8.5-31.3 QE MET 59 - HD2 ARG 65 far 0 92 0 - 9.5-13.2 HB VAL 69 - HD2 ARG 25 far 0 76 0 - 9.6-13.8 Violated in 12 structures by 0.01 A. Peak 2187 from cnoeabs.peaks (2.06, 3.23, 43.12 ppm; 3.61 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.4-4.2 3.4=100 HB3 ARG 25 + HD2 ARG 25 OK 48 48 100 100 2.2-3.9 3.8=89, ~685=26, ~676=26...(24) HB3 ARG 25 + HD3 ARG 25 OK 48 48 100 100 2.5-4.2 3.8=89, ~685=26, ~676=26...(24) HB3 LYS 26 - HD3 ARG 25 far 0 75 0 - 5.5-9.1 HB3 LYS 26 - HD2 ARG 25 far 0 75 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (1.56, 3.23, 43.12 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 35 - HD3 ARG 25 far 0 50 0 - 8.9-12.7 HB3 LEU 35 - HD2 ARG 25 far 0 50 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (1.56, 3.23, 43.12 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 35 - HD3 ARG 25 far 0 48 0 - 8.9-12.7 HB3 LEU 35 - HD2 ARG 25 far 0 48 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (3.23, 3.23, 43.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 65 + HD2 ARG 65 OK 100 100 - 100 HD3 ARG 25 + HD3 ARG 25 OK 81 81 - 100 HD2 ARG 25 + HD2 ARG 25 OK 81 81 - 100 Peak 2191 from cnoeabs.peaks (3.19, 3.23, 43.12 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 65 + HD2 ARG 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 3 - HD2 ARG 25 far 0 75 0 - 6.3-26.6 HB2 HIS 3 - HD3 ARG 25 far 0 75 0 - 6.4-26.2 HD2 ARG 66 - HD2 ARG 65 far 0 100 0 - 6.8-10.8 HD3 ARG 63 - HD2 ARG 65 far 0 100 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (8.10, 3.19, 43.12 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.7-4.8 6889=100, 6888/1.8=97...(21) H ARG 65 + HD2 ARG 66 OK 48 96 60 84 4.8-7.7 6890/5.9=61...(5) Violated in 0 structures by 0.00 A. Peak 2194 from cnoeabs.peaks (3.84, 3.19, 43.12 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.3-4.2 2146=82, 2145/1.8=74...(18) HA ARG 65 - HD2 ARG 66 far 0 96 0 - 5.8-7.6 HA3 GLY 58 - HD2 ARG 66 far 0 95 0 - 7.0-10.9 HA GLN 71 - HD2 ARG 66 far 0 83 0 - 9.2-12.1 Violated in 2 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (1.95, 3.19, 43.12 ppm; 3.70 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.0-3.7 3.4=100 HB2 ARG 65 - HD2 ARG 66 far 0 96 0 - 5.6-8.1 HB2 ARG 63 - HD3 ARG 65 far 0 65 0 - 5.7-8.3 HB3 ARG 63 - HD3 ARG 65 far 0 68 0 - 6.3-8.7 HB VAL 69 - HD2 ARG 66 far 0 92 0 - 7.8-10.6 HB2 ARG 63 - HD2 ARG 66 far 0 59 0 - 8.1-12.1 HB3 ARG 63 - HD2 ARG 66 far 0 61 0 - 8.5-12.4 QE MET 59 - HD3 ARG 65 far 0 92 0 - 8.6-13.1 HB VAL 69 - HD2 ARG 31 far 0 93 0 - 8.6-13.8 HB VAL 69 - HD3 ARG 31 far 0 93 0 - 8.6-14.1 QE MET 59 - HD2 ARG 66 far 0 85 0 - 9.5-12.5 HG2 GLU 75 - HD2 ARG 66 far 0 88 0 - 9.5-13.4 Violated in 7 structures by 0.01 A. Peak 2196 from cnoeabs.peaks (2.06, 3.19, 43.12 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.6-4.0 3.4=100 HB2 GLU 72 - HD2 ARG 66 far 0 91 0 - 5.5-9.1 HB3 ARG 65 - HD2 ARG 66 far 0 96 0 - 5.9-8.2 Violated in 3 structures by 0.01 A. Peak 2197 from cnoeabs.peaks (1.56, 3.19, 43.12 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 65 - HD2 ARG 66 far 0 96 0 - 6.4-9.7 HG3 ARG 65 - HD2 ARG 66 far 0 96 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (1.56, 3.19, 43.12 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 65 - HD2 ARG 66 far 0 96 0 - 6.4-9.7 HG3 ARG 65 - HD2 ARG 66 far 0 96 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (3.23, 3.19, 43.12 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 65 + HD3 ARG 65 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 65 - HD2 ARG 66 far 0 96 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (3.19, 3.19, 43.12 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 65 + HD3 ARG 65 OK 100 100 - 100 HD3 ARG 31 + HD3 ARG 31 OK 96 96 - 100 HD2 ARG 66 + HD2 ARG 66 OK 96 96 - 100 HD2 ARG 31 + HD2 ARG 31 OK 95 95 - 100 Peak 2202 from cnoeabs.peaks (8.20, 4.58, 55.02 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HA ARG 66 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 30 - HA ARG 66 far 0 71 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2203 from cnoeabs.peaks (4.58, 4.58, 55.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 Peak 2204 from cnoeabs.peaks (1.79, 4.58, 55.02 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 76 - HA ARG 66 far 0 100 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (1.87, 4.58, 55.02 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HA ARG 66 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 64 - HA ARG 66 far 5 97 5 - 5.2-7.6 Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (1.63, 4.58, 55.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 66 + HA ARG 66 OK 99 100 100 99 2.2-4.1 3.9=72, 6913/6910=35...(24) * HG2 ARG 66 + HA ARG 66 OK 99 100 100 99 2.2-3.9 3.9=72, 4.8/6910=34...(24) HG LEU 62 - HA ARG 66 far 0 100 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (1.63, 4.58, 55.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 66 + HA ARG 66 OK 99 100 100 99 2.2-4.1 3.9=72, 6914/6910=35...(24) HG2 ARG 66 + HA ARG 66 OK 99 100 100 99 2.2-3.9 3.9=72, 4.8/6910=34...(24) HG LEU 62 - HA ARG 66 far 0 100 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (8.25, 4.58, 55.02 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HA ARG 66 OK 100 100 100 100 2.3-2.8 6910=100, 6907/3.0=57...(13) Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (8.20, 1.79, 33.29 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.9-3.8 6901=100, 6907/2219=58...(14) H LYS 84 + HB2 LYS 84 OK 55 56 100 99 2.2-3.7 7212=90, 2866/1.8=39...(10) H GLY 52 - HB2 LYS 84 far 0 56 0 - 8.6-16.3 H THR 30 - HB2 ARG 66 far 0 71 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2212 from cnoeabs.peaks (4.58, 1.79, 33.29 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 82 - HB2 LYS 84 lone 4 58 45 17 4.7-8.2 3.6/8553=14, 8890/8897=1 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (1.79, 1.79, 33.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 HB2 LYS 84 + HB2 LYS 84 OK 49 49 - 100 Peak 2214 from cnoeabs.peaks (1.87, 1.79, 33.29 ppm; 2.40 A): 3 out of 6 assignments used, quality = 1.00: * HB3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 84 + HB2 LYS 84 OK 58 58 100 100 1.8-1.8 1.8=100 HB3 GLU 64 + HB2 ARG 66 OK 31 97 60 53 3.3-5.1 6902/6901=10...(11) HB3 GLU 56 - HB2 LYS 84 far 0 29 0 - 7.9-14.3 HB3 GLU 72 - HB2 ARG 66 far 0 98 0 - 8.4-11.7 HB2 HIS 4 - HB2 LYS 84 far 0 59 0 - 9.7-39.3 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (1.63, 1.79, 33.29 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HB2 ARG 66 far 0 100 0 - 6.3-9.6 HB3 MET 76 - HB2 ARG 66 far 0 100 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (1.63, 1.79, 33.29 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HB2 ARG 66 far 0 100 0 - 6.3-9.6 HB3 MET 76 - HB2 ARG 66 far 0 100 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (3.19, 1.79, 33.29 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.1-4.0 3.7=100 HD3 ARG 65 - HB2 ARG 66 far 0 100 0 - 6.4-8.4 HD3 ARG 63 - HB2 ARG 66 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2218 from cnoeabs.peaks (3.34, 1.79, 33.29 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (8.25, 1.79, 33.29 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HB2 ARG 66 OK 100 100 100 100 4.4-4.6 6911=96, 6912/1.8=94...(11) Violated in 20 structures by 0.50 A. Peak 2220 from cnoeabs.peaks (8.20, 1.87, 33.29 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.6-4.0 6901/1.8=84, 4.0=80...(13) H LYS 84 + HB3 LYS 84 OK 64 65 100 99 2.4-3.8 4.0=78, 7212/1.8=75...(10) H THR 30 - HB3 ARG 66 far 0 71 0 - 8.1-11.1 H GLY 52 - HB3 LYS 84 far 0 65 0 - 9.0-16.9 Violated in 0 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (4.58, 1.87, 33.29 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 82 - HB3 LYS 84 poor 17 67 25 - 4.4-8.8 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (1.79, 1.87, 33.29 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 84 + HB3 LYS 84 OK 58 58 100 100 1.8-1.8 1.8=100 QE MET 76 - HB3 ARG 66 far 0 100 0 - 6.5-12.7 QE MET 76 - HB3 LYS 84 far 0 68 0 - 7.2-13.2 HB3 GLU 49 - HB3 LYS 84 far 0 65 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (1.87, 1.87, 33.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 HB3 LYS 84 + HB3 LYS 84 OK 67 67 - 100 Peak 2224 from cnoeabs.peaks (1.63, 1.87, 33.29 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HB3 ARG 66 far 0 100 0 - 5.9-9.8 HB3 MET 76 - HB3 ARG 66 far 0 100 0 - 8.5-13.3 HB3 MET 76 - HB3 LYS 84 far 0 69 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (1.63, 1.87, 33.29 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HB3 ARG 66 far 0 100 0 - 5.9-9.8 HB3 MET 76 - HB3 ARG 66 far 0 100 0 - 8.5-13.3 HB3 MET 76 - HB3 LYS 84 far 0 69 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (3.19, 1.87, 33.29 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.5-4.0 3.7=100 HD3 ARG 65 - HB3 ARG 66 far 0 100 0 - 6.5-9.0 HD3 ARG 63 - HB3 ARG 66 far 0 100 0 - 9.1-12.2 HD3 ARG 31 - HB3 ARG 66 far 0 100 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (3.34, 1.87, 33.29 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.0-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (8.25, 1.87, 33.29 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HB3 ARG 66 OK 100 100 100 100 4.1-4.3 6912=100, 6910/3.0=81...(11) Violated in 20 structures by 0.27 A. Peak 2229 from cnoeabs.peaks (8.20, 1.63, 30.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.6-4.4 6901/3.0=75, 4.9=57...(16) H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.8-4.2 6901/3.0=75, 4.9=57...(16) H THR 30 - HG3 ARG 66 far 0 71 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (4.58, 1.63, 30.46 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-4.1 3.9=87, 6910/4.8=40...(24) * HA ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.9 3.9=87, 6910/4.8=40...(24) Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (1.79, 1.63, 30.46 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 76 - HG2 ARG 66 far 0 100 0 - 6.2-14.0 QE MET 76 - HG3 ARG 66 far 0 100 0 - 7.2-13.7 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.87, 1.63, 30.46 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 64 + HG2 ARG 66 OK 85 97 95 93 2.5-7.4 8997/3.9=32, 8505=29...(16) HB3 GLU 64 + HG3 ARG 66 OK 58 96 65 93 2.2-5.8 8997/3.9=32, 8505=29...(15) HB3 GLU 72 - HG3 ARG 66 far 0 98 0 - 8.7-12.6 HB3 GLU 72 - HG2 ARG 66 far 0 98 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 Peak 2234 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Reference assignment not found: HG3 ARG 66 - HG2 ARG 66 Peak 2235 from cnoeabs.peaks (3.19, 1.63, 30.46 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 65 - HG2 ARG 66 far 15 100 15 - 4.8-7.7 HD3 ARG 65 - HG3 ARG 66 far 0 100 0 - 5.4-9.3 HD3 ARG 63 - HG3 ARG 66 far 0 100 0 - 9.0-12.6 HD3 ARG 63 - HG2 ARG 66 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 2236 from cnoeabs.peaks (3.34, 1.63, 30.46 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (8.25, 1.63, 30.46 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 67 + HG2 ARG 66 OK 100 100 100 100 4.5-5.7 6912/3.0=81, 6910/3.9=71...(10) H VAL 67 + HG3 ARG 66 OK 100 100 100 100 4.5-5.7 6912/3.0=81, 6913=72...(10) Violated in 20 structures by 0.19 A. Peak 2238 from cnoeabs.peaks (8.20, 1.63, 30.46 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.8-4.2 6901/3.0=75, 4.9=58...(16) H ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.6-4.4 6901/3.0=75, 4.9=58...(16) H THR 30 - HG3 ARG 66 far 0 71 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (4.58, 1.63, 30.46 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-4.1 3.9=87, 6910/4.8=40...(24) HA ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.9 3.9=87, 6910/4.8=40...(24) Violated in 0 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (1.79, 1.63, 30.46 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 76 - HG2 ARG 66 far 0 100 0 - 6.2-14.0 QE MET 76 - HG3 ARG 66 far 0 100 0 - 7.2-13.7 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.87, 1.63, 30.46 ppm; 3.41 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 64 + HG2 ARG 66 OK 85 96 95 93 2.5-7.4 8997/3.9=31, 8505=29...(16) HB3 GLU 64 + HG3 ARG 66 OK 54 97 60 92 2.2-5.8 8997/3.9=31, 8505=29...(15) HB3 GLU 72 - HG3 ARG 66 far 0 98 0 - 8.7-12.6 HB3 GLU 72 - HG2 ARG 66 far 0 98 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Reference assignment not found: HG2 ARG 66 - HG3 ARG 66 Peak 2243 from cnoeabs.peaks (1.63, 1.63, 30.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Peak 2244 from cnoeabs.peaks (3.19, 1.63, 30.46 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 65 - HG2 ARG 66 far 15 100 15 - 4.8-7.7 HD3 ARG 65 - HG3 ARG 66 far 0 100 0 - 5.4-9.3 HD3 ARG 63 - HG3 ARG 66 far 0 100 0 - 9.0-12.6 HD3 ARG 63 - HG2 ARG 66 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (3.34, 1.63, 30.46 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (8.25, 1.63, 30.46 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 67 + HG3 ARG 66 OK 100 100 100 100 4.5-5.7 6912/3.0=82, 6914=72...(10) H VAL 67 + HG2 ARG 66 OK 100 100 100 100 4.5-5.7 6912/3.0=82, 6910/3.9=72...(10) Violated in 20 structures by 0.17 A. Peak 2249 from cnoeabs.peaks (1.79, 3.19, 42.96 ppm; 3.04 A): 5 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HD2 ARG 66 OK 89 100 100 89 2.1-4.0 3.7=55, 8525/2.9=24...(15) HB3 ARG 31 + HD3 ARG 31 OK 75 78 100 97 2.0-3.8 3.5=63, 954/3.0=26...(20) HB2 ARG 31 + HD3 ARG 31 OK 75 78 100 97 2.3-4.2 3.5=63, 954/3.0=26...(20) HB3 ARG 31 + HD2 ARG 31 OK 74 77 100 97 2.0-4.2 3.5=63, 954/3.0=26...(20) HB2 ARG 31 + HD2 ARG 31 OK 74 77 100 97 2.4-3.9 3.5=63, 954/3.0=26...(20) QE MET 76 - HD2 ARG 66 far 0 100 0 - 6.2-13.2 HB2 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.4-8.4 QE MET 76 - HD3 ARG 65 far 0 96 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (1.87, 3.19, 42.96 ppm; 3.98 A): 3 out of 12 assignments used, quality = 1.00: * HB3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.5-4.0 3.7=100 HB3 GLU 64 + HD2 ARG 66 OK 86 97 90 99 2.1-7.5 8997/2.9=55, ~8522=39...(17) HB3 GLU 64 + HD3 ARG 65 OK 22 90 35 70 4.8-8.0 6880/6889=36...(8) HB2 LEU 29 - HD2 ARG 31 far 0 59 0 - 5.5-10.6 HB2 LEU 29 - HD3 ARG 31 far 0 59 0 - 5.7-10.3 HB3 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.5-9.0 HB3 GLU 72 - HD2 ARG 66 far 0 98 0 - 6.7-10.1 HG LEU 29 - HD2 ARG 31 far 0 55 0 - 7.9-13.1 HG LEU 29 - HD3 ARG 31 far 0 56 0 - 8.0-12.9 HB2 GLN 71 - HD2 ARG 66 far 0 94 0 - 9.5-11.6 HB3 ARG 66 - HD3 ARG 31 far 0 78 0 - 9.7-19.0 HB2 GLN 71 - HD3 ARG 31 far 0 69 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (1.63, 3.19, 42.96 ppm; 2.88 A): 4 out of 9 assignments used, quality = 1.00: * HG2 ARG 66 + HD2 ARG 66 OK 93 100 100 93 2.3-3.0 3.0=89, ~8525=11...(10) HG3 ARG 66 + HD2 ARG 66 OK 93 100 100 93 2.4-3.0 3.0=89, ~8525=11...(10) HG3 ARG 31 + HD3 ARG 31 OK 73 75 100 97 2.3-3.0 3.0=91, 963/3.5=18...(16) HG3 ARG 31 + HD2 ARG 31 OK 72 74 100 97 2.3-3.0 3.0=91, 963/3.5=18...(16) HG2 ARG 66 - HD3 ARG 65 far 0 96 0 - 4.8-7.7 HG3 ARG 66 - HD3 ARG 65 far 0 96 0 - 5.4-9.3 HG LEU 62 - HD3 ARG 65 far 0 95 0 - 6.5-10.3 HG LEU 62 - HD2 ARG 66 far 0 100 0 - 8.0-11.3 HB3 MET 76 - HD2 ARG 66 far 0 100 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (1.63, 3.19, 42.96 ppm; 2.88 A): 4 out of 9 assignments used, quality = 1.00: * HG3 ARG 66 + HD2 ARG 66 OK 93 100 100 93 2.4-3.0 3.0=89, ~8525=11...(10) HG2 ARG 66 + HD2 ARG 66 OK 93 100 100 93 2.3-3.0 3.0=89, ~8525=11...(10) HG3 ARG 31 + HD3 ARG 31 OK 72 74 100 97 2.3-3.0 3.0=91, 963/3.5=18...(16) HG3 ARG 31 + HD2 ARG 31 OK 71 73 100 97 2.3-3.0 3.0=91, 963/3.5=18...(16) HG2 ARG 66 - HD3 ARG 65 far 0 96 0 - 4.8-7.7 HG3 ARG 66 - HD3 ARG 65 far 0 96 0 - 5.4-9.3 HG LEU 62 - HD3 ARG 65 far 0 96 0 - 6.5-10.3 HG LEU 62 - HD2 ARG 66 far 0 100 0 - 8.0-11.3 HB3 MET 76 - HD2 ARG 66 far 0 100 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 2253 from cnoeabs.peaks (3.19, 3.19, 42.96 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD3 ARG 65 + HD3 ARG 65 OK 96 96 - 100 HD3 ARG 31 + HD3 ARG 31 OK 77 77 - 100 HD2 ARG 31 + HD2 ARG 31 OK 76 76 - 100 Peak 2254 from cnoeabs.peaks (3.34, 3.19, 42.96 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HD3 ARG 65 far 0 96 0 - 7.0-9.4 HD3 ARG 66 - HD3 ARG 31 far 0 78 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (1.79, 3.34, 42.96 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.5 3.7=100 QE MET 76 - HD3 ARG 66 far 0 100 0 - 7.5-12.6 HB2 ARG 31 - HD3 ARG 66 far 0 100 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (1.87, 3.34, 42.96 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-3.9 3.7=100 HB3 GLU 64 + HD3 ARG 66 OK 53 97 55 99 2.7-7.5 8997/2.9=58, ~8522=42...(15) HB3 GLU 72 - HD3 ARG 66 far 0 98 0 - 7.2-10.9 HB2 GLN 71 - HD3 ARG 66 far 0 95 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2260 from cnoeabs.peaks (1.63, 3.34, 42.96 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HD3 ARG 66 far 0 100 0 - 8.3-11.3 HB3 MET 76 - HD3 ARG 66 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (1.63, 3.34, 42.96 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HD3 ARG 66 far 0 100 0 - 8.3-11.3 HB3 MET 76 - HD3 ARG 66 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (3.19, 3.34, 42.96 ppm; 2.81 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 65 - HD3 ARG 66 far 0 100 0 - 7.0-9.4 HD3 ARG 31 - HD3 ARG 66 far 0 100 0 - 9.6-17.3 HD3 ARG 63 - HD3 ARG 66 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (3.34, 3.34, 42.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 Peak 2264 from cnoeabs.peaks (8.25, 3.34, 42.96 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HD3 ARG 66 OK 100 100 100 100 5.7-6.2 6912/3.7=98, 2219/3.7=90...(7) Violated in 19 structures by 0.08 A. Peak 2265 from cnoeabs.peaks (8.25, 3.89, 62.97 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HA VAL 67 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (3.89, 3.89, 62.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + HA VAL 67 OK 100 100 - 100 Peak 2267 from cnoeabs.peaks (1.90, 3.89, 62.97 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 67 + HA VAL 67 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 59 - HA VAL 67 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (0.59, 3.89, 62.97 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + HA VAL 67 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (0.80, 3.89, 62.97 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + HA VAL 67 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2270 from cnoeabs.peaks (7.50, 3.89, 62.97 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 68 + HA VAL 67 OK 100 100 100 100 3.5-3.5 3.6=100 H PHE 74 - HA VAL 67 far 0 76 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2271 from cnoeabs.peaks (8.25, 1.90, 32.10 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HB VAL 67 OK 100 100 100 100 2.5-2.8 6918=100, 6920/2.1=79...(5) Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (3.89, 1.90, 32.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + HB VAL 67 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (1.90, 1.90, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 67 + HB VAL 67 OK 100 100 - 100 Peak 2274 from cnoeabs.peaks (0.59, 1.90, 32.10 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + HB VAL 67 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (0.80, 1.90, 32.10 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + HB VAL 67 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (7.50, 1.90, 32.10 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 68 + HB VAL 67 OK 100 100 100 100 2.6-3.0 6925=100, 6921/6918=69...(12) Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (8.25, 0.59, 20.57 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + QG1 VAL 67 OK 100 100 100 100 3.7-3.8 6919=100, 6920/2.1=90...(5) Violated in 0 structures by 0.00 A. Peak 2278 from cnoeabs.peaks (3.89, 0.59, 20.57 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + QG1 VAL 67 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.90, 0.59, 20.57 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 67 + QG1 VAL 67 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG1 VAL 67 far 0 100 0 - 9.5-11.9 HB ILE 33 - QG1 VAL 67 far 0 100 0 - 9.5-10.8 HB2 ARG 25 - QG1 VAL 67 far 0 83 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (0.59, 0.59, 20.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + QG1 VAL 67 OK 100 100 - 100 Peak 2281 from cnoeabs.peaks (0.80, 0.59, 20.57 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + QG1 VAL 67 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (7.50, 0.59, 20.57 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 68 + QG1 VAL 67 OK 100 100 100 100 3.1-3.9 4.3=100 H PHE 74 - QG1 VAL 67 far 0 76 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (8.25, 0.80, 20.29 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + QG2 VAL 67 OK 100 100 100 100 1.9-2.3 6920=100, 6918/2.1=74...(5) Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (3.89, 0.80, 20.29 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 67 + QG2 VAL 67 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (1.90, 0.80, 20.29 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 67 + QG2 VAL 67 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 VAL 67 far 0 100 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (0.59, 0.80, 20.29 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 67 + QG2 VAL 67 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (0.80, 0.80, 20.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 67 + QG2 VAL 67 OK 100 100 - 100 Peak 2288 from cnoeabs.peaks (7.50, 0.80, 20.29 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 68 + QG2 VAL 67 OK 100 100 100 100 3.8-3.9 6927=100, 6925/2.1=90...(12) Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (7.50, 5.08, 54.93 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 68 + HA HIS 68 OK 100 100 100 100 2.8-2.9 3.0=100 H PHE 74 - HA HIS 68 far 0 76 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2290 from cnoeabs.peaks (5.08, 5.08, 54.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 68 + HA HIS 68 OK 100 100 - 100 Peak 2291 from cnoeabs.peaks (2.89, 5.08, 54.93 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HB2 HIS 68 + HA HIS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 HIS 68 + HA HIS 68 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ASP 73 - HA HIS 68 far 0 100 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (2.89, 5.08, 54.93 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HB3 HIS 68 + HA HIS 68 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 HIS 68 + HA HIS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 73 - HA HIS 68 far 0 100 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (6.81, 5.08, 54.93 ppm; 5.94 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 68 + HA HIS 68 OK 100 100 100 100 2.6-4.7 4.7=100 HD21 ASN 28 + HA HIS 68 OK 73 73 100 100 2.7-6.5 1.7/7600=96, 3.5/7597=94...(12) Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (8.56, 5.08, 54.93 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + HA HIS 68 OK 100 100 100 100 2.1-2.5 6936=100, 2322/8631=26...(12) Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (7.50, 2.89, 31.45 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * H HIS 68 + HB2 HIS 68 OK 96 100 100 96 2.2-3.6 4.0=81, 6930/1.8=43...(12) H HIS 68 + HB3 HIS 68 OK 96 100 100 96 2.6-3.6 4.0=81, 6929/1.8=43...(12) H PHE 74 - HB2 HIS 68 far 0 76 0 - 8.9-10.4 H PHE 74 - HB3 HIS 68 far 0 76 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2297 from cnoeabs.peaks (5.08, 2.89, 31.45 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 68 + HB2 HIS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 68 + HB3 HIS 68 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 Peak 2299 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 Reference assignment not found: HB3 HIS 68 - HB2 HIS 68 Peak 2300 from cnoeabs.peaks (6.81, 2.89, 31.45 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: * HD2 HIS 68 + HB2 HIS 68 OK 100 100 100 100 2.8-4.0 3.9=100 HD2 HIS 68 + HB3 HIS 68 OK 100 100 100 100 2.7-3.9 3.9=100 HD21 ASN 28 + HB3 HIS 68 OK 24 73 35 93 1.9-8.8 ~7600=38, 7599/3.0=34...(12) HD21 ASN 28 - HB2 HIS 68 far 4 73 5 - 3.6-8.6 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (8.56, 2.89, 31.45 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: H VAL 69 + HB3 HIS 68 OK 99 100 100 99 3.7-4.6 6936/3.0=79, 4.6=62...(17) * H VAL 69 + HB2 HIS 68 OK 99 100 100 99 3.5-4.6 6936/3.0=79, 4.6=62...(17) Violated in 0 structures by 0.00 A. Peak 2303 from cnoeabs.peaks (7.50, 2.89, 31.45 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: H HIS 68 + HB2 HIS 68 OK 96 100 100 96 2.2-3.6 4.0=81, 6930/1.8=43...(12) * H HIS 68 + HB3 HIS 68 OK 96 100 100 96 2.6-3.6 4.0=81, 6929/1.8=43...(12) H PHE 74 - HB2 HIS 68 far 0 76 0 - 8.9-10.4 H PHE 74 - HB3 HIS 68 far 0 76 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (5.08, 2.89, 31.45 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 68 + HB3 HIS 68 OK 100 100 100 100 2.4-2.7 3.0=100 HA HIS 68 + HB2 HIS 68 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2305 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 Reference assignment not found: HB2 HIS 68 - HB3 HIS 68 Peak 2306 from cnoeabs.peaks (2.89, 2.89, 31.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 68 + HB3 HIS 68 OK 100 100 - 100 HB2 HIS 68 + HB2 HIS 68 OK 100 100 - 100 Peak 2307 from cnoeabs.peaks (6.81, 2.89, 31.45 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: * HD2 HIS 68 + HB3 HIS 68 OK 100 100 100 100 2.7-3.9 3.9=100 HD2 HIS 68 + HB2 HIS 68 OK 100 100 100 100 2.8-4.0 3.9=100 HD21 ASN 28 + HB3 HIS 68 OK 24 73 35 93 1.9-8.8 ~7600=38, 7599/3.0=34...(12) HD21 ASN 28 - HB2 HIS 68 far 4 73 5 - 3.6-8.6 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (8.56, 2.89, 31.45 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 69 + HB3 HIS 68 OK 99 100 100 99 3.7-4.6 6936/3.0=79, 4.6=62...(17) H VAL 69 + HB2 HIS 68 OK 99 100 100 99 3.5-4.6 6936/3.0=79, 4.6=62...(17) Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (8.56, 4.33, 61.49 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + HA VAL 69 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (4.33, 4.33, 61.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + HA VAL 69 OK 100 100 - 100 Peak 2312 from cnoeabs.peaks (1.94, 4.33, 61.49 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 69 + HA VAL 69 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 59 - HA VAL 69 far 0 99 0 - 8.7-11.2 HG2 GLU 75 - HA VAL 69 far 0 78 0 - 8.7-11.5 HB2 GLU 56 - HA VAL 69 far 0 81 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (0.97, 4.33, 61.49 ppm; 3.04 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 69 + HA VAL 69 OK 99 100 100 99 2.4-2.5 3.2=86, 2322/3.0=41...(17) QG1 VAL 69 + HA VAL 69 OK 81 83 100 98 2.2-2.4 3.2=86, 2333/6948=34...(14) QD1 LEU 29 - HA VAL 69 far 0 76 0 - 6.8-8.0 HG13 ILE 38 - HA VAL 69 far 0 90 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 2314 from cnoeabs.peaks (0.95, 4.33, 61.49 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 69 + HA VAL 69 OK 100 100 100 100 2.2-2.4 3.2=97, 2333/6948=44...(15) QG2 VAL 69 + HA VAL 69 OK 83 83 100 100 2.4-2.5 3.2=97, 2322/3.0=37...(15) Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (9.72, 4.33, 61.49 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + HA VAL 69 OK 100 100 100 100 2.1-2.2 6948=100, 2333/3.2=41...(10) Violated in 0 structures by 0.00 A. Peak 2316 from cnoeabs.peaks (8.56, 1.94, 32.83 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HB VAL 69 OK 100 100 100 100 2.6-2.8 6942=100, 2322/2.1=72...(14) H LEU 35 - HB VAL 69 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (4.33, 1.94, 32.83 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 69 + HB VAL 69 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 24 + HB VAL 69 OK 39 83 80 58 4.5-6.0 7625/7645=35, ~9002=12...(6) HA LYS 84 - HB3 LYS 80 far 4 85 5 - 5.4-10.5 HA MET 27 - HB VAL 69 far 0 98 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (1.94, 1.94, 32.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 69 + HB VAL 69 OK 100 100 - 100 HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 2319 from cnoeabs.peaks (0.97, 1.94, 32.83 ppm; 2.79 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 69 + HB VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 69 + HB VAL 69 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 29 - HB VAL 69 far 0 76 0 - 4.5-5.6 QG1 VAL 81 - HB3 LYS 80 far 0 94 0 - 5.5-6.6 HG13 ILE 38 - HB VAL 69 far 0 90 0 - 7.3-9.0 QG1 VAL 69 - HB3 LYS 80 far 0 83 0 - 9.1-9.9 QG1 VAL 50 - HB3 LYS 80 far 0 87 0 - 9.8-11.2 QG1 VAL 50 - HB VAL 69 far 0 87 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (0.95, 1.94, 32.83 ppm; 2.82 A): 3 out of 5 assignments used, quality = 1.00: * QG1 VAL 69 + HB VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 69 + HB VAL 69 OK 83 83 100 100 2.1-2.1 2.1=100 QG2 VAL 81 + HB3 LYS 80 OK 76 92 95 87 3.1-4.4 2743/2657=30...(19) QG1 VAL 81 - HB3 LYS 80 far 0 99 0 - 5.5-6.6 QG1 VAL 69 - HB3 LYS 80 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (9.72, 1.94, 32.83 ppm; 6.21 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + HB VAL 69 OK 100 100 100 100 4.0-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (8.56, 0.97, 21.93 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + QG2 VAL 69 OK 100 100 100 100 1.9-2.3 6942/2.1=75, 4.0=67...(21) H LEU 35 - QG2 VAL 69 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (4.33, 0.97, 21.93 ppm; 3.50 A): 3 out of 4 assignments used, quality = 1.00: * HA VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.4-2.5 3.2=100 HA MET 27 + QG2 VAL 69 OK 56 98 70 82 4.5-5.1 6314/7584=43...(8) HB2 SER 24 + QG2 VAL 69 OK 21 83 50 51 3.8-6.0 2317/2.1=15...(9) HA GLU 64 - QG2 VAL 69 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (1.94, 0.97, 21.93 ppm; 3.22 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 59 - QG2 VAL 69 far 0 99 0 - 6.3-8.1 HB2 GLU 56 - QG2 VAL 69 far 0 81 0 - 7.6-8.9 HG2 GLU 75 - QG2 VAL 69 far 0 78 0 - 8.6-11.0 HB2 ARG 25 - QG2 VAL 69 far 0 78 0 - 9.1-10.4 HB2 ARG 65 - QG2 VAL 69 far 0 98 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (0.97, 0.97, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 69 + QG2 VAL 69 OK 100 100 - 100 Peak 2326 from cnoeabs.peaks (0.95, 0.97, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 69 + QG2 VAL 69 OK 83 83 - 100 Reference assignment not found: QG1 VAL 69 - QG2 VAL 69 Peak 2327 from cnoeabs.peaks (9.72, 0.97, 21.93 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + QG2 VAL 69 OK 100 100 100 100 4.0-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 2328 from cnoeabs.peaks (8.56, 0.95, 22.71 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + QG1 VAL 69 OK 100 100 100 100 3.7-3.8 4.0=100 H LEU 35 - QG1 VAL 69 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 2329 from cnoeabs.peaks (4.33, 0.95, 22.71 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.2-2.4 3.2=100 HB2 SER 24 - QG1 VAL 69 poor 13 83 35 46 4.1-6.3 7518/8615=18...(7) HA LYS 84 - QG2 VAL 81 far 0 41 0 - 6.0-9.7 HA MET 27 - QG1 VAL 69 far 0 98 0 - 6.3-7.4 HB3 SER 46 - QG2 VAL 81 far 0 35 0 - 9.2-10.9 HA GLU 64 - QG1 VAL 69 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.94, 0.95, 22.71 ppm; 2.99 A): 4 out of 14 assignments used, quality = 1.00: * HB VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 81 + QG2 VAL 81 OK 52 52 100 100 2.1-2.1 2.1=100 HB3 LYS 80 + QG2 VAL 81 OK 49 56 100 89 3.1-4.4 2320=29, 1.8/8877=29...(19) HB2 GLU 56 + QG2 VAL 81 OK 31 38 100 81 3.4-4.0 3.0/8321=21, 3.0/8320=18...(15) QE MET 82 - QG2 VAL 81 far 0 41 0 - 5.1-6.3 QE MET 59 - QG2 VAL 81 far 0 54 0 - 5.3-8.7 QE MET 59 - QG1 VAL 69 far 0 99 0 - 6.3-8.7 HG2 GLU 75 - QG1 VAL 69 far 0 78 0 - 6.4-8.5 HB2 GLU 56 - QG1 VAL 69 far 0 81 0 - 6.5-7.8 HG2 GLU 75 - QG2 VAL 81 far 0 37 0 - 8.5-10.1 HB3 LYS 80 - QG1 VAL 69 far 0 100 0 - 9.1-9.9 HG3 PRO 43 - QG2 VAL 81 far 0 48 0 - 9.6-12.2 HB2 ARG 25 - QG1 VAL 69 far 0 78 0 - 9.7-11.7 HB VAL 81 - QG1 VAL 69 far 0 98 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (0.97, 0.95, 22.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 69 + QG1 VAL 69 OK 83 83 - 100 Reference assignment not found: QG2 VAL 69 - QG1 VAL 69 Peak 2332 from cnoeabs.peaks (0.95, 0.95, 22.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 69 + QG1 VAL 69 OK 100 100 - 100 QG2 VAL 81 + QG2 VAL 81 OK 46 46 - 100 Peak 2333 from cnoeabs.peaks (9.72, 0.95, 22.71 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.99: * H THR 70 + QG1 VAL 69 OK 99 100 100 99 2.3-3.3 6948/3.2=62, 4.3=58...(15) Violated in 0 structures by 0.00 A. Peak 2334 from cnoeabs.peaks (9.72, 4.79, 60.15 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + HA THR 70 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (4.79, 4.79, 60.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 70 + HA THR 70 OK 100 100 - 100 Peak 2336 from cnoeabs.peaks (4.77, 4.79, 60.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HA THR 70 + HA THR 70 OK 68 68 - 100 Reference assignment not found: HB THR 70 - HA THR 70 Peak 2337 from cnoeabs.peaks (1.26, 4.79, 60.15 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * QG2 THR 70 + HA THR 70 OK 100 100 100 100 2.4-2.5 3.2=100 QG2 THR 30 + HA THR 70 OK 84 85 100 99 1.9-2.8 2.1/9019=84, 4.0/9013=60...(12) HG2 LYS 37 - HA THR 70 far 0 90 0 - 9.4-12.7 QG2 VAL 78 - HA THR 70 far 0 87 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (9.12, 4.79, 60.15 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HA THR 70 OK 100 100 100 100 2.3-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 2339 from cnoeabs.peaks (9.72, 4.77, 72.48 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * H THR 70 + HB THR 70 OK 100 100 100 100 3.6-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (4.79, 4.77, 72.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB THR 70 + HB THR 70 OK 68 68 - 100 Reference assignment not found: HA THR 70 - HB THR 70 Peak 2341 from cnoeabs.peaks (4.77, 4.77, 72.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 70 + HB THR 70 OK 100 100 - 100 Peak 2342 from cnoeabs.peaks (1.26, 4.77, 72.48 ppm; 6.23 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 70 + HB THR 70 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 30 + HB THR 70 OK 84 85 100 99 2.1-4.1 ~9019=81, 2337/3.0=44...(14) HG2 LYS 37 - HB THR 70 far 0 90 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (9.12, 4.77, 72.48 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HB THR 70 OK 100 100 100 100 1.9-2.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (9.72, 1.26, 21.66 ppm; 3.37 A): 2 out of 2 assignments used, quality = 0.98: * H THR 70 + QG2 THR 70 OK 95 100 100 95 2.0-2.8 6954=63, 6948/8652=36...(14) H THR 70 + QG2 THR 30 OK 60 85 85 84 3.4-5.2 6954=37, ~9019=25...(13) Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (4.79, 1.26, 21.66 ppm; 2.92 A): 4 out of 6 assignments used, quality = 0.99: * HA THR 70 + QG2 THR 70 OK 90 100 100 90 2.4-2.5 3.2=75, 3.0/6954=26...(8) HB THR 70 + QG2 THR 70 OK 68 68 100 100 2.1-2.1 2.1=100 HA THR 70 + QG2 THR 30 OK 66 85 100 78 1.9-2.8 9019/2.1=38, 9013/4.0=25...(10) HB THR 70 + QG2 THR 30 OK 30 51 100 58 2.1-4.1 ~9019=17, 3.0/2337=12...(10) HA ASN 34 - QG2 THR 30 far 0 53 0 - 5.7-8.2 HA ASN 34 - QG2 THR 70 far 0 71 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2346 from cnoeabs.peaks (4.77, 1.26, 21.66 ppm; 2.83 A): 5 out of 7 assignments used, quality = 1.00: * HB THR 70 + QG2 THR 70 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 70 + QG2 THR 70 OK 57 68 100 83 2.4-2.5 3.2=68, 3.0/6954=24...(6) HB THR 70 + QG2 THR 30 OK 49 85 100 57 2.1-4.1 ~9019=15, 3.0/2337=11...(11) HA THR 70 + QG2 THR 30 OK 27 51 100 53 1.9-2.8 3.0/2344=14, 3.6/6960=13...(10) HA LEU 29 + QG2 THR 30 OK 24 68 65 54 3.5-4.5 6354/4.0=25, 3.9/7644=23...(8) HA LEU 29 - QG2 THR 70 far 0 87 0 - 4.6-6.2 HA SER 24 - QG2 THR 30 far 0 45 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (1.26, 1.26, 21.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 70 + QG2 THR 70 OK 100 100 - 100 QG2 THR 30 + QG2 THR 30 OK 66 66 - 100 Peak 2348 from cnoeabs.peaks (9.12, 1.26, 21.66 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 71 + QG2 THR 70 OK 99 100 100 99 3.6-4.0 4.0=88, 6959/2.1=51...(13) H GLN 71 + QG2 THR 30 OK 80 85 100 95 2.4-3.7 6960=44, 7677/2.1=38...(16) Violated in 0 structures by 0.00 A. Peak 2349 from cnoeabs.peaks (9.12, 3.83, 59.40 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HA GLN 71 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (3.83, 3.83, 59.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 Peak 2351 from cnoeabs.peaks (1.88, 3.83, 59.40 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 71 + HA GLN 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 33 + HA GLN 71 OK 24 81 30 100 4.6-6.0 3.2/8682=57, 2.1/8697=48...(27) HB3 GLU 72 - HA GLN 71 far 0 100 0 - 6.0-6.6 QE MET 42 - HA GLN 71 far 0 63 0 - 9.0-10.6 HB3 ARG 66 - HA GLN 71 far 0 95 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (2.35, 3.83, 59.40 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HA GLN 71 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (2.23, 3.83, 59.40 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.6-3.8 3.9=92, 6964/3.0=52...(15) HG2 GLU 72 - HA GLN 71 far 4 78 5 - 5.2-7.3 HB VAL 78 - HA GLN 71 far 0 100 0 - 8.9-10.2 Violated in 1 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (2.47, 3.83, 59.40 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 71 + HA GLN 71 OK 100 100 100 100 2.6-3.9 3.9=100 HG CYS 54 - HA GLN 71 far 0 57 0 - 9.3-14.7 HB VAL 53 - HA GLN 71 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (6.51, 3.83, 59.40 ppm; 5.98 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HA GLN 71 OK 100 100 100 100 4.0-5.8 5.4=100 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (8.18, 3.83, 59.40 ppm; 5.92 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 71 + HA GLN 71 OK 100 100 100 100 2.5-5.1 5.4=100 H THR 30 + HA GLN 71 OK 99 100 100 99 6.0-6.8 7646/8682=95...(9) Violated in 0 structures by 0.00 A. Peak 2357 from cnoeabs.peaks (8.51, 3.83, 59.40 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HA GLN 71 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (7.48, 3.83, 59.40 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 74 + HA GLN 71 OK 100 100 100 100 3.2-3.8 7017=100, 7027/8662=64...(11) H LEU 41 - HA GLN 71 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (2.76, 3.83, 59.40 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 74 + HA GLN 71 OK 100 100 100 100 2.5-3.5 1.8/2360=92, 2463=83...(8) Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (3.13, 3.83, 59.40 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 74 + HA GLN 71 OK 99 100 100 99 3.5-5.1 2.4/8662=67, 1.8/2359=60...(9) HB2 ASP 73 - HA GLN 71 far 0 100 0 - 5.6-6.8 Violated in 3 structures by 0.06 A. Peak 2361 from cnoeabs.peaks (9.12, 1.88, 27.83 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HB2 GLN 71 OK 100 100 100 100 2.2-2.4 6962=100, 6963/1.8=87...(14) Violated in 0 structures by 0.00 A. Peak 2362 from cnoeabs.peaks (3.83, 1.88, 27.83 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 71 + HB2 GLN 71 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (1.88, 1.88, 27.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 71 + HB2 GLN 71 OK 100 100 - 100 Peak 2364 from cnoeabs.peaks (2.35, 1.88, 27.83 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HB2 GLN 71 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2365 from cnoeabs.peaks (2.23, 1.88, 27.83 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HB2 GLN 71 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLU 72 - HB2 GLN 71 poor 20 78 25 - 3.2-6.8 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (2.47, 1.88, 27.83 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + HB2 GLN 71 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (8.51, 1.88, 27.83 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HB2 GLN 71 OK 100 100 100 100 2.5-2.8 6990/1.8=85, 4.7=73...(15) Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (9.12, 2.35, 27.83 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HB3 GLN 71 OK 100 100 100 100 2.6-3.0 6963=100, 6962/1.8=86...(10) Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (3.83, 2.35, 27.83 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 71 + HB3 GLN 71 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2372 from cnoeabs.peaks (1.88, 2.35, 27.83 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 71 + HB3 GLN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 33 - HB3 GLN 71 far 4 81 5 - 4.5-5.9 HB3 GLU 72 - HB3 GLN 71 far 0 100 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 2373 from cnoeabs.peaks (2.35, 2.35, 27.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HB3 GLN 71 OK 100 100 - 100 Peak 2374 from cnoeabs.peaks (2.23, 2.35, 27.83 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HB3 GLN 71 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 GLU 72 - HB3 GLN 71 far 8 78 10 - 4.9-8.2 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (2.47, 2.35, 27.83 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + HB3 GLN 71 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2377 from cnoeabs.peaks (8.18, 2.35, 27.83 ppm; 5.94 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 71 + HB3 GLN 71 OK 100 100 100 100 2.1-4.4 4.6=100 H THR 30 + HB3 GLN 71 OK 97 100 100 97 6.5-7.4 7646/7729=84...(6) Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (8.51, 2.35, 27.83 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HB3 GLN 71 OK 100 100 100 100 3.9-4.0 6990=100, 2369/1.8=85...(11) Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (9.12, 2.23, 31.52 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HG2 GLN 71 OK 100 100 100 100 4.1-4.4 6964=100, 6965/1.8=91...(9) Violated in 0 structures by 0.00 A. Peak 2380 from cnoeabs.peaks (3.83, 2.23, 31.52 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.6-3.8 3.9=100 HB2 SER 86 - HB VAL 78 far 0 86 0 - 5.6-18.5 HB3 SER 86 - HB VAL 78 far 0 87 0 - 6.9-19.4 HA GLN 71 - HB VAL 78 far 0 88 0 - 8.9-10.2 HA3 GLY 52 - HB VAL 78 far 0 67 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2381 from cnoeabs.peaks (1.88, 2.23, 31.52 ppm; 2.91 A): 2 out of 11 assignments used, quality = 1.00: * HB2 GLN 71 + HG2 GLN 71 OK 98 100 100 98 2.2-2.9 3.0=92, 3.0/2353=33...(9) HB3 PRO 11 + HB2 PRO 11 OK 85 85 100 100 1.8-1.8 1.8=100 HB3 GLU 72 - HG2 GLN 71 far 5 100 5 - 4.4-6.3 QE MET 42 - HB VAL 78 far 5 49 10 - 4.1-6.0 HB3 LYS 84 - HB VAL 78 far 0 85 0 - 6.7-12.7 QE MET 42 - HB2 PRO 11 far 0 51 0 - 7.2-13.6 HB ILE 33 - HG2 GLN 71 far 0 81 0 - 7.3-8.8 HB2 HIS 4 - HB2 PRO 11 far 0 85 0 - 7.6-22.3 QE MET 42 - HG2 GLN 71 far 0 63 0 - 9.1-12.1 HB3 GLU 72 - HB VAL 78 far 0 87 0 - 9.6-10.8 HB2 PRO 43 - HB VAL 78 far 0 47 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (2.35, 2.23, 31.52 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLN 83 - HB VAL 78 far 0 44 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (2.23, 2.23, 31.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 HB VAL 78 + HB VAL 78 OK 87 87 - 100 HB2 PRO 11 + HB2 PRO 11 OK 78 78 - 100 Peak 2384 from cnoeabs.peaks (2.47, 2.23, 31.52 ppm; 2.76 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLN 71 + HG2 GLN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 82 - HB VAL 78 far 0 80 0 - 4.4-6.5 HB VAL 53 - HB VAL 78 far 0 87 0 - 6.6-7.5 HB2 GLU 49 - HB VAL 78 far 0 83 0 - 8.1-10.5 HG3 GLN 71 - HB VAL 78 far 0 88 0 - 8.2-10.8 HB2 GLU 49 - HB2 PRO 11 far 0 85 0 - 8.3-18.6 HG CYS 54 - HB VAL 78 far 0 44 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (6.51, 2.23, 31.52 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 71 - HB VAL 78 far 0 88 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (8.18, 2.23, 31.52 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-3.6 3.5=100 H LYS 84 - HB VAL 78 far 0 67 0 - 6.3-11.3 H VAL 53 - HB VAL 78 far 0 85 0 - 7.7-8.9 HE22 GLN 71 - HB VAL 78 far 0 88 0 - 7.7-9.8 H THR 30 - HG2 GLN 71 far 0 100 0 - 8.7-9.8 H GLY 52 - HB VAL 78 far 0 67 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (8.51, 2.23, 31.52 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HG2 GLN 71 OK 100 100 100 100 2.8-4.0 6992/1.8=78, 6990/3.0=77...(12) Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (9.12, 2.47, 31.52 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + HG3 GLN 71 OK 100 100 100 100 4.3-4.6 6965=100, 6964/1.8=90...(11) Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (3.83, 2.47, 31.52 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.6-3.9 3.9=100 HA3 GLY 52 + HB VAL 53 OK 53 73 75 96 5.3-5.7 3.6/6688=69, ~8199=29...(13) HA THR 55 - HB VAL 53 far 0 89 0 - 7.3-7.8 HB2 SER 86 - HB VAL 53 far 0 92 0 - 9.3-20.7 HA3 GLY 58 - HB VAL 53 far 0 88 0 - 9.5-11.0 HA GLN 71 - HB VAL 53 far 0 94 0 - 10.0-11.5 HB3 SER 86 - HB VAL 53 far 0 93 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (1.88, 2.47, 31.52 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 42 + HB VAL 53 OK 47 54 100 87 2.4-3.9 8019/2.1=42, 8015=24...(17) HB3 GLU 72 - HG3 GLN 71 far 0 100 0 - 5.2-6.8 HB ILE 33 - HG3 GLN 71 far 0 81 0 - 6.9-8.5 QE MET 42 - HG3 GLN 71 far 0 63 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (2.35, 2.47, 31.52 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (2.23, 2.47, 31.52 ppm; 2.70 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLN 71 + HG3 GLN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 50 - HB VAL 53 far 4 88 5 - 4.1-5.6 HG2 GLU 72 - HG3 GLN 71 far 4 78 5 - 3.7-7.1 HG2 GLU 56 - HB VAL 53 far 0 73 0 - 5.6-8.5 HB VAL 78 - HB VAL 53 far 0 93 0 - 6.6-7.5 HB VAL 78 - HG3 GLN 71 far 0 100 0 - 8.2-10.8 HB2 GLU 40 - HG3 GLN 71 far 0 60 0 - 9.1-12.4 HG2 GLU 40 - HG3 GLN 71 far 0 60 0 - 9.2-12.5 HB2 ARG 16 - HB VAL 53 far 0 90 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (2.47, 2.47, 31.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 HB VAL 53 + HB VAL 53 OK 94 94 - 100 Peak 2394 from cnoeabs.peaks (6.51, 2.47, 31.52 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2395 from cnoeabs.peaks (8.18, 2.47, 31.52 ppm; 3.25 A): 2 out of 5 assignments used, quality = 0.99: H VAL 53 + HB VAL 53 OK 91 91 100 100 2.4-2.7 6688=99, 6689/2.1=64...(20) * HE22 GLN 71 + HG3 GLN 71 OK 91 100 100 91 2.1-3.9 3.5=82, 8709/8701=23...(8) H GLY 52 - HB VAL 53 poor 18 73 25 - 4.7-5.1 H SER 24 - HB VAL 53 far 0 89 0 - 8.3-9.9 H THR 30 - HG3 GLN 71 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (8.51, 2.47, 31.52 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HG3 GLN 71 OK 100 100 100 100 3.2-4.5 6992=100, 2387/1.8=94...(11) Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (8.51, 3.94, 60.14 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HA GLU 72 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.94, 3.94, 60.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 72 + HA GLU 72 OK 100 100 - 100 HA ARG 16 + HA ARG 16 OK 86 86 - 100 Peak 2399 from cnoeabs.peaks (2.05, 3.94, 60.14 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 72 + HA GLU 72 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 13 - HA ARG 16 far 0 65 0 - 6.7-9.4 HG LEU 41 - HA GLU 72 far 0 98 0 - 8.7-9.6 HB3 GLU 40 - HA ARG 16 far 0 85 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.88, 3.94, 60.14 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 72 + HA GLU 72 OK 100 100 100 100 2.3-2.7 2.9=100 HB2 GLN 71 + HA GLU 72 OK 93 100 100 93 4.4-4.7 2369/3.0=44, ~6990=30...(13) HB3 PRO 11 + HA ARG 16 OK 40 81 65 77 2.5-9.3 8565/4.9=28, 7290/3.0=27...(14) HB2 HIS 4 - HA ARG 16 far 0 89 0 - 8.2-23.1 HB ILE 33 - HA GLU 72 far 0 71 0 - 9.3-10.5 HB3 ARG 66 - HA GLU 72 far 0 98 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (2.21, 3.94, 60.14 ppm; 3.44 A): 3 out of 7 assignments used, quality = 1.00: * HG2 GLU 72 + HA GLU 72 OK 97 100 100 97 2.3-3.8 2422=76, 2421/3.0=36...(11) HB2 ARG 16 + HA ARG 16 OK 82 82 100 100 2.6-3.0 3.0=100 HG2 GLN 71 + HA GLU 72 OK 71 78 100 91 3.1-3.9 2387/3.0=28, ~6992=24...(18) HB VAL 50 - HA ARG 16 poor 17 85 20 - 4.7-6.5 HB VAL 78 - HA GLU 72 far 0 87 0 - 8.2-8.9 HG2 GLU 49 - HA ARG 16 far 0 83 0 - 9.2-12.4 HB2 GLU 40 - HA ARG 16 far 0 88 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (2.38, 3.94, 60.14 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 72 + HA GLU 72 OK 100 100 100 100 2.3-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2403 from cnoeabs.peaks (7.83, 3.94, 60.14 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 73 + HA GLU 72 OK 100 100 100 100 3.5-3.5 3.6=100 H GLU 49 - HA ARG 16 far 0 91 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2404 from cnoeabs.peaks (8.62, 3.94, 60.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLU 72 OK 100 100 100 100 3.4-4.2 7034=100, 7048/8772=51...(10) H VAL 78 - HA GLU 72 far 0 83 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (1.97, 3.94, 60.14 ppm; 3.47 A): 5 out of 11 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 72 OK 93 100 100 93 4.1-4.8 1.8/2406=43, 2490=42...(7) HG2 GLU 75 + HA GLU 72 OK 89 99 100 90 1.9-4.2 1.8/8772=40, 8771=38...(8) HG12 ILE 19 + HA ARG 16 OK 83 86 100 97 2.4-3.7 2.1/8719=57, 2490=39...(21) HB ILE 19 + HA ARG 16 OK 83 87 100 96 3.0-4.0 3.2/8719=44, 334=29...(24) HG3 PRO 11 + HA ARG 16 OK 20 61 55 60 3.3-11.0 ~7290=21, 2.3/2400=11...(13) HB2 LEU 20 - HA ARG 16 far 0 61 0 - 6.4-8.7 HG2 GLU 13 - HA ARG 16 far 0 90 0 - 6.9-8.9 HB2 GLU 13 - HA ARG 16 far 0 88 0 - 7.2-8.4 HB2 GLU 14 - HA ARG 16 far 0 72 0 - 7.7-8.4 HB3 HIS 4 - HA ARG 16 far 0 90 0 - 8.3-23.6 HB2 LYS 21 - HA ARG 16 far 0 87 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (2.11, 3.94, 60.14 ppm; 3.59 A): 2 out of 7 assignments used, quality = 0.97: * HB3 GLU 75 + HA GLU 72 OK 93 100 100 93 3.0-4.6 7046/7034=46...(7) HG2 ARG 16 + HA ARG 16 OK 55 59 100 94 3.3-3.8 4.0=73, 6092/3.0=36...(7) HB3 GLU 13 - HA ARG 16 far 0 56 0 - 7.7-8.4 HB ILE 38 - HA GLU 72 far 0 99 0 - 8.9-9.6 HB2 LEU 41 - HA GLU 72 far 0 100 0 - 9.1-10.4 HB ILE 38 - HA ARG 16 far 0 89 0 - 9.5-10.7 QE MET 27 - HA GLU 72 far 0 89 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (8.51, 2.05, 28.70 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HB2 GLU 72 OK 100 100 100 100 2.2-2.7 6996=100, 2414/1.8=67...(11) Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (3.94, 2.05, 28.70 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 72 + HB2 GLU 72 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (2.05, 2.05, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 72 + HB2 GLU 72 OK 100 100 - 100 Peak 2410 from cnoeabs.peaks (1.88, 2.05, 28.70 ppm; 2.74 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 72 + HB2 GLU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 71 - HB2 GLU 72 far 0 100 0 - 4.5-5.2 HB3 ARG 66 - HB2 GLU 72 far 0 98 0 - 7.6-9.8 HB3 GLU 64 - HB2 GLU 72 far 0 83 0 - 8.3-11.0 HB ILE 33 - HB2 GLU 72 far 0 71 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (2.21, 2.05, 28.70 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 72 + HB2 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 71 - HB2 GLU 72 poor 16 78 20 - 4.1-5.8 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (2.38, 2.05, 28.70 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 72 + HB2 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 64 - HB2 GLU 72 far 0 97 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (7.83, 2.05, 28.70 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + HB2 GLU 72 OK 100 100 100 100 2.8-3.9 7007=100, 2420/1.8=76...(10) Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (8.51, 1.88, 28.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HB3 GLU 72 OK 100 100 100 100 2.9-3.6 6996/1.8=88, 4.0=88...(8) Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (3.94, 1.88, 28.70 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 72 + HB3 GLU 72 OK 100 100 100 100 2.3-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (2.05, 1.88, 28.70 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 72 + HB3 GLU 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (1.88, 1.88, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 72 + HB3 GLU 72 OK 100 100 - 100 Peak 2418 from cnoeabs.peaks (2.21, 1.88, 28.70 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 72 + HB3 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 71 - HB3 GLU 72 far 4 78 5 - 4.4-6.3 HB VAL 78 - HB3 GLU 72 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (2.38, 1.88, 28.70 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 72 + HB3 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 64 - HB3 GLU 72 far 0 97 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (7.83, 1.88, 28.70 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + HB3 GLU 72 OK 100 100 100 100 3.4-4.3 7007/1.8=89, 4.6=87...(7) Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (8.51, 2.21, 37.17 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HG2 GLU 72 OK 100 100 100 100 1.9-4.5 6999/1.8=91, 6996/3.0=86...(6) Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (3.94, 2.21, 37.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 72 + HG2 GLU 72 OK 100 100 100 100 2.3-3.8 3.9=94, 3.0/2421=44...(11) Violated in 0 structures by 0.00 A. Peak 2423 from cnoeabs.peaks (2.05, 2.21, 37.17 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 72 + HG2 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (1.88, 2.21, 37.17 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 72 + HG2 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 71 - HG2 GLU 72 poor 20 100 20 - 3.2-6.8 HB3 ARG 66 - HG2 GLU 72 far 0 98 0 - 7.3-12.7 HB3 GLU 64 - HG2 GLU 72 far 0 83 0 - 8.8-13.0 HB ILE 33 - HG2 GLU 72 far 0 71 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (2.21, 2.21, 37.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 72 + HG2 GLU 72 OK 100 100 - 100 Peak 2426 from cnoeabs.peaks (2.38, 2.21, 37.17 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 72 + HG2 GLU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 64 - HG2 GLU 72 far 0 97 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (8.51, 2.38, 37.17 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 72 + HG3 GLU 72 OK 100 100 100 100 2.1-4.1 6999=100, 6996/3.0=88...(10) Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (3.94, 2.38, 37.17 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 72 + HG3 GLU 72 OK 100 100 100 100 2.3-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2430 from cnoeabs.peaks (2.05, 2.38, 37.17 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 72 + HG3 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (1.88, 2.38, 37.17 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 72 + HG3 GLU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 71 + HG3 GLU 72 OK 41 100 75 55 3.5-6.7 2369/6999=33...(4) HB3 ARG 66 - HG3 GLU 72 far 0 98 0 - 7.0-11.9 HB3 GLU 64 - HG3 GLU 72 far 0 83 0 - 8.1-12.7 HB ILE 33 - HG3 GLU 72 far 0 71 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (2.21, 2.38, 37.17 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 72 + HG3 GLU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLU 72 poor 10 78 50 27 2.9-7.1 2387/6999=12, 3.0/2431=9...(4) Violated in 0 structures by 0.00 A. Peak 2433 from cnoeabs.peaks (2.38, 2.38, 37.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 72 + HG3 GLU 72 OK 100 100 - 100 Peak 2435 from cnoeabs.peaks (7.83, 4.12, 57.99 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + HA ASP 73 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (4.12, 4.12, 57.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 73 + HA ASP 73 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 75 75 - 100 Peak 2437 from cnoeabs.peaks (3.14, 4.12, 57.99 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 73 + HA ASP 73 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 PHE 74 - HA ASP 73 far 0 100 0 - 6.3-6.5 HB2 ASP 73 - HA LEU 62 far 0 88 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (2.89, 4.12, 57.99 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 73 + HA ASP 73 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 HIS 68 - HA ASP 73 far 0 100 0 - 8.5-11.1 HB2 HIS 68 - HA LEU 62 far 0 88 0 - 8.7-11.1 HB3 HIS 68 - HA LEU 62 far 0 87 0 - 9.1-11.2 HE3 LYS 37 - HA ASP 73 far 0 97 0 - 9.3-13.0 HB3 ASP 73 - HA LEU 62 far 0 88 0 - 9.3-10.4 HB3 HIS 68 - HA ASP 73 far 0 100 0 - 9.5-12.0 HE2 LYS 80 - HA ASP 73 far 0 96 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (7.48, 4.12, 57.99 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 74 + HA ASP 73 OK 100 100 100 100 3.5-3.6 3.6=100 H HIS 68 - HA LEU 62 far 0 61 0 - 6.3-8.1 H HIS 68 - HA ASP 73 far 0 76 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (8.71, 4.12, 57.99 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HA ASP 73 OK 100 100 100 100 3.4-3.8 7053=100, 7075/7071=47...(8) Violated in 1 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (1.72, 4.12, 57.99 ppm; 3.07 A): 3 out of 8 assignments used, quality = 0.97: * HB2 MET 76 + HA ASP 73 OK 79 100 100 79 2.4-3.2 7063/7053=35...(6) HB3 LEU 62 + HA LEU 62 OK 63 63 100 100 2.5-2.7 3.0=100 HB2 LEU 62 + HA LEU 62 OK 61 61 100 100 2.2-3.0 3.0=100 HG3 ARG 63 - HA LEU 62 far 0 67 0 - 5.0-6.5 HD3 LYS 80 - HA ASP 73 far 0 89 0 - 8.5-12.1 HG3 ARG 63 - HA ASP 73 far 0 83 0 - 8.7-10.7 HB3 LEU 62 - HA ASP 73 far 0 78 0 - 9.6-12.2 HB2 LEU 62 - HA ASP 73 far 0 76 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (1.63, 4.12, 57.99 ppm; 3.40 A): 2 out of 8 assignments used, quality = 0.99: * HB3 MET 76 + HA ASP 73 OK 89 100 100 89 3.9-4.8 2539=38, 1.8/2530=37...(7) HG LEU 62 + HA LEU 62 OK 87 88 100 99 2.6-3.6 4.3=51, 6832/3.0=50...(23) HG2 ARG 66 - HA LEU 62 far 4 88 5 - 4.9-7.7 HG3 ARG 66 - HA LEU 62 far 4 88 5 - 4.9-7.7 HG2 ARG 66 - HA ASP 73 far 0 100 0 - 6.6-11.2 HG3 ARG 66 - HA ASP 73 far 0 100 0 - 6.7-10.9 HG12 ILE 38 - HA ASP 73 far 0 98 0 - 9.2-9.7 HG LEU 62 - HA ASP 73 far 0 100 0 - 9.6-11.3 Violated in 3 structures by 0.01 A. Peak 2443 from cnoeabs.peaks (7.83, 3.14, 40.20 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 73 + HB2 ASP 73 OK 100 100 100 100 2.3-3.6 7012=100, 7013/1.8=79...(11) H ASP 73 - HB3 PHE 74 poor 20 99 20 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (4.12, 3.14, 40.20 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 73 + HB2 ASP 73 OK 100 100 100 100 2.4-2.6 3.0=100 HA TYR 60 - HB2 ASP 73 far 0 87 0 - 5.8-9.6 HB THR 30 - HB2 ASP 73 far 0 100 0 - 6.3-9.9 HA ASP 73 - HB3 PHE 74 far 0 99 0 - 6.3-6.5 HA LEU 62 - HB2 ASP 73 far 0 90 0 - 8.3-9.9 HB THR 30 - HB3 PHE 74 far 0 99 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (3.14, 3.14, 40.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 73 + HB2 ASP 73 OK 100 100 - 100 HB3 PHE 74 + HB3 PHE 74 OK 99 99 - 100 Peak 2446 from cnoeabs.peaks (2.89, 3.14, 40.20 ppm; 3.11 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ASP 73 + HB2 ASP 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 73 - HB3 PHE 74 far 0 99 0 - 5.4-5.7 HB2 CYS 54 - HB3 PHE 74 far 0 85 0 - 6.5-9.5 HE3 LYS 37 - HB3 PHE 74 far 0 95 0 - 6.9-9.4 HB2 HIS 68 - HB2 ASP 73 far 0 100 0 - 7.1-9.4 HB3 HIS 68 - HB2 ASP 73 far 0 100 0 - 7.1-10.3 HG3 MET 42 - HB3 PHE 74 far 0 57 0 - 7.5-10.5 HB2 CYS 54 - HB2 ASP 73 far 0 89 0 - 8.7-11.3 HE2 LYS 80 - HB2 ASP 73 far 0 96 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (7.48, 3.14, 40.20 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: H PHE 74 + HB3 PHE 74 OK 98 99 100 99 3.1-3.5 3.8=74, 7025/1.8=63...(12) * H PHE 74 + HB2 ASP 73 OK 96 100 100 96 3.3-3.9 7023/1.8=54...(12) H HIS 68 - HB2 ASP 73 far 0 76 0 - 7.3-9.2 H LEU 41 - HB3 PHE 74 far 0 97 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (7.83, 2.89, 40.20 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 73 + HB3 ASP 73 OK 100 100 100 100 2.4-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (4.12, 2.89, 40.20 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 73 + HB3 ASP 73 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 30 - HB3 ASP 73 far 0 100 0 - 6.2-8.4 HA TYR 60 - HB3 ASP 73 far 0 87 0 - 7.5-9.9 HA LEU 62 - HB3 ASP 73 far 0 90 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (3.14, 2.89, 40.20 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 73 + HB3 ASP 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 74 - HB3 ASP 73 far 0 100 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 2451 from cnoeabs.peaks (2.89, 2.89, 40.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 73 + HB3 ASP 73 OK 100 100 - 100 Peak 2452 from cnoeabs.peaks (7.48, 2.89, 40.20 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 74 + HB3 ASP 73 OK 100 100 100 100 2.2-2.7 7023=100, 7014/7013=66...(13) H HIS 68 - HB3 ASP 73 far 0 76 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2453 from cnoeabs.peaks (7.48, 4.03, 62.62 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 74 + HA PHE 74 OK 100 100 100 100 2.8-2.9 3.0=100 H HIS 68 - HA THR 30 far 0 71 0 - 5.6-7.9 H PHE 74 - HA THR 30 far 0 98 0 - 9.1-10.3 H LEU 41 - HA PHE 74 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (4.03, 4.03, 62.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 74 + HA PHE 74 OK 100 100 - 100 HA THR 30 + HA THR 30 OK 97 97 - 100 Peak 2455 from cnoeabs.peaks (2.76, 4.03, 62.62 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 74 + HA PHE 74 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 ASN 28 - HA THR 30 far 0 93 0 - 6.4-8.0 HB2 PHE 74 - HA THR 30 far 0 98 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (3.13, 4.03, 62.62 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 74 + HA PHE 74 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 ASP 73 + HA PHE 74 OK 73 100 75 97 4.3-5.5 ~8948=37, 7026/3.0=35...(15) HB2 ASP 73 - HA THR 30 far 0 98 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (7.15, 4.03, 62.62 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * QD PHE 74 + HA PHE 74 OK 100 100 100 100 2.2-3.0 3.7=100 QD TYR 60 - HA PHE 74 poor 17 76 35 65 4.9-5.7 8349/8342=24...(9) HZ PHE 74 - HA PHE 74 far 0 100 0 - 5.6-5.7 QD PHE 74 - HA THR 30 far 0 98 0 - 7.5-8.7 HZ PHE 74 - HA THR 30 far 0 98 0 - 9.8-11.7 HD2 HIS 23 - HA PHE 74 far 0 97 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2460 from cnoeabs.peaks (8.62, 4.03, 62.62 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA PHE 74 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 78 + HA PHE 74 OK 82 83 100 99 4.4-5.0 3.6/2462=74...(10) Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (8.00, 4.03, 62.62 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 77 + HA PHE 74 OK 100 100 100 100 3.3-3.7 7072=100, 7083/2462=81...(14) H TYR 60 - HA PHE 74 far 0 89 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 2462 from cnoeabs.peaks (1.67, 4.03, 62.62 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 77 + HA PHE 74 OK 99 100 100 99 2.6-3.3 2579=82, 8337/8749=48...(17) HB3 LYS 37 - HA PHE 74 far 0 100 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 2463 from cnoeabs.peaks (3.83, 2.76, 40.31 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HB2 PHE 74 OK 100 100 100 100 2.5-3.5 2359=100, 2360/1.8=96...(8) HA3 GLY 58 - HB2 PHE 74 far 0 97 0 - 7.9-9.7 HA THR 55 - HB2 PHE 74 far 0 97 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (7.48, 2.76, 40.31 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 74 + HB2 PHE 74 OK 100 100 100 100 2.1-2.2 3.8=100 H LEU 41 - HB2 PHE 74 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (4.03, 2.76, 40.31 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 74 + HB2 PHE 74 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 33 - HB2 PHE 74 far 0 100 0 - 5.5-6.8 HA THR 30 - HB2 PHE 74 far 0 100 0 - 8.9-10.2 HA2 GLY 32 - HB2 PHE 74 far 0 100 0 - 9.6-11.6 HA ALA 61 - HB2 PHE 74 far 0 92 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (2.76, 2.76, 40.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 74 + HB2 PHE 74 OK 100 100 - 100 Peak 2467 from cnoeabs.peaks (3.13, 2.76, 40.31 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + HB2 PHE 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 73 - HB2 PHE 74 far 0 100 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 2468 from cnoeabs.peaks (7.15, 2.76, 40.31 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 74 + HB2 PHE 74 OK 100 100 100 100 2.3-2.5 2.4=100 HZ PHE 74 - HB2 PHE 74 far 0 100 0 - 5.8-5.8 QD TYR 60 - HB2 PHE 74 far 0 76 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (8.62, 2.76, 40.31 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 PHE 74 OK 100 100 100 100 2.7-3.3 4.6=100 H VAL 78 - HB2 PHE 74 far 0 83 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (3.83, 3.13, 40.31 ppm; 4.69 A): 3 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HB3 PHE 74 OK 100 100 100 100 3.5-5.1 2360=100, 8662/2.4=81...(9) HA3 GLY 58 + HB2 ASP 73 OK 34 94 65 55 4.7-8.7 4.8/8334=26...(4) HA GLN 71 + HB2 ASP 73 OK 22 99 25 88 5.6-6.8 7017/4.4=53...(7) HA THR 55 - HB2 ASP 73 far 0 95 0 - 9.1-11.3 HA3 GLY 58 - HB3 PHE 74 far 0 97 0 - 9.1-10.5 HA THR 55 - HB3 PHE 74 far 0 97 0 - 9.8-11.0 HA ARG 65 - HB2 ASP 73 far 0 87 0 - 9.9-11.2 Violated in 1 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (7.48, 3.13, 40.31 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 74 + HB3 PHE 74 OK 99 100 100 99 3.1-3.5 3.8=74, 7025/1.8=63...(12) H PHE 74 + HB2 ASP 73 OK 95 99 100 96 3.3-3.9 7023/1.8=54...(12) H HIS 68 - HB2 ASP 73 far 0 73 0 - 7.3-9.2 H LEU 41 - HB3 PHE 74 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (4.03, 3.13, 40.31 ppm; 3.91 A): 3 out of 7 assignments used, quality = 1.00: * HA PHE 74 + HB3 PHE 74 OK 100 100 100 100 2.7-2.9 3.0=100 HA PHE 74 + HB2 ASP 73 OK 72 99 75 98 4.3-5.5 2456=42, ~8948=38...(15) HA ALA 61 + HB2 ASP 73 OK 42 89 70 68 4.5-6.0 ~8450=29, 8433/8625=16...(9) HA ILE 33 - HB3 PHE 74 far 0 100 0 - 6.4-8.1 HA ILE 33 - HB2 ASP 73 far 0 98 0 - 8.1-10.3 HA THR 30 - HB2 ASP 73 far 0 98 0 - 8.3-10.9 HA ALA 79 - HB3 PHE 74 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (2.76, 3.13, 40.31 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 74 + HB3 PHE 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 74 - HB2 ASP 73 far 0 99 0 - 5.0-5.7 HB3 ASN 28 - HB2 ASP 73 far 0 95 0 - 8.7-10.6 HE3 LYS 21 - HB3 PHE 74 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (3.13, 3.13, 40.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + HB3 PHE 74 OK 100 100 - 100 HB2 ASP 73 + HB2 ASP 73 OK 99 99 - 100 Peak 2477 from cnoeabs.peaks (7.15, 3.13, 40.31 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * QD PHE 74 + HB3 PHE 74 OK 100 100 100 100 2.3-2.7 2.4=100 QD TYR 60 + HB2 ASP 73 OK 40 73 75 74 2.5-5.7 8736/3.0=24...(13) QD PHE 74 - HB2 ASP 73 poor 20 99 20 - 4.8-6.2 HZ PHE 74 - HB3 PHE 74 far 0 100 0 - 5.8-5.8 QD TYR 60 - HB3 PHE 74 far 0 76 0 - 7.4-8.3 HZ PHE 74 - HB2 ASP 73 far 0 99 0 - 8.0-9.7 HD2 HIS 23 - HB3 PHE 74 far 0 97 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (8.62, 3.13, 40.31 ppm; 4.41 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 75 + HB3 PHE 74 OK 100 100 100 100 2.6-3.4 7040=100, 7039/1.8=80...(12) H GLU 75 + HB2 ASP 73 OK 54 99 60 92 5.4-6.1 7037/4.4=57...(8) H VAL 78 + HB3 PHE 74 OK 53 83 100 64 5.2-5.9 2460/3.0=28, 4.0/8726=17...(7) H VAL 78 - HB2 ASP 73 far 0 79 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2481 from cnoeabs.peaks (8.62, 3.73, 60.58 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.7-2.8 3.0=100 H VAL 78 + HA GLU 75 OK 81 83 100 98 3.4-3.7 7088=55, 7095/2489=45...(14) Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (3.73, 3.73, 60.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2483 from cnoeabs.peaks (1.97, 3.73, 60.58 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 GLU 75 + HA GLU 75 OK 97 99 100 99 2.6-3.9 2507=61, 1.8/2486=50...(17) HB3 LYS 80 - HA GLU 75 far 0 63 0 - 7.8-8.6 HB2 LEU 20 - HA GLU 75 far 0 73 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (2.11, 3.73, 60.58 ppm; 3.76 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 + HA GLU 75 OK 84 100 100 84 4.2-5.0 7969/8785=38...(14) HB ILE 38 + HA GLU 75 OK 32 99 35 93 5.0-6.3 3.2/8779=49, 2.1/7889=28...(18) HB2 MET 82 - HA GLU 75 far 0 76 0 - 7.8-10.6 HB3 MET 82 - HA GLU 75 far 0 97 0 - 7.9-9.8 QE MET 27 - HA GLU 75 far 0 89 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (1.96, 3.73, 60.58 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 75 + HA GLU 75 OK 99 99 100 100 2.3-2.5 3.0=100 * HG2 GLU 75 + HA GLU 75 OK 99 100 100 99 2.6-3.9 2507=60, 1.8/2486=49...(17) HB3 LYS 80 - HA GLU 75 far 0 83 0 - 7.8-8.6 HB VAL 69 - HA GLU 75 far 0 78 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (2.57, 3.73, 60.58 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 3.4-4.1 2514=97, 1.8/2507=79...(15) HB3 ASN 34 - HA GLU 75 far 0 87 0 - 8.8-11.1 Violated in 3 structures by 0.02 A. Peak 2487 from cnoeabs.peaks (8.71, 3.73, 60.58 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HA GLU 75 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (8.60, 3.73, 60.58 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 78 + HA GLU 75 OK 100 100 100 100 3.4-3.7 7088=74, 7095/2489=57...(14) H GLU 75 + HA GLU 75 OK 83 83 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2489 from cnoeabs.peaks (2.23, 3.73, 60.58 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.99: * HB VAL 78 + HA GLU 75 OK 99 100 100 99 2.7-3.7 2.1/8785=63, 2592=61...(17) HG2 GLN 71 - HA GLU 75 poor 20 100 20 - 4.7-7.2 HG2 GLU 40 - HA GLU 75 far 0 71 0 - 6.9-11.3 HG2 GLU 72 - HA GLU 75 far 0 87 0 - 7.1-9.5 HB2 GLU 40 - HA GLU 75 far 0 71 0 - 8.2-10.7 HG2 GLU 56 - HA GLU 75 far 0 73 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (3.94, 1.97, 28.82 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.99: * HA GLU 72 + HB2 GLU 75 OK 94 100 100 94 4.1-4.8 2406/1.8=48, 7034/4.0=43...(7) HA ARG 16 + HG12 ILE 19 OK 90 91 100 98 2.4-3.7 8719/2.1=65, 193/351=35...(21) HA LEU 17 - HG12 ILE 19 far 9 93 10 - 5.0-6.2 HA LEU 17 - HB2 GLU 14 far 0 80 0 - 7.1-7.6 HA LYS 37 - HB2 GLU 75 far 0 100 0 - 7.2-9.6 HA ARG 16 - HB2 GLU 14 far 0 79 0 - 7.7-8.4 HA CYS 54 - HB2 GLU 75 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (8.62, 1.97, 28.82 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.8-3.6 4.0=100 H VAL 78 + HB2 GLU 75 OK 67 83 100 81 5.2-5.7 7088/3.0=50, 7089/4.1=37...(12) Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (3.73, 1.97, 28.82 ppm; 3.44 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.5 3.0=100 HA ILE 19 + HG12 ILE 19 OK 90 90 100 100 2.6-3.2 329/1.8=67, 4.0=61...(24) HD2 PRO 11 - HB2 GLU 14 far 0 77 0 - 5.8-12.6 HD2 PRO 11 - HG12 ILE 19 far 0 90 0 - 6.2-12.8 HA LEU 35 - HB2 GLU 75 far 0 65 0 - 6.6-8.8 HA ARG 36 - HB2 GLU 14 far 0 65 0 - 6.8-8.7 HA ALA 39 - HG12 ILE 19 far 0 66 0 - 8.0-9.2 HA ALA 39 - HB2 GLU 75 far 0 73 0 - 8.2-10.3 HA ARG 36 - HG12 ILE 19 far 0 77 0 - 9.7-11.3 HA ARG 36 - HB2 GLU 75 far 0 85 0 - 9.7-12.3 HA ALA 39 - HB2 GLU 14 far 0 55 0 - 9.8-11.4 HA ILE 19 - HB2 GLU 14 far 0 77 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (1.97, 1.97, 28.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG12 ILE 19 + HG12 ILE 19 OK 91 91 - 100 HB2 GLU 14 + HB2 GLU 14 OK 65 65 - 100 Peak 2494 from cnoeabs.peaks (2.11, 1.97, 28.82 ppm; 2.99 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 13 - HB2 GLU 14 far 0 50 0 - 4.9-7.3 HB2 LEU 41 - HB2 GLU 75 far 0 100 0 - 5.0-6.1 HG2 ARG 16 - HG12 ILE 19 far 0 64 0 - 5.1-6.9 HB ILE 38 - HB2 GLU 75 far 0 99 0 - 5.7-8.0 HG2 ARG 16 - HB2 GLU 14 far 0 53 0 - 6.2-8.3 HB3 MET 82 - HB2 GLU 75 far 0 97 0 - 8.6-11.3 HB2 MET 82 - HB2 GLU 75 far 0 76 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (1.96, 1.97, 28.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 99 99 - 100 HG12 ILE 19 + HG12 ILE 19 OK 79 79 - 100 HB2 GLU 14 + HB2 GLU 14 OK 48 48 - 100 Reference assignment not found: HG2 GLU 75 - HB2 GLU 75 Peak 2496 from cnoeabs.peaks (2.57, 1.97, 28.82 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASN 34 - HB2 GLU 75 far 0 87 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (8.71, 1.97, 28.82 ppm; 4.33 A): 3 out of 5 assignments used, quality = 1.00: * H MET 76 + HB2 GLU 75 OK 100 100 100 100 3.8-4.2 4.1=100 H ARG 16 + HG12 ILE 19 OK 63 68 95 96 4.6-5.8 ~8719=43, 3.0/2490=36...(18) H ARG 16 + HB2 GLU 14 OK 27 57 55 88 5.3-6.1 6085/3.0=46, 6079/4.7=40...(9) H LYS 21 - HG12 ILE 19 far 4 83 5 - 5.8-6.5 H LYS 21 - HB2 GLU 14 far 0 70 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2498 from cnoeabs.peaks (3.94, 2.11, 28.82 ppm; 3.97 A): 3 out of 7 assignments used, quality = 1.00: * HA GLU 72 + HB3 GLU 75 OK 98 100 100 98 3.0-4.6 2406=63, 7034/7046=56...(7) HA ARG 16 + HG2 ARG 16 OK 58 58 100 100 3.3-3.8 4.0=99, 3.0/6092=43...(7) HA LEU 17 + HG2 ARG 16 OK 55 60 95 96 3.0-6.1 3.0/6107=50, ~6108=42...(15) HA LYS 37 - HB3 GLU 75 far 0 100 0 - 6.7-10.8 HA LYS 37 - HG2 ARG 16 far 0 62 0 - 7.8-10.5 HA CYS 54 - HB3 GLU 75 far 0 93 0 - 9.2-11.0 HA GLU 49 - HG2 ARG 16 far 0 55 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2499 from cnoeabs.peaks (8.62, 2.11, 28.82 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.6 4.0=100 H VAL 78 - HB3 GLU 75 poor 17 83 20 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (3.73, 2.11, 28.82 ppm; 4.15 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 39 + HG2 ARG 16 OK 31 39 90 87 3.1-6.9 7918/3.9=30, ~227=27...(12) HA ARG 36 - HG2 ARG 16 far 0 47 0 - 5.7-8.7 HA LEU 35 - HB3 GLU 75 far 0 65 0 - 6.4-9.1 HD2 PRO 11 - HG2 ARG 16 far 0 57 0 - 6.9-13.0 HA ILE 19 - HG2 ARG 16 far 0 57 0 - 7.2-8.5 HA ALA 39 - HB3 GLU 75 far 0 73 0 - 8.3-11.3 HA LEU 35 - HG2 ARG 16 far 0 34 0 - 8.5-11.4 HA ARG 36 - HB3 GLU 75 far 0 85 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (1.97, 2.11, 28.82 ppm; 2.95 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 + HB3 GLU 75 OK 98 99 100 100 2.4-3.0 3.0=98, 2507/3.0=34...(11) HG2 GLU 13 - HG2 ARG 16 poor 12 62 20 - 3.3-7.4 HG3 PRO 11 - HG2 ARG 16 far 0 39 0 - 4.6-13.0 HB ILE 19 - HG2 ARG 16 far 0 59 0 - 4.6-6.9 HB2 GLU 13 - HG2 ARG 16 far 0 61 0 - 4.6-7.8 HG12 ILE 19 - HG2 ARG 16 far 0 58 0 - 5.1-6.9 HB2 LEU 20 - HG2 ARG 16 far 0 39 0 - 5.5-10.8 HB2 GLU 14 - HG2 ARG 16 far 0 47 0 - 6.2-8.3 HB2 LYS 21 - HG2 ARG 16 far 0 59 0 - 8.9-11.0 HB2 LEU 20 - HB3 GLU 75 far 0 73 0 - 9.3-12.5 HB3 LYS 80 - HB3 GLU 75 far 0 63 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (2.11, 2.11, 28.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HG2 ARG 16 + HG2 ARG 16 OK 37 37 - 100 Peak 2503 from cnoeabs.peaks (1.96, 2.11, 28.82 ppm; 2.99 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 75 + HB3 GLU 75 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLU 13 - HG2 ARG 16 poor 12 62 20 - 3.3-7.4 HG3 PRO 11 - HG2 ARG 16 far 0 51 0 - 4.6-13.0 HB ILE 19 - HG2 ARG 16 far 0 50 0 - 4.6-6.9 HB2 GLU 13 - HG2 ARG 16 far 0 53 0 - 4.6-7.8 HG12 ILE 19 - HG2 ARG 16 far 0 49 0 - 5.1-6.9 HB2 GLU 14 - HG2 ARG 16 far 0 34 0 - 6.2-8.3 HB2 LYS 21 - HG2 ARG 16 far 0 50 0 - 8.9-11.0 HB3 LYS 80 - HB3 GLU 75 far 0 83 0 - 9.5-10.6 HB VAL 69 - HB3 GLU 75 far 0 78 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2504 from cnoeabs.peaks (2.57, 2.11, 28.82 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 34 - HB3 GLU 75 far 0 87 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (8.71, 2.11, 28.82 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * H MET 76 + HB3 GLU 75 OK 100 100 100 100 2.5-4.0 4.1=100 H ARG 16 + HG2 ARG 16 OK 40 41 100 98 1.8-4.0 5.0=65, 6093/1.8=58...(9) H LYS 21 - HG2 ARG 16 far 0 51 0 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (3.73, 1.96, 37.45 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.6-3.9 4.1=78, 2486/1.8=70...(17) HA LEU 35 - HG2 GLU 75 far 0 65 0 - 6.5-10.5 HA ALA 39 - HG2 GLU 75 far 0 73 0 - 9.1-11.3 Violated in 7 structures by 0.01 A. Peak 2508 from cnoeabs.peaks (1.97, 1.96, 37.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 75 + HG2 GLU 75 OK 99 99 - 100 Reference assignment not found: HB2 GLU 75 - HG2 GLU 75 Peak 2509 from cnoeabs.peaks (2.11, 1.96, 37.45 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 41 - HG2 GLU 75 far 0 100 0 - 5.6-8.6 HB ILE 38 - HG2 GLU 75 far 0 99 0 - 6.1-9.1 QE MET 27 - HG2 GLU 75 far 0 89 0 - 9.3-11.8 HB2 MET 82 - HG2 GLU 75 far 0 76 0 - 9.3-13.4 HB3 MET 82 - HG2 GLU 75 far 0 97 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.96, 1.96, 37.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 Peak 2511 from cnoeabs.peaks (2.57, 1.96, 37.45 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 34 - HG2 GLU 75 far 0 87 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (8.62, 2.57, 37.45 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.0-3.5 7048=100, 7046/3.0=66...(13) H VAL 78 - HG3 GLU 75 far 4 83 5 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (3.73, 2.57, 37.45 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.4-4.1 2486=100, 2507/1.8=80...(15) HA LEU 35 - HG3 GLU 75 far 0 65 0 - 7.1-9.8 Violated in 3 structures by 0.01 A. Peak 2515 from cnoeabs.peaks (1.97, 2.57, 37.45 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 75 + HG3 GLU 75 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG3 GLU 75 far 0 63 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (2.11, 2.57, 37.45 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 38 - HG3 GLU 75 far 0 99 0 - 7.2-9.0 HB2 LEU 41 - HG3 GLU 75 far 0 100 0 - 7.3-8.4 QE MET 27 - HG3 GLU 75 far 0 89 0 - 9.5-11.2 HB3 MET 82 - HG3 GLU 75 far 0 97 0 - 9.6-13.2 HB2 MET 82 - HG3 GLU 75 far 0 76 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2517 from cnoeabs.peaks (1.96, 2.57, 37.45 ppm; 2.93 A): 2 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 HB2 GLU 75 + HG3 GLU 75 OK 98 99 100 99 2.4-3.0 3.0=96, 3.0/2486=31...(12) HB3 LYS 80 - HG3 GLU 75 far 0 83 0 - 8.0-11.1 HB VAL 69 - HG3 GLU 75 far 0 78 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (2.57, 2.57, 37.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 2519 from cnoeabs.peaks (8.71, 2.57, 37.45 ppm; 5.45 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HG3 GLU 75 OK 100 100 100 100 2.1-3.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (8.71, 4.07, 58.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H MET 76 + HA MET 76 OK 100 100 100 100 2.8-2.8 3.0=100 H MET 76 - HA LYS 80 far 0 86 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (4.07, 4.07, 58.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 76 + HA MET 76 OK 100 100 - 100 HA LYS 80 + HA LYS 80 OK 69 69 - 100 Peak 2522 from cnoeabs.peaks (1.72, 4.07, 58.32 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 76 + HA MET 76 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 80 + HA LYS 80 OK 70 71 100 98 2.1-4.6 4.6=40, 3.0/2670=39...(21) HD3 LYS 80 - HA MET 76 far 0 89 0 - 6.2-8.4 HB3 LEU 41 - HA MET 76 far 0 68 0 - 6.9-8.5 HB2 MET 76 - HA LYS 80 far 0 86 0 - 7.9-9.0 HB3 LEU 41 - HA LYS 80 far 0 52 0 - 9.2-10.9 HB2 MET 42 - HA LYS 80 far 0 86 0 - 9.5-12.9 HB2 MET 42 - HA MET 76 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2523 from cnoeabs.peaks (1.63, 4.07, 58.32 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 76 + HA MET 76 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 MET 76 - HA LYS 80 far 0 86 0 - 6.4-7.6 HD3 LYS 37 - HA MET 76 far 0 89 0 - 7.7-10.3 HG12 ILE 38 - HA MET 76 far 0 98 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (2.31, 4.07, 58.32 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 76 + HA MET 76 OK 100 100 100 100 2.2-3.6 2549=85, 1.8/2557=64...(17) HG2 MET 76 - HA LYS 80 far 0 86 0 - 7.6-9.3 HG2 MET 42 - HA LYS 80 far 0 59 0 - 8.8-12.6 HG2 MET 42 - HA MET 76 far 0 76 0 - 9.2-12.2 Violated in 2 structures by 0.01 A. Peak 2525 from cnoeabs.peaks (2.53, 4.07, 58.32 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 76 + HA MET 76 OK 100 100 100 100 2.2-3.7 3.9=100 HG3 MET 76 - HA LYS 80 far 0 86 0 - 8.4-10.0 HG3 GLU 64 - HA MET 76 far 0 93 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (1.79, 4.07, 58.32 ppm; 4.52 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 76 + HA MET 76 OK 100 100 100 100 1.9-4.1 2546/3.0=77, 2537/3.0=77...(14) QE MET 76 + HA LYS 80 OK 36 86 45 93 4.4-7.5 8797/3.0=84, 8869/4.5=37...(4) HB2 LYS 84 - HA LYS 80 lone 6 77 40 20 4.2-8.8 8553/8927=14, 8869/4.5=2 HB2 LYS 84 - HA MET 76 far 0 95 0 - 8.3-13.6 HB3 GLU 49 - HA LYS 80 far 0 84 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2527 from cnoeabs.peaks (8.00, 4.07, 58.32 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 77 + HA MET 76 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 77 - HA LYS 80 far 0 86 0 - 7.2-7.8 H TYR 60 - HA MET 76 far 0 89 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (7.29, 4.07, 58.32 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 79 + HA MET 76 OK 100 100 100 100 3.3-3.6 7102=100, 7105/7090=48...(11) H ALA 79 + HA LYS 80 OK 84 86 100 98 5.1-5.3 7119/2.9=75, 7111/4.5=56...(10) HE ARG 63 - HA MET 76 far 0 85 0 - 9.8-12.2 HE ARG 63 - HA LYS 80 far 0 67 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (1.47, 4.07, 58.32 ppm; 3.09 A): 3 out of 5 assignments used, quality = 0.99: * QB ALA 79 + HA MET 76 OK 87 100 100 87 2.5-3.0 2618=53, 7111/7102=46...(8) QB ALA 79 + HA LYS 80 OK 75 86 100 87 3.6-4.0 2618=47, 7121/2.9=26...(14) HG3 LYS 80 + HA LYS 80 OK 67 69 100 96 2.6-3.9 3.8=52, 1.8/2627=38...(15) HG3 LYS 80 - HA MET 76 far 0 87 0 - 7.1-9.0 QB ALA 45 - HA LYS 80 far 0 84 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (4.12, 1.72, 31.87 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 73 + HB2 MET 76 OK 99 100 100 99 2.4-3.2 2539/1.8=79...(7) HA TYR 60 - HB2 MET 76 far 0 87 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (8.71, 1.72, 31.87 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HB2 MET 76 OK 100 100 100 100 2.1-2.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (4.07, 1.72, 31.87 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 76 + HB2 MET 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 SER 24 - HB2 LYS 26 far 0 42 0 - 7.1-9.1 HA LYS 80 - HB2 MET 76 far 0 87 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (1.72, 1.72, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 76 + HB2 MET 76 OK 100 100 - 100 HB2 LYS 26 + HB2 LYS 26 OK 25 25 - 100 Peak 2534 from cnoeabs.peaks (1.63, 1.72, 31.87 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 76 + HB2 MET 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 66 - HB2 MET 76 far 0 100 0 - 8.0-13.5 HG3 ARG 66 - HB2 MET 76 far 0 100 0 - 8.4-13.5 HD3 LYS 37 - HB2 MET 76 far 0 89 0 - 9.1-11.0 HG12 ILE 38 - HB2 MET 76 far 0 98 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (2.31, 1.72, 31.87 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 76 + HB2 MET 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2536 from cnoeabs.peaks (2.53, 1.72, 31.87 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 76 + HB2 MET 76 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 MET 27 + HB2 LYS 26 OK 23 46 95 53 3.8-6.8 6308/4.3=24, 2558=17...(5) HG2 MET 27 - HB2 LYS 26 poor 19 47 40 - 4.9-6.1 HG3 GLU 64 - HB2 MET 76 far 0 93 0 - 7.7-10.9 HG2 MET 59 - HB2 MET 76 far 0 100 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 2537 from cnoeabs.peaks (1.79, 1.72, 31.87 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.99: * QE MET 76 + HB2 MET 76 OK 99 100 100 99 2.7-3.7 2546/1.8=74, 4.2=69...(10) HG3 ARG 25 - HB2 LYS 26 poor 11 42 25 - 4.6-7.9 HG2 ARG 25 - HB2 LYS 26 poor 8 40 20 - 4.1-8.2 HB2 ARG 66 - HB2 MET 76 far 0 100 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (8.00, 1.72, 31.87 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 77 + HB2 MET 76 OK 100 100 100 100 2.6-2.9 4.4=100 H TYR 60 - HB2 MET 76 poor 17 89 35 54 6.0-8.3 6801/8789=27...(4) Violated in 0 structures by 0.00 A. Peak 2539 from cnoeabs.peaks (4.12, 1.63, 31.87 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 73 + HB3 MET 76 OK 100 100 100 100 3.9-4.8 2530/1.8=79...(7) HA TYR 60 - HB3 MET 76 far 0 87 0 - 6.8-8.4 Violated in 1 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (8.71, 1.63, 31.87 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H MET 76 + HB3 MET 76 OK 100 100 100 100 3.4-3.6 4.0=100 H LYS 21 - HB2 LYS 51 far 0 86 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (4.07, 1.63, 31.87 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 76 + HB3 MET 76 OK 100 100 100 100 2.6-2.7 3.0=100 HA3 GLY 47 - HB2 LYS 51 far 4 83 5 - 5.1-7.8 HA LYS 80 - HB3 MET 76 far 0 87 0 - 6.4-7.6 HB3 SER 24 - HB2 LYS 51 far 0 92 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2542 from cnoeabs.peaks (1.72, 1.63, 31.87 ppm; 2.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 76 + HB3 MET 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 80 - HB3 MET 76 far 0 89 0 - 4.9-7.9 HB ILE 22 - HB2 LYS 51 far 0 89 0 - 7.9-10.7 HG3 ARG 63 - HB3 MET 76 far 0 83 0 - 8.8-10.8 HB3 LEU 41 - HB3 MET 76 far 0 68 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2543 from cnoeabs.peaks (1.63, 1.63, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 76 + HB3 MET 76 OK 100 100 - 100 HB2 LYS 51 + HB2 LYS 51 OK 96 96 - 100 Peak 2544 from cnoeabs.peaks (2.31, 1.63, 31.87 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 76 + HB3 MET 76 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 42 - HB2 LYS 51 far 0 72 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2545 from cnoeabs.peaks (2.53, 1.63, 31.87 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 76 + HB3 MET 76 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 64 - HB3 MET 76 far 0 93 0 - 7.3-11.5 HG2 MET 59 - HB3 MET 76 far 0 100 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 2546 from cnoeabs.peaks (1.79, 1.63, 31.87 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.99: * QE MET 76 + HB3 MET 76 OK 99 100 100 99 1.9-3.7 2537/1.8=74, 4.2=69...(9) HB3 GLU 49 - HB2 LYS 51 far 0 97 0 - 6.6-8.0 HG2 PRO 11 - HB2 LYS 51 far 0 98 0 - 7.9-19.5 HB2 ARG 66 - HB3 MET 76 far 0 100 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 2547 from cnoeabs.peaks (8.00, 1.63, 31.87 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 77 + HB3 MET 76 OK 100 100 100 100 3.0-3.4 4.4=100 H TYR 60 - HB3 MET 76 far 4 89 5 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (8.71, 2.31, 32.05 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * H MET 76 + HG2 MET 76 OK 100 100 100 100 2.7-4.0 7065=99, 7066/1.8=88...(10) H ARG 16 - HG2 MET 42 far 0 44 0 - 8.0-11.9 H MET 76 - HG2 MET 42 far 0 68 0 - 9.6-12.1 H LYS 21 - HG2 MET 42 far 0 55 0 - 9.9-13.4 Violated in 3 structures by 0.00 A. Peak 2549 from cnoeabs.peaks (4.07, 2.31, 32.05 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 76 + HG2 MET 76 OK 100 100 100 100 2.2-3.6 2524=100, 2557/1.8=71...(17) HA3 GLY 47 - HG2 MET 42 far 0 52 0 - 6.5-11.0 HA LYS 80 - HG2 MET 76 far 0 87 0 - 7.6-9.3 HA LYS 80 - HG2 MET 42 far 0 52 0 - 8.8-12.6 HA MET 76 - HG2 MET 42 far 0 68 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (1.72, 2.31, 32.05 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HB2 MET 76 + HG2 MET 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 42 + HG2 MET 42 OK 67 67 100 100 2.2-3.0 3.0=100 HB3 LEU 41 - HG2 MET 42 poor 19 39 50 - 3.6-6.8 HD3 LYS 80 - HG2 MET 76 far 0 89 0 - 7.1-9.9 HB3 LEU 41 - HG2 MET 76 far 0 68 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (1.63, 2.31, 32.05 ppm; 3.57 A): 1 out of 10 assignments used, quality = 1.00: * HB3 MET 76 + HG2 MET 76 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 20 - HG2 MET 42 far 0 65 0 - 5.6-8.9 HD3 LYS 37 - HG2 MET 42 far 0 54 0 - 7.5-10.0 HG3 ARG 66 - HG2 MET 76 far 0 100 0 - 7.7-15.1 HD3 LYS 37 - HG2 MET 76 far 0 89 0 - 8.1-12.3 HG12 ILE 38 - HG2 MET 42 far 0 64 0 - 8.2-10.7 HG2 ARG 66 - HG2 MET 76 far 0 100 0 - 8.6-15.2 HG12 ILE 38 - HG2 MET 76 far 0 98 0 - 9.8-12.1 HD2 LYS 21 - HG2 MET 42 far 0 68 0 - 9.9-14.4 HB2 LYS 51 - HG2 MET 42 far 0 65 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (2.31, 2.31, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 76 + HG2 MET 76 OK 100 100 - 100 HG2 MET 42 + HG2 MET 42 OK 44 44 - 100 Peak 2553 from cnoeabs.peaks (2.53, 2.31, 32.05 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 76 + HG2 MET 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 64 - HG2 MET 76 far 0 93 0 - 7.9-12.5 HG2 MET 59 - HG2 MET 76 far 0 100 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (1.79, 2.31, 32.05 ppm; 4.37 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 76 + HG2 MET 76 OK 100 100 100 100 2.1-3.4 3.4=100 HB3 GLU 49 + HG2 MET 42 OK 23 66 60 57 4.4-7.6 1606/3.0=16, ~1599=12...(9) HB2 LYS 84 - HG2 MET 42 far 0 59 0 - 6.8-13.7 HB2 ARG 66 - HG2 MET 76 far 0 100 0 - 8.0-14.5 HG2 PRO 11 - HG2 MET 42 far 0 67 0 - 8.2-18.7 QE MET 76 - HG2 MET 42 far 0 68 0 - 9.1-13.7 HB2 LYS 84 - HG2 MET 76 far 0 95 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (8.00, 2.31, 32.05 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 77 + HG2 MET 76 OK 100 100 100 100 4.6-5.1 7077/3.0=98, 7078/3.0=97...(8) H GLY 44 - HG2 MET 42 poor 18 67 85 31 4.3-8.0 6574/8058=19...(3) H TYR 60 - HG2 MET 76 far 0 89 0 - 8.3-10.2 H ALA 77 - HG2 MET 42 far 0 68 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2556 from cnoeabs.peaks (8.71, 2.53, 32.05 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HG3 MET 76 OK 100 100 100 100 2.8-3.8 7066=100, 2548/1.8=66...(14) Violated in 1 structures by 0.01 A. Peak 2557 from cnoeabs.peaks (4.07, 2.53, 32.05 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 76 + HG3 MET 76 OK 100 100 100 100 2.2-3.7 3.9=91, 2524/1.8=81...(17) HB3 SER 24 - HG3 MET 27 far 0 81 0 - 6.1-8.1 HB3 SER 24 - HG2 MET 27 far 0 82 0 - 6.4-8.7 HA LYS 80 - HG3 MET 76 far 0 87 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (1.72, 2.53, 32.05 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: * HB2 MET 76 + HG3 MET 76 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LYS 26 + HG3 MET 27 OK 20 52 85 46 3.8-6.8 4.3/6308=20, 2536=15...(5) HB2 LEU 62 - HG2 MET 59 far 9 59 15 - 4.7-6.9 HG3 ARG 63 - HG2 MET 59 far 7 65 10 - 4.7-9.5 HB2 LYS 26 - HG2 MET 27 far 5 53 10 - 4.9-6.1 HB3 LEU 62 - HG2 MET 59 far 0 61 0 - 5.4-7.2 HD3 LYS 80 - HG2 MET 59 far 0 71 0 - 5.7-11.3 HB3 LEU 62 - HG2 MET 27 far 0 64 0 - 7.4-10.2 HD3 LYS 80 - HG3 MET 76 far 0 89 0 - 7.4-10.3 HB2 LEU 62 - HG2 MET 27 far 0 62 0 - 7.4-10.1 HB2 LEU 62 - HG3 MET 27 far 0 61 0 - 7.8-11.2 HB3 LEU 62 - HG3 MET 27 far 0 63 0 - 8.1-11.5 HB2 MET 76 - HG2 MET 59 far 0 86 0 - 8.3-12.9 HB3 LEU 41 - HG3 MET 76 far 0 68 0 - 8.8-11.7 HG3 ARG 63 - HG3 MET 76 far 0 83 0 - 9.1-12.6 HB ILE 22 - HG3 MET 27 far 0 78 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (1.63, 2.53, 32.05 ppm; 3.60 A): 1 out of 10 assignments used, quality = 1.00: * HB3 MET 76 + HG3 MET 76 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 62 - HG2 MET 27 far 0 89 0 - 5.1-10.6 HG LEU 62 - HG3 MET 27 far 0 88 0 - 5.5-11.8 HG LEU 62 - HG2 MET 59 far 0 86 0 - 5.6-6.8 HG2 ARG 66 - HG3 MET 76 far 0 100 0 - 7.0-13.5 HB3 MET 76 - HG2 MET 59 far 0 86 0 - 7.5-12.7 HG3 ARG 66 - HG3 MET 76 far 0 100 0 - 8.3-13.6 HD3 LYS 37 - HG3 MET 76 far 0 89 0 - 8.8-12.5 HG3 ARG 66 - HG2 MET 27 far 0 89 0 - 9.6-13.7 HG12 ILE 38 - HG3 MET 76 far 0 98 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (2.31, 2.53, 32.05 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 76 + HG3 MET 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 76 - HG2 MET 59 far 0 86 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (2.53, 2.53, 32.05 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 MET 76 + HG3 MET 76 OK 100 100 - 100 HG2 MET 27 + HG2 MET 27 OK 89 89 - 100 HG3 MET 27 + HG3 MET 27 OK 87 87 - 100 HG2 MET 59 + HG2 MET 59 OK 86 86 - 100 Peak 2562 from cnoeabs.peaks (1.79, 2.53, 32.05 ppm; 4.14 A): 1 out of 10 assignments used, quality = 1.00: * QE MET 76 + HG3 MET 76 OK 100 100 100 100 2.5-3.4 3.4=100 QE MET 76 - HG2 MET 59 far 0 86 0 - 7.3-12.8 HG2 ARG 25 - HG3 MET 27 far 0 78 0 - 7.5-10.2 HG2 ARG 25 - HG2 MET 27 far 0 79 0 - 7.5-11.2 HB2 ARG 66 - HG3 MET 76 far 0 100 0 - 7.7-13.4 HG3 ARG 25 - HG3 MET 27 far 0 82 0 - 7.9-10.3 HG3 ARG 25 - HG2 MET 27 far 0 83 0 - 8.3-11.3 HB2 ARG 66 - HG2 MET 27 far 0 89 0 - 9.4-12.1 HB2 ARG 66 - HG3 MET 27 far 0 88 0 - 9.4-13.7 HB2 ARG 66 - HG2 MET 59 far 0 86 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (8.00, 2.53, 32.05 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 77 + HG3 MET 76 OK 100 100 100 100 4.7-5.1 7077/3.0=90, 7078/3.0=87...(10) H TYR 60 + HG2 MET 59 OK 71 71 100 100 2.3-4.9 6790/6779=72...(13) H TYR 60 - HG3 MET 76 far 0 89 0 - 7.0-10.5 H TYR 60 - HG2 MET 27 far 0 74 0 - 7.9-10.7 H ALA 77 - HG2 MET 59 far 0 86 0 - 8.3-11.9 H TYR 60 - HG3 MET 27 far 0 73 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (8.71, 1.79, 16.27 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + QE MET 76 OK 100 100 100 100 3.1-4.8 6.1=100 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (4.07, 1.79, 16.27 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: * HA MET 76 + QE MET 76 OK 100 100 100 100 1.9-4.1 3.0/2546=83, 3.0/2537=83...(14) HA LYS 80 + QE MET 76 OK 50 87 60 96 4.4-7.5 3.0/8797=89, 4.5/8869=45...(4) Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (2.31, 1.79, 16.27 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 76 + QE MET 76 OK 100 100 100 100 2.1-3.4 3.4=100 HG2 MET 42 - QE MET 76 far 0 76 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (2.53, 1.79, 16.27 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 76 + QE MET 76 OK 100 100 100 100 2.5-3.4 3.4=100 HG3 GLU 64 - QE MET 76 lone 1 93 25 3 5.0-11.1 6794/2571=2 HG2 MET 59 - QE MET 76 far 0 100 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (1.79, 1.79, 16.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 76 + QE MET 76 OK 100 100 - 100 Peak 2571 from cnoeabs.peaks (8.00, 1.79, 16.27 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 77 + QE MET 76 OK 100 100 100 100 4.3-4.7 7081=100, 7077/2537=100...(10) H TYR 60 + QE MET 76 OK 81 89 95 96 4.7-9.3 4.5/8792=84, 6.5/8793=64...(4) Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (8.00, 4.20, 55.39 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 77 + HA ALA 77 OK 100 100 100 100 2.8-2.8 3.0=100 H TYR 60 - HA ALA 77 far 0 89 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (4.20, 4.20, 55.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 77 + HA ALA 77 OK 100 100 - 100 Peak 2574 from cnoeabs.peaks (1.67, 4.20, 55.39 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 77 + HA ALA 77 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 84 - HA ALA 77 far 0 100 0 - 6.7-14.9 HD2 LYS 84 - HA ALA 77 far 0 100 0 - 7.7-14.7 HG3 ARG 63 - HA ALA 77 far 0 63 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2575 from cnoeabs.peaks (8.60, 4.20, 55.39 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + HA ALA 77 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 75 - HA ALA 77 far 0 83 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (7.69, 4.20, 55.39 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HA ALA 77 OK 100 100 100 100 3.4-3.7 7116=100, 7123/2634=63...(9) H LEU 62 - HA ALA 77 far 0 73 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2577 from cnoeabs.peaks (2.05, 4.20, 55.39 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HA ALA 77 OK 100 100 100 100 3.0-4.3 2634=73, 1.8/2646=70...(12) HG3 GLU 56 + HA ALA 77 OK 94 99 95 100 3.2-5.7 ~8317=51, 3.0/8829=43...(20) HB2 GLU 72 - HA ALA 77 far 0 100 0 - 10.0-11.2 Violated in 1 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (1.94, 4.20, 55.39 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + HA ALA 77 OK 99 100 100 99 2.5-3.4 2646=73, 1.8/2634=56...(15) HB2 GLU 56 + HA ALA 77 OK 75 76 100 99 2.3-3.4 1.8/8829=44, ~8318=40...(23) HB VAL 81 - HA ALA 77 far 14 97 15 - 5.1-5.9 QE MET 59 - HA ALA 77 far 0 99 0 - 5.2-9.1 QE MET 82 - HA ALA 77 far 0 81 0 - 6.8-9.9 HG2 GLU 75 - HA ALA 77 far 0 83 0 - 7.1-9.0 HB2 GLU 75 - HA ALA 77 far 0 63 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (4.03, 1.67, 20.50 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 74 + QB ALA 77 OK 100 100 100 100 2.6-3.3 2462=100, 8749/8337=55...(17) HA ALA 79 - QB ALA 77 far 0 100 0 - 6.5-6.8 HA ALA 61 - QB ALA 77 far 0 92 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (8.00, 1.67, 20.50 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 77 + QB ALA 77 OK 100 100 100 100 2.1-2.2 2.9=100 H TYR 60 - QB ALA 77 far 0 89 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (4.20, 1.67, 20.50 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 77 + QB ALA 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 55 - QB ALA 77 far 0 98 0 - 5.3-5.8 HA LEU 41 - QB ALA 77 far 0 60 0 - 8.8-9.7 HA SER 86 - QB ALA 77 far 0 99 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (1.67, 1.67, 20.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 77 + QB ALA 77 OK 100 100 - 100 Peak 2583 from cnoeabs.peaks (8.60, 1.67, 20.50 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 78 + QB ALA 77 OK 100 100 100 100 2.4-2.8 3.6=100 H GLU 75 + QB ALA 77 OK 78 83 100 95 4.8-5.2 3.6/2462=57...(11) Violated in 0 structures by 0.00 A. Peak 2584 from cnoeabs.peaks (8.60, 3.42, 66.96 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 78 + HA VAL 78 OK 100 100 100 100 2.8-2.8 3.0=100 H VAL 78 - HA VAL 50 far 0 97 0 - 7.4-8.3 H GLU 75 - HA VAL 78 far 0 83 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (3.42, 3.42, 66.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 78 + HA VAL 78 OK 100 100 - 100 HA VAL 50 + HA VAL 50 OK 95 95 - 100 Peak 2586 from cnoeabs.peaks (2.23, 3.42, 66.96 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 78 + HA VAL 78 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 50 + HA VAL 50 OK 95 95 100 100 2.6-3.0 3.0=100 HG2 GLU 56 - HA VAL 78 far 0 73 0 - 6.0-8.2 HB2 ARG 16 - HA VAL 50 far 0 96 0 - 7.2-9.0 HG2 GLU 56 - HA VAL 50 far 0 68 0 - 7.5-10.5 HB VAL 78 - HA VAL 50 far 0 97 0 - 7.5-8.5 HB VAL 50 - HA VAL 78 far 0 99 0 - 8.1-9.4 HB2 PRO 11 - HA VAL 50 far 0 80 0 - 8.5-16.5 HG2 GLU 40 - HA VAL 78 far 0 71 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2587 from cnoeabs.peaks (0.91, 3.42, 66.96 ppm; 3.31 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 78 + HA VAL 78 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 41 - HA VAL 78 far 5 97 5 - 4.8-6.0 QD1 ILE 19 - HA VAL 50 far 0 80 0 - 4.9-6.5 QG1 VAL 78 - HA VAL 50 far 0 97 0 - 5.0-6.3 QD1 LEU 41 - HA VAL 50 far 0 92 0 - 7.5-8.9 QD1 ILE 33 - HA VAL 78 far 0 100 0 - 9.4-10.7 QD1 ILE 19 - HA VAL 78 far 0 85 0 - 9.6-11.3 QD1 ILE 33 - HA VAL 50 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (1.28, 3.42, 66.96 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 78 + HA VAL 78 OK 100 100 100 100 2.2-2.5 3.2=100 QG2 VAL 78 + HA VAL 50 OK 31 97 40 79 4.5-5.5 8218/8834=25, 2606=24...(12) HD3 LYS 51 - HA VAL 50 far 0 73 0 - 6.9-9.1 HD2 LYS 51 - HA VAL 50 far 0 71 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2589 from cnoeabs.peaks (7.29, 3.42, 66.96 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + HA VAL 78 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 79 - HA VAL 50 far 0 97 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2590 from cnoeabs.peaks (8.38, 3.42, 66.96 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 81 + HA VAL 78 OK 100 100 100 100 3.1-3.7 7135=89, 7158/7154=64...(13) H ALA 57 - HA VAL 78 far 0 83 0 - 6.5-7.5 H VAL 81 - HA VAL 50 far 0 97 0 - 7.7-8.5 H ALA 57 - HA VAL 50 far 0 78 0 - 8.0-8.9 H GLU 40 - HA VAL 50 far 0 93 0 - 8.4-10.4 H GLU 40 - HA VAL 78 far 0 97 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (1.93, 3.42, 66.96 ppm; 3.40 A): 3 out of 13 assignments used, quality = 0.99: * HB VAL 81 + HA VAL 78 OK 94 100 100 94 2.4-3.0 2730=42, 2731/2590=33...(17) QE MET 42 + HA VAL 50 OK 65 68 100 95 1.9-3.2 8157/3.2=40, 8008=39...(22) QE MET 42 + HA VAL 78 OK 62 73 90 93 2.8-5.3 8008=35, 8018/3.2=34...(23) QE MET 82 - HA VAL 78 far 5 97 5 - 3.9-6.4 HB3 LYS 80 - HA VAL 78 far 0 97 0 - 5.0-6.2 HB VAL 81 - HA VAL 50 far 0 97 0 - 5.5-6.2 HB2 GLU 56 - HA VAL 78 far 0 96 0 - 6.3-7.4 QE MET 82 - HA VAL 50 far 0 93 0 - 6.6-8.2 HG3 PRO 11 - HA VAL 50 far 0 87 0 - 7.1-18.0 QE MET 59 - HA VAL 78 far 0 100 0 - 8.7-12.7 HB2 GLU 56 - HA VAL 50 far 0 91 0 - 8.8-10.3 HG3 PRO 43 - HA VAL 78 far 0 78 0 - 8.8-11.2 HB3 LYS 80 - HA VAL 50 far 0 92 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (3.73, 2.23, 31.29 ppm; 3.78 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 75 + HB VAL 78 OK 100 100 100 100 2.7-3.7 2489=100, 8785/2.1=66...(17) HD2 PRO 11 + HB2 PRO 11 OK 53 53 100 100 3.0-4.0 3.0=100 HA GLU 75 - HG2 GLN 71 poor 18 88 20 - 4.7-7.2 HA LEU 35 - HG2 GLN 71 far 0 51 0 - 6.0-8.1 HA ALA 39 - HB VAL 78 far 0 73 0 - 6.4-8.2 HA ILE 19 - HB2 PRO 11 far 0 53 0 - 6.8-12.2 HA VAL 81 - HB VAL 78 far 0 99 0 - 7.8-8.2 HA LEU 35 - HB VAL 78 far 0 65 0 - 8.2-9.6 HA ALA 39 - HB2 PRO 11 far 0 36 0 - 8.8-15.3 HA ARG 36 - HG2 GLN 71 far 0 69 0 - 9.6-11.5 HA ARG 36 - HB2 PRO 11 far 0 43 0 - 9.7-15.1 HA ALA 39 - HG2 GLN 71 far 0 58 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (8.60, 2.23, 31.29 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 78 + HB VAL 78 OK 100 100 100 100 2.4-2.7 7095=100, 7097/2.1=73...(13) H GLU 75 + HG2 GLN 71 OK 27 67 70 59 3.3-5.6 7033/2353=21...(10) H GLU 75 - HB VAL 78 far 0 83 0 - 5.3-6.2 H VAL 78 - HG2 GLN 71 far 0 88 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (3.42, 2.23, 31.29 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 78 + HB VAL 78 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 43 - HB VAL 78 far 0 99 0 - 6.7-8.4 HA VAL 50 - HB VAL 78 far 0 99 0 - 7.5-8.5 HA VAL 50 - HB2 PRO 11 far 0 56 0 - 8.5-16.5 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (2.23, 2.23, 31.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 78 + HB VAL 78 OK 100 100 - 100 HG2 GLN 71 + HG2 GLN 71 OK 87 87 - 100 HB2 PRO 11 + HB2 PRO 11 OK 43 43 - 100 Peak 2596 from cnoeabs.peaks (0.91, 2.23, 31.29 ppm; 3.09 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 78 + HB VAL 78 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 + HB VAL 78 OK 87 97 100 90 2.4-3.8 2608/2.1=33, 7984=20...(19) QD1 ILE 19 - HB2 PRO 11 poor 15 43 60 58 2.2-9.3 7404/2.3=33, ~8566=11...(11) QD1 ILE 33 - HG2 GLN 71 far 13 88 15 - 3.9-6.1 QD1 LEU 41 - HG2 GLN 71 far 12 82 15 - 4.4-6.4 QG1 VAL 78 - HG2 GLN 71 far 0 88 0 - 8.1-10.3 QD1 ILE 33 - HB VAL 78 far 0 100 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2597 from cnoeabs.peaks (1.28, 2.23, 31.29 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 78 + HB VAL 78 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 37 - HG2 GLN 71 far 9 88 10 - 4.3-6.7 QG2 THR 30 - HG2 GLN 71 far 0 88 0 - 5.7-7.4 QG2 VAL 78 - HG2 GLN 71 far 0 88 0 - 6.2-8.6 QG2 THR 70 - HG2 GLN 71 far 0 71 0 - 6.6-7.2 HD3 LYS 51 - HB2 PRO 11 far 0 39 0 - 7.6-20.3 HG2 LYS 37 - HB VAL 78 far 0 100 0 - 8.1-9.7 HD2 LYS 51 - HB2 PRO 11 far 0 37 0 - 8.7-20.6 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (7.29, 2.23, 31.29 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + HB VAL 78 OK 100 100 100 100 2.4-2.8 7107=100, 2604/2.1=61...(16) H ILE 33 - HG2 GLN 71 far 0 51 0 - 7.5-9.0 H ALA 79 - HG2 GLN 71 far 0 88 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (8.60, 0.91, 22.23 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + QG1 VAL 78 OK 100 100 100 100 3.7-3.8 4.0=96, 7097/2.1=89...(11) H GLU 75 - QG1 VAL 78 far 0 83 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (3.42, 0.91, 22.23 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 78 + QG1 VAL 78 OK 100 100 100 100 2.2-2.5 3.2=100 HD3 PRO 43 + QG1 VAL 78 OK 53 99 75 71 4.1-5.2 3.8/8853=26, 4.8/8044=17...(10) HA VAL 50 - QG1 VAL 78 far 0 99 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (2.23, 0.91, 22.23 ppm; 2.94 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 78 + QG1 VAL 78 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 40 - QG1 VAL 78 far 0 71 0 - 5.6-9.0 HB2 GLU 40 - QG1 VAL 78 far 0 71 0 - 6.2-7.5 HB VAL 50 - QG1 VAL 78 far 0 99 0 - 7.2-8.6 HG2 GLU 56 - QG1 VAL 78 far 0 73 0 - 7.3-9.3 HB2 ARG 16 - QG1 VAL 78 far 0 100 0 - 7.7-10.2 HG2 GLN 71 - QG1 VAL 78 far 0 100 0 - 8.1-10.3 HG2 GLU 72 - QG1 VAL 78 far 0 87 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (0.91, 0.91, 22.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 78 + QG1 VAL 78 OK 100 100 - 100 Peak 2603 from cnoeabs.peaks (1.28, 0.91, 22.23 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 78 + QG1 VAL 78 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 LYS 37 - QG1 VAL 78 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (7.29, 0.91, 22.23 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + QG1 VAL 78 OK 100 100 100 100 3.0-3.8 7107/2.1=84, 4.3=78...(19) Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (8.60, 1.28, 24.31 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 78 + QG2 VAL 78 OK 100 100 100 100 1.9-2.3 7097=100, 7095/2.1=65...(17) H GLU 75 + QG2 VAL 78 OK 65 83 85 92 4.0-5.1 3.0/8785=40...(19) Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (3.42, 1.28, 24.31 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 78 + QG2 VAL 78 OK 100 100 100 100 2.2-2.5 3.2=100 HA VAL 50 + QG2 VAL 78 OK 31 99 40 79 4.5-5.5 8834/8218=25, 2588=23...(12) HD3 PRO 43 - QG2 VAL 78 far 0 99 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (2.23, 1.28, 24.31 ppm; 3.12 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 78 + QG2 VAL 78 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 40 - QG2 VAL 78 far 0 71 0 - 5.7-8.9 HG2 GLN 71 - QG2 VAL 78 far 0 100 0 - 6.2-8.6 HB VAL 50 - QG2 VAL 78 far 0 99 0 - 6.4-7.8 HG2 GLU 56 - QG2 VAL 78 far 0 73 0 - 6.5-8.2 HB2 GLU 40 - QG2 VAL 78 far 0 71 0 - 6.5-8.4 HB2 ARG 16 - QG2 VAL 78 far 0 100 0 - 7.9-9.7 HG2 GLU 72 - QG2 VAL 78 far 0 87 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (0.91, 1.28, 24.31 ppm; 2.80 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 78 + QG2 VAL 78 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 41 + QG2 VAL 78 OK 91 97 100 95 2.0-3.1 2.1/7979=24, 3.1/7969=23...(28) QD1 ILE 33 - QG2 VAL 78 far 0 100 0 - 5.9-7.4 QD1 ILE 19 - QG2 VAL 78 far 0 85 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 2609 from cnoeabs.peaks (1.28, 1.28, 24.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 78 + QG2 VAL 78 OK 100 100 - 100 Peak 2610 from cnoeabs.peaks (7.29, 1.28, 24.31 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + QG2 VAL 78 OK 100 100 100 100 3.5-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (7.29, 4.03, 54.67 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 79 + HA ALA 79 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (4.03, 4.03, 54.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 79 + HA ALA 79 OK 100 100 - 100 HA ALA 48 + HA ALA 48 OK 93 93 - 100 Peak 2613 from cnoeabs.peaks (1.47, 4.03, 54.67 ppm; 2.80 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 79 + HA ALA 79 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 45 - HA ALA 48 far 0 93 0 - 6.7-7.3 HG3 LYS 80 - HA ALA 79 far 0 87 0 - 7.1-7.9 QB ALA 45 - HA ALA 79 far 0 99 0 - 7.1-8.5 HB3 ARG 16 - HA ALA 48 far 0 84 0 - 7.2-10.2 QB ALA 39 - HA ALA 48 far 0 53 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2614 from cnoeabs.peaks (7.69, 4.03, 54.67 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + HA ALA 79 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (8.34, 4.03, 54.67 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.98: * H MET 82 + HA ALA 79 OK 98 100 100 98 3.4-4.4 7155=64, 7132/3.6=49...(9) Violated in 7 structures by 0.11 A. Peak 2616 from cnoeabs.peaks (2.09, 4.03, 54.67 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.99: * HB2 MET 82 + HA ALA 79 OK 99 100 100 99 2.9-5.0 7164/2615=67...(8) HB2 LEU 41 - HA ALA 79 far 8 78 10 - 5.5-8.4 HB3 GLU 75 - HA ALA 79 far 0 76 0 - 6.8-9.0 HG2 PRO 43 - HA ALA 79 far 0 65 0 - 7.2-10.1 HB3 PRO 43 - HA ALA 79 far 0 93 0 - 9.6-12.2 Violated in 8 structures by 0.09 A. Peak 2617 from cnoeabs.peaks (2.12, 4.03, 54.67 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.97: * HB3 MET 82 + HA ALA 79 OK 97 100 100 97 2.5-5.1 7165/2615=56, 2766=49...(9) HB2 GLN 83 - HA ALA 79 poor 17 73 40 59 3.4-7.2 4.0/8874=40, ~8933=13...(5) HB3 GLN 83 - HA ALA 79 poor 15 76 35 55 3.6-7.5 4.0/8874=40, ~8933=13...(4) HB2 LEU 41 - HA ALA 79 far 5 97 5 - 5.5-8.4 HB3 GLU 75 - HA ALA 79 far 0 97 0 - 6.8-9.0 HG2 ARG 16 - HA ALA 48 far 0 84 0 - 9.4-12.7 Violated in 9 structures by 0.18 A. Peak 2618 from cnoeabs.peaks (4.07, 1.47, 17.46 ppm; 2.93 A): 2 out of 4 assignments used, quality = 0.93: * HA MET 76 + QB ALA 79 OK 77 100 100 77 2.5-3.0 7102/7111=41, 2529=32...(6) HA LYS 80 + QB ALA 79 OK 69 87 100 79 3.6-4.0 2529=28, 2.9/7121=23...(14) HA3 GLY 47 - QB ALA 39 far 0 44 0 - 7.0-9.8 HB3 SER 24 - QB ALA 39 far 0 51 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (7.29, 1.47, 17.46 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 79 + QB ALA 79 OK 100 100 100 100 2.0-2.2 2.9=100 HE ARG 63 - QB ALA 79 far 0 85 0 - 9.2-12.1 H ALA 79 - QB ALA 39 far 0 57 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (4.03, 1.47, 17.46 ppm; 2.88 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 79 + QB ALA 79 OK 100 100 100 100 2.1-2.1 2.1=100 HA PHE 74 - QB ALA 79 far 0 100 0 - 7.1-7.9 HB3 SER 24 - QB ALA 39 far 0 28 0 - 7.7-10.0 HD3 PRO 11 - QB ALA 39 far 0 57 0 - 7.8-12.8 HA3 GLY 44 - QB ALA 39 far 0 37 0 - 8.3-10.6 HA PHE 74 - QB ALA 39 far 0 56 0 - 8.5-9.7 HA ALA 48 - QB ALA 39 far 0 55 0 - 9.3-12.0 HA ILE 33 - QB ALA 39 far 0 57 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2621 from cnoeabs.peaks (1.47, 1.47, 17.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 79 + QB ALA 79 OK 100 100 - 100 QB ALA 39 + QB ALA 39 OK 28 28 - 100 Peak 2622 from cnoeabs.peaks (7.69, 1.47, 17.46 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + QB ALA 79 OK 100 100 100 100 2.5-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (7.69, 4.09, 58.37 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 80 + HA MET 76 OK 67 86 95 82 4.1-5.1 7119/7102=44, 7115=41...(6) Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (4.09, 4.09, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 HA MET 76 + HA MET 76 OK 69 69 - 100 Peak 2625 from cnoeabs.peaks (2.05, 4.09, 58.37 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 80 - HA MET 76 far 0 86 0 - 4.9-6.6 HG3 GLU 56 - HA LYS 80 far 0 99 0 - 5.8-8.5 HB2 GLU 72 - HA MET 76 far 0 86 0 - 7.3-8.3 HG LEU 41 - HA MET 76 far 0 84 0 - 7.8-10.3 HG3 GLU 56 - HA MET 76 far 0 84 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (1.94, 4.09, 58.37 ppm; 3.41 A): 3 out of 14 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 75 + HA MET 76 OK 41 65 90 70 3.1-6.6 ~7061=30, ~7059=18...(12) HB2 GLU 75 + HA MET 76 OK 28 48 90 65 4.5-5.6 ~7059=28, ~7061=18...(10) HB3 LYS 80 - HA MET 76 far 0 86 0 - 5.0-6.3 QE MET 82 - HA LYS 80 far 0 81 0 - 5.3-8.2 HB VAL 81 - HA LYS 80 far 0 97 0 - 5.9-6.0 QE MET 82 - HA MET 76 far 0 63 0 - 6.1-10.5 HB2 GLU 56 - HA MET 76 far 0 59 0 - 6.8-7.9 HB2 GLU 56 - HA LYS 80 far 0 76 0 - 6.9-7.5 QE MET 59 - HA LYS 80 far 0 99 0 - 7.2-11.9 HB VAL 81 - HA MET 76 far 0 80 0 - 8.1-8.7 QE MET 59 - HA MET 76 far 0 83 0 - 8.7-12.1 HG2 GLU 75 - HA LYS 80 far 0 83 0 - 8.8-12.5 HB2 GLU 75 - HA LYS 80 far 0 63 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (1.40, 4.09, 58.37 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-3.6 3.8=86, 1.8/2670=66...(19) HG2 LYS 80 - HA MET 76 far 0 86 0 - 7.3-8.6 QB ALA 61 - HA MET 76 far 0 85 0 - 8.2-10.0 Violated in 1 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (1.45, 4.09, 58.37 ppm; 3.07 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 98 100 100 98 2.6-3.9 1.8/2627=52, 3.8=51...(16) QB ALA 79 + HA LYS 80 OK 72 87 100 82 3.6-4.0 2618=36, 7121/2.9=22...(12) QB ALA 79 + HA MET 76 OK 55 69 100 79 2.5-3.0 2618=40, 2.9/7102=39...(10) HG3 LYS 84 - HA LYS 80 poor 17 85 20 - 4.3-10.0 HG2 LYS 84 - HA LYS 80 far 8 85 10 - 3.7-10.7 HG3 LYS 80 - HA MET 76 far 0 86 0 - 7.1-9.0 HG3 LYS 84 - HA MET 76 far 0 67 0 - 8.2-15.3 HG2 LYS 84 - HA MET 76 far 0 67 0 - 8.2-15.6 QB ALA 45 - HA LYS 80 far 0 96 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (1.56, 4.09, 58.37 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.3-4.7 2681=99, 3.0/2627=81...(20) HD2 LYS 80 - HA MET 76 far 0 86 0 - 7.1-9.3 Violated in 1 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (1.70, 4.09, 58.37 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 80 + HA LYS 80 OK 99 100 100 99 2.1-4.6 3.0/2627=50, 3.0/2670=46...(22) HB2 MET 76 + HA MET 76 OK 71 71 100 100 3.0-3.0 3.0=100 HD3 LYS 80 - HA MET 76 far 0 86 0 - 6.2-8.4 HB2 MET 76 - HA LYS 80 far 0 89 0 - 7.9-9.0 HB2 MET 42 - HA LYS 80 far 0 93 0 - 9.5-12.9 HB2 MET 42 - HA MET 76 far 0 76 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2633 from cnoeabs.peaks (8.38, 4.09, 58.37 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 81 + HA LYS 80 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 81 - HA MET 76 far 0 86 0 - 6.4-7.0 H ALA 57 - HA MET 76 far 0 65 0 - 8.0-8.4 H ALA 57 - HA LYS 80 far 0 83 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2634 from cnoeabs.peaks (4.20, 2.05, 32.84 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 77 + HB2 LYS 80 OK 100 100 100 100 3.0-4.3 2646/1.8=83...(12) HA SER 86 - HB2 LYS 80 far 0 99 0 - 6.1-14.4 HB THR 55 - HB2 LYS 80 far 0 98 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (7.69, 2.05, 32.84 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.7-3.0 7123=100, 2647/1.8=74...(21) Violated in 0 structures by 0.00 A. Peak 2636 from cnoeabs.peaks (4.09, 2.05, 32.84 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 76 - HB2 LYS 80 poor 17 87 20 - 4.9-6.6 Violated in 0 structures by 0.00 A. Peak 2637 from cnoeabs.peaks (2.05, 2.05, 32.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 2638 from cnoeabs.peaks (1.94, 2.05, 32.84 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 - HB2 LYS 80 far 0 76 0 - 4.4-5.9 HB VAL 81 - HB2 LYS 80 far 0 97 0 - 4.7-6.7 QE MET 59 - HB2 LYS 80 far 0 99 0 - 5.5-10.2 QE MET 82 - HB2 LYS 80 far 0 81 0 - 6.6-9.6 HG2 GLU 75 - HB2 LYS 80 far 0 83 0 - 8.2-12.0 HB2 GLU 75 - HB2 LYS 80 far 0 63 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (1.40, 2.05, 32.84 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.7-3.0 3.0=100 QB ALA 61 - HB2 LYS 80 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (1.45, 2.05, 32.84 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 QB ALA 79 + HB2 LYS 80 OK 80 87 100 93 4.1-4.9 3.6/7123=61, 2652/1.8=32...(9) HG3 LYS 84 - HB2 LYS 80 far 8 85 10 - 5.1-11.9 HG2 LYS 84 - HB2 LYS 80 far 4 85 5 - 4.5-12.6 QB ALA 45 - HB2 LYS 80 far 0 96 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (1.56, 2.05, 32.84 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.6-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (1.70, 2.05, 32.84 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.3 3.5=100 HB2 MET 76 - HB2 LYS 80 far 13 89 15 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (2.90, 2.05, 32.84 ppm; 6.01 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 4.3-5.4 5.2=100 HE3 LYS 80 + HB2 LYS 80 OK 96 96 100 100 4.2-4.8 5.2=100 Violated in 0 structures by 0.00 A. Peak 2644 from cnoeabs.peaks (2.92, 2.05, 32.84 ppm; 6.01 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 4.2-4.8 5.2=100 HE2 LYS 80 + HB2 LYS 80 OK 96 96 100 100 4.3-5.4 5.2=100 Violated in 0 structures by 0.00 A. Peak 2645 from cnoeabs.peaks (8.38, 2.05, 32.84 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 81 + HB2 LYS 80 OK 100 100 100 100 2.4-4.2 2657/1.8=96, 4.7=88...(12) H ALA 57 - HB2 LYS 80 far 0 83 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (4.20, 1.94, 32.84 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 77 + HB3 LYS 80 OK 100 100 100 100 2.5-3.4 2634/1.8=70, 2578=57...(15) HA SER 86 - HB3 LYS 80 far 0 99 0 - 7.9-15.0 HA ARG 25 - HB VAL 69 far 0 80 0 - 8.2-9.9 HB THR 55 - HB3 LYS 80 far 0 98 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 2647 from cnoeabs.peaks (7.69, 1.94, 32.84 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-2.4 7123/1.8=88, 4.0=82...(26) H LEU 62 - HB VAL 69 far 0 73 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 2648 from cnoeabs.peaks (4.09, 1.94, 32.84 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HA MET 76 - HB3 LYS 80 poor 12 87 25 55 5.0-6.3 7115/2647=21...(8) HA ARG 31 - HB VAL 69 far 0 65 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (2.05, 1.94, 32.84 ppm; 2.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 56 + HB3 LYS 80 OK 45 99 70 64 3.2-5.8 8326/3.5=14, 1866=12...(13) HB3 MET 27 - HB VAL 69 poor 17 87 20 - 3.9-5.0 HB2 GLU 72 - HB VAL 69 far 0 100 0 - 9.0-10.1 HB3 LYS 26 - HB VAL 69 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (1.94, 1.94, 32.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 HB VAL 69 + HB VAL 69 OK 100 100 - 100 Peak 2651 from cnoeabs.peaks (1.40, 1.94, 32.84 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 QB ALA 61 + HB VAL 69 OK 99 100 100 100 4.6-5.1 8609/2.1=85, 8432/3.0=57...(13) HG LEU 35 - HB VAL 69 far 0 78 0 - 7.1-8.7 HB3 LEU 20 - HB VAL 69 far 0 68 0 - 8.1-12.0 HG3 LYS 26 - HB VAL 69 far 0 98 0 - 9.3-12.4 QB ALA 61 - HB3 LYS 80 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (1.45, 1.94, 32.84 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 79 + HB3 LYS 80 OK 81 87 100 93 4.0-4.6 3.6/2647=55, 2640/1.8=35...(12) HG3 LYS 84 - HB3 LYS 80 far 8 85 10 - 5.0-12.1 HG2 LYS 84 - HB3 LYS 80 far 4 85 5 - 5.1-12.3 QB ALA 45 - HB3 LYS 80 far 0 96 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.56, 1.94, 32.84 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.1-3.8 3.5=100 HB3 LEU 35 - HB VAL 69 far 0 71 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.70, 1.94, 32.84 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-3.6 3.5=100 HB2 MET 76 - HB3 LYS 80 poor 11 89 30 43 5.9-7.1 8789/8883=16...(4) HB2 MET 42 - HB3 LYS 80 far 0 93 0 - 8.9-12.4 HB2 MET 76 - HB VAL 69 far 0 88 0 - 9.2-9.9 HB2 LYS 26 - HB VAL 69 far 0 97 0 - 9.5-11.6 HG2 ARG 31 - HB VAL 69 far 0 98 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (2.90, 1.94, 32.84 ppm; 5.39 A): 5 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.9-4.8 5.2=100 HE3 LYS 80 + HB3 LYS 80 OK 96 96 100 100 3.8-5.3 5.2=100 HB3 ASP 73 + HB VAL 69 OK 95 95 100 100 4.4-4.9 8724/3.0=69, 8742/4.4=66...(10) HB3 HIS 68 + HB VAL 69 OK 81 90 90 100 5.9-7.0 4.6/6942=80, 3.0/8632=75...(14) HB2 HIS 68 + HB VAL 69 OK 78 92 85 100 5.7-7.0 4.6/6942=80, 3.0/8632=75...(14) HB2 CYS 54 - HB VAL 69 poor 6 100 25 26 6.1-9.3 ~8265=20, 8619/2.1=5 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.92, 1.94, 32.84 ppm; 5.39 A): 5 out of 6 assignments used, quality = 1.00: * HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.8-5.3 5.2=100 HE2 LYS 80 + HB3 LYS 80 OK 96 96 100 100 3.9-4.8 5.2=100 HB3 ASP 73 + HB VAL 69 OK 73 73 100 99 4.4-4.9 ~8625=59, 8724/3.0=53...(10) HB3 HIS 68 + HB VAL 69 OK 56 63 90 100 5.9-7.0 4.6/6942=80, 3.0/8632=75...(14) HB2 HIS 68 + HB VAL 69 OK 55 65 85 100 5.7-7.0 4.6/6942=80, 3.0/8632=75...(14) HB2 CYS 54 - HB VAL 69 poor 6 99 25 23 6.1-9.3 ~8265=20, 8619/2.1=2 Violated in 0 structures by 0.00 A. Peak 2657 from cnoeabs.peaks (8.38, 1.94, 32.84 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: * H VAL 81 + HB3 LYS 80 OK 98 100 100 98 2.5-3.6 7141=50, 2645/1.8=45...(17) H ALA 57 - HB3 LYS 80 far 0 83 0 - 6.3-7.8 H ALA 57 - HB VAL 69 far 0 83 0 - 7.3-8.7 Violated in 1 structures by 0.00 A. Peak 2658 from cnoeabs.peaks (7.69, 1.40, 24.46 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + HG2 LYS 80 OK 100 100 100 100 4.1-4.4 7125=100, 7123/3.0=94...(23) Violated in 0 structures by 0.00 A. Peak 2659 from cnoeabs.peaks (4.09, 1.40, 24.46 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.4-3.6 3.8=100 HA MET 76 - HG2 LYS 80 far 0 87 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (2.05, 1.40, 24.46 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: * HB2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LYS 26 + HG3 LYS 26 OK 77 77 100 100 2.2-3.0 2.9=100 HB3 LYS 26 + HG2 LYS 26 OK 77 77 100 100 2.3-3.0 2.9=100 HG3 GLU 56 + HG2 LYS 80 OK 67 99 80 85 2.8-6.8 8326/3.0=25, 2671/1.8=22...(16) HB3 ARG 25 + HG3 LYS 26 OK 41 67 90 68 3.0-4.9 4.4/6288=15, 1.8/7539=12...(16) HB3 ARG 25 + HG2 LYS 26 OK 32 67 70 69 3.0-6.5 4.4/6287=15, 1.8/7539=12...(16) HB3 MET 27 - HG3 LYS 26 far 3 61 5 - 4.9-8.2 HB3 MET 27 - HG2 LYS 26 far 0 61 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.94, 1.40, 24.46 ppm; 3.77 A): 5 out of 8 assignments used, quality = 1.00: * HB3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 HB VAL 81 + HG2 LYS 80 OK 60 97 65 95 4.9-6.5 3.0/7400=40...(14) HB2 GLU 56 + HG2 LYS 80 OK 54 76 85 84 4.3-6.7 ~8326=19, 2694/3.0=15...(19) HB2 ARG 25 + HG2 LYS 26 OK 29 50 75 77 3.0-6.7 4.4/6288=19, 2.9/7540=14...(15) HB2 ARG 25 + HG3 LYS 26 OK 22 50 60 74 3.7-6.4 4.4/6288=19, 7539/1.8=14...(15) QE MET 59 - HG2 LYS 80 far 15 99 15 - 4.8-10.3 QE MET 82 - HG2 LYS 80 far 0 81 0 - 7.1-8.9 HB VAL 69 - HG3 LYS 26 far 0 77 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.40, 1.40, 24.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 HG3 LYS 26 + HG3 LYS 26 OK 73 73 - 100 HG2 LYS 26 + HG2 LYS 26 OK 73 73 - 100 Peak 2663 from cnoeabs.peaks (1.45, 1.40, 24.46 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 84 - HG2 LYS 80 far 13 85 15 - 2.8-12.9 HG2 LYS 84 - HG2 LYS 80 far 4 85 5 - 3.7-13.4 QB ALA 79 - HG2 LYS 80 far 0 87 0 - 5.6-6.2 QB ALA 45 - HG2 LYS 80 far 0 96 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (1.56, 1.40, 24.46 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2665 from cnoeabs.peaks (1.70, 1.40, 24.46 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.6-2.8 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 72 72 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 72 72 100 100 2.3-3.0 2.9=100 HB2 MET 76 - HG2 LYS 80 far 0 89 0 - 8.0-9.5 HB2 MET 42 - HG2 LYS 80 far 0 93 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (2.90, 1.40, 24.46 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-4.2 3.8=100 HE3 LYS 80 + HG2 LYS 80 OK 96 96 100 100 2.0-3.4 3.8=100 HB2 CYS 54 - HG3 LYS 26 far 0 76 0 - 5.5-10.4 HB2 CYS 54 - HG2 LYS 26 far 0 76 0 - 6.1-11.9 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.92, 1.40, 24.46 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.4 3.8=100 HE2 LYS 80 + HG2 LYS 80 OK 96 96 100 100 2.1-4.2 3.8=100 HB2 CYS 54 - HG3 LYS 26 far 0 75 0 - 5.5-10.4 HB2 CYS 54 - HG2 LYS 26 far 0 75 0 - 6.1-11.9 Violated in 0 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (8.38, 1.40, 24.46 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 81 + HG2 LYS 80 OK 100 100 100 100 3.0-4.3 7142=100, 2657/3.0=98...(16) H ALA 57 - HG2 LYS 80 far 0 83 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 2669 from cnoeabs.peaks (7.69, 1.45, 24.46 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 80 + HG3 LYS 80 OK 100 100 100 100 4.5-4.7 5.0=98, 7125/1.8=95...(19) H LYS 80 - HG3 LYS 84 far 13 84 15 - 6.2-11.3 H LYS 80 - HG2 LYS 84 far 8 84 10 - 6.1-11.6 Violated in 0 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (4.09, 1.45, 24.46 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.6-3.9 3.8=100 HA LYS 80 - HG2 LYS 84 far 13 84 15 - 3.7-10.7 HA LYS 80 - HG3 LYS 84 lone 3 84 35 9 4.3-10.0 8882/8935=6, 2526/2.9=2 HA MET 76 - HG3 LYS 80 far 0 87 0 - 7.1-9.0 HA MET 76 - HG3 LYS 84 far 0 67 0 - 8.2-15.3 HA MET 76 - HG2 LYS 84 far 0 67 0 - 8.2-15.6 Violated in 5 structures by 0.01 A. Peak 2671 from cnoeabs.peaks (2.05, 1.45, 24.46 ppm; 3.52 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 GLU 56 + HG3 LYS 80 OK 48 99 60 80 3.3-7.3 8326/3.0=28, 2649/3.0=21...(14) HG2 PRO 43 - HG2 LYS 84 poor 18 72 25 - 2.7-16.5 HG2 PRO 43 - HG3 LYS 84 far 11 72 15 - 2.8-15.9 HB3 PRO 43 - HG3 LYS 84 far 5 46 10 - 4.6-17.8 HB2 LYS 80 - HG2 LYS 84 far 4 84 5 - 4.5-12.6 HB3 PRO 43 - HG2 LYS 84 far 2 46 5 - 3.4-18.8 HB2 LYS 80 - HG3 LYS 84 far 0 84 0 - 5.1-11.9 HG3 GLU 56 - HG3 LYS 84 far 0 81 0 - 5.2-16.1 HG3 GLU 56 - HG2 LYS 84 far 0 81 0 - 6.3-16.2 HG LEU 41 - HG3 LYS 84 far 0 81 0 - 6.5-17.9 HG LEU 41 - HG2 LYS 84 far 0 81 0 - 7.9-17.7 HB3 GLU 40 - HG3 LYS 84 far 0 79 0 - 9.6-20.6 HB3 GLU 40 - HG2 LYS 84 far 0 79 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.94, 1.45, 24.46 ppm; 3.77 A): 1 out of 19 assignments used, quality = 1.00: * HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 56 - HG3 LYS 80 poor 19 76 30 85 3.8-6.6 3.0/2671=20, ~8326=19...(19) QE MET 82 - HG3 LYS 84 poor 18 61 30 - 2.8-8.5 HG3 PRO 43 - HG3 LYS 84 poor 15 77 20 - 2.9-16.7 HB3 LYS 80 - HG3 LYS 84 far 4 84 5 - 5.0-12.1 HB3 LYS 80 - HG2 LYS 84 far 4 84 5 - 5.1-12.3 QE MET 82 - HG2 LYS 84 lone 1 61 40 5 3.0-8.8 7177/8935=2, 8914=1 HG3 PRO 43 - HG2 LYS 84 lone 0 77 30 1 2.0-17.4 QE MET 59 - HG3 LYS 80 far 0 99 0 - 5.5-10.3 HB VAL 81 - HG3 LYS 84 far 0 77 0 - 5.8-10.8 HB VAL 81 - HG3 LYS 80 far 0 97 0 - 6.0-7.2 HB VAL 81 - HG2 LYS 84 far 0 77 0 - 6.4-10.6 HB2 GLU 56 - HG3 LYS 84 far 0 57 0 - 6.8-15.9 QE MET 59 - HG2 LYS 84 far 0 80 0 - 7.1-19.8 QE MET 59 - HG3 LYS 84 far 0 80 0 - 7.4-19.3 QE MET 82 - HG3 LYS 80 far 0 81 0 - 7.4-10.2 HB2 GLU 75 - HG3 LYS 84 far 0 46 0 - 7.7-17.8 HB2 GLU 56 - HG2 LYS 84 far 0 57 0 - 7.9-15.8 HB2 GLU 75 - HG2 LYS 84 far 0 46 0 - 8.6-18.0 Violated in 0 structures by 0.00 A. Peak 2673 from cnoeabs.peaks (1.40, 1.45, 24.46 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 80 - HG3 LYS 84 far 13 84 15 - 2.8-12.9 HG2 LYS 80 - HG2 LYS 84 far 4 84 5 - 3.7-13.4 QB ALA 48 - HG2 LYS 84 far 0 68 0 - 9.4-14.7 QB ALA 61 - HG3 LYS 80 far 0 100 0 - 9.5-12.8 QB ALA 48 - HG3 LYS 84 far 0 68 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (1.45, 1.45, 24.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 65 65 - 100 HG2 LYS 84 + HG2 LYS 84 OK 65 65 - 100 Peak 2675 from cnoeabs.peaks (1.56, 1.45, 24.46 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 80 - HG2 LYS 84 far 4 84 5 - 3.8-14.8 HD2 LYS 80 - HG3 LYS 84 far 4 84 5 - 4.6-14.1 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (1.70, 1.45, 24.46 ppm; 3.88 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 LYS 80 - HG3 LYS 84 far 8 84 10 - 4.0-14.2 HD3 LYS 80 - HG2 LYS 84 far 8 84 10 - 4.6-14.7 HB2 MET 42 - HG3 LYS 84 far 0 73 0 - 5.7-14.5 HB2 MET 42 - HG2 LYS 84 far 0 73 0 - 6.4-15.2 HB2 MET 76 - HG3 LYS 80 far 0 89 0 - 7.2-9.9 HG3 ARG 63 - HG3 LYS 80 far 0 100 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (2.90, 1.45, 24.46 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.6-4.0 3.8=100 HE3 LYS 80 + HG3 LYS 80 OK 96 96 100 100 2.5-3.9 3.8=100 HE3 LYS 80 - HG3 LYS 84 poor 19 76 25 - 3.0-15.4 HE2 LYS 80 - HG3 LYS 84 far 13 84 15 - 4.5-15.9 HE2 LYS 80 - HG2 LYS 84 far 8 84 10 - 3.8-16.0 HE3 LYS 80 - HG2 LYS 84 lone 1 76 30 2 2.7-15.9 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (2.92, 1.45, 24.46 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.5-3.9 3.8=100 HE2 LYS 80 + HG3 LYS 80 OK 96 96 100 100 2.6-4.0 3.8=100 HE2 LYS 80 - HG3 LYS 84 far 11 76 15 - 4.5-15.9 HE2 LYS 80 - HG2 LYS 84 far 8 76 10 - 3.8-16.0 HE3 LYS 80 - HG3 LYS 84 lone 1 84 25 3 3.0-15.4 HE3 LYS 80 - HG2 LYS 84 lone 1 84 30 2 2.7-15.9 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (7.69, 1.56, 28.90 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + HD2 LYS 80 OK 100 100 100 100 5.2-5.6 7123/3.5=96, 7125/3.0=91...(16) Violated in 8 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (4.09, 1.56, 28.90 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 80 + HD2 LYS 80 OK 99 100 100 99 3.3-4.7 4.6=99 HA MET 76 - HD2 LYS 80 far 0 87 0 - 7.1-9.3 Violated in 1 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (2.05, 1.56, 28.90 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.6-4.1 3.5=100 HG3 GLU 56 + HD2 LYS 80 OK 57 99 65 89 4.8-7.5 8326=39, 2693/1.8=28...(16) Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (1.94, 1.56, 28.90 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 80 + HD2 LYS 80 OK 100 100 100 100 3.1-3.8 3.5=100 HB2 GLU 56 - HD2 LYS 80 poor 19 76 30 83 4.6-6.6 3.0/8326=34, 2694/1.8=19...(18) QE MET 59 - HD2 LYS 80 far 15 99 15 - 4.2-9.5 HB VAL 81 - HD2 LYS 80 far 0 97 0 - 6.1-8.4 QE MET 82 - HD2 LYS 80 far 0 81 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (1.40, 1.56, 28.90 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HD2 LYS 80 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (1.45, 1.56, 28.90 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 LYS 84 - HD2 LYS 80 far 4 85 5 - 3.8-14.8 HG3 LYS 84 - HD2 LYS 80 far 4 85 5 - 4.6-14.1 QB ALA 79 - HD2 LYS 80 far 0 87 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.56, 1.56, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 80 + HD2 LYS 80 OK 100 100 - 100 Peak 2687 from cnoeabs.peaks (1.70, 1.56, 28.90 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 80 + HD2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 76 - HD2 LYS 80 far 0 89 0 - 7.2-9.6 HG3 ARG 63 - HD2 LYS 80 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2688 from cnoeabs.peaks (2.90, 1.56, 28.90 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 80 + HD2 LYS 80 OK 96 96 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2689 from cnoeabs.peaks (2.92, 1.56, 28.90 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 + HD2 LYS 80 OK 96 96 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (7.69, 1.70, 28.90 ppm; 6.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + HD3 LYS 80 OK 100 100 100 100 4.1-4.8 6.0=100 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (4.09, 1.70, 28.90 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.1-4.6 4.6=92, 2627/3.0=79...(22) HA MET 76 - HD3 LYS 80 far 0 87 0 - 6.2-8.4 Violated in 4 structures by 0.01 A. Peak 2693 from cnoeabs.peaks (2.05, 1.70, 28.90 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.4-3.3 3.5=100 HG3 GLU 56 + HD3 LYS 80 OK 57 99 65 88 3.4-7.6 8326/1.8=38, 8316=21...(17) Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.94, 1.70, 28.90 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.0-3.6 3.5=100 HB2 GLU 56 + HD3 LYS 80 OK 50 76 70 93 3.1-7.1 ~8326=37, 3.0/2693=27...(21) QE MET 59 - HD3 LYS 80 poor 20 99 20 - 3.5-10.6 HB VAL 81 - HD3 LYS 80 far 5 97 5 - 5.3-7.8 QE MET 82 - HD3 LYS 80 far 0 81 0 - 8.1-10.8 HG2 GLU 75 - HD3 LYS 80 far 0 83 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (1.40, 1.70, 28.90 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.6-2.8 3.0=100 QB ALA 61 - HD3 LYS 80 far 0 100 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (1.45, 1.70, 28.90 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 LYS 84 - HD3 LYS 80 far 8 85 10 - 4.6-14.7 QB ALA 79 - HD3 LYS 80 far 4 87 5 - 4.6-6.3 HG3 LYS 84 - HD3 LYS 80 far 4 85 5 - 4.0-14.2 Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (1.56, 1.70, 28.90 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.70, 1.70, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 80 + HD3 LYS 80 OK 100 100 - 100 Peak 2699 from cnoeabs.peaks (2.90, 1.70, 28.90 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 80 + HD3 LYS 80 OK 96 96 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (2.92, 1.70, 28.90 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 80 + HD3 LYS 80 OK 96 96 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (2.05, 2.90, 41.80 ppm; 4.57 A): 5 out of 9 assignments used, quality = 1.00: * HB2 LYS 80 + HE2 LYS 80 OK 99 100 100 99 4.3-5.4 5.2=68, 3.0/2706=37...(14) HG LEU 41 + HE3 LYS 37 OK 95 99 100 96 4.7-5.9 2.1/7861=43, 2.1/7861=40...(12) HB2 LYS 80 + HE3 LYS 80 OK 95 96 100 99 4.2-4.8 5.2=68, 3.0/2706=36...(14) HG3 GLU 56 + HE2 LYS 80 OK 84 99 95 89 2.1-7.3 8326/3.0=52, 2693/3.0=28...(13) HG3 GLU 56 + HE3 LYS 80 OK 67 93 80 89 2.5-6.8 8326/3.0=52, 2693/3.0=28...(13) HB3 GLU 40 - HE3 LYS 37 far 10 98 10 - 5.3-9.6 HB2 GLU 72 - HE3 LYS 37 far 0 100 0 - 7.4-11.5 HG3 GLU 13 - HE2 LYS 21 far 0 50 0 - 8.3-14.0 HB3 ARG 25 - HE2 LYS 21 far 0 67 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (1.94, 2.90, 41.80 ppm; 4.82 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.9-4.8 5.2=80, 3.0/2706=40...(15) HB3 LYS 80 + HE3 LYS 80 OK 95 96 100 100 3.8-5.3 5.2=80, 3.0/2706=38...(15) HB2 GLU 56 + HE2 LYS 80 OK 58 76 85 90 2.6-8.3 ~8326=34, 2694/3.0=24...(14) HB2 GLU 56 + HE3 LYS 80 OK 39 68 65 87 3.6-8.1 ~8326=34, 2694/3.0=24...(13) HB3 ARG 36 - HE2 LYS 21 poor 12 59 20 - 5.5-8.4 HB2 GLU 75 - HE3 LYS 37 lone 11 62 90 19 3.6-6.6 8775/1.8=9, 357/7861=4...(4) HG2 GLU 75 - HE3 LYS 37 poor 10 82 35 36 4.1-8.6 7985/7861=26, ~8775=8 QE MET 59 - HE2 LYS 80 poor 6 99 25 24 2.1-10.3 6796/8419=23 QE MET 59 - HE3 LYS 80 lone 0 93 25 2 3.4-10.5 HB VAL 81 - HE2 LYS 80 far 0 97 0 - 6.4-9.8 HB VAL 81 - HE3 LYS 80 far 0 90 0 - 6.5-8.7 HB3 ARG 36 - HE3 LYS 37 far 0 84 0 - 7.0-8.0 QE MET 82 - HE3 LYS 80 far 0 73 0 - 8.2-11.3 HG2 GLU 13 - HE2 LYS 21 far 0 50 0 - 8.8-14.2 HB2 ARG 25 - HE2 LYS 21 far 0 50 0 - 9.3-11.6 QE MET 82 - HE3 LYS 37 far 0 80 0 - 9.4-13.7 QE MET 82 - HE2 LYS 80 far 0 81 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2706 from cnoeabs.peaks (1.40, 2.90, 41.80 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 80 + HE2 LYS 80 OK 99 100 100 99 2.1-4.2 3.8=99 HG2 LYS 80 + HE3 LYS 80 OK 95 96 100 99 2.0-3.4 3.8=99 HG LEU 35 - HE2 LYS 21 poor 16 54 45 64 4.2-7.5 ~7474=22, 2.1/7799=20...(6) HB3 LEU 20 - HE2 LYS 21 far 2 46 5 - 5.2-7.7 QB ALA 61 - HE2 LYS 80 far 0 100 0 - 8.7-13.1 HG LEU 35 - HE3 LYS 37 far 0 78 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (1.45, 2.90, 41.80 ppm; 3.78 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.6-4.0 3.8=100 HG3 LYS 80 + HE3 LYS 80 OK 96 96 100 100 2.5-3.9 3.8=100 HG3 LYS 84 - HE3 LYS 80 poor 15 77 20 - 3.0-15.4 HG3 LYS 84 - HE2 LYS 80 far 13 85 15 - 4.5-15.9 HG2 LYS 84 - HE2 LYS 80 far 8 85 10 - 3.8-16.0 HG2 LYS 84 - HE3 LYS 80 lone 0 77 30 2 2.7-15.9 QB ALA 39 - HE2 LYS 21 far 0 71 0 - 5.3-7.4 QB ALA 79 - HE2 LYS 80 far 0 87 0 - 6.4-8.0 QB ALA 79 - HE3 LYS 80 far 0 79 0 - 6.4-8.0 QB ALA 79 - HE3 LYS 37 far 0 86 0 - 7.9-10.5 QB ALA 39 - HE3 LYS 37 far 0 96 0 - 8.0-8.7 HB3 ARG 16 - HE2 LYS 21 far 0 77 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2708 from cnoeabs.peaks (1.56, 2.90, 41.80 ppm; 3.50 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 80 + HE3 LYS 80 OK 96 96 100 100 2.3-3.0 3.0=100 HB3 LEU 35 - HE2 LYS 21 poor 16 48 65 52 4.0-5.7 ~7474=16, 3.1/7799=16...(7) HG2 ARG 36 - HE2 LYS 21 poor 16 63 25 - 2.7-9.8 HG3 ARG 36 - HE2 LYS 21 poor 13 63 20 - 4.2-9.0 HG3 ARG 36 - HE3 LYS 37 far 0 88 0 - 7.1-10.7 HG2 ARG 36 - HE3 LYS 37 far 0 88 0 - 7.4-10.6 HB3 LEU 35 - HE3 LYS 37 far 0 70 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (1.70, 2.90, 41.80 ppm; 3.80 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 80 + HE3 LYS 80 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 MET 76 - HE2 LYS 80 far 0 89 0 - 8.1-10.6 HB2 MET 76 - HE3 LYS 80 far 0 81 0 - 8.7-11.2 HG3 ARG 63 - HE2 LYS 80 far 0 100 0 - 8.7-13.5 HB2 MET 76 - HE3 LYS 37 far 0 88 0 - 8.9-12.4 HG3 ARG 63 - HE3 LYS 80 far 0 95 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (2.90, 2.90, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 HE3 LYS 37 + HE3 LYS 37 OK 100 100 - 100 HE3 LYS 80 + HE3 LYS 80 OK 89 89 - 100 HE2 LYS 21 + HE2 LYS 21 OK 75 75 - 100 Peak 2711 from cnoeabs.peaks (2.92, 2.90, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HE2 LYS 80 OK 96 96 - 100 HE3 LYS 80 + HE3 LYS 80 OK 96 96 - 100 HE3 LYS 37 + HE3 LYS 37 OK 93 93 - 100 HE2 LYS 21 + HE2 LYS 21 OK 76 76 - 100 Reference assignment not found: HE3 LYS 80 - HE2 LYS 80 Peak 2713 from cnoeabs.peaks (7.69, 2.92, 41.80 ppm; 5.65 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 80 + HE3 LYS 80 OK 100 100 100 100 5.9-6.9 7125/3.8=84, 7123/5.2=76...(13) H LYS 80 + HE2 LYS 80 OK 96 96 100 100 6.1-6.8 7125/3.8=84, 7123/5.2=76...(13) H LEU 62 - HE2 LYS 80 far 0 66 0 - 9.8-14.4 Violated in 8 structures by 0.02 A. Peak 2715 from cnoeabs.peaks (2.05, 2.92, 41.80 ppm; 4.59 A): 5 out of 9 assignments used, quality = 1.00: * HB2 LYS 80 + HE3 LYS 80 OK 99 100 100 99 4.2-4.8 5.2=69, 3.0/2717=38...(14) HB2 LYS 80 + HE2 LYS 80 OK 95 96 100 99 4.3-5.4 5.2=69, 3.0/2717=36...(14) HG LEU 41 + HE3 LYS 37 OK 86 90 100 95 4.7-5.9 2.1/7861=37, 2.1/7861=34...(12) HG3 GLU 56 + HE2 LYS 80 OK 79 93 95 89 2.1-7.3 8326/3.0=52, 2693/3.0=28...(13) HG3 GLU 56 + HE3 LYS 80 OK 71 99 80 89 2.5-6.8 8326/3.0=52, 2693/3.0=28...(13) HB3 GLU 40 - HE3 LYS 37 far 9 89 10 - 5.3-9.6 HB2 GLU 72 - HE3 LYS 37 far 0 93 0 - 7.4-11.5 HG3 GLU 13 - HE2 LYS 21 far 0 51 0 - 8.3-14.0 HB3 ARG 25 - HE2 LYS 21 far 0 69 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (1.94, 2.92, 41.80 ppm; 4.91 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.8-5.3 5.2=85, 3.0/2717=41...(15) HB3 LYS 80 + HE2 LYS 80 OK 95 96 100 100 3.9-4.8 5.2=85, ~2692=39...(15) HB2 GLU 56 + HE2 LYS 80 OK 53 68 85 91 2.6-8.3 ~8326=35, 2694/3.0=24...(14) HB2 GLU 56 + HE3 LYS 80 OK 47 76 70 88 3.6-8.1 ~8326=35, 2694/3.0=24...(13) HB3 ARG 36 - HE2 LYS 21 poor 12 60 20 - 5.5-8.4 HG2 GLU 75 - HE3 LYS 37 poor 11 72 45 34 4.1-8.6 7985/7861=23, ~8775=9 HB2 GLU 75 - HE3 LYS 37 lone 9 53 90 19 3.6-6.6 8775/1.8=9, 357/7861=3...(4) QE MET 59 - HE2 LYS 80 poor 8 93 30 29 2.1-10.3 6796/8419=28 QE MET 59 - HE3 LYS 80 lone 0 99 25 2 3.4-10.5 HB VAL 81 - HE2 LYS 80 far 0 90 0 - 6.4-9.8 HB VAL 81 - HE3 LYS 80 far 0 97 0 - 6.5-8.7 HB3 ARG 36 - HE3 LYS 37 far 0 74 0 - 7.0-8.0 QE MET 82 - HE3 LYS 80 far 0 81 0 - 8.2-11.3 HG2 GLU 13 - HE2 LYS 21 far 0 51 0 - 8.8-14.2 HB2 ARG 25 - HE2 LYS 21 far 0 51 0 - 9.3-11.6 QE MET 82 - HE3 LYS 37 far 0 70 0 - 9.4-13.7 QE MET 82 - HE2 LYS 80 far 0 73 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (1.40, 2.92, 41.80 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 80 + HE3 LYS 80 OK 99 100 100 99 2.0-3.4 3.8=96, 2627/5.8=24...(10) HG2 LYS 80 + HE2 LYS 80 OK 94 96 100 99 2.1-4.2 3.8=96, 2627/5.8=24...(12) HG LEU 35 - HE2 LYS 21 poor 16 55 45 63 4.2-7.5 ~7474=22, 2.1/7799=18...(6) HB3 LEU 20 - HE2 LYS 21 far 0 47 0 - 5.2-7.7 QB ALA 61 - HE2 LYS 80 far 0 95 0 - 8.7-13.1 HG LEU 35 - HE3 LYS 37 far 0 67 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (1.45, 2.92, 41.80 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.5-3.9 3.8=100 HG3 LYS 80 + HE2 LYS 80 OK 96 96 100 100 2.6-4.0 3.8=100 HG3 LYS 84 - HE3 LYS 80 poor 17 85 20 - 3.0-15.4 HG3 LYS 84 - HE2 LYS 80 far 12 77 15 - 4.5-15.9 HG2 LYS 84 - HE2 LYS 80 far 8 77 10 - 3.8-16.0 QB ALA 39 - HE2 LYS 21 far 4 72 5 - 5.3-7.4 HG2 LYS 84 - HE3 LYS 80 lone 0 85 30 2 2.7-15.9 QB ALA 79 - HE2 LYS 80 far 0 79 0 - 6.4-8.0 QB ALA 79 - HE3 LYS 80 far 0 87 0 - 6.4-8.0 QB ALA 79 - HE3 LYS 37 far 0 76 0 - 7.9-10.5 QB ALA 39 - HE3 LYS 37 far 0 87 0 - 8.0-8.7 HB3 ARG 16 - HE2 LYS 21 far 0 78 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.56, 2.92, 41.80 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 80 + HE2 LYS 80 OK 96 96 100 100 2.3-3.0 3.0=100 HG2 ARG 36 - HE2 LYS 21 poor 16 64 25 - 2.7-9.8 HB3 LEU 35 - HE2 LYS 21 poor 15 49 65 48 4.0-5.7 ~7474=16, 3.1/7799=15...(7) HG3 ARG 36 - HE2 LYS 21 poor 13 64 20 - 4.2-9.0 HG3 ARG 36 - HE3 LYS 37 far 0 78 0 - 7.1-10.7 HG2 ARG 36 - HE3 LYS 37 far 0 78 0 - 7.4-10.6 HB3 LEU 35 - HE3 LYS 37 far 0 61 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (1.70, 2.92, 41.80 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 80 + HE2 LYS 80 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 MET 76 - HE2 LYS 80 far 0 81 0 - 8.1-10.6 HB2 MET 76 - HE3 LYS 80 far 0 89 0 - 8.7-11.2 HG3 ARG 63 - HE2 LYS 80 far 0 95 0 - 8.7-13.5 HB2 MET 76 - HE3 LYS 37 far 0 78 0 - 8.9-12.4 HG3 ARG 63 - HE3 LYS 80 far 0 100 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (2.90, 2.92, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HE2 LYS 80 OK 96 96 - 100 HE3 LYS 80 + HE3 LYS 80 OK 96 96 - 100 HE3 LYS 37 + HE3 LYS 37 OK 93 93 - 100 HE2 LYS 21 + HE2 LYS 21 OK 76 76 - 100 Reference assignment not found: HE2 LYS 80 - HE3 LYS 80 Peak 2722 from cnoeabs.peaks (2.92, 2.92, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 HE2 LYS 80 + HE2 LYS 80 OK 89 89 - 100 HE3 LYS 37 + HE3 LYS 37 OK 83 83 - 100 HE2 LYS 21 + HE2 LYS 21 OK 78 78 - 100 Peak 2724 from cnoeabs.peaks (8.38, 3.73, 65.19 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 81 + HA VAL 81 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 57 - HA VAL 81 far 0 83 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (3.73, 3.73, 65.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 81 + HA VAL 81 OK 100 100 - 100 HA ILE 19 + HA ILE 19 OK 87 87 - 100 Peak 2726 from cnoeabs.peaks (1.93, 3.73, 65.19 ppm; 3.40 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 81 + HA VAL 81 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 80 + HA VAL 81 OK 88 97 95 96 4.3-5.5 2657/3.0=50, ~2645=24...(20) QE MET 82 - HA VAL 81 far 0 97 0 - 5.5-6.5 HB2 GLU 56 - HA VAL 81 far 0 96 0 - 6.0-7.0 QE MET 42 - HA VAL 81 far 0 73 0 - 6.2-8.8 QE MET 42 - HA ILE 19 far 0 58 0 - 7.2-8.5 QE MET 59 - HA VAL 81 far 0 100 0 - 7.3-11.8 HG3 PRO 11 - HA ILE 19 far 0 76 0 - 8.0-14.2 HB2 ARG 25 - HA ILE 19 far 0 79 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (0.96, 3.73, 65.19 ppm; 2.80 A): 2 out of 2 assignments used, quality = 0.99: * QG1 VAL 81 + HA VAL 81 OK 95 100 100 95 2.3-2.4 3.2=67, 2.1/2744=43...(14) QG2 VAL 81 + HA VAL 81 OK 72 78 100 92 2.3-2.4 3.2=67, 2743/3.0=30...(14) Violated in 0 structures by 0.00 A. Peak 2728 from cnoeabs.peaks (0.94, 3.73, 65.19 ppm; 2.80 A): 2 out of 2 assignments used, quality = 0.98: * QG2 VAL 81 + HA VAL 81 OK 93 100 100 93 2.3-2.4 3.2=67, 2743/3.0=38...(14) QG1 VAL 81 + HA VAL 81 OK 74 78 100 95 2.3-2.4 3.2=67, 2.1/2744=43...(14) Violated in 0 structures by 0.00 A. Peak 2729 from cnoeabs.peaks (8.34, 3.73, 65.19 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H MET 82 + HA VAL 81 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 57 - HA VAL 81 far 0 76 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (3.42, 1.93, 32.39 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 78 + HB VAL 81 OK 99 100 100 99 2.4-3.0 2590/2731=55...(17) HA VAL 50 - HB VAL 81 poor 16 99 25 66 5.5-6.2 8223/8902=27...(7) HD3 PRO 43 - HB VAL 81 far 0 99 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (8.38, 1.93, 32.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 81 + HB VAL 81 OK 99 100 100 99 2.5-2.7 2743/2.1=67, 3.9=59...(18) H ALA 57 - HB VAL 81 far 0 83 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 2732 from cnoeabs.peaks (3.73, 1.93, 32.39 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 81 + HB VAL 81 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 75 - HB VAL 81 far 0 99 0 - 8.0-8.5 HA ALA 57 - HB VAL 81 far 0 71 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (1.93, 1.93, 32.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 81 + HB VAL 81 OK 100 100 - 100 Peak 2734 from cnoeabs.peaks (0.96, 1.93, 32.39 ppm; 2.73 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 81 + HB VAL 81 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 81 + HB VAL 81 OK 78 78 100 100 2.1-2.1 2.1=100 QG1 VAL 69 - HB VAL 81 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2735 from cnoeabs.peaks (0.94, 1.93, 32.39 ppm; 2.75 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 81 + HB VAL 81 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 81 + HB VAL 81 OK 78 78 100 100 2.1-2.1 2.1=100 QG1 VAL 69 - HB VAL 81 far 0 92 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (8.34, 1.93, 32.39 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: * H MET 82 + HB VAL 81 OK 99 100 100 99 2.1-3.0 7158/2731=71, 4.5=60...(14) H ALA 57 - HB VAL 81 far 0 76 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (8.38, 0.96, 20.57 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 81 + QG1 VAL 81 OK 100 100 100 100 3.8-3.8 4.0=98, 2743/2.1=87...(22) H ALA 57 - QG1 VAL 81 far 0 83 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (3.73, 0.96, 20.57 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 81 + QG1 VAL 81 OK 100 100 100 100 2.3-2.4 3.2=100 HA GLU 75 - QG1 VAL 81 far 0 99 0 - 8.4-9.1 HA ALA 57 - QG1 VAL 81 far 0 71 0 - 8.4-9.2 HD2 PRO 11 - QG1 VAL 81 far 0 87 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 2739 from cnoeabs.peaks (1.93, 0.96, 20.57 ppm; 3.02 A): 3 out of 9 assignments used, quality = 1.00: * HB VAL 81 + QG1 VAL 81 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 82 + QG1 VAL 81 OK 74 97 95 80 3.6-5.2 8916=32, 2792/8890=21...(14) QE MET 42 + QG1 VAL 81 OK 40 73 65 83 3.5-5.8 8021=33, 8019/8901=28...(19) HB3 LYS 80 - QG1 VAL 81 far 0 97 0 - 5.5-6.6 HB2 GLU 56 - QG1 VAL 81 far 0 96 0 - 5.9-6.5 QE MET 59 - QG1 VAL 81 far 0 100 0 - 6.9-10.4 HG3 PRO 43 - QG1 VAL 81 far 0 78 0 - 8.2-10.9 HG3 PRO 11 - QG1 VAL 81 far 0 92 0 - 8.9-18.2 HB2 PRO 43 - QG1 VAL 81 far 0 76 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2740 from cnoeabs.peaks (0.96, 0.96, 20.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 81 + QG1 VAL 81 OK 100 100 - 100 Peak 2741 from cnoeabs.peaks (0.94, 0.96, 20.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: QG1 VAL 81 + QG1 VAL 81 OK 78 78 - 100 Reference assignment not found: QG2 VAL 81 - QG1 VAL 81 Peak 2742 from cnoeabs.peaks (8.34, 0.96, 20.57 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H MET 82 + QG1 VAL 81 OK 100 100 100 100 3.0-3.7 4.1=100 H ALA 57 - QG1 VAL 81 far 0 76 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (8.38, 0.94, 22.36 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 81 + QG2 VAL 81 OK 100 100 100 100 2.0-2.4 2731/2.1=62, 7151=56...(21) H ALA 57 - QG1 VAL 69 poor 20 40 50 - 4.4-5.5 H ALA 57 - QG2 VAL 81 far 12 83 15 - 4.4-5.4 H VAL 81 - QG1 VAL 69 far 0 56 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2744 from cnoeabs.peaks (3.73, 0.94, 22.36 ppm; 3.06 A): 2 out of 6 assignments used, quality = 0.99: * HA VAL 81 + QG2 VAL 81 OK 99 100 100 99 2.3-2.4 3.2=87, 3.0/2743=46...(15) HA ALA 57 + QG1 VAL 69 OK 24 33 100 72 3.4-4.4 2.1/8340=28, ~8616=19...(12) HA ALA 57 - QG2 VAL 81 far 0 71 0 - 5.9-6.8 HA LEU 35 - QG1 VAL 69 far 0 40 0 - 6.5-7.7 HA GLU 75 - QG2 VAL 81 far 0 99 0 - 6.6-7.7 HA GLU 75 - QG1 VAL 69 far 0 54 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (1.93, 0.94, 22.36 ppm; 2.81 A): 4 out of 14 assignments used, quality = 1.00: * HB VAL 81 + QG2 VAL 81 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 56 + QG2 VAL 81 OK 82 96 100 86 3.4-4.0 3.0/9009=34, 8323=22...(17) HB3 LYS 80 + QG2 VAL 81 OK 80 97 95 87 3.1-4.4 2657/2743=31, 2320=26...(18) HB VAL 69 + QG1 VAL 69 OK 52 52 100 100 2.1-2.1 2.1=100 QE MET 42 - QG2 VAL 81 far 11 73 15 - 4.1-6.3 QE MET 82 - QG2 VAL 81 far 0 97 0 - 5.1-6.3 QE MET 59 - QG2 VAL 81 far 0 100 0 - 5.3-8.7 QE MET 59 - QG1 VAL 69 far 0 55 0 - 6.3-8.7 HB2 GLU 56 - QG1 VAL 69 far 0 49 0 - 6.5-7.8 QE MET 42 - QG1 VAL 69 far 0 34 0 - 7.7-8.9 HB3 LYS 80 - QG1 VAL 69 far 0 50 0 - 9.1-9.9 HG3 PRO 43 - QG2 VAL 81 far 0 78 0 - 9.6-12.2 HB2 ARG 25 - QG1 VAL 69 far 0 48 0 - 9.7-11.7 HB VAL 81 - QG1 VAL 69 far 0 56 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2746 from cnoeabs.peaks (0.96, 0.94, 22.36 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: QG2 VAL 81 + QG2 VAL 81 OK 78 78 - 100 QG1 VAL 69 + QG1 VAL 69 OK 54 54 - 100 Reference assignment not found: QG1 VAL 81 - QG2 VAL 81 Peak 2747 from cnoeabs.peaks (0.94, 0.94, 22.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 81 + QG2 VAL 81 OK 100 100 - 100 QG1 VAL 69 + QG1 VAL 69 OK 46 46 - 100 Peak 2748 from cnoeabs.peaks (8.34, 0.94, 22.36 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: * H MET 82 + QG2 VAL 81 OK 100 100 100 100 3.5-3.9 4.1=75, 7158/2743=72...(18) H ALA 57 + QG2 VAL 81 OK 53 76 80 87 4.4-5.4 4.4/8323=32...(12) H ALA 57 + QG1 VAL 69 OK 27 35 90 84 4.4-5.5 2.9/8340=32, ~8616=26...(13) H LEU 29 - QG1 VAL 69 far 0 53 0 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (8.34, 4.58, 54.23 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H MET 82 + HA MET 82 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (4.58, 4.58, 54.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + HA MET 82 OK 100 100 - 100 Peak 2751 from cnoeabs.peaks (2.09, 4.58, 54.23 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 82 + HA MET 82 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 43 - HA MET 82 far 0 65 0 - 6.4-9.4 HB2 LEU 41 - HA MET 82 far 0 78 0 - 8.2-9.6 HB3 PRO 43 - HA MET 82 far 0 93 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (2.12, 4.58, 54.23 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 82 + HA MET 82 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 83 - HA MET 82 poor 8 73 45 25 4.1-6.5 2817/3.6=17, 7165/3.0=7 HB3 GLN 83 - HA MET 82 far 0 76 0 - 5.0-6.6 HB2 LEU 41 - HA MET 82 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (2.48, 4.58, 54.23 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 82 + HA MET 82 OK 100 100 100 100 2.2-3.8 3.9=100 HB2 GLU 49 + HA MET 82 OK 24 100 55 43 4.2-7.4 2795/2792=23...(3) HB VAL 53 - HA MET 82 far 0 92 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2754 from cnoeabs.peaks (2.71, 4.58, 54.23 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 82 + HA MET 82 OK 100 100 100 100 2.5-3.8 3.9=100 HB3 ASP 85 - HA MET 82 far 5 100 5 - 4.0-12.8 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (1.92, 4.58, 54.23 ppm; 4.75 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 82 + HA MET 82 OK 100 100 100 100 1.9-4.2 2792=100, 2764/3.0=92...(11) HB VAL 81 + HA MET 82 OK 97 97 100 100 4.0-4.5 2736/3.0=80, 2.1/8890=79...(12) QE MET 42 + HA MET 82 OK 42 93 50 89 5.3-7.8 8014/3.9=54, 7997/3.0=52...(5) HB3 LYS 80 - HA MET 82 far 0 81 0 - 7.5-8.2 HB2 PRO 43 - HA MET 82 far 0 95 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2756 from cnoeabs.peaks (7.50, 4.58, 54.23 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 83 + HA MET 82 OK 100 100 100 100 3.2-3.5 3.6=100 H LEU 41 - HA MET 82 far 0 76 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2757 from cnoeabs.peaks (4.03, 2.09, 29.82 ppm; 5.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 79 + HB2 MET 82 OK 100 100 100 100 2.9-5.0 2616=100, 2615/7164=90...(8) HA3 GLY 44 - HB3 GLU 13 far 4 73 5 - 7.1-12.9 HA3 GLY 44 - HB2 MET 82 far 0 76 0 - 7.8-11.1 HD3 PRO 11 - HB3 GLU 13 far 0 98 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2758 from cnoeabs.peaks (8.34, 2.09, 29.82 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H MET 82 + HB2 MET 82 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2759 from cnoeabs.peaks (4.58, 2.09, 29.82 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HA MET 82 + HB2 MET 82 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 12 + HB3 GLU 13 OK 49 98 65 76 4.5-6.0 79/4.0=51, 7252/1.8=28...(6) Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (2.09, 2.09, 29.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 82 + HB2 MET 82 OK 100 100 - 100 HB3 GLU 13 + HB3 GLU 13 OK 98 98 - 100 Peak 2761 from cnoeabs.peaks (2.12, 2.09, 29.82 ppm; 2.52 A): 1 out of 8 assignments used, quality = 1.00: * HB3 MET 82 + HB2 MET 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 83 - HB2 MET 82 poor 15 73 20 - 3.8-5.8 HB3 GLN 83 - HB2 MET 82 far 11 76 15 - 3.9-6.5 HG2 ARG 16 - HB3 GLU 13 far 0 89 0 - 4.8-7.7 HB2 LEU 41 - HB2 MET 82 far 0 97 0 - 6.1-8.2 HB2 LEU 41 - HB3 GLU 13 far 0 94 0 - 7.4-13.5 HB ILE 38 - HB3 GLU 13 far 0 87 0 - 8.1-14.7 HB3 GLU 75 - HB2 MET 82 far 0 97 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 2762 from cnoeabs.peaks (2.48, 2.09, 29.82 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 82 + HB2 MET 82 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLU 49 - HB2 MET 82 far 0 100 0 - 6.1-9.3 HB VAL 53 - HB2 MET 82 far 0 92 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (2.71, 2.09, 29.82 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 82 + HB2 MET 82 OK 100 100 100 100 2.4-2.9 2.9=100 HB3 ASP 85 - HB2 MET 82 far 0 100 0 - 5.6-13.5 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (1.92, 2.09, 29.82 ppm; 3.02 A): 1 out of 11 assignments used, quality = 0.93: * QE MET 82 + HB2 MET 82 OK 93 100 100 93 2.0-3.3 2793=59, 2794/1.8=57...(8) HB VAL 81 - HB2 MET 82 far 0 97 0 - 4.6-5.9 QE MET 42 - HB2 MET 82 far 0 93 0 - 5.0-7.9 HB3 LYS 80 - HB2 MET 82 far 0 81 0 - 6.7-8.8 QE MET 42 - HB3 GLU 13 far 0 90 0 - 6.8-11.2 HB2 PRO 43 - HB3 GLU 13 far 0 92 0 - 6.9-10.6 HG3 PRO 11 - HB3 GLU 13 far 0 68 0 - 7.1-10.2 HB2 PRO 43 - HB2 MET 82 far 0 95 0 - 7.2-9.9 HB3 ARG 36 - HB3 GLU 13 far 0 99 0 - 8.0-15.1 QE MET 82 - HB3 GLU 13 far 0 99 0 - 9.3-13.7 HB2 GLU 56 - HB2 MET 82 far 0 100 0 - 10.0-11.8 Violated in 9 structures by 0.13 A. Peak 2766 from cnoeabs.peaks (4.03, 2.12, 29.82 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 79 + HB3 MET 82 OK 100 100 100 100 2.5-5.1 2616/1.8=98, 2615/4.0=81...(10) HA3 GLY 44 - HB3 MET 82 far 0 76 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 2767 from cnoeabs.peaks (8.34, 2.12, 29.82 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H MET 82 + HB3 MET 82 OK 100 100 100 100 2.2-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2768 from cnoeabs.peaks (4.58, 2.12, 29.82 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + HB3 MET 82 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2769 from cnoeabs.peaks (2.09, 2.12, 29.82 ppm; 2.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 82 + HB3 MET 82 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 43 - HB3 MET 82 far 0 65 0 - 4.9-8.6 HB2 LEU 41 - HB3 MET 82 far 0 78 0 - 5.8-7.9 HB3 PRO 43 - HB3 MET 82 far 0 93 0 - 6.4-10.6 HB3 GLU 75 - HB3 MET 82 far 0 76 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (2.12, 2.12, 29.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 82 + HB3 MET 82 OK 100 100 - 100 Peak 2771 from cnoeabs.peaks (2.48, 2.12, 29.82 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 82 + HB3 MET 82 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLU 49 - HB3 MET 82 far 0 100 0 - 5.6-8.7 HB VAL 53 - HB3 MET 82 far 0 92 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (2.71, 2.12, 29.82 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 82 + HB3 MET 82 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ASP 85 - HB3 MET 82 far 5 100 5 - 4.1-14.0 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.92, 2.12, 29.82 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 82 + HB3 MET 82 OK 100 100 100 100 1.9-3.4 2794=97, 2793/1.8=66...(7) HB VAL 81 + HB3 MET 82 OK 49 97 55 92 3.9-5.7 2736/7165=42, ~8890=25...(14) QE MET 42 - HB3 MET 82 far 0 93 0 - 5.3-7.1 HB3 LYS 80 - HB3 MET 82 far 0 81 0 - 6.5-8.6 HB2 PRO 43 - HB3 MET 82 far 0 95 0 - 6.8-10.7 HB2 GLU 56 - HB3 MET 82 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (7.50, 2.12, 29.82 ppm; 5.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 83 + HB3 MET 82 OK 100 100 100 100 2.8-4.4 4.7=100 H LEU 41 - HB3 MET 82 far 0 76 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (8.34, 2.48, 32.25 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H MET 82 + HG2 MET 82 OK 100 100 100 100 2.2-3.5 7166=100, 7167/1.8=74...(16) H ALA 57 - HG2 MET 82 far 0 76 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (4.58, 2.48, 32.25 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + HG2 MET 82 OK 100 100 100 100 2.2-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (2.09, 2.48, 32.25 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 82 + HG2 MET 82 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 41 - HG2 MET 82 far 4 78 5 - 4.6-7.5 HG2 PRO 43 - HG2 MET 82 far 0 65 0 - 5.5-8.8 HB3 PRO 43 - HG2 MET 82 far 0 93 0 - 7.3-10.0 HB3 GLU 75 - HG2 MET 82 far 0 76 0 - 9.0-12.1 HB ILE 38 - HG2 MET 82 far 0 89 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (2.12, 2.48, 32.25 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 82 + HG2 MET 82 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 41 - HG2 MET 82 far 5 97 5 - 4.6-7.5 HB2 GLN 83 - HG2 MET 82 far 0 73 0 - 6.0-8.1 HB3 GLN 83 - HG2 MET 82 far 0 76 0 - 6.5-8.5 HB3 GLU 75 - HG2 MET 82 far 0 97 0 - 9.0-12.1 HG2 ARG 16 - HG2 MET 82 far 0 92 0 - 9.2-12.4 HB ILE 38 - HG2 MET 82 far 0 90 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (2.48, 2.48, 32.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 82 + HG2 MET 82 OK 100 100 - 100 Peak 2780 from cnoeabs.peaks (2.71, 2.48, 32.25 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 82 + HG2 MET 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 85 - HG2 MET 82 far 0 100 0 - 6.5-14.8 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (1.92, 2.48, 32.25 ppm; 3.66 A): 3 out of 6 assignments used, quality = 1.00: * QE MET 82 + HG2 MET 82 OK 100 100 100 100 2.5-3.4 3.4=100 HB VAL 81 + HG2 MET 82 OK 93 97 100 95 3.0-4.6 2736/7166=47...(17) QE MET 42 + HG2 MET 82 OK 71 93 85 90 3.1-6.0 8014/1.8=45, 8015=28...(13) HB3 LYS 80 - HG2 MET 82 far 0 81 0 - 6.7-8.8 HB2 PRO 43 - HG2 MET 82 far 0 95 0 - 7.4-9.8 HB2 GLU 56 - HG2 MET 82 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (8.34, 2.71, 32.25 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H MET 82 + HG3 MET 82 OK 100 100 100 100 2.8-4.0 7167=100, 7166/1.8=93...(13) Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (4.58, 2.71, 32.25 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 82 + HG3 MET 82 OK 100 100 100 100 2.5-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (2.09, 2.71, 32.25 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 82 + HG3 MET 82 OK 100 100 100 100 2.4-2.9 2.9=100 HB2 LEU 41 - HG3 MET 82 poor 6 78 30 24 4.8-6.9 1395/8846=13...(3) HG2 PRO 43 - HG3 MET 82 far 0 65 0 - 5.2-8.3 HB3 PRO 43 - HG3 MET 82 far 0 93 0 - 6.5-9.1 HB3 GLU 75 - HG3 MET 82 far 0 76 0 - 8.9-12.4 HB ILE 38 - HG3 MET 82 far 0 89 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (2.12, 2.71, 32.25 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 82 + HG3 MET 82 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 41 - HG3 MET 82 poor 7 97 25 27 4.8-6.9 1395/8846=16...(3) HB2 GLN 83 - HG3 MET 82 far 0 73 0 - 6.2-8.0 HB3 GLN 83 - HG3 MET 82 far 0 76 0 - 6.3-8.5 HB3 GLU 75 - HG3 MET 82 far 0 97 0 - 8.9-12.4 HG2 ARG 16 - HG3 MET 82 far 0 92 0 - 9.0-12.8 HB ILE 38 - HG3 MET 82 far 0 90 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (2.48, 2.71, 32.25 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 82 + HG3 MET 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 49 - HG3 MET 82 far 0 100 0 - 4.9-7.9 HB VAL 53 - HG3 MET 82 far 0 92 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (2.71, 2.71, 32.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 82 + HG3 MET 82 OK 100 100 - 100 Peak 2789 from cnoeabs.peaks (1.92, 2.71, 32.25 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: * QE MET 82 + HG3 MET 82 OK 100 100 100 100 2.5-3.4 3.4=100 HB VAL 81 + HG3 MET 82 OK 91 97 100 93 3.1-5.2 2736/7167=42...(17) QE MET 42 + HG3 MET 82 OK 75 93 90 90 3.2-5.7 8014=49, 7997/7167=25...(12) HB2 PRO 43 - HG3 MET 82 far 0 95 0 - 6.6-9.2 HB3 LYS 80 - HG3 MET 82 far 0 81 0 - 7.1-9.2 HB2 GLU 56 - HG3 MET 82 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (7.50, 2.71, 32.25 ppm; 6.26 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 83 + HG3 MET 82 OK 100 100 100 100 4.6-5.7 7173/2.9=100...(7) H LEU 41 + HG3 MET 82 OK 28 76 85 43 6.1-8.3 6548/8846=24...(3) Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (8.34, 1.92, 15.70 ppm; 5.52 A): 1 out of 2 assignments used, quality = 1.00: * H MET 82 + QE MET 82 OK 100 100 100 100 3.0-4.5 7164/2764=98...(10) H ALA 57 - QE MET 82 far 0 76 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (4.58, 1.92, 15.70 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HA MET 82 + QE MET 82 OK 99 100 100 99 1.9-4.2 3.0/2764=73, 3.0/2794=65...(11) Violated in 1 structures by 0.01 A. Peak 2793 from cnoeabs.peaks (2.09, 1.92, 15.70 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 82 + QE MET 82 OK 100 100 100 100 2.0-3.3 2764=100, 3.0/2792=44...(9) HG2 PRO 43 + QE MET 82 OK 21 65 55 59 3.3-6.6 2.3/8919=23, 2.3/1477=19...(7) HB3 PRO 43 - QE MET 82 far 5 93 5 - 4.9-7.9 HB2 LEU 41 - QE MET 82 far 4 78 5 - 4.2-8.2 HB3 GLU 75 - QE MET 82 far 0 76 0 - 7.6-12.0 HB ILE 38 - QE MET 82 far 0 89 0 - 8.3-11.5 HG3 GLU 13 - QE MET 82 far 0 87 0 - 9.2-14.2 HB3 GLU 13 - QE MET 82 far 0 100 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (2.12, 1.92, 15.70 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.97: * HB3 MET 82 + QE MET 82 OK 97 100 100 97 1.9-3.4 1.8/2764=80, 2773=51...(7) HB3 GLN 83 - QE MET 82 far 11 76 15 - 4.2-7.1 HB2 LEU 41 - QE MET 82 far 5 97 5 - 4.2-8.2 HB2 GLN 83 - QE MET 82 lone 3 73 30 15 4.1-6.5 4.0/7177=10, 2752/2792=3 HB3 GLU 75 - QE MET 82 far 0 97 0 - 7.6-12.0 HG2 ARG 16 - QE MET 82 far 0 92 0 - 8.2-11.2 HB ILE 38 - QE MET 82 far 0 90 0 - 8.3-11.5 Violated in 9 structures by 0.02 A. Peak 2795 from cnoeabs.peaks (2.48, 1.92, 15.70 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 82 + QE MET 82 OK 100 100 100 100 2.5-3.4 3.4=100 HB2 GLU 49 + QE MET 82 OK 67 100 85 78 3.7-6.9 8125/8914=46...(8) HB VAL 53 - QE MET 82 far 0 92 0 - 7.6-9.2 HG3 GLN 71 - QE MET 82 far 0 96 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (2.71, 1.92, 15.70 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 82 + QE MET 82 OK 100 100 100 100 2.5-3.4 3.4=100 HB3 ASP 85 - QE MET 82 far 5 100 5 - 2.7-12.8 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (1.92, 1.92, 15.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 82 + QE MET 82 OK 100 100 - 100 Peak 2799 from cnoeabs.peaks (7.50, 4.25, 55.96 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 83 + HA GLN 83 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (4.25, 4.25, 55.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 83 + HA GLN 83 OK 100 100 - 100 Peak 2801 from cnoeabs.peaks (2.15, 4.25, 55.96 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 83 + HA GLN 83 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 GLN 83 + HA GLN 83 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 MET 82 - HA GLN 83 far 0 73 0 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (2.15, 4.25, 55.96 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 83 + HA GLN 83 OK 99 100 100 99 2.3-3.0 3.0=99 HB2 GLN 83 + HA GLN 83 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 MET 82 - HA GLN 83 far 0 76 0 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 2803 from cnoeabs.peaks (2.38, 4.25, 55.96 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 83 + HA GLN 83 OK 98 100 100 98 2.1-3.7 4.2=54, 1.8/2836=34...(20) HG3 GLN 83 + HA GLN 83 OK 98 100 100 98 2.2-3.9 4.2=54, 1.8/2827=34...(20) Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (2.38, 4.25, 55.96 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 83 + HA GLN 83 OK 98 100 100 98 2.1-3.7 4.2=54, 1.8/2836=34...(20) * HG3 GLN 83 + HA GLN 83 OK 98 100 100 98 2.2-3.9 4.2=54, 1.8/2827=34...(20) Violated in 0 structures by 0.00 A. Peak 2807 from cnoeabs.peaks (8.20, 4.25, 55.96 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 84 + HA GLN 83 OK 100 100 100 100 2.1-3.3 7204=100, 7185/3.0=41...(8) Violated in 1 structures by 0.01 A. Peak 2808 from cnoeabs.peaks (7.50, 2.15, 28.03 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 83 + HB2 GLN 83 OK 98 100 100 98 2.1-3.9 4.0=62, 7185/4.1=35...(15) H GLN 83 + HB3 GLN 83 OK 98 100 100 98 2.7-4.1 4.0=62, 7185/4.1=35...(13) Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (4.25, 2.15, 28.03 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 41 - HB2 GLN 83 far 0 87 0 - 9.1-13.4 HA LEU 41 - HB3 GLN 83 far 0 87 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 Peak 2811 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 Reference assignment not found: HB3 GLN 83 - HB2 GLN 83 Peak 2812 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2816 from cnoeabs.peaks (8.20, 2.15, 28.03 ppm; 5.12 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 84 + HB2 GLN 83 OK 100 100 100 100 3.7-4.6 4.1=100 H LYS 84 + HB3 GLN 83 OK 100 100 100 100 3.7-4.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2817 from cnoeabs.peaks (7.50, 2.15, 28.03 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: H GLN 83 + HB2 GLN 83 OK 98 100 100 98 2.1-3.9 4.0=62, 7185/4.1=35...(15) * H GLN 83 + HB3 GLN 83 OK 98 100 100 98 2.7-4.1 4.0=62, 7185/4.1=35...(13) Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (4.25, 2.15, 28.03 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 41 - HB2 GLN 83 far 0 87 0 - 9.1-13.4 HA LEU 41 - HB3 GLN 83 far 0 87 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 2819 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 Reference assignment not found: HB2 GLN 83 - HB3 GLN 83 Peak 2820 from cnoeabs.peaks (2.15, 2.15, 28.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 83 + HB3 GLN 83 OK 100 100 - 100 HB2 GLN 83 + HB2 GLN 83 OK 100 100 - 100 Peak 2821 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.2-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (2.38, 2.15, 28.03 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 83 + HB2 GLN 83 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2825 from cnoeabs.peaks (8.20, 2.15, 28.03 ppm; 5.12 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 84 + HB3 GLN 83 OK 100 100 100 100 3.7-4.6 4.1=100 H LYS 84 + HB2 GLN 83 OK 100 100 100 100 3.7-4.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2826 from cnoeabs.peaks (7.50, 2.38, 33.71 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: H GLN 83 + HG3 GLN 83 OK 98 100 100 98 2.8-4.8 7182=50, 7181/1.8=41...(14) * H GLN 83 + HG2 GLN 83 OK 98 100 100 98 2.1-4.7 7181=50, 7182/1.8=41...(14) Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (4.25, 2.38, 33.71 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 83 + HG2 GLN 83 OK 99 100 100 99 2.1-3.7 4.2=61, 2804/1.8=38...(20) HA GLN 83 + HG3 GLN 83 OK 99 100 100 99 2.2-3.9 4.2=61, 2803/1.8=38...(20) HA LEU 41 - HG3 GLN 83 far 0 87 0 - 8.4-14.2 HA LEU 41 - HG2 GLN 83 far 0 87 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.2-2.6 3.0=77, 3.0/2804=17...(11) HB3 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2804=17...(11) * HB2 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2803=17...(11) HB3 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.3-3.0 3.0=77, 3.0/2803=17...(11) HB3 MET 82 - HG2 GLN 83 poor 15 73 20 - 3.2-7.6 HB3 MET 82 - HG3 GLN 83 far 11 73 15 - 3.5-7.4 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 6 assignments used, quality = 1.00: HB3 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2804=17...(11) HB2 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.2-2.6 3.0=77, 3.0/2804=17...(11) * HB3 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.3-3.0 3.0=77, 3.0/2803=17...(11) HB2 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2803=17...(11) HB3 MET 82 - HG2 GLN 83 poor 15 76 20 - 3.2-7.6 HB3 MET 82 - HG3 GLN 83 far 11 76 15 - 3.5-7.4 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 Peak 2831 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 Reference assignment not found: HG3 GLN 83 - HG2 GLN 83 Peak 2832 from cnoeabs.peaks (6.81, 2.38, 33.71 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 83 + HG2 GLN 83 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 83 + HG3 GLN 83 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (7.60, 2.38, 33.71 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 83 + HG2 GLN 83 OK 100 100 100 100 2.1-4.1 3.5=100 HE22 GLN 83 + HG3 GLN 83 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2834 from cnoeabs.peaks (8.20, 2.38, 33.71 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: H LYS 84 + HG3 GLN 83 OK 99 100 100 99 3.4-6.0 7204/4.2=82, 7185/5.0=61...(6) * H LYS 84 + HG2 GLN 83 OK 99 100 100 99 4.0-5.4 7204/4.2=82, 7185/5.0=61...(6) Violated in 0 structures by 0.00 A. Peak 2835 from cnoeabs.peaks (7.50, 2.38, 33.71 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 83 + HG3 GLN 83 OK 98 100 100 98 2.8-4.8 7182=50, 7181/1.8=41...(14) H GLN 83 + HG2 GLN 83 OK 98 100 100 98 2.1-4.7 7181=50, 7182/1.8=41...(14) Violated in 0 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (4.25, 2.38, 33.71 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 83 + HG2 GLN 83 OK 99 100 100 99 2.1-3.7 4.2=61, 2804/1.8=38...(20) * HA GLN 83 + HG3 GLN 83 OK 99 100 100 99 2.2-3.9 4.2=61, 2803/1.8=38...(20) HA LEU 41 - HG3 GLN 83 far 0 87 0 - 8.4-14.2 HA LEU 41 - HG2 GLN 83 far 0 87 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.2-2.6 3.0=77, 3.0/2804=17...(11) HB3 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2804=17...(11) HB2 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2803=17...(11) HB3 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.3-3.0 3.0=77, 3.0/2803=17...(11) HB3 MET 82 - HG2 GLN 83 poor 15 73 20 - 3.2-7.6 HB3 MET 82 - HG3 GLN 83 far 11 73 15 - 3.5-7.4 Violated in 0 structures by 0.00 A. Peak 2838 from cnoeabs.peaks (2.15, 2.38, 33.71 ppm; 2.75 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.2-2.6 3.0=77, 3.0/2804=17...(11) * HB3 GLN 83 + HG3 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2804=17...(11) HB3 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.3-3.0 3.0=77, 3.0/2803=17...(11) HB2 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.4-3.0 3.0=77, 3.0/2803=17...(11) HB3 MET 82 - HG2 GLN 83 poor 15 76 20 - 3.2-7.6 HB3 MET 82 - HG3 GLN 83 far 11 76 15 - 3.5-7.4 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 Reference assignment not found: HG2 GLN 83 - HG3 GLN 83 Peak 2840 from cnoeabs.peaks (2.38, 2.38, 33.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + HG3 GLN 83 OK 100 100 - 100 HG2 GLN 83 + HG2 GLN 83 OK 100 100 - 100 Peak 2841 from cnoeabs.peaks (6.81, 2.38, 33.71 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 83 + HG3 GLN 83 OK 100 100 100 100 2.1-3.9 3.5=100 HE21 GLN 83 + HG2 GLN 83 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (7.60, 2.38, 33.71 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 83 + HG2 GLN 83 OK 100 100 100 100 2.1-4.1 3.5=100 * HE22 GLN 83 + HG3 GLN 83 OK 100 100 100 100 3.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (8.20, 2.38, 33.71 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 84 + HG3 GLN 83 OK 99 100 100 99 3.4-6.0 7204/4.2=82, 7185/5.0=61...(6) H LYS 84 + HG2 GLN 83 OK 99 100 100 99 4.0-5.4 7204/4.2=82, 7185/5.0=61...(6) Violated in 0 structures by 0.00 A. Peak 2844 from cnoeabs.peaks (8.20, 4.35, 55.92 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 84 + HA LYS 84 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 66 - HA GLU 64 poor 7 37 20 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 2845 from cnoeabs.peaks (4.35, 4.35, 55.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 84 + HA LYS 84 OK 100 100 - 100 HA GLU 64 + HA GLU 64 OK 20 20 - 100 Peak 2846 from cnoeabs.peaks (1.77, 4.35, 55.92 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 66 - HA GLU 64 far 0 32 0 - 5.6-7.2 QE MET 76 - HA LYS 84 far 0 95 0 - 6.9-12.5 QE MET 76 - HA GLU 64 far 0 34 0 - 7.6-12.3 HB3 GLU 49 - HA LYS 84 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (1.87, 4.35, 55.92 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 64 + HA GLU 64 OK 31 31 100 100 2.6-3.0 3.0=100 HB3 ARG 66 - HA GLU 64 far 0 38 0 - 5.4-7.7 HB VAL 67 - HA GLU 64 far 0 21 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2848 from cnoeabs.peaks (1.43, 4.35, 55.92 ppm; 3.93 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.1-4.2 4.0=98, 7215/3.0=30...(26) HG3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-4.2 4.0=98, 7215/3.0=30...(26) HG3 LYS 80 - HA LYS 84 lone 1 85 30 3 3.0-11.9 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (1.43, 4.35, 55.92 ppm; 3.93 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.1-4.2 4.0=98, 7215/3.0=30...(26) * HG3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-4.2 4.0=98, 7215/3.0=30...(26) HG3 LYS 80 - HA LYS 84 lone 1 85 30 3 3.0-11.9 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (1.66, 4.35, 55.92 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.0-4.9 5.4=51, 2872/3.0=39...(24) * HD2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-5.1 5.4=51, 2872/3.0=39...(24) QB ALA 77 - HA LYS 84 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (1.66, 4.35, 55.92 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.0-4.9 5.4=51, 2873/3.0=39...(24) HD2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-5.1 5.4=51, 2873/3.0=39...(24) QB ALA 77 - HA LYS 84 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (8.45, 4.35, 55.92 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 85 + HA LYS 84 OK 100 100 100 100 2.1-3.2 7223=100, 7225/3.0=47...(9) H ARG 63 - HA GLU 64 far 0 21 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (8.20, 1.77, 32.96 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.7 7212=100, 2866/1.8=43...(10) H ARG 66 + HB2 ARG 66 OK 55 56 100 100 2.9-3.8 6901=90, 6907/6911=54...(14) H VAL 53 - HB2 LYS 84 far 0 63 0 - 8.1-14.3 H GLY 52 - HB2 LYS 84 far 0 100 0 - 8.6-16.3 H THR 30 - HB2 ARG 66 far 0 48 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (4.35, 1.77, 32.96 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 69 - HB2 ARG 66 poor 18 44 80 52 4.0-7.3 8433/8443=30...(5) HA GLU 64 - HB2 ARG 66 far 0 32 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (1.77, 1.77, 32.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 HB2 ARG 66 + HB2 ARG 66 OK 49 49 - 100 Peak 2858 from cnoeabs.peaks (1.87, 1.77, 32.96 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 66 + HB2 ARG 66 OK 58 58 100 100 1.8-1.8 1.8=100 HB3 GLU 64 - HB2 ARG 66 poor 14 47 60 49 3.3-5.1 6902/6901=9, 8997/8525=9...(10) HB VAL 67 - HB2 ARG 66 far 0 33 0 - 6.3-6.9 HB3 GLU 72 - HB2 ARG 66 far 0 59 0 - 8.4-11.7 HB2 HIS 4 - HB2 LYS 84 far 0 100 0 - 9.7-39.3 HB2 MET 59 - HB2 ARG 66 far 0 30 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (1.43, 1.77, 32.96 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 80 - HB2 LYS 84 lone 1 85 30 4 3.1-12.5 3.8/2526=1 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.43, 1.77, 32.96 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 80 - HB2 LYS 84 lone 1 85 30 4 3.1-12.5 3.8/2526=1 Violated in 0 structures by 0.00 A. Peak 2861 from cnoeabs.peaks (1.66, 1.77, 32.96 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.0-4.1 3.7=82, 2872/1.8=37...(32) HD3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.0-4.1 3.7=82, 2872/1.8=37...(32) QB ALA 77 - HB2 LYS 84 far 0 100 0 - 7.5-11.3 QB ALA 77 - HB2 ARG 66 far 0 59 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (1.66, 1.77, 32.96 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.0-4.1 3.7=82, 2873/1.8=37...(32) HD2 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.0-4.1 3.7=82, 2873/1.8=37...(32) QB ALA 77 - HB2 LYS 84 far 0 100 0 - 7.5-11.3 QB ALA 77 - HB2 ARG 66 far 0 58 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (8.45, 1.77, 32.96 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 85 + HB2 LYS 84 OK 100 100 100 100 2.1-4.6 4.6=100 H ARG 63 - HB2 ARG 66 poor 20 33 60 - 6.2-8.6 H GLU 56 - HB2 LYS 84 far 0 68 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (8.20, 1.87, 32.96 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-3.8 4.0=93, 7212/1.8=83...(10) H ARG 66 + HB3 ARG 66 OK 65 65 100 100 2.6-4.0 4.0=95, 6901/1.8=88...(13) H THR 30 - HB3 ARG 66 far 0 56 0 - 8.1-11.1 H VAL 53 - HB3 LYS 84 far 0 63 0 - 8.9-15.1 H GLY 52 - HB3 LYS 84 far 0 100 0 - 9.0-16.9 Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (4.35, 1.87, 32.96 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 69 - HB3 ARG 66 poor 14 52 70 38 3.9-5.7 8607/8998=16...(5) HA GLU 64 - HB3 ARG 66 far 0 38 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (1.77, 1.87, 32.96 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 66 + HB3 ARG 66 OK 58 58 100 100 1.8-1.8 1.8=100 QE MET 76 - HB3 ARG 66 far 0 60 0 - 6.5-12.7 QE MET 76 - HB3 LYS 84 far 0 95 0 - 7.2-13.2 HB3 GLU 49 - HB3 LYS 84 far 0 99 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.87, 1.87, 32.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 HB3 ARG 66 + HB3 ARG 66 OK 67 67 - 100 Peak 2870 from cnoeabs.peaks (1.43, 1.87, 32.96 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 80 - HB3 LYS 84 lone 1 85 35 2 2.6-12.9 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (1.43, 1.87, 32.96 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 80 - HB3 LYS 84 lone 1 85 35 2 2.6-12.9 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (1.66, 1.87, 32.96 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 99 100 100 99 2.1-4.2 3.7=77, 2861/1.8=35...(32) HD3 LYS 84 + HB3 LYS 84 OK 99 100 100 99 2.0-4.2 3.7=77, 2861/1.8=35...(32) QB ALA 77 - HB3 LYS 84 far 0 100 0 - 8.1-11.4 QB ALA 77 - HB3 ARG 66 far 0 68 0 - 8.3-11.8 Violated in 1 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (1.66, 1.87, 32.96 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 99 100 100 99 2.0-4.2 3.7=77, 2862/1.8=35...(32) HD2 LYS 84 + HB3 LYS 84 OK 99 100 100 99 2.1-4.2 3.7=77, 2862/1.8=35...(32) QB ALA 77 - HB3 LYS 84 far 0 100 0 - 8.1-11.4 QB ALA 77 - HB3 ARG 66 far 0 67 0 - 8.3-11.8 Violated in 1 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (8.45, 1.87, 32.96 ppm; 5.28 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 85 + HB3 LYS 84 OK 100 100 100 100 2.1-4.2 4.6=100 H ARG 63 - HB3 ARG 66 poor 8 39 20 - 6.0-8.8 H ARG 31 - HB3 ARG 66 far 0 45 0 - 9.1-13.5 H GLU 56 - HB3 LYS 84 far 0 68 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (8.20, 1.43, 24.40 ppm; 4.34 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.9-4.8 7212/2.9=76, 4.9=69...(18) H LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.5 7212/2.9=76, 4.9=69...(18) H LYS 84 - HG3 LYS 80 far 13 84 15 - 5.5-9.4 H VAL 53 - HG3 LYS 80 far 0 46 0 - 8.9-10.6 H VAL 53 - HG2 LYS 84 far 0 63 0 - 9.2-15.2 H VAL 53 - HG3 LYS 84 far 0 63 0 - 9.2-15.6 H GLY 52 - HG2 LYS 84 far 0 100 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (4.35, 1.43, 24.40 ppm; 4.13 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.2 4.0=100 HA LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-4.2 4.0=100 HA MET 27 - HG3 LYS 26 far 3 20 15 - 3.9-6.7 HA MET 27 - HG2 LYS 26 far 2 20 10 - 5.4-6.6 HA LYS 84 - HG3 LYS 80 lone 1 84 30 3 3.0-11.9 HB2 SER 24 - HG3 LYS 26 far 0 41 0 - 6.3-8.9 HB2 SER 24 - HG2 LYS 26 far 0 41 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 2879 from cnoeabs.peaks (1.77, 1.43, 24.40 ppm; 3.59 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 25 - HG2 LYS 26 poor 12 24 50 - 2.6-6.6 HG3 ARG 25 - HG3 LYS 26 poor 11 24 45 - 2.2-7.0 HG2 ARG 25 - HG2 LYS 26 poor 6 21 30 - 3.1-7.5 HG2 ARG 25 - HG3 LYS 26 poor 5 21 25 - 2.2-7.7 HB2 LYS 84 - HG3 LYS 80 lone 2 84 35 5 3.1-12.5 8553/8935=2, 2526/3.8=1 QE MET 76 - HG3 LYS 80 far 0 75 0 - 5.1-9.0 QE MET 76 - HG2 LYS 84 far 0 95 0 - 7.4-14.4 QE MET 76 - HG3 LYS 84 far 0 95 0 - 8.0-13.9 HB3 GLU 49 - HG3 LYS 84 far 0 99 0 - 8.2-13.4 HB3 GLU 49 - HG2 LYS 84 far 0 99 0 - 8.2-12.5 HB3 LYS 21 - HG3 LYS 26 far 0 28 0 - 9.0-11.0 HB3 LYS 21 - HG2 LYS 26 far 0 28 0 - 9.0-11.3 HB3 GLU 49 - HG3 LYS 80 far 0 81 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (1.87, 1.43, 24.40 ppm; 3.62 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 84 - HG3 LYS 80 lone 1 84 35 3 2.6-12.9 8556/8935=1 HG LEU 29 - HG3 LYS 26 far 0 21 0 - 7.1-9.9 HB2 MET 59 - HG3 LYS 80 far 0 46 0 - 7.1-10.6 HG LEU 29 - HG2 LYS 26 far 0 21 0 - 7.6-9.9 HB2 HIS 4 - HG2 LYS 84 far 0 100 0 - 8.0-40.2 HB2 HIS 4 - HG3 LYS 84 far 0 100 0 - 8.6-41.8 HB2 HIS 4 - HG3 LYS 26 far 0 41 0 - 9.3-29.6 HB2 LEU 29 - HG3 LYS 26 far 0 23 0 - 9.4-12.1 HB2 LEU 29 - HG2 LYS 26 far 0 23 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 + HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 + HG3 LYS 26 OK 22 22 - 100 Peak 2882 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 + HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 + HG3 LYS 26 OK 22 22 - 100 Reference assignment not found: HG3 LYS 84 - HG2 LYS 84 Peak 2883 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 10 out of 17 assignments used, quality = 1.00: HD2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 41 41 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 41 41 100 100 2.5-3.0 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 23 23 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 23 23 100 100 2.3-3.0 2.9=100 HD3 LYS 84 - HG3 LYS 80 far 8 84 10 - 3.1-14.7 HD2 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.4-14.0 QB ALA 77 - HG3 LYS 80 far 0 83 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 10 out of 17 assignments used, quality = 1.00: * HD3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.5-3.0 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 22 22 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 22 22 100 100 2.3-3.0 2.9=100 HD3 LYS 84 - HG3 LYS 80 far 8 84 10 - 3.1-14.7 HD2 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.4-14.0 QB ALA 77 - HG3 LYS 80 far 0 82 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (2.98, 1.43, 24.40 ppm; 3.90 A): 8 out of 10 assignments used, quality = 1.00: HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 * HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.3-4.1 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 38 38 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 38 38 100 100 2.1-4.2 3.8=100 HE2 LYS 84 - HG3 LYS 80 lone 0 84 30 2 3.4-15.0 HE3 LYS 84 - HG3 LYS 80 lone 0 83 25 2 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (2.97, 1.43, 24.40 ppm; 3.90 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 26 + HG3 LYS 26 OK 39 39 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 39 39 100 100 2.3-4.1 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 36 36 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 36 36 100 100 2.1-4.2 3.8=100 HE2 LYS 84 - HG3 LYS 80 lone 0 83 30 2 3.4-15.0 HE3 LYS 84 - HG3 LYS 80 lone 0 84 25 2 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2887 from cnoeabs.peaks (8.45, 1.43, 24.40 ppm; 5.52 A): 2 out of 6 assignments used, quality = 1.00: H ASP 85 + HG3 LYS 84 OK 100 100 100 100 2.1-5.9 7225/2.9=95, 7223/4.0=93...(8) * H ASP 85 + HG2 LYS 84 OK 100 100 100 100 3.3-5.4 7225/2.9=95, 7223/4.0=93...(8) H GLU 56 - HG3 LYS 80 far 8 50 15 - 6.8-9.3 H ASP 85 - HG3 LYS 80 lone 1 84 30 4 4.1-12.3 H GLU 56 - HG3 LYS 84 far 0 68 0 - 8.7-17.6 H GLU 56 - HG2 LYS 84 far 0 68 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 2888 from cnoeabs.peaks (8.20, 1.43, 24.40 ppm; 4.34 A): 2 out of 7 assignments used, quality = 1.00: H LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.9-4.8 7212/2.9=76, 4.9=69...(18) * H LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.5 7212/2.9=76, 4.9=69...(18) H LYS 84 - HG3 LYS 80 far 13 84 15 - 5.5-9.4 H VAL 53 - HG3 LYS 80 far 0 46 0 - 8.9-10.6 H VAL 53 - HG2 LYS 84 far 0 63 0 - 9.2-15.2 H VAL 53 - HG3 LYS 84 far 0 63 0 - 9.2-15.6 H GLY 52 - HG2 LYS 84 far 0 100 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (4.35, 1.43, 24.40 ppm; 4.13 A): 2 out of 7 assignments used, quality = 1.00: HA LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.2 4.0=100 * HA LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-4.2 4.0=100 HA MET 27 - HG3 LYS 26 far 3 20 15 - 3.9-6.7 HA MET 27 - HG2 LYS 26 far 2 20 10 - 5.4-6.6 HA LYS 84 - HG3 LYS 80 lone 1 84 30 3 3.0-11.9 HB2 SER 24 - HG3 LYS 26 far 0 41 0 - 6.3-8.9 HB2 SER 24 - HG2 LYS 26 far 0 41 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (1.77, 1.43, 24.40 ppm; 3.59 A): 2 out of 15 assignments used, quality = 1.00: HB2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 25 - HG2 LYS 26 poor 12 24 50 - 2.6-6.6 HG3 ARG 25 - HG3 LYS 26 poor 11 24 45 - 2.2-7.0 HG2 ARG 25 - HG2 LYS 26 poor 6 21 30 - 3.1-7.5 HG2 ARG 25 - HG3 LYS 26 poor 5 21 25 - 2.2-7.7 HB2 LYS 84 - HG3 LYS 80 lone 2 84 35 5 3.1-12.5 8553/8935=2, 2526/3.8=1 QE MET 76 - HG3 LYS 80 far 0 75 0 - 5.1-9.0 QE MET 76 - HG2 LYS 84 far 0 95 0 - 7.4-14.4 QE MET 76 - HG3 LYS 84 far 0 95 0 - 8.0-13.9 HB3 GLU 49 - HG3 LYS 84 far 0 99 0 - 8.2-13.4 HB3 GLU 49 - HG2 LYS 84 far 0 99 0 - 8.2-12.5 HB3 LYS 21 - HG3 LYS 26 far 0 28 0 - 9.0-11.0 HB3 LYS 21 - HG2 LYS 26 far 0 28 0 - 9.0-11.3 HB3 GLU 49 - HG3 LYS 80 far 0 81 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (1.87, 1.43, 24.40 ppm; 3.62 A): 2 out of 11 assignments used, quality = 1.00: HB3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 84 - HG3 LYS 80 lone 1 84 35 3 2.6-12.9 8556/8935=1 HG LEU 29 - HG3 LYS 26 far 0 21 0 - 7.1-9.9 HB2 MET 59 - HG3 LYS 80 far 0 46 0 - 7.1-10.6 HG LEU 29 - HG2 LYS 26 far 0 21 0 - 7.6-9.9 HB2 HIS 4 - HG2 LYS 84 far 0 100 0 - 8.0-40.2 HB2 HIS 4 - HG3 LYS 84 far 0 100 0 - 8.6-41.8 HB2 HIS 4 - HG3 LYS 26 far 0 41 0 - 9.3-29.6 HB2 LEU 29 - HG3 LYS 26 far 0 23 0 - 9.4-12.1 HB2 LEU 29 - HG2 LYS 26 far 0 23 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 + HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 + HG3 LYS 26 OK 22 22 - 100 Reference assignment not found: HG2 LYS 84 - HG3 LYS 84 Peak 2893 from cnoeabs.peaks (1.43, 1.43, 24.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 * HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HG3 LYS 80 + HG3 LYS 80 OK 65 65 - 100 HG2 LYS 26 + HG2 LYS 26 OK 22 22 - 100 HG3 LYS 26 + HG3 LYS 26 OK 22 22 - 100 Peak 2894 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 10 out of 17 assignments used, quality = 1.00: * HD2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 41 41 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 41 41 100 100 2.5-3.0 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 23 23 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 23 23 100 100 2.3-3.0 2.9=100 HD3 LYS 84 - HG3 LYS 80 far 8 84 10 - 3.1-14.7 HD2 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.4-14.0 QB ALA 77 - HG3 LYS 80 far 0 83 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (1.66, 1.43, 24.40 ppm; 3.00 A): 10 out of 17 assignments used, quality = 1.00: HD3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.5-3.0 3.0=100 HD2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.5-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 22 22 100 100 2.2-3.0 2.9=100 HB2 LYS 26 + HG2 LYS 26 OK 22 22 100 100 2.3-3.0 2.9=100 HD3 LYS 84 - HG3 LYS 80 far 8 84 10 - 3.1-14.7 HD2 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.4-14.0 QB ALA 77 - HG3 LYS 80 far 0 82 0 - 5.0-6.5 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.4-12.6 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.1-10.7 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.1-12.4 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (2.98, 1.43, 24.40 ppm; 3.90 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 HE3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.3-4.1 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 38 38 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 38 38 100 100 2.1-4.2 3.8=100 HE2 LYS 84 - HG3 LYS 80 lone 0 84 30 2 3.4-15.0 HE3 LYS 84 - HG3 LYS 80 lone 0 83 25 2 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2897 from cnoeabs.peaks (2.97, 1.43, 24.40 ppm; 3.90 A): 8 out of 10 assignments used, quality = 1.00: HE3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 * HE3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 26 + HG3 LYS 26 OK 39 39 100 100 2.2-4.2 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 39 39 100 100 2.3-4.1 3.8=100 HE3 LYS 26 + HG2 LYS 26 OK 36 36 100 100 2.1-4.2 3.8=100 HE3 LYS 26 + HG3 LYS 26 OK 36 36 100 100 2.1-4.2 3.8=100 HE2 LYS 84 - HG3 LYS 80 lone 0 83 30 2 3.4-15.0 HE3 LYS 84 - HG3 LYS 80 lone 0 84 25 2 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (8.45, 1.43, 24.40 ppm; 5.52 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 85 + HG3 LYS 84 OK 100 100 100 100 2.1-5.9 7225/2.9=95, 7223/4.0=93...(8) H ASP 85 + HG2 LYS 84 OK 100 100 100 100 3.3-5.4 7225/2.9=95, 7223/4.0=93...(8) H GLU 56 - HG3 LYS 80 far 8 50 15 - 6.8-9.3 H ASP 85 - HG3 LYS 80 lone 1 84 30 4 4.1-12.3 H GLU 56 - HG3 LYS 84 far 0 68 0 - 8.7-17.6 H GLU 56 - HG2 LYS 84 far 0 68 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 2899 from cnoeabs.peaks (8.20, 1.66, 28.90 ppm; 5.09 A): 3 out of 7 assignments used, quality = 1.00: H LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.0-6.2 7212/3.7=80, 5.7=71...(15) * H LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.6-5.9 7212/3.7=80, 5.7=71...(15) H LEU 20 + HG12 ILE 22 OK 76 90 95 89 5.2-7.3 6199/6214=56...(5) H VAL 53 - HD2 LYS 84 far 0 63 0 - 8.8-16.7 H GLY 52 - HD2 LYS 84 far 0 100 0 - 8.9-18.2 H VAL 53 - HD3 LYS 84 far 0 63 0 - 9.0-16.8 H GLY 52 - HD3 LYS 84 far 0 100 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (4.35, 1.66, 28.90 ppm; 4.05 A): 3 out of 8 assignments used, quality = 1.00: HA LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.0-4.9 5.4=42, 3.0/2873=35...(24) * HA LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-5.1 5.4=42, 3.0/2872=35...(24) HA ASP 18 + HG12 ILE 22 OK 79 96 95 88 3.8-6.4 ~7487=31, 4.6/7484=28...(12) HA MET 27 - HD3 LYS 26 far 3 62 5 - 3.3-8.0 HA MET 27 - HD2 LYS 26 far 3 62 5 - 3.4-7.9 HB2 SER 24 - HD2 LYS 26 far 0 100 0 - 6.1-10.6 HB2 SER 24 - HD3 LYS 26 far 0 100 0 - 7.7-10.5 HB2 SER 24 - HG12 ILE 22 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.77, 1.66, 28.90 ppm; 3.28 A): 4 out of 14 assignments used, quality = 1.00: * HB2 LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.0-4.1 3.7=67, 1.8/2872=33...(32) HB2 LYS 84 + HD3 LYS 84 OK 99 100 100 99 2.0-4.1 3.7=67, 1.8/2873=33...(32) HB3 LYS 21 + HG12 ILE 22 OK 42 78 95 56 4.0-5.8 4.6/6214=28, 456/536=14...(7) HG3 ARG 25 + HG12 ILE 22 OK 21 71 65 46 4.2-7.6 ~7546=12, 6204/6214=8...(9) HG3 ARG 25 - HD3 LYS 26 poor 18 73 25 - 3.3-8.3 HG2 ARG 25 - HD3 LYS 26 poor 16 65 25 - 3.7-8.5 HG3 ARG 25 - HD2 LYS 26 far 11 73 15 - 3.7-8.4 HG2 ARG 25 - HD2 LYS 26 far 10 65 15 - 3.6-9.0 HG2 ARG 25 - HG12 ILE 22 far 9 63 15 - 4.2-7.8 HB3 GLU 49 - HD2 LYS 84 far 0 99 0 - 7.9-14.3 QE MET 76 - HD3 LYS 84 far 0 94 0 - 8.0-14.6 QE MET 76 - HD2 LYS 84 far 0 95 0 - 8.0-14.2 HB3 GLU 49 - HD3 LYS 84 far 0 99 0 - 8.1-13.5 HB3 LYS 21 - HD3 LYS 26 far 0 80 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.87, 1.66, 28.90 ppm; 3.66 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.1-4.2 3.7=94, 2873/1.8=40...(32) HB3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.0-4.2 3.7=94, 2872/1.8=40...(32) HB2 HIS 4 - HG12 ILE 22 far 5 99 5 - 5.1-27.7 HB2 HIS 4 - HD2 LYS 84 far 0 100 0 - 6.7-40.3 HG LEU 29 - HD2 LYS 26 far 0 65 0 - 7.2-10.8 HB2 HIS 4 - HD3 LYS 84 far 0 100 0 - 7.9-40.2 HG LEU 29 - HD3 LYS 26 far 0 65 0 - 8.2-11.1 HB2 HIS 4 - HD2 LYS 26 far 0 100 0 - 8.6-28.3 HB2 HIS 4 - HD3 LYS 26 far 0 100 0 - 9.2-29.1 HB3 PRO 11 - HG12 ILE 22 far 0 86 0 - 9.2-13.9 HB2 LEU 29 - HD2 LYS 26 far 0 70 0 - 9.6-13.1 HG LEU 29 - HG12 ILE 22 far 0 63 0 - 9.9-11.6 HB2 LEU 29 - HD3 LYS 26 far 0 70 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 15 assignments used, quality = 1.00: HG3 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2872=18...(30) * HG2 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2873=18...(30) HG3 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2873=18...(30) HG2 LYS 26 + HD3 LYS 26 OK 65 68 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD3 LYS 26 OK 65 68 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG2 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 80 - HD3 LYS 84 far 8 85 10 - 3.1-14.7 HG3 LYS 80 - HD2 LYS 84 far 4 85 5 - 3.4-14.0 HG LEU 35 - HG12 ILE 22 far 0 92 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.3-10.1 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 8.3-10.6 QB ALA 39 - HD2 LYS 84 far 0 99 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 15 assignments used, quality = 1.00: * HG3 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2873=18...(30) HG3 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2873=18...(30) HG2 LYS 26 + HD3 LYS 26 OK 65 68 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD3 LYS 26 OK 65 68 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG2 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 80 - HD3 LYS 84 far 8 85 10 - 3.1-14.7 HG3 LYS 80 - HD2 LYS 84 far 4 85 5 - 3.4-14.0 HG LEU 35 - HG12 ILE 22 far 0 92 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.3-10.1 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 8.3-10.6 QB ALA 39 - HD2 LYS 84 far 0 99 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 2905 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 Peak 2906 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 Reference assignment not found: HD3 LYS 84 - HD2 LYS 84 Peak 2907 from cnoeabs.peaks (2.98, 1.66, 28.90 ppm; 3.04 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 99 99 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 99 99 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 98 98 100 100 2.3-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 96 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (2.97, 1.66, 28.90 ppm; 3.04 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 98 98 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 95 95 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 95 95 100 100 2.3-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 94 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (8.20, 1.66, 28.90 ppm; 5.09 A): 3 out of 7 assignments used, quality = 1.00: * H LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.0-6.2 7212/3.7=80, 5.7=71...(15) H LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.6-5.9 7212/3.7=80, 5.7=71...(15) H LEU 20 + HG12 ILE 22 OK 76 90 95 89 5.2-7.3 6199/6214=56...(5) H VAL 53 - HD2 LYS 84 far 0 63 0 - 8.8-16.7 H GLY 52 - HD2 LYS 84 far 0 100 0 - 8.9-18.2 H VAL 53 - HD3 LYS 84 far 0 63 0 - 9.0-16.8 H GLY 52 - HD3 LYS 84 far 0 100 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (4.35, 1.66, 28.90 ppm; 4.05 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.0-4.9 5.4=42, 3.0/2873=35...(24) HA LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-5.1 5.4=42, 3.0/2872=35...(24) HA ASP 18 + HG12 ILE 22 OK 80 96 95 88 3.8-6.4 ~7487=31, 4.6/7484=28...(12) HA MET 27 - HD3 LYS 26 far 3 62 5 - 3.3-8.0 HA MET 27 - HD2 LYS 26 far 3 62 5 - 3.4-7.9 HB2 SER 24 - HD2 LYS 26 far 0 100 0 - 6.1-10.6 HB2 SER 24 - HD3 LYS 26 far 0 100 0 - 7.7-10.5 HB2 SER 24 - HG12 ILE 22 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (1.77, 1.66, 28.90 ppm; 3.28 A): 4 out of 14 assignments used, quality = 1.00: * HB2 LYS 84 + HD3 LYS 84 OK 99 100 100 99 2.0-4.1 3.7=67, 1.8/2873=33...(32) HB2 LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.0-4.1 3.7=67, 1.8/2872=33...(32) HB3 LYS 21 + HG12 ILE 22 OK 42 78 95 56 4.0-5.8 4.6/6214=28, 456/536=14...(7) HG3 ARG 25 + HG12 ILE 22 OK 22 71 65 46 4.2-7.6 ~7546=12, 6204/6214=8...(9) HG3 ARG 25 - HD3 LYS 26 poor 18 73 25 - 3.3-8.3 HG2 ARG 25 - HD3 LYS 26 poor 16 65 25 - 3.7-8.5 HG3 ARG 25 - HD2 LYS 26 far 11 72 15 - 3.7-8.4 HG2 ARG 25 - HD2 LYS 26 far 10 64 15 - 3.6-9.0 HG2 ARG 25 - HG12 ILE 22 far 10 63 15 - 4.2-7.8 HB3 GLU 49 - HD2 LYS 84 far 0 99 0 - 7.9-14.3 QE MET 76 - HD3 LYS 84 far 0 95 0 - 8.0-14.6 QE MET 76 - HD2 LYS 84 far 0 94 0 - 8.0-14.2 HB3 GLU 49 - HD3 LYS 84 far 0 99 0 - 8.1-13.5 HB3 LYS 21 - HD3 LYS 26 far 0 80 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (1.87, 1.66, 28.90 ppm; 3.66 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.0-4.2 3.7=94, 2872/1.8=40...(32) HB3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.1-4.2 3.7=94, 2873/1.8=40...(32) HB2 HIS 4 - HG12 ILE 22 far 5 99 5 - 5.1-27.7 HB2 HIS 4 - HD2 LYS 84 far 0 100 0 - 6.7-40.3 HG LEU 29 - HD2 LYS 26 far 0 64 0 - 7.2-10.8 HB2 HIS 4 - HD3 LYS 84 far 0 100 0 - 7.9-40.2 HG LEU 29 - HD3 LYS 26 far 0 65 0 - 8.2-11.1 HB2 HIS 4 - HD2 LYS 26 far 0 99 0 - 8.6-28.3 HB2 HIS 4 - HD3 LYS 26 far 0 100 0 - 9.2-29.1 HB3 PRO 11 - HG12 ILE 22 far 0 87 0 - 9.2-13.9 HB2 LEU 29 - HD2 LYS 26 far 0 70 0 - 9.6-13.1 HG LEU 29 - HG12 ILE 22 far 0 63 0 - 9.9-11.6 HB2 LEU 29 - HD3 LYS 26 far 0 70 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 15 assignments used, quality = 1.00: * HG2 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2873=18...(30) HG3 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2873=18...(30) HG3 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 26 + HD3 LYS 26 OK 65 67 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD3 LYS 26 OK 65 67 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG2 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 80 - HD3 LYS 84 far 8 85 10 - 3.1-14.7 HG3 LYS 80 - HD2 LYS 84 far 4 85 5 - 3.4-14.0 HG LEU 35 - HG12 ILE 22 far 0 93 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.3-10.1 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 8.3-10.6 QB ALA 39 - HD2 LYS 84 far 0 99 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 2.84 A): 8 out of 15 assignments used, quality = 1.00: HG2 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2873=18...(30) * HG3 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2873=18...(30) HG3 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.5-3.0 3.0=87, 2.9/2872=18...(30) HG2 LYS 26 + HD3 LYS 26 OK 65 67 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD3 LYS 26 OK 65 67 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.2-3.0 3.0=89, 2.9/722=16...(28) HG2 LYS 26 + HD2 LYS 26 OK 65 67 100 97 2.5-3.0 3.0=89, 2.9/722=16...(28) HG3 LYS 80 - HD3 LYS 84 far 8 85 10 - 3.1-14.7 HG3 LYS 80 - HD2 LYS 84 far 4 85 5 - 3.4-14.0 HG LEU 35 - HG12 ILE 22 far 0 93 0 - 7.4-11.1 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.3-10.1 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 8.3-10.6 QB ALA 39 - HD2 LYS 84 far 0 99 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HD2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 Reference assignment not found: HD2 LYS 84 - HD3 LYS 84 Peak 2917 from cnoeabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 HG12 ILE 22 + HG12 ILE 22 OK 99 99 - 100 HD2 LYS 26 + HD2 LYS 26 OK 99 99 - 100 Peak 2918 from cnoeabs.peaks (2.98, 1.66, 28.90 ppm; 3.04 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 99 99 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 99 99 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 97 97 100 100 2.3-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 97 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 99 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2919 from cnoeabs.peaks (2.97, 1.66, 28.90 ppm; 3.04 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 98 98 100 100 2.3-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 95 95 100 100 2.4-3.0 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 95 95 100 100 2.3-3.0 3.0=100 HE3 LYS 26 - HG12 ILE 22 far 0 94 0 - 7.7-12.3 HE2 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (1.77, 2.98, 41.80 ppm; 5.24 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.9-5.4 4.8=100 HB2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.8 4.8=100 HG2 ARG 25 - HE2 LYS 26 poor 16 64 25 - 4.2-9.7 HG2 ARG 25 - HE3 LYS 26 poor 15 61 25 - 4.8-9.8 HG3 ARG 25 - HE3 LYS 26 poor 14 69 40 50 5.5-9.6 7540/3.8=17, 6281/7.0=13...(8) HG3 ARG 25 - HE2 LYS 26 poor 13 72 35 50 5.2-9.7 7540/3.8=17, 6281/7.0=13...(8) HB3 GLU 49 - HE2 LYS 84 far 0 99 0 - 6.8-14.6 HB3 GLU 49 - HE3 LYS 84 far 0 99 0 - 8.2-13.8 QE MET 76 - HE3 LYS 84 far 0 94 0 - 8.3-15.5 QE MET 76 - HE2 LYS 84 far 0 95 0 - 8.4-16.0 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (1.43, 2.98, 41.80 ppm; 3.45 A): 8 out of 10 assignments used, quality = 1.00: HG3 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.2 3.6=90, ~2872=10...(23) * HG2 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG2 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.0-4.2 3.6=90, ~2872=10...(23) HG3 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG3 LYS 26 + HE2 LYS 26 OK 63 67 100 94 2.2-4.2 3.8=73, 2.9/774=14...(28) HG2 LYS 26 + HE2 LYS 26 OK 63 67 100 94 2.3-4.1 3.8=73, 2.9/774=14...(28) HG3 LYS 26 + HE3 LYS 26 OK 60 64 100 94 2.1-4.2 3.8=73, 2.9/774=14...(28) HG2 LYS 26 + HE3 LYS 26 OK 60 64 100 94 2.1-4.2 3.8=73, 2.9/774=14...(28) HG3 LYS 80 - HE2 LYS 84 poor 17 85 20 - 3.4-15.0 HG3 LYS 80 - HE3 LYS 84 lone 0 84 25 1 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (1.43, 2.98, 41.80 ppm; 3.45 A): 8 out of 10 assignments used, quality = 1.00: * HG3 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.2 3.6=90, ~2872=10...(23) HG2 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG2 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.0-4.2 3.6=90, ~2872=10...(23) HG3 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG3 LYS 26 + HE2 LYS 26 OK 63 67 100 94 2.2-4.2 3.8=73, 2.9/774=14...(28) HG2 LYS 26 + HE2 LYS 26 OK 63 67 100 94 2.3-4.1 3.8=73, 2.9/774=14...(28) HG3 LYS 26 + HE3 LYS 26 OK 60 64 100 94 2.1-4.2 3.8=73, 2.9/774=14...(28) HG2 LYS 26 + HE3 LYS 26 OK 60 64 100 94 2.1-4.2 3.8=73, 2.9/774=14...(28) HG3 LYS 80 - HE2 LYS 84 poor 17 85 20 - 3.4-15.0 HG3 LYS 80 - HE3 LYS 84 lone 0 84 25 1 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2927 from cnoeabs.peaks (1.66, 2.98, 41.80 ppm; 3.04 A): 10 out of 18 assignments used, quality = 1.00: * HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 98 98 100 100 2.3-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 50 70 85 84 2.3-4.9 5.0=22, 1.8/774=10...(32) HB2 LYS 26 + HE3 LYS 26 OK 48 67 85 84 2.0-5.4 5.0=22, 1.8/774=10...(32) QB ALA 77 - HE3 LYS 84 far 0 100 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 98 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 8.5-14.5 HB2 LYS 51 - HE2 LYS 26 far 0 62 0 - 8.5-15.5 QB ALA 77 - HE2 LYS 26 far 0 99 0 - 9.7-15.9 HB2 LYS 51 - HE3 LYS 26 far 0 59 0 - 9.8-16.2 QB ALA 77 - HE3 LYS 26 far 0 98 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2928 from cnoeabs.peaks (1.66, 2.98, 41.80 ppm; 3.04 A): 10 out of 18 assignments used, quality = 1.00: * HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 97 97 100 100 2.3-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 48 67 85 84 2.3-4.9 5.0=22, 1.8/774=10...(32) HB2 LYS 26 + HE3 LYS 26 OK 46 64 85 84 2.0-5.4 5.0=22, 1.8/774=10...(32) QB ALA 77 - HE3 LYS 84 far 0 99 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 98 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 100 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 8.5-14.5 HB2 LYS 51 - HE2 LYS 26 far 0 64 0 - 8.5-15.5 QB ALA 77 - HE2 LYS 26 far 0 99 0 - 9.7-15.9 HB2 LYS 51 - HE3 LYS 26 far 0 61 0 - 9.8-16.2 QB ALA 77 - HE3 LYS 26 far 0 97 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (2.98, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 99 99 - 100 HE3 LYS 26 + HE3 LYS 26 OK 95 95 - 100 Peak 2930 from cnoeabs.peaks (2.97, 2.98, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 98 98 - 100 HE3 LYS 26 + HE3 LYS 26 OK 92 92 - 100 Reference assignment not found: HE3 LYS 84 - HE2 LYS 84 Peak 2934 from cnoeabs.peaks (1.77, 2.97, 41.80 ppm; 5.24 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.8 4.8=100 HB2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.9-5.4 4.8=100 HG2 ARG 25 - HE2 LYS 26 poor 16 62 25 - 4.2-9.7 HG2 ARG 25 - HE3 LYS 26 poor 15 58 25 - 4.8-9.8 HG3 ARG 25 - HE3 LYS 26 poor 13 66 40 49 5.5-9.6 7540/3.8=17, 6281/7.0=13...(8) HG3 ARG 25 - HE2 LYS 26 poor 12 70 35 50 5.2-9.7 7540/3.8=17, 6281/7.0=13...(8) HB3 GLU 49 - HE2 LYS 84 far 0 99 0 - 6.8-14.6 HB3 GLU 49 - HE3 LYS 84 far 0 99 0 - 8.2-13.8 QE MET 76 - HE3 LYS 84 far 0 95 0 - 8.3-15.5 QE MET 76 - HE2 LYS 84 far 0 94 0 - 8.4-16.0 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (1.43, 2.97, 41.80 ppm; 3.45 A): 8 out of 10 assignments used, quality = 1.00: * HG2 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.0-4.2 3.6=90, ~2872=10...(23) HG3 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG3 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.2 3.6=90, ~2872=10...(23) HG2 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG3 LYS 26 + HE2 LYS 26 OK 61 65 100 94 2.2-4.2 3.8=73, 2.9/774=13...(28) HG2 LYS 26 + HE2 LYS 26 OK 61 65 100 94 2.3-4.1 3.8=73, 2.9/774=13...(28) HG3 LYS 26 + HE3 LYS 26 OK 57 61 100 94 2.1-4.2 3.8=73, 2.9/774=13...(28) HG2 LYS 26 + HE3 LYS 26 OK 57 61 100 94 2.1-4.2 3.8=73, 2.9/774=13...(28) HG3 LYS 80 - HE2 LYS 84 poor 17 84 20 - 3.4-15.0 HG3 LYS 80 - HE3 LYS 84 lone 0 85 25 1 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (1.43, 2.97, 41.80 ppm; 3.45 A): 8 out of 10 assignments used, quality = 1.00: HG2 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.0-4.2 3.6=90, ~2872=10...(23) * HG3 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG3 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.2 3.6=90, ~2872=10...(23) HG2 LYS 84 + HE2 LYS 84 OK 98 100 100 98 2.1-4.1 3.6=90, ~2872=10...(23) HG3 LYS 26 + HE2 LYS 26 OK 61 65 100 94 2.2-4.2 3.8=73, 2.9/774=13...(28) HG2 LYS 26 + HE2 LYS 26 OK 61 65 100 94 2.3-4.1 3.8=73, 2.9/774=13...(28) HG3 LYS 26 + HE3 LYS 26 OK 57 61 100 94 2.1-4.2 3.8=73, 2.9/774=13...(28) HG2 LYS 26 + HE3 LYS 26 OK 57 61 100 94 2.1-4.2 3.8=73, 2.9/774=13...(28) HG3 LYS 80 - HE2 LYS 84 poor 17 84 20 - 3.4-15.0 HG3 LYS 80 - HE3 LYS 84 lone 0 85 25 1 2.9-15.1 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (1.66, 2.97, 41.80 ppm; 3.04 A): 10 out of 18 assignments used, quality = 1.00: * HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 98 98 100 100 2.3-3.0 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 95 95 100 100 2.4-3.0 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 95 95 100 100 2.3-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 48 68 85 84 2.3-4.9 5.0=22, 1.8/774=10...(32) HB2 LYS 26 + HE3 LYS 26 OK 45 63 85 84 2.0-5.4 5.0=22, 1.8/774=10...(32) QB ALA 77 - HE3 LYS 84 far 0 100 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 95 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 98 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 8.5-14.5 HB2 LYS 51 - HE2 LYS 26 far 0 60 0 - 8.5-15.5 QB ALA 77 - HE2 LYS 26 far 0 98 0 - 9.7-15.9 HB2 LYS 51 - HE3 LYS 26 far 0 56 0 - 9.8-16.2 QB ALA 77 - HE3 LYS 26 far 0 95 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (1.66, 2.97, 41.80 ppm; 3.04 A): 10 out of 18 assignments used, quality = 1.00: * HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 98 98 100 100 2.3-3.0 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 98 98 100 100 2.4-3.0 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 95 95 100 100 2.4-3.0 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 95 95 100 100 2.3-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 46 65 85 84 2.3-4.9 5.0=22, 1.8/774=10...(32) HB2 LYS 26 + HE3 LYS 26 OK 44 61 85 84 2.0-5.4 5.0=22, 1.8/774=10...(32) QB ALA 77 - HE3 LYS 84 far 0 100 0 - 7.2-14.0 HG12 ILE 22 - HE3 LYS 26 far 0 95 0 - 7.7-12.3 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.2 QB ALA 77 - HE2 LYS 84 far 0 99 0 - 8.5-14.5 HB2 LYS 51 - HE2 LYS 26 far 0 62 0 - 8.5-15.5 QB ALA 77 - HE2 LYS 26 far 0 98 0 - 9.7-15.9 HB2 LYS 51 - HE3 LYS 26 far 0 58 0 - 9.8-16.2 QB ALA 77 - HE3 LYS 26 far 0 95 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (2.98, 2.97, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 98 98 - 100 HE3 LYS 26 + HE3 LYS 26 OK 92 92 - 100 Reference assignment not found: HE2 LYS 84 - HE3 LYS 84 Peak 2941 from cnoeabs.peaks (2.97, 2.97, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 96 96 - 100 HE3 LYS 26 + HE3 LYS 26 OK 89 89 - 100 Peak 2943 from cnoeabs.peaks (8.45, 4.66, 54.13 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 85 + HA ASP 85 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2944 from cnoeabs.peaks (4.66, 4.66, 54.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 85 + HA ASP 85 OK 100 100 - 100 Peak 2945 from cnoeabs.peaks (2.61, 4.66, 54.13 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 85 + HA ASP 85 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (2.72, 4.66, 54.13 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 85 + HA ASP 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 MET 82 - HA ASP 85 far 0 100 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (8.45, 2.61, 41.00 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 85 + HB2 ASP 85 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (4.66, 2.61, 41.00 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 85 + HB2 ASP 85 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 46 - HB2 ASP 85 far 0 100 0 - 9.3-22.7 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (2.61, 2.61, 41.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 85 + HB2 ASP 85 OK 100 100 - 100 Peak 2951 from cnoeabs.peaks (2.72, 2.61, 41.00 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 85 + HB2 ASP 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 82 - HB2 ASP 85 far 0 100 0 - 7.2-15.4 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (7.86, 2.61, 41.00 ppm; 6.23 A): 1 out of 2 assignments used, quality = 1.00: * H SER 86 + HB2 ASP 85 OK 100 100 100 100 3.0-4.6 4.4=100 H GLU 49 - HB2 ASP 85 far 3 60 5 - 6.3-19.9 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (8.45, 2.72, 41.00 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 85 + HB3 ASP 85 OK 100 100 100 100 2.5-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2954 from cnoeabs.peaks (4.66, 2.72, 41.00 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 85 + HB3 ASP 85 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 46 - HB3 ASP 85 far 0 100 0 - 9.1-21.9 Violated in 0 structures by 0.00 A. Peak 2955 from cnoeabs.peaks (2.61, 2.72, 41.00 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 85 + HB3 ASP 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (2.72, 2.72, 41.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 85 + HB3 ASP 85 OK 100 100 - 100 Peak 2957 from cnoeabs.peaks (7.86, 2.72, 41.00 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * H SER 86 + HB3 ASP 85 OK 100 100 100 100 2.0-4.6 4.4=100 H GLU 49 - HB3 ASP 85 far 3 60 5 - 6.6-19.7 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (7.86, 4.21, 59.54 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H SER 86 + HA SER 86 OK 100 100 100 100 2.3-2.9 2.9=100 H GLU 49 - HA SER 86 far 0 60 0 - 8.6-20.2 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (4.21, 4.21, 59.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 86 + HA SER 86 OK 100 100 - 100 Peak 2960 from cnoeabs.peaks (3.82, 4.21, 59.54 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 86 + HA SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 86 + HA SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 52 - HA SER 86 far 0 93 0 - 6.5-22.4 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (3.82, 4.21, 59.54 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 86 + HA SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 86 + HA SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 52 - HA SER 86 far 0 92 0 - 6.5-22.4 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (7.86, 3.82, 64.72 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: * H SER 86 + HB2 SER 86 OK 100 100 100 100 2.2-3.8 4.0=100 H SER 86 + HB3 SER 86 OK 100 100 100 100 2.1-4.0 4.0=100 H GLU 49 - HB3 SER 86 far 0 60 0 - 6.6-21.2 H GLU 49 - HB2 SER 86 far 0 60 0 - 7.4-21.0 Violated in 0 structures by 0.00 A. Peak 2963 from cnoeabs.peaks (4.21, 3.82, 64.72 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 86 + HB2 SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 86 + HB3 SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 41 - HB2 SER 86 far 4 76 5 - 2.7-20.8 HA LEU 41 - HB3 SER 86 far 4 76 5 - 2.6-21.8 HA ALA 77 - HB3 SER 86 far 0 99 0 - 9.4-19.2 Violated in 0 structures by 0.00 A. Peak 2964 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 Peak 2965 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 Reference assignment not found: HB3 SER 86 - HB2 SER 86 Peak 2966 from cnoeabs.peaks (7.86, 3.82, 64.72 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: * H SER 86 + HB3 SER 86 OK 100 100 100 100 2.1-4.0 4.0=100 H SER 86 + HB2 SER 86 OK 100 100 100 100 2.2-3.8 4.0=100 H GLU 49 - HB3 SER 86 far 0 60 0 - 6.6-21.2 H GLU 49 - HB2 SER 86 far 0 60 0 - 7.4-21.0 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (4.21, 3.82, 64.72 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 86 + HB3 SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 86 + HB2 SER 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 41 - HB3 SER 86 far 4 76 5 - 2.6-21.8 HA LEU 41 - HB2 SER 86 far 4 76 5 - 2.7-20.8 HA ALA 77 - HB3 SER 86 far 0 99 0 - 9.4-19.2 Violated in 0 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 Reference assignment not found: HB2 SER 86 - HB3 SER 86 Peak 2969 from cnoeabs.peaks (3.82, 3.82, 64.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 86 + HB3 SER 86 OK 100 100 - 100 HB2 SER 86 + HB2 SER 86 OK 100 100 - 100 Peak 5501 from cnoeabs.peaks (4.64, 7.07, 119.53 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 3 + HD2 HIS 3 OK 100 100 100 100 2.1-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (3.18, 7.07, 119.53 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 3 + HD2 HIS 3 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (3.10, 7.07, 119.53 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 3 + HD2 HIS 3 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (7.07, 7.07, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 3 + HD2 HIS 3 OK 100 100 - 100 Peak 5536 from cnoeabs.peaks (3.31, 7.16, 120.71 ppm; 5.65 A): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 23 + HD2 HIS 23 OK 100 100 100 100 2.7-3.6 4.0=100 * HB2 HIS 23 + HD2 HIS 23 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 5537 from cnoeabs.peaks (3.31, 7.16, 120.71 ppm; 5.65 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 23 + HD2 HIS 23 OK 100 100 100 100 2.7-3.6 4.0=100 HB2 HIS 23 + HD2 HIS 23 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 5538 from cnoeabs.peaks (7.16, 7.16, 120.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 23 + HD2 HIS 23 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (4.14, 7.17, 132.78 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 60 + QD TYR 60 OK 100 100 100 100 2.9-3.3 3.7=100 HA ASP 73 + QD TYR 60 OK 87 87 100 100 3.4-4.5 8736=87, 8346/8349=58...(12) HA LEU 62 - QD TYR 60 far 0 100 0 - 6.9-7.9 HB THR 30 - QD TYR 60 far 0 87 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (3.01, 7.17, 132.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 60 + QD TYR 60 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (3.10, 7.17, 132.78 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + QD TYR 60 OK 100 100 100 100 2.4-2.5 2.5=100 HD2 ARG 63 + QD TYR 60 OK 94 95 100 100 3.8-5.3 8488=80, 1.8/8489=79...(9) Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (7.17, 7.17, 132.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 60 + QD TYR 60 OK 100 100 - 100 Peak 5546 from cnoeabs.peaks (6.60, 7.17, 132.78 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + QD TYR 60 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (7.17, 6.60, 118.86 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 60 + QE TYR 60 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 74 - QE TYR 60 far 0 76 0 - 5.9-6.9 HZ PHE 74 - QE TYR 60 far 0 78 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (6.60, 6.60, 118.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + QE TYR 60 OK 100 100 - 100 Peak 5549 from cnoeabs.peaks (5.08, 6.81, 119.75 ppm; 6.18 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 68 + HD2 HIS 68 OK 100 100 100 100 2.6-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (2.89, 6.81, 119.75 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: * HB2 HIS 68 + HD2 HIS 68 OK 100 100 100 100 2.8-4.0 3.9=100 HB3 HIS 68 + HD2 HIS 68 OK 100 100 100 100 2.7-3.9 3.9=100 HB3 ASP 73 - HD2 HIS 68 far 0 100 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (2.89, 6.81, 119.75 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: * HB3 HIS 68 + HD2 HIS 68 OK 100 100 100 100 2.7-3.9 3.9=100 HB2 HIS 68 + HD2 HIS 68 OK 100 100 100 100 2.8-4.0 3.9=100 HB3 ASP 73 - HD2 HIS 68 far 0 100 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 5552 from cnoeabs.peaks (6.81, 6.81, 119.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 68 + HD2 HIS 68 OK 100 100 - 100 Peak 5556 from cnoeabs.peaks (4.03, 7.15, 131.36 ppm; 6.50 A): 3 out of 6 assignments used, quality = 1.00: * HA PHE 74 + QD PHE 74 OK 100 100 100 100 2.2-3.0 3.7=100 HA ILE 33 + QD PHE 74 OK 99 100 100 99 5.7-6.9 1002/7706=54...(11) HA THR 30 + QD PHE 74 OK 21 100 35 60 7.5-8.7 8670/8663=24, ~7670=14...(7) HA ALA 79 - QD PHE 74 far 0 100 0 - 8.9-10.7 HA ALA 61 - QD PHE 74 far 0 92 0 - 9.0-9.9 HA2 GLY 32 - QD PHE 74 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (2.76, 7.15, 131.36 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 74 + QD PHE 74 OK 100 100 100 100 2.3-2.5 2.4=100 HB3 ASN 28 - QD PHE 74 far 0 97 0 - 8.7-9.9 HE3 LYS 21 - QD PHE 74 far 0 100 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (3.13, 7.15, 131.36 ppm; 5.59 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + QD PHE 74 OK 100 100 100 100 2.3-2.7 2.4=100 HB2 ASP 73 + QD PHE 74 OK 99 100 100 99 4.8-6.2 ~8948=81, 4.4/7027=80...(11) Violated in 0 structures by 0.00 A. Peak 5559 from cnoeabs.peaks (7.15, 7.15, 131.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 74 + QD PHE 74 OK 100 100 - 100 Peak 5560 from cnoeabs.peaks (7.24, 7.15, 131.36 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 74 + QD PHE 74 OK 100 100 100 100 2.2-2.2 2.2=100 H ILE 33 - QD PHE 74 far 0 78 0 - 7.2-8.0 HD22 ASN 28 - QD PHE 74 far 0 89 0 - 8.5-12.8 HE ARG 16 - QD PHE 74 far 0 96 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (7.15, 7.15, 131.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD PHE 74 + QD PHE 74 OK 100 100 - 100 Reference assignment not found: HZ PHE 74 - QD PHE 74 Peak 5562 from cnoeabs.peaks (7.15, 7.24, 131.30 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 74 + QE PHE 74 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 74 + QE PHE 74 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 23 - QE PHE 74 far 0 97 0 - 5.5-7.3 H ARG 25 - QE PHE 74 far 0 98 0 - 5.9-7.3 QD TYR 60 - QE PHE 74 far 0 76 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (7.24, 7.24, 131.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 74 + QE PHE 74 OK 100 100 - 100 Peak 5564 from cnoeabs.peaks (7.15, 7.24, 131.30 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * HZ PHE 74 + QE PHE 74 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 74 + QE PHE 74 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 23 - QE PHE 74 far 0 98 0 - 5.5-7.3 H ARG 25 - QE PHE 74 far 0 99 0 - 5.9-7.3 QD TYR 60 - QE PHE 74 far 0 78 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (7.15, 7.15, 128.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HZ PHE 74 + HZ PHE 74 OK 100 100 - 100 Reference assignment not found: QD PHE 74 - HZ PHE 74 Peak 5566 from cnoeabs.peaks (7.24, 7.15, 128.39 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 74 + HZ PHE 74 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 28 - HZ PHE 74 far 0 89 0 - 8.9-13.6 H ILE 33 - HZ PHE 74 far 0 78 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 5567 from cnoeabs.peaks (7.15, 7.15, 128.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 74 + HZ PHE 74 OK 100 100 - 100 Peak 7245 from cnoeabs.peaks (9.16, 3.71, 50.13 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.58: H GLY 47 + HD2 PRO 11 OK 58 100 60 97 2.6-15.4 6592/7247=80, ~8097=55...(8) Violated in 8 structures by 2.65 A. Peak 7246 from cnoeabs.peaks (4.66, 4.03, 50.13 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.37: HA SER 46 + HD3 PRO 11 OK 37 100 50 75 2.4-14.9 7247/1.8=74 HA HIS 3 - HD3 PRO 11 far 0 93 0 - 9.1-24.2 Violated in 16 structures by 3.34 A. Peak 7247 from cnoeabs.peaks (4.66, 3.71, 50.13 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.40: HA SER 46 + HD2 PRO 11 OK 40 100 45 89 2.8-16.2 7246/1.8=81, 6592/7245=43 Violated in 14 structures by 3.56 A. Peak 7249 from cnoeabs.peaks (8.71, 2.25, 31.60 ppm; 5.28 A): 3 out of 5 assignments used, quality = 0.95: H ARG 16 + HB2 PRO 11 OK 78 83 95 99 3.0-7.3 3.6/8703=88, 7290/1.8=77...(10) H MET 76 + HB VAL 78 OK 55 58 100 95 5.1-5.6 3.6/2489=73, 7089/4.0=70...(9) H MET 76 + HG2 GLN 71 OK 54 90 85 71 5.5-7.6 7061/8784=41, 5.0/45=15...(9) H GLY 32 - HG2 GLN 71 far 0 83 0 - 8.6-11.0 H LYS 21 - HB2 PRO 11 far 0 85 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 7250 from cnoeabs.peaks (8.70, 1.89, 31.60 ppm; 5.39 A): 0 out of 1 assignment used, quality = 0.00: H LYS 21 - HB3 PRO 11 far 0 99 0 - 9.5-14.3 Violated in 20 structures by 5.99 A. Peak 7252 from cnoeabs.peaks (1.98, 4.58, 51.74 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.91: HB2 GLU 13 + HA ASN 12 OK 78 100 85 91 4.7-6.6 4.0/79=70, 1.8/2759=31...(9) HG2 GLU 13 + HA ASN 12 OK 47 95 60 83 4.2-7.2 120/79=59, 3.0/2759=26...(7) HB3 GLU 14 + HA ASN 12 OK 25 71 50 72 5.4-7.2 4.7/80=41, 7255/4.4=20...(7) HG12 ILE 19 - HA ASN 12 far 0 100 0 - 6.7-11.3 HB2 GLU 14 - HA ASN 12 far 0 97 0 - 6.8-8.2 HB ILE 19 - HA ASN 12 far 0 100 0 - 8.7-11.8 Violated in 10 structures by 0.07 A. Peak 7253 from cnoeabs.peaks (1.98, 3.36, 37.54 ppm; 6.32 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLU 13 + HB2 ASN 12 OK 100 100 100 100 3.8-7.0 4.0/6040=95, 7252/3.0=48...(9) HG2 GLU 13 + HB2 ASN 12 OK 95 97 100 98 2.8-7.7 120/6040=87, ~7252=32...(8) HB3 GLU 14 + HB2 ASN 12 OK 53 65 100 81 2.9-7.3 4.0/8960=36, 7255/3.5=36...(6) HB2 GLU 14 + HB2 ASN 12 OK 50 96 80 66 4.5-8.9 4.0/8960=36, 4.7/8960=25...(5) HG12 ILE 19 - HB2 ASN 12 far 0 100 0 - 8.1-11.6 HB ILE 19 - HB2 ASN 12 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 7254 from cnoeabs.peaks (1.97, 3.01, 37.54 ppm; 5.63 A): 3 out of 7 assignments used, quality = 0.99: HB2 GLU 13 + HB3 ASN 12 OK 88 97 95 96 3.5-7.1 4.0/95=82, 7252/3.0=38...(8) HG2 GLU 13 + HB3 ASN 12 OK 84 100 90 93 2.9-8.0 120/95=75, ~7252=26...(7) HB VAL 69 + HB2 ASN 28 OK 54 57 95 99 5.1-7.5 4.0/8628=77, 2.1/7587=58...(8) HB2 GLU 14 - HB3 ASN 12 poor 19 76 75 33 5.5-8.6 ~7252=11, 7253/1.8=10...(4) HG3 PRO 11 - HB3 ASN 12 poor 14 83 40 44 6.3-8.0 6015/4.0=42 HG12 ILE 19 - HB3 ASN 12 far 0 93 0 - 8.0-12.0 HB ILE 19 - HB3 ASN 12 far 0 95 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 7260 from cnoeabs.peaks (1.44, 2.07, 36.81 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.62: QB ALA 39 + HG3 GLU 13 OK 62 100 65 95 2.3-7.6 7261/1.8=75, 7928/4.1=48...(6) HB3 ARG 16 - HG3 GLU 13 far 5 97 5 - 5.9-8.5 QB ALA 45 - HG3 GLU 13 far 0 85 0 - 7.5-11.5 Violated in 16 structures by 1.26 A. Peak 7261 from cnoeabs.peaks (1.44, 1.97, 36.81 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.58: QB ALA 39 + HG2 GLU 13 OK 58 100 60 97 2.9-8.2 7260/1.8=82, 7928/4.1=51...(9) HB3 ARG 16 - HG2 GLU 13 far 5 97 5 - 5.6-8.4 QB ALA 45 - HG2 GLU 13 far 0 85 0 - 6.2-11.3 Violated in 15 structures by 1.09 A. Peak 7262 from cnoeabs.peaks (1.44, 1.98, 29.91 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.86: QB ALA 39 + HB2 GLU 13 OK 80 100 80 100 3.3-8.0 7260/3.0=85, 7261/3.0=83...(11) HB3 ARG 16 + HB2 GLU 13 OK 32 93 35 98 6.3-7.9 205/3.0=61, ~104=61...(7) QB ALA 45 - HB2 GLU 13 far 0 76 0 - 7.6-10.5 Violated in 9 structures by 0.36 A. Peak 7263 from cnoeabs.peaks (1.45, 2.09, 29.91 ppm; 4.80 A): 3 out of 9 assignments used, quality = 0.97: QB ALA 45 + HB2 MET 82 OK 77 86 100 91 4.5-6.2 8914/2764=74...(7) QB ALA 79 + HB2 MET 82 OK 71 73 100 98 4.5-6.2 2.1/2616=82, ~2766=47...(10) QB ALA 39 + HB3 GLU 13 OK 54 99 55 99 2.9-8.2 7260/3.0=71, 7261/3.0=68...(5) HG2 LYS 84 - HB2 MET 82 lone 7 90 45 16 2.7-9.3 8935/7173=12, ~2212=2 HG3 LYS 84 - HB2 MET 82 lone 6 90 45 15 2.7-9.5 8935/7173=12, ~2212=2 HB3 ARG 16 - HB3 GLU 13 far 0 99 0 - 6.7-7.8 QB ALA 45 - HB3 GLU 13 far 0 89 0 - 7.4-11.0 HG3 LYS 80 - HB2 MET 82 far 0 98 0 - 7.6-10.2 QB ALA 39 - HB2 MET 82 far 0 98 0 - 9.3-10.9 Violated in 2 structures by 0.00 A. Peak 7264 from cnoeabs.peaks (3.89, 2.07, 36.81 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.99: HA GLU 14 + HG3 GLU 13 OK 99 100 100 99 3.4-6.6 3.0/133=68, 7266/3.0=50...(12) HA GLU 40 + HG3 GLU 13 OK 48 87 70 79 4.0-8.7 4.5/7260=59, 7265/1.8=24...(4) Violated in 1 structures by 0.00 A. Peak 7265 from cnoeabs.peaks (3.88, 1.97, 36.81 ppm; 5.97 A): 2 out of 2 assignments used, quality = 0.98: HA GLU 14 + HG2 GLU 13 OK 92 92 100 100 3.5-6.6 3.0/126=74, ~133=67...(16) HA GLU 40 + HG2 GLU 13 OK 71 99 80 89 3.1-9.3 4.5/7261=74, 7264/1.8=29...(4) Violated in 0 structures by 0.00 A. Peak 7266 from cnoeabs.peaks (3.89, 1.98, 29.91 ppm; 5.09 A): 2 out of 5 assignments used, quality = 0.99: HA GLU 14 + HB2 GLU 13 OK 98 99 100 99 4.0-5.0 7264/3.0=45, 7267/3.0=40...(19) HA GLU 40 + HB2 GLU 13 OK 35 92 55 69 3.8-9.1 4.5/7262=34, 7265/3.0=22...(4) HA GLU 56 - HB3 ARG 63 far 0 99 0 - 8.8-10.9 HA VAL 67 - HB3 ARG 63 far 0 98 0 - 9.3-11.5 HA GLU 56 - HB2 ARG 63 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7267 from cnoeabs.peaks (3.89, 3.56, 61.09 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 14 + HA GLU 13 OK 100 100 100 100 4.7-4.8 6085/6083=61...(15) HA GLU 40 + HA GLU 13 OK 52 78 80 83 4.4-7.9 4.5/7928=60, 7264/4.1=20...(5) HB2 SER 46 - HA GLU 13 far 0 95 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 7269 from cnoeabs.peaks (4.27, 2.00, 28.76 ppm; 4.93 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 15 + HB3 GLU 14 OK 99 100 100 99 4.1-5.6 3.0/6074=49, 7280=36...(17) HA ALA 15 + HB2 GLU 14 OK 90 91 100 99 4.4-5.6 3.0/6074=45, ~6074=35...(18) HA ALA 15 + HG12 ILE 19 OK 68 72 100 95 4.3-6.0 ~7277=56, 6137/4.8=47...(10) Violated in 0 structures by 0.00 A. Peak 7270 from cnoeabs.peaks (8.55, 1.51, 18.34 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ASN 12 + QB ALA 15 OK 100 100 100 100 1.9-3.8 7251=100, 3.0/81=55...(9) Violated in 0 structures by 0.00 A. Peak 7271 from cnoeabs.peaks (3.94, 1.51, 18.34 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 16 + QB ALA 15 OK 99 99 100 100 3.6-3.8 4.9=100 HA LEU 17 + QB ALA 15 OK 71 97 75 99 6.4-6.7 3.0/7281=74, ~6101=48...(9) Violated in 0 structures by 0.00 A. Peak 7272 from cnoeabs.peaks (2.82, 1.51, 18.34 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 18 + QB ALA 15 OK 100 100 100 100 3.9-5.1 178/2.1=95, ~312=69...(10) Violated in 7 structures by 0.07 A. Peak 7273 from cnoeabs.peaks (2.63, 1.51, 18.34 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.87: HB2 ASP 18 + QB ALA 15 OK 87 87 100 100 4.1-6.1 1.8/7272=94, 312/2.1=86...(8) Violated in 1 structures by 0.03 A. Peak 7274 from cnoeabs.peaks (2.25, 1.51, 18.34 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 11 + QB ALA 15 OK 99 99 100 100 1.9-3.7 8703=99, 1.8/8565=71...(5) HB3 MET 42 - QB ALA 15 far 0 83 0 - 8.7-11.6 Violated in 3 structures by 0.00 A. Peak 7275 from cnoeabs.peaks (1.99, 1.51, 18.34 ppm; 4.04 A): 3 out of 9 assignments used, quality = 1.00: HB2 GLU 14 + QB ALA 15 OK 95 100 100 95 4.6-5.5 4.7/6078=51, ~6074=24...(17) HG12 ILE 19 + QB ALA 15 OK 85 100 100 85 3.8-5.4 2.1/7277=56, 351/7370=19...(9) HB3 GLU 14 + QB ALA 15 OK 79 83 100 95 3.8-5.4 4.7/6078=51, ~6073=24...(16) HB ILE 19 - QB ALA 15 far 5 100 5 - 5.4-7.0 HG2 GLU 13 - QB ALA 15 far 4 87 5 - 5.5-7.4 HB2 GLU 13 - QB ALA 15 far 0 99 0 - 5.6-6.8 HB3 HIS 4 - QB ALA 15 far 0 97 0 - 8.2-22.3 HB2 LYS 21 - QB ALA 15 far 0 100 0 - 8.2-9.4 HB2 LEU 20 - QB ALA 15 far 0 97 0 - 8.3-10.3 Violated in 3 structures by 0.01 A. Peak 7276 from cnoeabs.peaks (1.89, 1.51, 18.34 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 11 + QB ALA 15 OK 100 100 100 100 2.0-4.1 8565=99, 1.8/8703=78...(7) QE MET 42 - QB ALA 15 far 0 81 0 - 7.0-9.0 HB2 HIS 4 - QB ALA 15 far 0 89 0 - 7.6-21.9 Violated in 2 structures by 0.04 A. Peak 7277 from cnoeabs.peaks (0.89, 1.51, 18.34 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.90: QD1 ILE 19 + QB ALA 15 OK 90 100 100 90 3.2-4.5 8719/4.9=53, 2.1/7275=29...(12) Violated in 0 structures by 0.00 A. Peak 7279 from cnoeabs.peaks (1.75, 1.51, 18.34 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: HB ILE 22 - QB ALA 15 far 0 83 0 - 7.8-9.5 Violated in 20 structures by 4.02 A. Peak 7280 from cnoeabs.peaks (2.00, 4.26, 54.45 ppm; 4.68 A): 3 out of 8 assignments used, quality = 1.00: HB3 GLU 14 + HA ALA 15 OK 99 100 100 99 4.1-5.6 6074/3.0=46, 7269=33...(17) HB2 GLU 14 + HA ALA 15 OK 96 97 100 99 4.4-5.6 6073/3.0=45, ~6074=32...(18) HG12 ILE 19 + HA ALA 15 OK 80 85 100 94 4.3-6.0 ~7277=51, 351/6137=46...(10) HB ILE 19 - HA ALA 15 far 0 83 0 - 6.3-7.7 HB2 GLU 13 - HA ALA 15 far 0 78 0 - 7.3-8.2 HB2 LYS 21 - HA ALA 15 far 0 83 0 - 7.9-9.1 HB2 LEU 20 - HA ALA 15 far 0 100 0 - 8.4-10.9 HB3 HIS 4 - HA ALA 15 far 0 71 0 - 8.9-27.9 Violated in 0 structures by 0.00 A. Peak 7281 from cnoeabs.peaks (8.02, 1.51, 18.34 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.61: H LEU 17 + QB ALA 15 OK 61 63 100 97 4.3-4.5 4.6/6088=61...(12) H GLY 44 - QB ALA 15 far 0 73 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 7288 from cnoeabs.peaks (1.92, 2.96, 44.65 ppm; 5.29 A): 2 out of 6 assignments used, quality = 0.88: QE MET 42 + HD2 ARG 16 OK 84 93 90 99 3.2-7.8 8157/8155=80...(15) HG3 PRO 11 + HD2 ARG 16 OK 26 71 50 74 2.9-12.2 ~8566=27, 7291/3.5=16...(12) HB2 PRO 43 - HD2 ARG 16 far 9 95 10 - 6.2-10.2 QE MET 82 - HD2 ARG 16 far 0 100 0 - 6.9-10.2 HB3 ARG 36 - HD2 ARG 16 far 0 100 0 - 9.1-13.4 HB VAL 81 - HD2 ARG 16 far 0 97 0 - 9.6-14.0 Violated in 5 structures by 0.07 A. Peak 7291 from cnoeabs.peaks (1.92, 2.22, 30.46 ppm; 4.50 A): 4 out of 11 assignments used, quality = 0.84: QE MET 42 + HB VAL 50 OK 56 57 100 100 3.7-4.6 8157/2.1=94, 8163/2.1=71...(13) HB3 PRO 11 + HB2 ARG 16 OK 32 60 65 83 2.0-8.7 7290/4.1=42, 8566/3.0=19...(15) HG3 PRO 11 + HB2 ARG 16 OK 29 63 65 72 2.1-10.4 ~8566=20, 1.8/58=13...(14) QE MET 42 + HB2 ARG 16 OK 24 97 30 83 4.6-7.5 7288/3.5=35...(14) HG3 PRO 11 - HB VAL 50 far 5 32 15 - 5.1-16.0 HB3 PRO 11 - HB VAL 50 far 2 30 5 - 5.8-15.1 QE MET 82 - HB VAL 50 far 0 62 0 - 8.0-10.3 HB VAL 81 - HB VAL 50 far 0 54 0 - 8.2-9.1 QE MET 82 - HB2 ARG 16 far 0 100 0 - 8.5-11.9 HB2 PRO 43 - HB2 ARG 16 far 0 97 0 - 8.9-11.7 HB3 ARG 36 - HB2 ARG 16 far 0 100 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 7293 from cnoeabs.peaks (2.34, 1.13, 28.98 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 71 + HG12 ILE 33 OK 78 78 100 100 2.2-4.9 7729/2.1=89, 7727/1.8=78...(22) Violated in 0 structures by 0.00 A. Peak 7296 from cnoeabs.peaks (1.66, 2.14, 28.98 ppm; 4.87 A): 0 out of 6 assignments used, quality = 0.00: HB2 LYS 37 - HB3 GLU 75 poor 12 61 20 - 5.5-10.1 QB ALA 77 - HB3 GLU 75 poor 12 61 20 - 6.0-6.7 HB3 LYS 37 - HB3 GLU 75 lone 3 63 50 10 4.9-9.3 8987/1328=4, 1212/1312=1...(4) HB2 LYS 51 - HG2 ARG 16 far 0 68 0 - 9.7-14.0 QB ALA 77 - HG2 ARG 16 far 0 99 0 - 9.9-12.9 HG12 ILE 22 - HG2 ARG 16 far 0 100 0 - 9.9-12.4 Violated in 19 structures by 0.52 A. Peak 7297 from cnoeabs.peaks (1.09, 3.67, 44.65 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.73: QG2 VAL 50 + HD3 ARG 16 OK 73 78 95 98 3.0-6.3 7303/1.8=87, 8160/3.5=25...(17) HG13 ILE 19 - HD3 ARG 16 far 5 90 5 - 4.8-9.8 QG1 VAL 53 - HD3 ARG 16 far 0 100 0 - 7.1-9.8 HB2 LEU 35 - HD3 ARG 16 far 0 63 0 - 8.5-12.5 Violated in 4 structures by 0.18 A. Peak 7299 from cnoeabs.peaks (1.02, 1.45, 30.46 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.94: QG2 ILE 19 + HB3 ARG 16 OK 80 81 100 99 4.9-5.9 ~8719=45, ~7394=33...(24) QG1 VAL 50 + HB3 ARG 16 OK 68 68 100 99 3.2-4.9 ~8155=50, ~7303=49...(24) Violated in 0 structures by 0.00 A. Peak 7300 from cnoeabs.peaks (0.73, 1.45, 30.46 ppm; 5.66 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 20 + HB3 ARG 16 OK 87 93 100 93 3.9-6.7 6115/4.3=31, 7422/1.8=28...(15) QD1 LEU 17 + HB3 ARG 16 OK 75 100 100 75 6.3-6.8 6115/4.3=49, 3.9/207=37...(6) HG3 LYS 51 - HB3 ARG 16 far 3 60 5 - 7.0-12.5 QD1 ILE 22 - HB3 ARG 16 far 0 73 0 - 7.3-8.2 Violated in 3 structures by 0.02 A. Peak 7302 from cnoeabs.peaks (1.72, 3.67, 44.65 ppm; 5.84 A): 1 out of 3 assignments used, quality = 0.81: HB2 MET 42 + HD3 ARG 16 OK 81 96 85 100 2.6-7.7 8036/1.8=93, ~8040=78...(15) HB3 LEU 41 - HD3 ARG 16 far 0 89 0 - 7.6-11.9 HB ILE 22 - HD3 ARG 16 far 0 100 0 - 9.4-13.5 Violated in 6 structures by 0.45 A. Peak 7303 from cnoeabs.peaks (1.09, 2.96, 44.65 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.74: QG2 VAL 50 + HD2 ARG 16 OK 74 78 95 99 2.5-6.4 8155=78, 7297/1.8=69...(17) HG13 ILE 19 - HD2 ARG 16 far 0 90 0 - 6.0-9.8 QG1 VAL 53 - HD2 ARG 16 far 0 100 0 - 7.0-10.5 HB2 LEU 35 - HD2 ARG 16 far 0 63 0 - 8.4-12.8 Violated in 14 structures by 0.51 A. Peak 7313 from cnoeabs.peaks (7.23, 2.96, 44.65 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: * HE ARG 16 + HD2 ARG 16 OK 99 99 100 100 2.3-2.9 2.9=100 QE PHE 74 - HD2 ARG 16 far 0 99 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 7314 from cnoeabs.peaks (7.23, 3.67, 44.65 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HE ARG 16 + HD3 ARG 16 OK 100 100 100 100 2.3-2.9 2.9=100 QE PHE 74 - HD3 ARG 16 far 0 97 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 7315 from cnoeabs.peaks (7.23, 1.45, 30.46 ppm; 6.04 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 16 + HB3 ARG 16 OK 99 99 100 100 2.0-4.6 4.8=100 QE PHE 74 - HB3 ARG 16 far 0 99 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 7316 from cnoeabs.peaks (8.20, 3.93, 60.30 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.99: H LEU 20 + HA ARG 16 OK 99 99 100 100 4.5-5.5 6151/193=75, 374/8719=54...(15) HE22 GLN 71 + HA GLU 72 OK 44 49 95 94 5.0-7.1 ~2387=39, ~6992=38...(9) H GLY 52 - HA ARG 16 far 0 98 0 - 9.4-11.8 H THR 30 - HA GLU 72 far 0 59 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 7318 from cnoeabs.peaks (2.00, 1.17, 40.84 ppm; 5.21 A): 4 out of 7 assignments used, quality = 1.00: HB2 GLU 14 + HB2 LEU 17 OK 93 93 100 100 5.1-6.3 3.0/142=87, ~143=72...(12) HB2 LEU 20 + HB2 LEU 17 OK 78 98 80 100 5.2-7.3 386/3.0=83, ~395=50...(22) HB3 GLU 14 + HB2 LEU 17 OK 75 100 75 100 5.7-6.9 3.0/142=87, ~143=72...(12) HB2 GLU 13 + HB2 LEU 17 OK 29 68 65 66 4.4-8.4 7266/142=30...(6) HB ILE 19 - HB2 LEU 17 far 11 73 15 - 6.7-7.2 HG12 ILE 19 - HB2 LEU 17 far 0 76 0 - 6.7-7.8 HB2 LYS 21 - HB2 LEU 17 far 0 73 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 7320 from cnoeabs.peaks (1.06, 0.74, 23.19 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 35 + QD1 LEU 17 OK 99 100 100 100 1.9-3.3 7779=55, 1.8/7321=41...(23) QG2 VAL 50 - QD1 LEU 17 far 0 100 0 - 5.2-6.6 QG1 VAL 53 - QD1 LEU 17 far 0 60 0 - 6.2-7.2 QD2 LEU 29 - QD1 LEU 17 far 0 71 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 7321 from cnoeabs.peaks (1.59, 0.74, 23.19 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 35 + QD1 LEU 17 OK 99 100 100 99 1.9-3.3 1.8/7320=61, 7780=36...(27) HG3 LYS 21 + QD1 LEU 17 OK 92 99 100 93 2.4-4.0 3.6/7331=29, 3.6/7340=22...(22) HD2 LYS 37 - QD1 LEU 17 far 0 100 0 - 6.5-7.9 HD3 LYS 37 - QD1 LEU 17 far 0 71 0 - 6.6-8.4 HB3 LEU 29 - QD1 LEU 17 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 7322 from cnoeabs.peaks (1.82, 0.74, 23.19 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.99: HB2 ARG 36 + QD1 LEU 17 OK 99 99 100 100 3.2-4.0 7325/2.1=74...(18) HG2 ARG 25 - QD1 LEU 17 far 0 71 0 - 8.0-12.0 HG3 ARG 25 - QD1 LEU 17 far 0 63 0 - 8.3-12.3 HG LEU 29 - QD1 LEU 17 far 0 81 0 - 8.7-10.3 HB2 LEU 29 - QD1 LEU 17 far 0 76 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7323 from cnoeabs.peaks (1.98, 0.74, 23.19 ppm; 3.90 A): 2 out of 11 assignments used, quality = 0.95: HB2 LEU 20 + QD1 LEU 17 OK 82 83 100 99 2.7-4.6 386/289=42, 393=35...(27) HB2 LYS 21 + QD1 LEU 17 OK 73 100 75 98 4.3-6.0 443/7349=37, 2.9/7321=36...(20) HG2 GLU 13 - QD1 LEU 17 far 15 99 15 - 4.3-9.8 HB2 GLU 13 - QD1 LEU 17 far 10 100 10 - 5.0-9.4 HB ILE 19 - QD1 LEU 17 far 0 100 0 - 5.4-6.6 HB2 GLU 14 - QD1 LEU 17 far 0 92 0 - 6.0-6.7 HG12 ILE 19 - QD1 LEU 17 far 0 99 0 - 6.1-7.6 HB3 GLU 14 - QD1 LEU 17 far 0 57 0 - 6.1-7.7 HG3 PRO 11 - QD1 LEU 17 far 0 63 0 - 8.2-13.2 HG2 GLU 75 - QD1 LEU 17 far 0 96 0 - 8.7-11.6 HB2 GLU 75 - QD1 LEU 17 far 0 100 0 - 8.8-10.4 Violated in 3 structures by 0.03 A. Peak 7324 from cnoeabs.peaks (1.96, 0.85, 25.87 ppm; 4.52 A): 2 out of 7 assignments used, quality = 0.54: HB2 LYS 21 + QD2 LEU 17 OK 43 73 60 97 5.1-6.6 4.8/7472=48, 2.9/7326=37...(13) HB2 GLU 13 + QD2 LEU 17 OK 20 78 50 52 4.6-8.0 7266/7962=25...(5) HG2 GLU 13 - QD2 LEU 17 poor 14 97 25 57 4.3-8.9 7261/7942=38...(6) HG3 PRO 11 - QD2 LEU 17 far 0 98 0 - 6.9-12.4 HG12 ILE 19 - QD2 LEU 17 far 0 71 0 - 7.2-7.9 HB ILE 19 - QD2 LEU 17 far 0 73 0 - 7.2-7.7 HB3 HIS 4 - QD2 LEU 17 far 0 85 0 - 7.8-25.6 Violated in 19 structures by 0.71 A. Peak 7325 from cnoeabs.peaks (1.83, 0.85, 25.87 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 36 + QD2 LEU 17 OK 100 100 100 100 2.2-4.1 7817=82, 7322/2.1=70...(19) HG2 ARG 25 - QD2 LEU 17 far 0 60 0 - 8.6-13.2 HB2 LEU 29 - QD2 LEU 17 far 0 85 0 - 9.8-12.3 HG LEU 29 - QD2 LEU 17 far 0 89 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 7326 from cnoeabs.peaks (1.60, 0.85, 25.87 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 21 + QD2 LEU 17 OK 98 100 100 98 3.8-5.5 3.6/7472=52, 7321/2.1=41...(18) HB3 LEU 35 + QD2 LEU 17 OK 92 92 100 100 3.5-5.5 1.8/7327=71, ~7320=59...(24) HG LEU 20 - QD2 LEU 17 far 0 73 0 - 6.5-7.8 HG12 ILE 38 - QD2 LEU 17 far 0 78 0 - 6.5-7.6 HD3 LYS 37 - QD2 LEU 17 far 0 93 0 - 7.7-10.0 HD2 LYS 37 - QD2 LEU 17 far 0 98 0 - 7.7-9.1 HB3 LEU 29 - QD2 LEU 17 far 0 100 0 - 9.1-11.7 Violated in 11 structures by 0.17 A. Peak 7327 from cnoeabs.peaks (1.04, 0.85, 25.87 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.81: HB2 LEU 35 + QD2 LEU 17 OK 81 81 100 100 3.4-5.1 7320/2.1=51, 4.6/7812=42...(22) QG2 VAL 50 - QD2 LEU 17 far 0 65 0 - 6.8-8.0 QD2 LEU 29 - QD2 LEU 17 far 0 100 0 - 7.2-9.4 Violated in 9 structures by 0.20 A. Peak 7328 from cnoeabs.peaks (0.58, 0.74, 23.19 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 35 + QD1 LEU 17 OK 95 95 100 100 2.6-4.2 7784/2.1=74, 3.1/7320=69...(35) QD1 ILE 38 - QD1 LEU 17 far 15 98 15 - 5.5-6.1 Violated in 1 structures by 0.01 A. Peak 7329 from cnoeabs.peaks (0.06, 0.74, 23.19 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 35 + QD1 LEU 17 OK 97 97 100 100 2.9-4.8 2.1/7328=84, 3.1/7320=80...(29) Violated in 3 structures by 0.03 A. Peak 7330 from cnoeabs.peaks (2.76, 1.49, 26.60 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 21 + HG LEU 17 OK 100 100 100 100 2.0-3.1 7475=100, 7472/2.1=76...(12) Violated in 0 structures by 0.00 A. Peak 7331 from cnoeabs.peaks (2.74, 0.74, 23.19 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.92: HE3 LYS 21 + QD1 LEU 17 OK 92 92 100 100 2.0-3.9 7473=72, 7475/2.1=69...(19) HB2 PHE 74 - QD1 LEU 17 far 0 92 0 - 7.3-8.4 HG3 MET 82 - QD1 LEU 17 far 0 60 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7332 from cnoeabs.peaks (2.29, 0.85, 25.87 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.92: HG3 GLU 14 + QD2 LEU 17 OK 73 87 100 84 4.5-6.5 4.0/7962=72, 5.0/303=14...(5) HG2 GLU 14 + QD2 LEU 17 OK 69 87 95 84 3.9-6.9 4.0/7962=72, 5.0/303=14...(5) HG2 MET 42 - QD2 LEU 17 far 0 100 0 - 7.8-12.0 HB3 MET 42 - QD2 LEU 17 far 0 89 0 - 8.0-11.5 Violated in 5 structures by 0.10 A. Peak 7333 from cnoeabs.peaks (2.75, 0.85, 25.87 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE3 LYS 21 + QD2 LEU 17 OK 99 99 100 100 1.9-3.3 7472=99, 7475/2.1=82...(14) HB2 PHE 74 - QD2 LEU 17 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 7334 from cnoeabs.peaks (0.59, 3.95, 57.76 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 35 + HA LEU 17 OK 100 100 100 100 4.5-6.6 7328/289=84, 7784/3.9=81...(14) QD1 ILE 38 + HA LYS 37 OK 68 68 100 100 4.9-5.6 6499/3.6=77, 1327/4.9=66...(18) QD1 LEU 35 - HA LYS 37 far 0 82 0 - 7.3-8.6 QD1 ILE 38 - HA LEU 17 far 0 89 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 7335 from cnoeabs.peaks (2.00, 2.17, 40.84 ppm; 5.11 A): 5 out of 7 assignments used, quality = 1.00: HB3 GLU 14 + HB3 LEU 17 OK 100 100 100 100 4.7-5.7 3.0/143=94, ~142=62...(13) HB2 GLU 14 + HB3 LEU 17 OK 97 97 100 100 4.2-5.0 3.0/143=94, ~142=62...(13) HB2 LEU 20 + HB3 LEU 17 OK 40 100 40 100 5.5-7.9 386/3.0=82, ~395=49...(23) HB2 GLU 13 + HB3 LEU 17 OK 32 78 55 74 5.0-7.9 7266/143=37...(7) HG12 ILE 19 + HB3 LEU 17 OK 31 85 50 73 6.1-7.1 ~260=23, 144/6127=21...(8) HB2 LYS 21 - HB3 LEU 17 poor 17 83 20 - 6.5-7.9 HB ILE 19 - HB3 LEU 17 far 4 83 5 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 7336 from cnoeabs.peaks (3.75, 3.95, 57.76 ppm; 5.17 A): 5 out of 6 assignments used, quality = 1.00: HA ARG 36 + HA LEU 17 OK 98 99 100 99 4.2-5.5 7815/3.9=77, 7816/289=69...(10) HA ILE 19 + HA LEU 17 OK 89 90 100 98 6.3-6.6 3.6/259=75, 3.0/6140=46...(11) HA LEU 35 + HA LYS 37 OK 83 84 100 99 6.1-6.4 1073/3.6=79, 7810/3.0=69...(10) HA ARG 36 + HA LYS 37 OK 80 80 100 100 4.7-4.7 6519/6520=62, ~6461=54...(13) HA LEU 35 + HA LEU 17 OK 64 100 70 91 5.9-7.5 7338/289=47, 3.8/7334=34...(9) HA GLU 75 - HA LYS 37 far 0 48 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 7337 from cnoeabs.peaks (3.74, 1.17, 40.84 ppm; 5.86 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 36 + HB2 LEU 17 OK 100 100 100 100 2.7-4.4 7815/3.1=97...(17) HA LEU 35 + HB2 LEU 17 OK 77 97 80 100 6.3-8.0 ~7320=65, ~7327=57...(16) HA ILE 19 - HB2 LEU 17 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 7338 from cnoeabs.peaks (3.75, 0.74, 23.19 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 35 + QD1 LEU 17 OK 99 100 100 99 3.5-4.4 3.0/7320=51, 3.6/7813=39...(22) HA ARG 36 + QD1 LEU 17 OK 98 99 100 100 1.9-2.5 7816=74, 7815/2.1=53...(27) HA ILE 19 - QD1 LEU 17 far 0 90 0 - 6.2-7.7 HA GLU 75 - QD1 LEU 17 far 0 65 0 - 7.8-9.0 HA3 GLY 32 - QD1 LEU 17 far 0 65 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 7339 from cnoeabs.peaks (3.74, 0.85, 25.87 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 36 + QD2 LEU 17 OK 100 100 100 100 1.9-3.2 7815=100, 7816/2.1=68...(24) HA LEU 35 + QD2 LEU 17 OK 53 97 55 100 5.4-6.3 3.0/7327=59, 3.6/7812=51...(17) HA ILE 19 - QD2 LEU 17 far 0 100 0 - 7.6-8.2 HD2 PRO 11 - QD2 LEU 17 far 0 65 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 7340 from cnoeabs.peaks (2.90, 0.74, 23.19 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.95: HE2 LYS 21 + QD1 LEU 17 OK 95 95 100 100 2.0-4.7 1.8/7331=95, 7470=72...(20) HB2 CYS 54 - QD1 LEU 17 far 0 97 0 - 6.9-10.0 HE3 LYS 37 - QD1 LEU 17 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7341 from cnoeabs.peaks (2.90, 0.85, 25.87 ppm; 5.86 A): 1 out of 3 assignments used, quality = 0.97: HE2 LYS 21 + QD2 LEU 17 OK 97 97 100 100 2.1-4.3 1.8/7472=100...(15) HE3 LYS 37 - QD2 LEU 17 far 0 100 0 - 9.0-10.5 HB2 CYS 54 - QD2 LEU 17 far 0 99 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7342 from cnoeabs.peaks (4.34, 1.49, 26.60 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 18 + HG LEU 17 OK 100 100 100 100 3.1-3.9 7363=99, 7343/2.1=72...(23) HB2 SER 24 - HG LEU 17 far 0 97 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 7343 from cnoeabs.peaks (4.36, 0.74, 23.19 ppm; 5.94 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 18 + QD1 LEU 17 OK 96 96 100 100 3.7-5.3 7363/2.1=93...(31) HB2 SER 24 - QD1 LEU 17 far 15 100 15 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 7344 from cnoeabs.peaks (7.18, 0.74, 23.19 ppm; 5.63 A): 1 out of 3 assignments used, quality = 1.00: H LYS 37 + QD1 LEU 17 OK 100 100 100 100 4.1-4.7 6461/7813=94...(20) HD2 HIS 23 - QD1 LEU 17 far 0 65 0 - 7.4-9.3 H ARG 25 - QD1 LEU 17 far 0 63 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 7345 from cnoeabs.peaks (7.20, 0.85, 25.87 ppm; 6.33 A): 1 out of 1 assignment used, quality = 0.99: H LYS 37 + QD2 LEU 17 OK 99 99 100 100 4.8-5.9 3.6/7815=97...(13) Violated in 0 structures by 0.00 A. Peak 7346 from cnoeabs.peaks (8.24, 0.85, 25.87 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.96: H ARG 36 + QD2 LEU 17 OK 92 92 100 100 3.2-4.5 7812=91, 7813/2.1=91...(19) H LEU 20 + QD2 LEU 17 OK 53 63 100 84 5.7-6.3 6154/3.9=32, 6170/2.1=27...(9) Violated in 0 structures by 0.00 A. Peak 7347 from cnoeabs.peaks (8.25, 0.74, 23.19 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: H ARG 36 + QD1 LEU 17 OK 100 100 100 100 2.5-3.6 7813=100, 7812/2.1=66...(22) Violated in 0 structures by 0.00 A. Peak 7348 from cnoeabs.peaks (8.55, 0.74, 23.19 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.97: H LEU 35 + QD1 LEU 17 OK 97 97 100 100 3.5-5.1 6442/7813=90...(12) H ASN 12 - QD1 LEU 17 far 0 100 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7349 from cnoeabs.peaks (8.69, 0.74, 23.19 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: H LYS 21 + QD1 LEU 17 OK 100 100 100 100 3.2-4.8 7350/289=60, 6184=43...(22) H GLY 32 - QD1 LEU 17 far 0 99 0 - 9.6-12.3 Violated in 1 structures by 0.00 A. Peak 7350 from cnoeabs.peaks (8.70, 3.95, 57.76 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.98: H LYS 21 + HA LEU 17 OK 98 99 100 100 4.5-5.3 6178/259=69, 7349/289=66...(16) Violated in 4 structures by 0.03 A. Peak 7352 from cnoeabs.peaks (8.20, 4.34, 57.84 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.94: H LEU 20 + HA ASP 18 OK 94 95 100 100 3.9-4.7 6151/3.6=81...(11) Violated in 0 structures by 0.00 A. Peak 7354 from cnoeabs.peaks (3.75, 2.65, 40.31 ppm; 5.99 A): 1 out of 2 assignments used, quality = 0.95: HA ILE 19 + HB2 ASP 18 OK 95 95 100 100 3.8-5.5 3.0/6143=99, ~6144=83...(8) HA ARG 36 - HB2 ASP 18 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 7355 from cnoeabs.peaks (1.98, 2.82, 40.31 ppm; 4.58 A): 4 out of 10 assignments used, quality = 1.00: HB2 LYS 21 + HB3 ASP 18 OK 98 100 100 99 5.1-5.9 310/3.0=80, ~311=51...(11) HG12 ILE 19 + HB3 ASP 18 OK 96 99 100 97 3.3-5.5 351/6144=69, 8775=42...(11) HB2 GLU 14 + HB3 ASP 18 OK 31 92 70 48 4.7-8.4 7275/7272=18, 8775=16...(6) HB ILE 19 + HB3 ASP 18 OK 29 100 30 96 5.1-6.6 335/6144=70, ~7369=33...(10) HB3 GLU 14 - HB3 ASP 18 poor 11 57 20 - 5.5-9.5 HG3 PRO 11 - HB3 ASP 18 far 3 63 5 - 5.8-11.7 HB2 LEU 20 - HB3 ASP 18 far 0 83 0 - 6.7-8.9 HB2 GLU 13 - HB3 ASP 18 far 0 100 0 - 8.6-10.9 HG2 GLU 13 - HB3 ASP 18 far 0 99 0 - 8.7-11.8 HB3 HIS 4 - HB3 ASP 18 far 0 100 0 - 8.9-28.6 Violated in 0 structures by 0.00 A. Peak 7356 from cnoeabs.peaks (1.98, 2.65, 40.31 ppm; 4.40 A): 3 out of 9 assignments used, quality = 1.00: HB2 LYS 21 + HB2 ASP 18 OK 99 100 100 99 4.2-5.8 310/3.0=76, ~311=47...(13) HG12 ILE 19 + HB2 ASP 18 OK 95 100 100 95 3.2-5.4 351/6143=64, 1.8/7369=41...(10) HB ILE 19 + HB2 ASP 18 OK 75 100 80 94 4.9-6.7 335/6143=65, 3.0/7369=38...(10) HB2 GLU 14 - HB2 ASP 18 far 5 96 5 - 5.6-8.2 HB3 GLU 14 - HB2 ASP 18 far 0 65 0 - 6.2-8.8 HB2 LEU 20 - HB2 ASP 18 far 0 89 0 - 6.5-8.7 HB3 HIS 4 - HB2 ASP 18 far 0 100 0 - 7.2-27.4 HB2 GLU 13 - HB2 ASP 18 far 0 100 0 - 9.1-11.2 HG2 GLU 13 - HB2 ASP 18 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 7359 from cnoeabs.peaks (1.63, 2.65, 40.31 ppm; 5.70 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 21 + HB2 ASP 18 OK 98 100 100 98 4.4-5.5 7452/3.0=48, ~7454=39...(13) HD3 LYS 21 + HB2 ASP 18 OK 98 100 100 98 3.8-6.1 7452/3.0=47, ~7454=39...(13) HG LEU 20 - HB2 ASP 18 far 0 99 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7360 from cnoeabs.peaks (1.50, 2.65, 40.31 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 15 + HB2 ASP 18 OK 100 100 100 100 4.1-6.1 2.1/312=95, 7272/1.8=82...(8) HG LEU 17 + HB2 ASP 18 OK 90 95 100 95 5.1-6.2 7363/3.0=47, 7365/1.8=38...(8) Violated in 1 structures by 0.00 A. Peak 7361 from cnoeabs.peaks (0.75, 2.65, 40.31 ppm; 4.94 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + HB2 ASP 18 OK 99 99 100 100 2.3-4.1 7487=99, 7488/1.8=58...(14) QD1 LEU 17 + HB2 ASP 18 OK 75 90 85 98 5.8-6.9 ~7363=47, 7343/3.0=45...(13) QD2 LEU 20 - HB2 ASP 18 far 0 96 0 - 8.1-8.8 HG3 LYS 51 - HB2 ASP 18 far 0 97 0 - 8.4-16.1 HG2 LYS 51 - HB2 ASP 18 far 0 96 0 - 9.0-16.0 QG2 ILE 38 - HB2 ASP 18 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 7362 from cnoeabs.peaks (1.62, 4.34, 57.84 ppm; 3.54 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 21 + HA ASP 18 OK 96 99 100 98 2.0-2.7 3.6/310=46, 3.6/311=41...(21) HD3 LYS 21 + HA ASP 18 OK 96 99 100 97 2.0-3.6 3.6/310=46, 3.6/311=41...(19) HG3 LYS 21 + HA ASP 18 OK 64 65 100 98 2.6-4.7 2.9/310=55, 2.9/311=49...(22) HG LEU 20 - HA ASP 18 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 7363 from cnoeabs.peaks (1.49, 4.34, 57.84 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: HG LEU 17 + HA ASP 18 OK 99 99 100 100 3.1-3.9 7342=52, 2.1/7343=46...(23) QB ALA 15 - HA ASP 18 far 8 81 10 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 7364 from cnoeabs.peaks (0.73, 4.34, 57.84 ppm; 5.42 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 17 + HA ASP 18 OK 100 100 100 100 3.7-5.3 2.1/7363=91, 7343=72...(30) QD1 LEU 20 + HA ASP 18 OK 91 93 100 98 4.8-6.5 4.7/6175=71, 4.7/7352=57...(16) QD1 ILE 22 + HA ASP 18 OK 73 73 100 99 3.5-3.9 7487/3.0=60, 7486/4.6=55...(16) HG3 LYS 51 - HA ASP 18 far 0 60 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 7365 from cnoeabs.peaks (1.50, 2.82, 40.31 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 15 + HB3 ASP 18 OK 100 100 100 100 3.9-5.1 7272=97, 2.1/178=95...(10) HG LEU 17 + HB3 ASP 18 OK 85 95 95 95 4.1-6.2 7363/3.0=44, 7360/1.8=35...(9) Violated in 1 structures by 0.00 A. Peak 7366 from cnoeabs.peaks (0.76, 2.82, 40.31 ppm; 5.18 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 22 + HB3 ASP 18 OK 99 100 100 99 2.5-4.2 7487/1.8=92, 7488=69...(10) QD1 LEU 17 + HB3 ASP 18 OK 62 73 85 99 5.2-7.0 ~7363=52, ~7342=41...(13) QD2 LEU 20 - HB3 ASP 18 far 0 100 0 - 8.2-8.7 QG2 ILE 38 - HB3 ASP 18 far 0 100 0 - 9.9-10.8 HG3 LYS 51 - HB3 ASP 18 far 0 100 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 7369 from cnoeabs.peaks (1.11, 2.65, 40.31 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.97: HG13 ILE 19 + HB2 ASP 18 OK 97 97 100 100 3.9-6.4 6149/6143=90...(8) HG3 ARG 16 - HB2 ASP 18 lone 4 92 25 19 6.8-10.3 232/4.0=14, 340/7356=3 Violated in 3 structures by 0.07 A. Peak 7372 from cnoeabs.peaks (8.68, 3.74, 65.41 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.97: H LYS 21 + HA ILE 19 OK 97 97 100 100 4.2-4.8 6178/3.6=92, 6176/3.0=84...(15) Violated in 0 structures by 0.00 A. Peak 7373 from cnoeabs.peaks (7.91, 0.89, 13.57 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: H LYS 51 + QD1 ILE 19 OK 99 99 100 100 3.8-5.9 8190=99, 6640/8095=61...(10) H ILE 22 + QD1 ILE 19 OK 59 98 65 93 6.4-7.0 6198/330=73, 6199/374=52...(4) H ILE 22 - QD1 ILE 33 far 0 49 0 - 8.6-9.8 Violated in 5 structures by 0.04 A. Peak 7374 from cnoeabs.peaks (8.05, 0.89, 13.57 ppm; 4.95 A): 3 out of 4 assignments used, quality = 1.00: H VAL 50 + QD1 ILE 19 OK 100 100 100 100 4.1-5.6 6622/8092=65...(15) H LEU 17 + QD1 ILE 19 OK 99 100 100 99 4.4-5.4 3.6/8719=76...(14) H ASP 18 + QD1 ILE 19 OK 78 81 100 97 4.5-5.4 4.6/6150=63, 8172=42...(12) H LYS 26 - QD1 ILE 33 far 0 50 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7375 from cnoeabs.peaks (8.05, 1.00, 18.62 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: H VAL 50 + QG2 ILE 19 OK 100 100 100 100 4.1-5.3 6633/7387=76, 6635=47...(18) H ASP 18 + QG2 ILE 19 OK 72 81 100 90 5.9-6.1 6134/4.0=57, 6135/4.1=30...(12) H LEU 17 - QG2 ILE 19 far 5 100 5 - 6.3-6.7 H LYS 26 - QG2 ILE 19 far 0 99 0 - 8.4-9.1 Violated in 1 structures by 0.01 A. Peak 7376 from cnoeabs.peaks (7.90, 1.00, 18.62 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: H LYS 51 + QG2 ILE 19 OK 100 100 100 100 2.9-4.4 6646/7387=62...(19) H ILE 22 + QG2 ILE 19 OK 80 83 100 97 4.5-5.0 6198/3.2=51, 4.0/9058=47...(11) Violated in 0 structures by 0.00 A. Peak 7377 from cnoeabs.peaks (7.49, 3.74, 65.41 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.81: H GLN 83 + HA VAL 81 OK 81 81 100 100 3.6-4.5 8928=97, 7171/3.6=87...(8) Violated in 0 structures by 0.00 A. Peak 7378 from cnoeabs.peaks (7.15, 3.74, 65.41 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.97: HD2 HIS 23 + HA ILE 19 OK 97 100 100 97 3.3-4.6 7379/3.2=80, 9017/333=33...(10) H ARG 25 - HA ILE 19 far 0 100 0 - 7.2-8.0 HZ PHE 74 - HA ILE 19 far 0 99 0 - 8.3-9.8 QD PHE 74 - HA ILE 19 far 0 99 0 - 9.3-10.5 QD TYR 60 - HA VAL 81 far 0 74 0 - 9.8-10.3 QD PHE 74 - HA VAL 81 far 0 85 0 - 9.9-11.2 Violated in 2 structures by 0.00 A. Peak 7379 from cnoeabs.peaks (7.16, 1.00, 18.62 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.88: HD2 HIS 23 + QG2 ILE 19 OK 88 100 100 88 1.9-2.6 7378/3.2=35, 7506=24...(16) HZ PHE 74 - QG2 ILE 19 far 0 97 0 - 6.3-8.0 H ARG 25 - QG2 ILE 19 far 0 100 0 - 6.9-7.6 QD PHE 74 - QG2 ILE 19 far 0 97 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 7382 from cnoeabs.peaks (4.74, 0.89, 13.57 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.63: HA LEU 29 + QD1 ILE 33 OK 49 50 100 100 3.2-4.9 3.0/7635=76, 3.0/7633=70...(12) HB THR 70 + QD1 ILE 33 OK 27 29 100 94 4.0-5.4 4.4/8677=62, 2.1/7407=35...(9) HA SER 24 - QD1 ILE 33 poor 10 52 20 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 7383 from cnoeabs.peaks (3.91, 1.00, 18.62 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.96: HA LEU 20 + QG2 ILE 19 OK 83 83 100 100 3.2-3.8 ~342=46, 7429=44...(24) HA ARG 16 + QG2 ILE 19 OK 77 78 100 98 4.2-4.9 193/4.0=44, 8719/349=40...(18) HB2 SER 46 - QG2 ILE 19 far 0 100 0 - 7.2-10.3 HA GLU 14 - QG2 ILE 19 far 0 89 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7384 from cnoeabs.peaks (4.08, 1.00, 18.62 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.98: HA3 GLY 47 + QG2 ILE 19 OK 98 98 100 100 3.2-6.5 8095/349=88, ~8092=66...(12) HB3 SER 24 - QG2 ILE 19 poor 7 81 40 23 6.4-8.8 4.1/7522=14, 7062/7455=4 Violated in 1 structures by 0.06 A. Peak 7385 from cnoeabs.peaks (3.52, 1.00, 18.62 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 51 + QG2 ILE 19 OK 99 100 100 99 2.5-4.3 8179/7379=51, 8185=51...(17) Violated in 0 structures by 0.00 A. Peak 7386 from cnoeabs.peaks (3.30, 1.00, 18.62 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.99: HB3 HIS 23 + QG2 ILE 19 OK 92 95 100 97 3.1-5.2 4.0/7379=80, 7501=31...(11) HB2 HIS 23 + QG2 ILE 19 OK 92 95 100 97 3.0-5.0 4.0/7379=80, 7501=31...(11) Violated in 0 structures by 0.00 A. Peak 7387 from cnoeabs.peaks (2.21, 1.00, 18.62 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.95: HB VAL 50 + QG2 ILE 19 OK 95 96 100 99 2.0-3.3 1636=46, 2.1/1642=43...(24) HB2 ARG 16 - QG2 ILE 19 far 0 93 0 - 6.2-7.0 HG2 GLU 49 - QG2 ILE 19 far 0 97 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 7388 from cnoeabs.peaks (2.21, 1.98, 37.97 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 50 + HB ILE 19 OK 99 99 100 100 3.0-4.1 7387/2.1=91, 2.1/338=49...(21) HB2 ARG 16 + HB ILE 19 OK 87 97 90 99 5.5-6.3 3.0/334=41, 9016/3.2=39...(23) HG2 GLU 49 - HB ILE 19 far 0 92 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 7390 from cnoeabs.peaks (3.65, 0.89, 13.57 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 47 + QD1 ILE 19 OK 100 100 100 100 2.0-4.1 8092=97, 1.8/8095=72...(15) HD3 ARG 16 - QD1 ILE 19 poor 19 78 40 62 3.2-7.0 5.2/8719=30, 3.5/7391=25...(8) HA ILE 38 - QD1 ILE 33 far 0 28 0 - 6.1-7.4 HA2 GLY 44 - QD1 ILE 19 far 0 96 0 - 9.1-11.8 HA ILE 38 - QD1 ILE 19 far 0 65 0 - 9.7-11.8 Violated in 1 structures by 0.02 A. Peak 7391 from cnoeabs.peaks (2.22, 0.89, 13.57 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: HB VAL 50 + QD1 ILE 19 OK 99 100 100 99 2.5-4.0 7387/349=52...(20) HB2 ARG 16 + QD1 ILE 19 OK 94 99 100 95 3.5-4.7 3.0/8719=53, 9016=32...(21) HG2 GLN 71 - QD1 ILE 33 poor 19 43 45 - 3.9-6.1 HG2 GLU 72 - QD1 ILE 33 far 0 50 0 - 6.1-8.6 HG2 GLU 49 - QD1 ILE 19 far 0 85 0 - 6.8-9.6 HB VAL 78 - QD1 ILE 33 far 0 47 0 - 8.2-10.0 HB2 GLU 40 - QD1 ILE 33 far 0 44 0 - 9.5-12.6 HG2 GLU 40 - QD1 ILE 33 far 0 44 0 - 9.6-12.2 Violated in 1 structures by 0.00 A. Peak 7392 from cnoeabs.peaks (2.21, 1.10, 28.73 ppm; 4.45 A): 3 out of 10 assignments used, quality = 0.96: HB VAL 50 + HG13 ILE 19 OK 85 96 90 99 4.4-6.2 7387/3.1=72, 7391/2.1=44...(13) HB2 ARG 16 + HG3 ARG 16 OK 46 46 100 100 2.2-3.0 3.0=100 HG2 GLN 71 + HG12 ILE 33 OK 46 70 65 100 4.5-7.6 3.9/8681=52, 3.0/8683=45...(19) HB VAL 50 - HG3 ARG 16 poor 12 48 25 - 5.3-8.6 HB2 ARG 16 - HG13 ILE 19 far 5 93 5 - 4.6-7.4 HG2 GLU 40 - HG3 ARG 16 far 0 52 0 - 6.4-9.2 HB2 GLU 40 - HG3 ARG 16 far 0 52 0 - 6.4-8.9 HG2 GLU 72 - HG12 ILE 33 far 0 97 0 - 6.9-10.7 HB VAL 78 - HG3 ARG 16 far 0 39 0 - 9.7-12.9 HG2 GLU 49 - HG13 ILE 19 far 0 97 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 7393 from cnoeabs.peaks (3.93, 1.10, 28.73 ppm; 4.77 A): 3 out of 12 assignments used, quality = 1.00: HA ARG 16 + HG13 ILE 19 OK 100 100 100 100 2.0-4.7 8719/2.1=87, 193/6149=65...(18) HA ARG 16 + HG3 ARG 16 OK 53 53 100 100 3.4-4.2 4.0=100 HA LEU 17 + HG3 ARG 16 OK 35 37 95 99 3.2-6.4 ~6107=62, 3.0/6108=61...(17) HA LEU 17 - HG13 ILE 19 far 4 81 5 - 4.6-7.5 HA GLU 72 - HG12 ILE 33 far 0 89 0 - 6.8-8.9 HA LYS 37 - HG3 ARG 16 far 0 50 0 - 7.5-10.1 HA CYS 54 - HG12 ILE 33 far 0 60 0 - 8.4-10.7 HB2 SER 46 - HG3 ARG 16 far 0 34 0 - 8.9-12.0 HB2 SER 46 - HG13 ILE 19 far 0 76 0 - 9.1-12.6 HA GLU 49 - HG13 ILE 19 far 0 68 0 - 9.2-11.6 HA LYS 37 - HG12 ILE 33 far 0 94 0 - 9.3-12.2 HA GLU 49 - HG3 ARG 16 far 0 30 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 7394 from cnoeabs.peaks (3.94, 0.89, 13.57 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.99: HA ARG 16 + QD1 ILE 19 OK 98 99 100 100 1.9-2.7 8719=90, 193/6150=39...(22) HA LEU 17 + QD1 ILE 19 OK 37 97 45 85 4.6-6.1 259/374=33, 260/3.2=25...(14) HA CYS 54 - QD1 ILE 33 far 0 42 0 - 5.8-7.5 HA GLU 72 - QD1 ILE 33 far 0 52 0 - 5.8-6.9 HA GLU 49 - QD1 ILE 19 far 0 92 0 - 6.7-8.4 HA LYS 37 - QD1 ILE 33 far 0 52 0 - 8.0-9.5 HA LEU 17 - QD1 ILE 33 far 0 48 0 - 8.3-10.1 HA CYS 54 - QD1 ILE 19 far 0 90 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 7395 from cnoeabs.peaks (0.75, 1.98, 37.97 ppm; 5.09 A): 5 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + HB ILE 19 OK 99 99 100 100 4.3-4.7 7486/3.0=90, 7498/3.0=83...(22) QD2 LEU 20 + HB ILE 19 OK 95 96 100 100 4.7-5.5 4.7/342=60, 414=39...(27) QD1 LEU 17 + HB ILE 19 OK 71 90 95 83 5.4-6.6 289/260=35, 7367/335=31...(16) HG3 LYS 51 + HB ILE 19 OK 25 97 30 85 4.6-10.2 ~7403=36, ~7402=26...(11) HG2 LYS 51 + HB ILE 19 OK 21 96 25 86 4.8-10.2 ~7403=36, ~7402=26...(12) QG2 ILE 38 - HB ILE 19 far 0 95 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 7396 from cnoeabs.peaks (0.76, 1.00, 18.62 ppm; 3.86 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + QG2 ILE 19 OK 100 100 100 100 3.4-3.9 7486/3.2=59, 7498/3.1=52...(25) QD2 LEU 20 + QG2 ILE 19 OK 98 100 100 98 4.2-5.3 380/7429=33, 414/2.1=29...(35) HG3 LYS 51 + QG2 ILE 19 OK 60 100 65 92 2.0-7.0 4.0/7385=36, 3.0/7403=35...(21) HG2 LYS 51 + QG2 ILE 19 OK 60 100 65 92 2.4-6.8 4.0/7385=36, 3.0/7403=35...(20) QD1 LEU 17 - QG2 ILE 19 far 0 73 0 - 6.0-7.0 QG2 ILE 38 - QG2 ILE 19 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 7397 from cnoeabs.peaks (0.75, 1.98, 28.73 ppm; 5.45 A): 5 out of 18 assignments used, quality = 1.00: QD1 ILE 22 + HG12 ILE 19 OK 97 97 100 100 3.3-4.0 7498/1.8=97, 7486/4.0=81...(15) QD1 LEU 17 + HB2 GLU 14 OK 92 92 100 100 6.0-6.7 ~7962=64, ~8969=61...(16) QG2 ILE 38 + HB2 GLU 75 OK 81 81 100 100 3.6-5.4 ~7902=51, ~8783=50...(24) QD1 LEU 20 + HG12 ILE 19 OK 53 63 85 100 4.7-7.4 4.7/358=58, 7440/2.1=31...(26) QD1 LEU 17 + HG12 ILE 19 OK 50 96 70 75 6.1-7.6 7367/351=33, 6170/358=19...(9) HG3 LYS 51 - HG12 ILE 19 poor 18 92 20 - 5.5-12.0 QD2 LEU 20 - HG12 ILE 19 poor 18 90 20 - 6.7-7.5 HG2 LYS 51 - HG12 ILE 19 far 9 90 10 - 5.7-11.7 QD1 LEU 17 - HB3 GLU 14 far 7 66 10 - 6.1-7.7 QD1 LEU 20 - HB2 GLU 75 far 3 56 5 - 6.3-9.8 QD2 LEU 20 - HB2 GLU 75 far 0 83 0 - 7.2-8.2 QD1 ILE 22 - HB2 GLU 14 far 0 94 0 - 7.7-9.8 QD1 LEU 20 - HB2 GLU 14 far 0 59 0 - 7.8-9.7 QD1 ILE 22 - HB3 GLU 14 far 0 68 0 - 8.1-10.9 QD1 LEU 20 - HB3 GLU 14 far 0 39 0 - 8.3-10.3 QD1 LEU 17 - HB2 GLU 75 far 0 89 0 - 8.8-10.4 QG2 ILE 38 - HG12 ILE 19 far 0 89 0 - 8.8-9.8 QD2 LEU 20 - HB2 GLU 14 far 0 86 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7398 from cnoeabs.peaks (0.75, 3.74, 65.41 ppm; 3.69 A): 2 out of 12 assignments used, quality = 0.99: QD1 ILE 22 + HA ILE 19 OK 98 98 100 100 1.9-2.3 7486=98, 579/7483=53...(22) QD1 LEU 20 + HA ILE 19 OK 27 60 50 91 4.9-7.0 420/3.6=25, 4.7/7372=21...(26) HG3 LYS 51 - HA ILE 19 far 5 93 5 - 4.8-10.9 HG2 LYS 51 - HA ILE 19 far 0 92 0 - 5.9-10.6 QD2 LEU 20 - HA ILE 19 far 0 92 0 - 6.0-6.9 QD1 LEU 17 - HA ILE 19 far 0 95 0 - 6.2-7.7 HG3 LYS 51 - HA VAL 81 far 0 77 0 - 8.6-12.9 QG2 ILE 38 - HA VAL 81 far 0 74 0 - 8.7-9.5 QD2 LEU 20 - HA VAL 81 far 0 76 0 - 8.7-10.0 QG2 ILE 38 - HA ILE 19 far 0 90 0 - 8.7-9.4 HG2 LYS 51 - HA VAL 81 far 0 76 0 - 9.3-13.4 QD1 LEU 20 - HA VAL 81 far 0 47 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 7399 from cnoeabs.peaks (0.40, 3.74, 65.41 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 22 + HA ILE 19 OK 100 100 100 100 3.7-4.9 7483=100, 2.1/333=91...(19) QB ALA 57 - HA VAL 81 far 0 44 0 - 8.3-9.5 Violated in 1 structures by 0.01 A. Peak 7400 from cnoeabs.peaks (1.40, 3.74, 65.41 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.85: HG2 LYS 80 + HA VAL 81 OK 85 85 100 100 3.2-4.6 7142/3.0=57, ~2657=39...(20) HG3 LYS 84 - HA VAL 81 lone 4 49 50 17 3.1-11.2 4.9/331=7, 3.0/7484=4...(5) HG2 LYS 84 - HA VAL 81 lone 4 49 45 17 3.4-11.2 4.9/331=7, 3.0/7484=4...(5) QB ALA 48 - HA VAL 81 far 0 58 0 - 7.8-9.8 HG LEU 35 - HA ILE 19 far 0 92 0 - 8.5-11.0 QB ALA 48 - HA ILE 19 far 0 73 0 - 8.7-10.3 HG3 LYS 26 - HA ILE 19 far 0 100 0 - 9.3-10.8 HG2 LYS 26 - HA ILE 19 far 0 100 0 - 9.6-12.0 Violated in 1 structures by 0.00 A. Peak 7401 from cnoeabs.peaks (1.62, 1.98, 37.97 ppm; 5.81 A): 4 out of 5 assignments used, quality = 1.00: HG LEU 20 + HB ILE 19 OK 100 100 100 100 3.7-5.1 5.3/342=67, 7402/2.1=49...(27) HD2 LYS 21 + HB ILE 19 OK 60 97 95 66 6.3-7.5 6168/342=29, 7371/335=25...(10) HB2 LYS 51 + HB ILE 19 OK 33 85 40 98 5.9-8.6 ~7385=64, ~7403=55...(12) HG3 LYS 21 + HB ILE 19 OK 26 73 90 39 6.6-8.5 404/342=18, 379/377=9...(7) HD3 LYS 21 - HB ILE 19 poor 18 97 45 42 7.0-9.0 7371/335=22, 7359/7356=8...(7) Violated in 0 structures by 0.00 A. Peak 7402 from cnoeabs.peaks (1.62, 1.00, 18.62 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 20 + QG2 ILE 19 OK 99 100 100 99 3.7-5.0 404/4.1=43, 3.7/7429=37...(26) HB2 LYS 51 + QG2 ILE 19 OK 94 96 100 98 3.3-5.7 3.0/7385=59, 1.8/7403=56...(16) HD2 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.5-7.3 HD3 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.9-8.5 HG12 ILE 38 - QG2 ILE 19 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 7403 from cnoeabs.peaks (1.32, 1.00, 18.62 ppm; 4.03 A): 3 out of 3 assignments used, quality = 0.96: HB3 LYS 51 + QG2 ILE 19 OK 92 99 100 92 3.8-4.9 3.0/7385=48, 1.8/7402=31...(11) HD2 LYS 51 + QG2 ILE 19 OK 27 90 35 85 3.9-7.2 3.0/8188=30, 5.3/7385=29...(11) HD3 LYS 51 + QG2 ILE 19 OK 26 89 35 85 3.8-7.0 3.0/8188=30, 5.3/7385=29...(11) Violated in 11 structures by 0.14 A. Peak 7404 from cnoeabs.peaks (1.78, 0.89, 13.57 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.35: HG2 PRO 11 + QD1 ILE 19 OK 35 100 65 55 1.9-9.5 ~8566=18, 8100/8095=12...(10) HB3 GLU 49 - QD1 ILE 19 far 0 100 0 - 6.0-8.8 HB3 LYS 21 - QD1 ILE 33 far 0 48 0 - 6.3-8.4 HB3 ARG 31 - QD1 ILE 33 far 0 52 0 - 7.1-8.8 HB2 ARG 31 - QD1 ILE 33 far 0 52 0 - 7.4-9.2 HB2 ARG 66 - QD1 ILE 33 far 0 52 0 - 8.0-10.1 HG2 ARG 25 - QD1 ILE 33 far 0 42 0 - 8.3-11.6 QE MET 76 - QD1 ILE 33 far 0 52 0 - 8.4-9.4 HB3 LYS 21 - QD1 ILE 19 far 0 97 0 - 8.7-9.4 HG3 ARG 25 - QD1 ILE 33 far 0 45 0 - 9.0-11.6 HG3 ARG 25 - QD1 ILE 19 far 0 95 0 - 9.4-12.3 HG2 ARG 25 - QD1 ILE 19 far 0 90 0 - 9.6-12.3 Violated in 8 structures by 1.42 A. Peak 7405 from cnoeabs.peaks (1.60, 0.89, 13.57 ppm; 4.02 A): 4 out of 12 assignments used, quality = 0.85: HB3 LEU 29 + QD1 ILE 33 OK 52 52 100 100 2.4-4.0 7635=92, 1.8/7633=60...(21) HG LEU 20 + QD1 ILE 19 OK 41 73 60 93 4.9-6.3 2.1/7440=39, 5.3/374=31...(21) HB3 LEU 35 + QD1 ILE 33 OK 34 43 80 99 4.6-6.3 3.1/7793=55, 3.0/7406=36...(17) HG12 ILE 38 + QD1 ILE 33 OK 22 34 100 65 3.8-5.1 2.1/7897=22, ~7898=15...(9) HD2 LYS 37 - QD1 ILE 33 far 0 49 0 - 5.5-9.6 HG3 LYS 21 - QD1 ILE 33 far 0 51 0 - 5.8-7.6 HD3 LYS 37 - QD1 ILE 33 far 0 44 0 - 6.8-9.1 HG LEU 20 - QD1 ILE 33 far 0 32 0 - 6.9-8.7 HG3 ARG 31 - QD1 ILE 33 far 0 33 0 - 7.2-9.9 HG3 LYS 21 - QD1 ILE 19 far 0 100 0 - 7.4-9.4 HB3 LEU 35 - QD1 ILE 19 far 0 92 0 - 7.9-9.4 HG12 ILE 38 - QD1 ILE 19 far 0 78 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 7406 from cnoeabs.peaks (1.40, 0.89, 13.57 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.38: HG LEU 35 + QD1 ILE 33 OK 38 38 100 100 2.7-4.1 2.1/7793=76, 7737/3.3=68...(13) QB ALA 48 - QD1 ILE 19 poor 20 83 30 79 4.9-6.8 4.7/8092=47, 4.7/8095=46...(5) HB3 LEU 20 - QD1 ILE 33 far 2 25 10 - 5.5-8.1 HB3 LEU 20 - QD1 ILE 19 far 0 60 0 - 5.8-7.1 QB ALA 61 - QD1 ILE 33 far 0 50 0 - 5.8-7.3 HG3 LYS 26 - QD1 ILE 33 far 0 51 0 - 9.7-12.5 HG LEU 35 - QD1 ILE 19 far 0 85 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7407 from cnoeabs.peaks (1.28, 0.89, 13.57 ppm; 3.87 A): 2 out of 7 assignments used, quality = 0.67: QG2 THR 30 + QD1 ILE 33 OK 52 52 100 100 2.0-3.3 2.1/7653=63, 7654=47...(26) QG2 THR 70 + QD1 ILE 33 OK 30 38 85 92 3.9-5.5 4.0/8677=43, 7654=31...(14) HD2 LYS 51 - QD1 ILE 19 far 8 78 10 - 5.0-9.4 HD3 LYS 51 - QD1 ILE 19 far 4 81 5 - 4.0-8.8 HG2 LYS 37 - QD1 ILE 33 far 0 52 0 - 5.6-9.0 QG2 VAL 78 - QD1 ILE 33 far 0 52 0 - 5.9-7.4 QG2 VAL 78 - QD1 ILE 19 far 0 100 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 7409 from cnoeabs.peaks (1.28, 1.11, 28.83 ppm; 4.35 A): 2 out of 9 assignments used, quality = 1.00: QG2 THR 30 + HG12 ILE 33 OK 100 100 100 100 1.9-4.5 7747/2.1=58, 7736/3.2=55...(26) QG2 THR 70 + HG12 ILE 33 OK 48 76 70 90 4.2-6.5 4.0/8676=47, 7665/1.8=35...(11) HD3 LYS 51 - HG13 ILE 19 far 8 83 10 - 4.9-10.6 HD2 LYS 51 - HG13 ILE 19 far 8 81 10 - 5.6-11.2 HG2 LYS 37 - HG12 ILE 33 far 0 99 0 - 6.2-11.9 QG2 VAL 78 - HG3 ARG 16 far 0 79 0 - 6.6-9.0 QG2 VAL 78 - HG12 ILE 33 far 0 100 0 - 7.7-9.6 QG2 VAL 78 - HG13 ILE 19 far 0 96 0 - 9.3-11.5 HG2 LYS 37 - HG3 ARG 16 far 0 77 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 7410 from cnoeabs.peaks (8.13, 0.72, 26.09 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.99: H ALA 39 + QD1 LEU 20 OK 99 99 100 99 2.6-3.8 2.9/7443=57, 2.9/7420=52...(24) H HIS 23 - QD1 LEU 20 far 0 99 0 - 5.9-6.8 H ALA 15 - QD1 LEU 20 far 0 100 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 7411 from cnoeabs.peaks (8.13, 0.76, 24.99 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: H ALA 39 + QD2 LEU 20 OK 100 100 100 100 3.2-5.2 7410/2.1=86, ~7443=42...(26) H HIS 23 + QD2 LEU 20 OK 40 97 45 91 4.6-6.7 6221/380=59, 6222/4.7=33...(11) H HIS 23 - HG3 LYS 51 far 6 62 10 - 5.9-9.9 H HIS 23 - HG2 LYS 51 far 0 62 0 - 6.8-10.0 H ALA 15 - QD2 LEU 20 far 0 99 0 - 9.4-11.0 Violated in 3 structures by 0.01 A. Peak 7412 from cnoeabs.peaks (7.80, 0.76, 24.99 ppm; 5.30 A): 3 out of 10 assignments used, quality = 0.94: H ILE 19 + QD2 LEU 20 OK 70 73 100 95 6.0-6.5 6151/4.7=54, 6176/4.7=43...(11) HE1 HIS 23 + HG3 LYS 51 OK 55 67 95 88 3.3-7.2 8181/3.7=42, 8180/3.0=41...(8) HE1 HIS 23 + HG2 LYS 51 OK 55 67 95 87 2.8-7.0 8181/3.7=42, 8180/3.0=41...(8) H GLU 49 - HG3 LYS 51 poor 13 33 40 - 5.4-8.2 H GLU 49 - HG2 LYS 51 poor 10 33 30 - 4.7-8.4 H ILE 19 - HG3 LYS 51 far 4 42 10 - 6.6-12.6 H ILE 19 - HG2 LYS 51 far 0 42 0 - 7.0-12.5 HE1 HIS 23 - QD2 LEU 20 far 0 100 0 - 7.1-9.7 H GLU 49 - QD2 LEU 20 far 0 60 0 - 8.0-9.2 H ASP 73 - QD2 LEU 20 far 0 60 0 - 8.3-9.2 Violated in 1 structures by 0.01 A. Peak 7414 from cnoeabs.peaks (7.24, 0.76, 24.99 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.94: QE PHE 74 + QD2 LEU 20 OK 94 100 100 94 1.9-2.7 7804/7438=37...(13) HE ARG 16 - QD2 LEU 20 far 5 96 5 - 5.0-9.4 QE PHE 74 - HG3 LYS 51 far 0 67 0 - 7.7-9.9 QE PHE 74 - HG2 LYS 51 far 0 67 0 - 7.8-10.9 HE ARG 16 - HG2 LYS 51 far 0 60 0 - 8.0-16.7 H ILE 33 - QD2 LEU 20 far 0 78 0 - 8.8-10.9 HE ARG 16 - HG3 LYS 51 far 0 60 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 7415 from cnoeabs.peaks (7.17, 0.76, 24.99 ppm; 4.11 A): 5 out of 14 assignments used, quality = 0.98: QD PHE 74 + QD2 LEU 20 OK 80 81 100 99 1.9-3.2 2.2/7414=72, 2.4/8730=30...(19) HZ PHE 74 + QD2 LEU 20 OK 79 83 100 95 2.7-4.7 2.2/7414=72...(18) HD2 HIS 23 + QD2 LEU 20 OK 41 97 55 78 3.5-6.3 8142/8176=23...(16) HD2 HIS 23 + HG3 LYS 51 OK 24 61 70 55 2.1-7.0 8179/4.0=38...(8) HD2 HIS 23 + HG2 LYS 51 OK 22 61 65 56 3.7-6.8 8179/4.0=38...(7) H LYS 37 - QD2 LEU 20 far 4 81 5 - 5.6-7.7 H ARG 25 - QD2 LEU 20 far 0 96 0 - 6.7-8.5 HZ PHE 74 - HG3 LYS 51 far 0 48 0 - 8.1-11.1 HZ PHE 74 - HG2 LYS 51 far 0 49 0 - 8.2-12.2 QD TYR 60 - QD2 LEU 20 far 0 100 0 - 8.5-9.6 H ARG 25 - HG3 LYS 51 far 0 60 0 - 8.5-12.7 QD PHE 74 - HG3 LYS 51 far 0 47 0 - 9.6-11.6 H ARG 25 - HG2 LYS 51 far 0 60 0 - 9.6-12.7 QD PHE 74 - HG2 LYS 51 far 0 47 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 7416 from cnoeabs.peaks (7.17, 0.72, 26.09 ppm; 5.01 A): 4 out of 6 assignments used, quality = 0.97: QD PHE 74 + QD1 LEU 20 OK 72 73 100 99 3.2-5.6 ~7414=66, 2.2/7418=40...(18) HZ PHE 74 + QD1 LEU 20 OK 64 76 90 94 4.8-6.9 ~7414=66, 2.2/7418=40...(13) H LYS 37 + QD1 LEU 20 OK 53 87 65 94 5.3-7.0 6478/7417=49...(14) HD2 HIS 23 + QD1 LEU 20 OK 45 93 60 80 4.9-7.1 7419/2.1=27...(10) H ARG 25 - QD1 LEU 20 far 0 92 0 - 8.4-8.9 QD TYR 60 - QD1 LEU 20 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 7417 from cnoeabs.peaks (6.77, 0.72, 26.09 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.99: H ILE 38 + QD1 LEU 20 OK 99 99 100 100 3.9-5.8 6500/7410=87...(19) Violated in 3 structures by 0.03 A. Peak 7418 from cnoeabs.peaks (7.24, 0.72, 26.09 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 74 + QD1 LEU 20 OK 100 100 100 100 3.7-5.3 7414/2.1=95...(14) HE ARG 16 + QD1 LEU 20 OK 82 99 95 88 3.7-7.5 7922/7443=57...(8) H ILE 33 - QD1 LEU 20 far 0 68 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 7419 from cnoeabs.peaks (7.18, 1.62, 26.34 ppm; 5.52 A): 2 out of 7 assignments used, quality = 0.91: H LYS 37 + HG12 ILE 38 OK 79 79 100 99 3.6-4.1 6478/4.6=78, 6475=39...(18) HD2 HIS 23 + HG LEU 20 OK 59 78 100 75 4.0-6.3 8142/8159=31...(7) H ARG 25 - HG3 LYS 21 poor 10 21 45 - 6.7-7.3 H LYS 37 - HG3 LYS 21 far 0 32 0 - 7.2-9.1 HD2 HIS 23 - HG3 LYS 21 far 0 22 0 - 7.4-10.1 H LYS 37 - HG LEU 20 far 0 97 0 - 8.6-10.2 H ARG 25 - HG LEU 20 far 0 76 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 7420 from cnoeabs.peaks (3.70, 0.72, 26.09 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 39 + QD1 LEU 20 OK 99 100 100 99 2.1-3.1 2.1/7443=67, 2.9/7410=59...(21) HD3 ARG 16 - QD1 LEU 20 poor 16 60 45 58 3.8-6.9 2.9/7418=18, 3.5/7300=15...(10) HA GLU 75 - QD1 LEU 20 far 3 68 5 - 5.3-8.0 HD2 PRO 11 - QD1 LEU 20 far 0 92 0 - 8.0-15.3 Violated in 0 structures by 0.00 A. Peak 7421 from cnoeabs.peaks (2.10, 0.72, 26.09 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.97: HB ILE 38 + QD1 LEU 20 OK 97 97 100 99 1.9-4.1 1301/7410=40, 2.1/425=35...(32) HB2 LEU 41 - QD1 LEU 20 poor 20 92 45 48 4.7-6.7 3.1/7440=13, 7425/2.1=9...(8) HG3 GLU 13 - QD1 LEU 20 far 4 71 5 - 5.1-10.3 HB3 GLU 13 - QD1 LEU 20 far 0 97 0 - 6.0-11.0 QE MET 27 - QD1 LEU 20 far 0 100 0 - 6.3-7.7 HB3 GLU 75 - QD1 LEU 20 far 0 90 0 - 6.7-10.3 HB2 MET 82 - QD1 LEU 20 far 0 99 0 - 8.4-11.2 HB3 MET 82 - QD1 LEU 20 far 0 68 0 - 8.5-10.4 HB3 PRO 43 - QD1 LEU 20 far 0 81 0 - 9.0-11.4 HB2 MET 27 - QD1 LEU 20 far 0 57 0 - 9.1-10.2 Violated in 4 structures by 0.03 A. Peak 7422 from cnoeabs.peaks (2.21, 0.72, 26.09 ppm; 4.96 A): 3 out of 7 assignments used, quality = 0.99: HB VAL 50 + QD1 LEU 20 OK 97 97 100 100 3.3-6.2 ~8164=52, 2.1/7441=50...(25) HB2 ARG 16 + QD1 LEU 20 OK 61 96 70 91 4.3-7.6 1.8/7300=32, 3.0/7446=26...(14) HB VAL 78 + QD1 LEU 20 OK 31 89 45 77 5.4-8.2 ~8858=37, 2.1/7440=27...(12) HB2 GLU 40 - QD1 LEU 20 poor 20 99 20 - 6.1-7.9 HG2 GLU 40 - QD1 LEU 20 far 5 99 5 - 6.2-8.0 HG2 GLN 71 - QD1 LEU 20 far 0 81 0 - 7.2-11.1 HG2 GLU 49 - QD1 LEU 20 far 0 95 0 - 8.3-10.1 Violated in 3 structures by 0.02 A. Peak 7423 from cnoeabs.peaks (1.92, 0.72, 26.09 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.91: QE MET 42 + QD1 LEU 20 OK 91 95 100 96 1.9-3.6 7424/2.1=68...(19) HG3 PRO 11 - QD1 LEU 20 far 0 68 0 - 6.4-15.2 HB3 ARG 36 - QD1 LEU 20 far 0 100 0 - 6.5-7.8 QE MET 82 - QD1 LEU 20 far 0 100 0 - 6.8-9.7 HB VAL 81 - QD1 LEU 20 far 0 97 0 - 7.1-9.0 HB VAL 69 - QD1 LEU 20 far 0 83 0 - 8.2-10.5 HB ILE 33 - QD1 LEU 20 far 0 83 0 - 8.4-10.4 HB2 PRO 43 - QD1 LEU 20 far 0 96 0 - 9.1-10.9 HB2 GLU 56 - QD1 LEU 20 far 0 100 0 - 9.3-11.4 HB3 LYS 80 - QD1 LEU 20 far 0 78 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 7424 from cnoeabs.peaks (1.91, 0.76, 24.99 ppm; 4.09 A): 1 out of 21 assignments used, quality = 0.99: QE MET 42 + QD2 LEU 20 OK 99 100 100 99 1.9-3.5 7423/2.1=71...(22) QE MET 42 - HG2 LYS 51 far 0 66 0 - 6.2-9.0 QE MET 42 - HG3 LYS 51 far 0 66 0 - 6.5-8.4 HB VAL 81 - QD2 LEU 20 far 0 85 0 - 6.6-7.8 HB3 PRO 11 - HG2 LYS 51 far 0 43 0 - 6.8-21.2 HB3 ARG 36 - QD2 LEU 20 far 0 97 0 - 7.0-9.2 HB VAL 69 - QD2 LEU 20 far 0 63 0 - 7.0-8.4 HB ILE 33 - QD2 LEU 20 far 0 96 0 - 7.2-9.4 QE MET 82 - QD2 LEU 20 far 0 98 0 - 7.5-9.4 HB3 PRO 11 - HG3 LYS 51 far 0 43 0 - 7.6-20.3 HB2 GLU 56 - QD2 LEU 20 far 0 99 0 - 7.6-9.1 HB VAL 81 - HG3 LYS 51 far 0 50 0 - 7.9-11.5 QE MET 59 - HG2 LYS 51 far 0 45 0 - 8.3-14.1 HB VAL 81 - HG2 LYS 51 far 0 50 0 - 8.7-11.8 HB3 PRO 11 - QD2 LEU 20 far 0 76 0 - 8.7-13.9 QE MET 59 - HG3 LYS 51 far 0 45 0 - 8.9-14.4 QE MET 59 - QD2 LEU 20 far 0 78 0 - 8.9-11.4 HB2 GLU 56 - HG2 LYS 51 far 0 64 0 - 9.2-13.0 QE MET 82 - HG3 LYS 51 far 0 63 0 - 9.5-13.2 HB2 ARG 25 - QD2 LEU 20 far 0 99 0 - 9.5-11.1 HB2 GLU 56 - HG3 LYS 51 far 0 64 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 7425 from cnoeabs.peaks (2.10, 0.76, 24.99 ppm; 4.43 A): 3 out of 14 assignments used, quality = 1.00: HB ILE 38 + QD2 LEU 20 OK 100 100 100 100 2.0-3.9 7421/2.1=71...(32) QE MET 27 + QD2 LEU 20 OK 84 99 95 89 4.5-6.0 7564/7414=61...(11) HB2 LEU 41 + QD2 LEU 20 OK 38 97 50 78 5.3-6.6 7969/8858=29...(12) HB3 GLU 75 - QD2 LEU 20 far 0 97 0 - 6.4-8.1 HG3 GLU 13 - QD2 LEU 20 far 0 57 0 - 6.8-12.4 HB2 MET 27 - QD2 LEU 20 far 0 71 0 - 6.9-8.6 QE MET 27 - HG3 LYS 51 far 0 65 0 - 6.9-9.8 QE MET 27 - HG2 LYS 51 far 0 65 0 - 7.0-10.4 HB3 GLU 13 - QD2 LEU 20 far 0 92 0 - 7.4-12.5 HB3 MET 82 - QD2 LEU 20 far 0 81 0 - 8.1-10.0 HB2 MET 82 - QD2 LEU 20 far 0 96 0 - 8.7-10.7 HB2 MET 27 - HG3 LYS 51 far 0 40 0 - 9.0-12.8 HB2 MET 27 - HG2 LYS 51 far 0 40 0 - 9.2-13.5 HB3 PRO 43 - QD2 LEU 20 far 0 68 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 7426 from cnoeabs.peaks (2.22, 0.76, 24.99 ppm; 5.00 A): 4 out of 14 assignments used, quality = 1.00: HB VAL 50 + QD2 LEU 20 OK 99 99 100 100 3.9-5.8 2.1/8176=55, ~8164=52...(23) HB VAL 78 + QD2 LEU 20 OK 65 95 85 80 5.5-6.7 2.1/8858=47, ~7440=20...(9) HB VAL 50 + HG3 LYS 51 OK 51 65 80 98 3.9-6.8 6646/5.0=62, 8178/3.0=35...(18) HB VAL 50 + HG2 LYS 51 OK 44 65 70 97 3.4-7.0 6646/5.0=62, 8178/3.0=35...(18) HG2 GLU 49 - HG3 LYS 51 far 3 53 5 - 6.5-11.3 HB2 ARG 16 - QD2 LEU 20 far 0 99 0 - 6.6-8.9 HG2 GLN 71 - QD2 LEU 20 far 0 89 0 - 7.1-10.0 HB2 GLU 40 - QD2 LEU 20 far 0 96 0 - 7.3-9.7 HG2 GLU 40 - QD2 LEU 20 far 0 96 0 - 7.3-10.2 HG2 GLU 49 - HG2 LYS 51 far 0 53 0 - 7.5-11.4 HB2 ARG 16 - HG2 LYS 51 far 0 64 0 - 8.3-14.3 HB2 ARG 16 - HG3 LYS 51 far 0 64 0 - 8.4-14.2 HG2 GLU 49 - QD2 LEU 20 far 0 89 0 - 8.8-10.3 HG2 GLU 72 - QD2 LEU 20 far 0 100 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 7427 from cnoeabs.peaks (2.44, 0.76, 24.99 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.70: HB VAL 53 + QD2 LEU 20 OK 58 60 100 97 2.0-3.6 2.1/8973=72, 2.1/7445=48...(21) HG CYS 54 + QD2 LEU 20 OK 28 100 55 50 2.3-6.9 3.4/8271=23, 3.4/8274=12...(7) HG CYS 54 - HG3 LYS 51 poor 13 67 45 43 3.2-8.8 8183/4.0=19, 3.4/8274=11...(7) HG CYS 54 - HG2 LYS 51 poor 11 67 40 42 4.0-9.7 8183/4.0=19, ~8274=8...(7) HB VAL 53 - HG3 LYS 51 far 0 33 0 - 6.6-8.0 HB VAL 53 - HG2 LYS 51 far 0 33 0 - 6.9-8.6 HG3 GLU 40 - QD2 LEU 20 far 0 92 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 7428 from cnoeabs.peaks (3.73, 0.76, 24.99 ppm; 5.00 A): 5 out of 16 assignments used, quality = 0.99: HA LEU 35 + QD2 LEU 20 OK 76 76 100 100 3.0-5.0 3.8/7438=76, 3.0/8971=51...(26) HA GLU 75 + QD2 LEU 20 OK 75 100 100 75 5.4-6.2 8785/8858=39...(8) HA ALA 39 + QD2 LEU 20 OK 62 63 100 99 2.9-4.8 ~7443=60, ~7410=57...(19) HA ILE 19 + QD2 LEU 20 OK 44 99 45 99 6.0-6.9 7372/4.7=42, 3.0/414=37...(21) HA ARG 36 + QD2 LEU 20 OK 41 92 55 80 5.2-7.4 1124/7411=39...(12) HA ILE 19 - HG3 LYS 51 poor 16 64 25 - 4.8-10.9 HA ILE 19 - HG2 LYS 51 far 3 64 5 - 5.9-10.6 HA ALA 57 - QD2 LEU 20 far 0 63 0 - 6.8-8.0 HD2 PRO 11 - HG2 LYS 51 far 0 56 0 - 7.5-21.9 HD2 PRO 11 - HG3 LYS 51 far 0 56 0 - 8.2-20.7 HA2 GLY 58 - QD2 LEU 20 far 0 60 0 - 8.2-9.9 HA VAL 81 - HG3 LYS 51 far 0 66 0 - 8.6-12.9 HA VAL 81 - QD2 LEU 20 far 0 100 0 - 8.7-10.0 HA VAL 81 - HG2 LYS 51 far 0 66 0 - 9.3-13.4 HD2 PRO 11 - QD2 LEU 20 far 0 92 0 - 9.8-16.5 HA ALA 39 - HG2 LYS 51 far 0 35 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 7429 from cnoeabs.peaks (1.00, 3.89, 57.83 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 19 + HA LEU 20 OK 97 100 100 97 3.2-3.8 2.1/377=29, 6161/3.0=29...(24) QG1 VAL 50 + HA LEU 20 OK 86 100 100 87 2.2-4.5 8164/3.7=32, 6161/3.0=27...(15) QD1 LEU 29 - HA LEU 20 far 0 100 0 - 6.1-7.8 HG13 ILE 38 - HA LEU 20 far 0 99 0 - 6.9-8.3 HG13 ILE 22 - HA LEU 20 far 0 96 0 - 7.0-8.2 QG2 VAL 69 - HA LEU 20 far 0 78 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7430 from cnoeabs.peaks (1.00, 2.00, 42.36 ppm; 4.69 A): 4 out of 6 assignments used, quality = 1.00: QG1 VAL 50 + HB2 LEU 20 OK 100 100 100 100 3.8-4.8 8164/3.0=61, 7441/3.1=43...(22) QG2 ILE 19 + HB2 LEU 20 OK 99 100 100 100 5.0-5.8 4.1/387=62, 7429/3.0=45...(25) HG13 ILE 38 + HB2 LEU 20 OK 74 99 75 99 4.7-6.7 1321/3.1=38...(24) QD1 LEU 29 + HB2 LEU 20 OK 40 100 60 66 5.3-7.1 7639/7431=33...(6) QG2 VAL 69 - HB2 LEU 20 far 0 78 0 - 7.5-10.6 HG13 ILE 22 - HB2 LEU 20 far 0 96 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 7431 from cnoeabs.peaks (0.59, 2.00, 42.36 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 35 + HB2 LEU 20 OK 100 100 100 100 1.9-4.2 7434/1.8=86, 2.1/7432=79...(37) QD1 ILE 38 + HB2 LEU 20 OK 51 85 60 99 5.8-7.3 7912/7432=46, ~7421=37...(25) Violated in 0 structures by 0.00 A. Peak 7432 from cnoeabs.peaks (0.07, 2.00, 42.36 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + HB2 LEU 20 OK 100 100 100 100 2.2-4.4 7436/1.8=86, 7438/3.1=85...(30) Violated in 0 structures by 0.00 A. Peak 7433 from cnoeabs.peaks (0.07, 3.89, 57.83 ppm; 6.04 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + HA LEU 20 OK 100 100 100 100 3.8-6.2 7438/380=96, 7439/381=89...(18) Violated in 1 structures by 0.01 A. Peak 7434 from cnoeabs.peaks (0.58, 1.37, 42.36 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 35 + HB3 LEU 20 OK 93 93 100 100 2.0-4.9 2.1/7436=75, ~7432=46...(34) QD1 ILE 38 - HB3 LEU 20 far 0 99 0 - 6.1-7.4 Violated in 1 structures by 0.02 A. Peak 7435 from cnoeabs.peaks (1.00, 1.37, 42.36 ppm; 4.97 A): 4 out of 6 assignments used, quality = 1.00: QG2 ILE 19 + HB3 LEU 20 OK 100 100 100 100 4.8-5.7 4.1/6167=71, 7429/3.0=47...(25) QG1 VAL 50 + HB3 LEU 20 OK 99 99 100 100 2.9-4.6 8164/3.0=65, 7441/3.1=46...(24) HG13 ILE 38 + HB3 LEU 20 OK 59 99 60 100 5.1-6.9 7914/7436=53...(25) QD1 LEU 29 + HB3 LEU 20 OK 39 100 50 79 5.1-8.4 7639/7434=50...(6) QG2 VAL 69 - HB3 LEU 20 far 0 73 0 - 7.6-11.0 HG13 ILE 22 - HB3 LEU 20 far 0 97 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 7436 from cnoeabs.peaks (0.06, 1.37, 42.36 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 35 + HB3 LEU 20 OK 96 96 100 100 1.9-5.8 2.1/7434=73, 7438/3.1=72...(29) Violated in 5 structures by 0.21 A. Peak 7438 from cnoeabs.peaks (0.06, 0.76, 24.99 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 35 + QD2 LEU 20 OK 99 99 100 100 1.9-3.9 7439/2.1=66, 7436/3.1=45...(38) QD2 LEU 35 - HG3 LYS 51 far 0 64 0 - 9.2-12.5 QD2 LEU 35 - HG2 LYS 51 far 0 64 0 - 9.9-12.8 Violated in 1 structures by 0.00 A. Peak 7439 from cnoeabs.peaks (0.06, 0.72, 26.09 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 35 + QD1 LEU 20 OK 96 96 100 100 2.5-4.5 7438/2.1=73, 7436/3.1=49...(34) Violated in 5 structures by 0.07 A. Peak 7440 from cnoeabs.peaks (0.90, 0.72, 26.09 ppm; 3.56 A): 3 out of 5 assignments used, quality = 0.71: QD1 ILE 19 + QD1 LEU 20 OK 49 98 55 91 3.7-6.6 374/420=30, 7405/2.1=15...(25) QG1 VAL 78 + QD1 LEU 20 OK 28 97 50 57 3.8-6.6 ~8858=20, 8217/8972=13...(13) QD1 LEU 41 + QD1 LEU 20 OK 22 100 45 49 4.3-6.5 7890/425=16...(10) QD1 ILE 33 - QD1 LEU 20 far 15 97 15 - 4.9-7.5 QD2 LEU 41 - QD1 LEU 20 far 0 63 0 - 5.7-8.0 Violated in 20 structures by 0.21 A. Peak 7441 from cnoeabs.peaks (1.00, 0.72, 26.09 ppm; 3.40 A): 3 out of 6 assignments used, quality = 0.99: QG1 VAL 50 + QD1 LEU 20 OK 98 99 100 99 1.9-3.5 8164/2.1=43...(35) QG2 ILE 19 + QD1 LEU 20 OK 52 100 55 95 3.9-5.8 4.1/420=30, 7429/381=24...(27) HG13 ILE 38 + QD1 LEU 20 OK 43 98 45 97 3.5-6.0 3.0/7421=38...(27) QD1 LEU 29 - QD1 LEU 20 far 0 100 0 - 6.1-7.7 QG2 VAL 69 - QD1 LEU 20 far 0 71 0 - 7.8-9.8 HG13 ILE 22 - QD1 LEU 20 far 0 98 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 7442 from cnoeabs.peaks (1.08, 0.72, 26.09 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + QD1 LEU 20 OK 94 95 100 99 2.8-4.6 8157/7423=45...(31) QG1 VAL 53 + QD1 LEU 20 OK 92 96 100 96 2.8-4.8 7445/2.1=41, ~8973=40...(17) HB2 LEU 35 + QD1 LEU 20 OK 72 85 85 99 2.6-5.3 3.1/7439=52, 1.8/8970=46...(30) HG13 ILE 19 - QD1 LEU 20 far 4 71 5 - 4.0-8.2 Violated in 0 structures by 0.00 A. Peak 7443 from cnoeabs.peaks (1.43, 0.72, 26.09 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.95: QB ALA 39 + QD1 LEU 20 OK 94 96 100 98 1.9-2.5 2.1/7420=43, 2.9/7410=42...(35) HB3 ARG 16 + QD1 LEU 20 OK 24 68 60 59 3.9-6.7 3.0/7446=14, 4.3/6115=10...(14) HG LEU 35 - QD1 LEU 20 far 15 98 15 - 4.7-6.1 HG3 LYS 84 - QD1 LEU 20 far 0 100 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 7444 from cnoeabs.peaks (0.99, 0.76, 24.99 ppm; 3.02 A): 5 out of 16 assignments used, quality = 1.00: QG1 VAL 50 + QD2 LEU 20 OK 96 100 100 96 2.0-3.1 8164/2.1=34, 8177=25...(31) HG13 ILE 38 + QD2 LEU 20 OK 83 100 90 93 3.2-4.7 2.1/1329=23, 1321=22...(30) QG2 ILE 19 + QD2 LEU 20 OK 30 97 35 89 4.2-5.3 7429/380=20, 2.1/414=17...(33) QG2 ILE 19 + HG3 LYS 51 OK 23 62 50 75 2.0-7.0 7403/3.0=20, 7385/4.0=20...(15) QG2 ILE 19 + HG2 LYS 51 OK 21 62 45 75 2.4-6.8 7403/3.0=20, 7385/4.0=20...(16) QG1 VAL 50 - HG3 LYS 51 poor 16 66 25 - 3.7-6.6 QG1 VAL 50 - HG2 LYS 51 far 10 66 15 - 4.2-7.1 QG1 VAL 81 - HG3 LYS 51 far 0 38 0 - 5.0-8.6 QD1 LEU 29 - QD2 LEU 20 far 0 97 0 - 5.2-7.1 QG1 VAL 81 - QD2 LEU 20 far 0 68 0 - 5.8-7.1 QG1 VAL 81 - HG2 LYS 51 far 0 38 0 - 5.9-8.9 QG2 VAL 69 - QD2 LEU 20 far 0 95 0 - 6.5-7.7 HG13 ILE 22 - QD2 LEU 20 far 0 81 0 - 8.3-9.8 HG13 ILE 22 - HG3 LYS 51 far 0 47 0 - 8.9-13.9 HG13 ILE 22 - HG2 LYS 51 far 0 47 0 - 9.6-14.0 QG2 VAL 69 - HG2 LYS 51 far 0 59 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 7445 from cnoeabs.peaks (1.09, 0.76, 24.99 ppm; 3.46 A): 2 out of 10 assignments used, quality = 1.00: QG1 VAL 53 + QD2 LEU 20 OK 98 100 100 98 1.9-3.2 2.1/8973=56, 8233=50...(24) QG2 VAL 50 + QD2 LEU 20 OK 71 73 100 97 3.7-4.8 2.1/7444=29...(25) QG2 VAL 50 - HG2 LYS 51 far 6 42 15 - 4.8-7.7 HG13 ILE 19 - HG3 LYS 51 far 6 57 10 - 4.0-10.8 HG13 ILE 19 - HG2 LYS 51 far 3 57 5 - 4.2-10.5 QG2 VAL 50 - HG3 LYS 51 far 2 42 5 - 4.1-7.4 HG12 ILE 33 - QD2 LEU 20 far 0 81 0 - 6.4-8.9 HG13 ILE 19 - QD2 LEU 20 far 0 93 0 - 6.6-7.9 QG1 VAL 53 - HG3 LYS 51 far 0 67 0 - 7.3-8.6 QG1 VAL 53 - HG2 LYS 51 far 0 67 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 7446 from cnoeabs.peaks (3.95, 0.72, 26.09 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 17 + QD1 LEU 20 OK 99 100 100 99 1.9-3.5 386/3.1=43, 256=36...(33) HA ARG 16 + QD1 LEU 20 OK 40 93 55 79 4.2-7.0 8719/7440=20...(19) HA CYS 54 - QD1 LEU 20 far 0 97 0 - 5.7-7.1 HA LYS 37 - QD1 LEU 20 far 0 99 0 - 5.8-7.5 HA GLU 49 - QD1 LEU 20 far 0 98 0 - 8.1-9.0 HA GLU 72 - QD1 LEU 20 far 0 100 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 7447 from cnoeabs.peaks (3.75, 1.62, 26.34 ppm; 5.73 A): 7 out of 12 assignments used, quality = 1.00: HA ILE 19 + HG LEU 20 OK 98 99 100 100 5.8-6.8 3.6/404=68, 3.2/7402=45...(22) HA LEU 35 + HG LEU 20 OK 93 99 95 99 5.9-7.3 7778/2.1=48, ~8970=43...(20) HA LEU 35 + HG12 ILE 38 OK 81 81 100 100 2.0-2.7 7792/1.8=98, 1074/3.0=95...(16) HA ARG 36 + HG12 ILE 38 OK 76 84 100 90 5.6-6.2 6483/4.6=40, 3.6/7419=39...(9) HA GLU 75 + HG12 ILE 38 OK 65 65 100 100 4.7-5.7 8779/2.1=84, ~8777=71...(16) HA ILE 19 + HG3 LYS 21 OK 28 33 95 90 5.9-7.9 7372/4.7=55...(9) HA LEU 35 + HG3 LYS 21 OK 26 33 100 79 4.6-6.4 ~7790=23, ~471=22...(11) HA ARG 36 - HG3 LYS 21 poor 18 35 100 53 5.1-7.1 7815/7326=32...(6) HA ARG 36 - HG LEU 20 far 0 100 0 - 7.3-9.0 HA GLU 75 - HG LEU 20 far 0 85 0 - 8.2-9.5 HA ALA 57 - HG12 ILE 38 far 0 75 0 - 9.7-10.6 HA ALA 57 - HG LEU 20 far 0 95 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7448 from cnoeabs.peaks (4.01, 1.62, 26.34 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.30: HA PHE 74 + HG12 ILE 38 OK 30 75 40 100 6.3-6.9 7650/2.1=66, ~8753=58...(20) HA ILE 33 - HG12 ILE 38 poor 18 67 60 44 6.0-6.8 7907/2.1=23, ~7741=14...(4) HA PHE 74 - HG LEU 20 far 0 95 0 - 7.6-8.8 HA ILE 33 - HG3 LYS 21 far 0 26 0 - 8.8-10.7 HA ALA 48 - HG LEU 20 far 0 71 0 - 9.0-9.9 HA2 GLY 32 - HG3 LYS 21 far 0 33 0 - 9.5-13.7 HA PHE 74 - HG3 LYS 21 far 0 30 0 - 9.6-11.7 HA2 GLY 32 - HG12 ILE 38 far 0 81 0 - 10.0-11.0 Violated in 20 structures by 1.57 A. Peak 7450 from cnoeabs.peaks (4.35, 1.25, 26.00 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 18 + HG2 LYS 21 OK 100 100 100 100 3.9-4.7 310/2.9=96, 311/2.9=92...(20) HB2 SER 24 + HG2 LYS 21 OK 71 99 80 90 6.2-7.3 615/432=72, 7451/1.8=37...(4) Violated in 0 structures by 0.00 A. Peak 7451 from cnoeabs.peaks (4.35, 1.59, 26.00 ppm; 5.46 A): 2 out of 5 assignments used, quality = 1.00: HA ASP 18 + HG3 LYS 21 OK 100 100 100 100 2.6-4.7 310/2.9=96, 311/2.9=93...(22) HB2 SER 24 + HG3 LYS 21 OK 83 99 95 88 5.8-7.0 615/4.0=70, 7450/1.8=35...(4) HA ASP 18 - HG LEU 20 far 2 34 5 - 6.6-7.5 HB2 SER 24 - HG LEU 20 far 2 33 5 - 6.2-8.7 HB2 SER 24 - HG12 ILE 38 far 0 61 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 7452 from cnoeabs.peaks (4.35, 1.63, 29.40 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 18 + HD2 LYS 21 OK 99 100 100 99 2.0-2.7 310/3.6=55, 311/3.6=51...(21) HA ASP 18 + HD3 LYS 21 OK 99 100 100 99 2.0-3.6 310/3.6=55, 311/3.6=51...(19) HB2 SER 24 - HD2 LYS 21 far 0 99 0 - 8.0-9.2 HB2 SER 24 - HD3 LYS 21 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 7453 from cnoeabs.peaks (4.35, 2.91, 41.52 ppm; 6.50 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 18 + HE2 LYS 21 OK 100 100 100 100 2.0-4.7 310/4.8=91, 311/4.8=88...(15) HA LYS 84 - HE3 LYS 80 lone 2 77 50 6 2.5-13.4 3.0/513=2 HA LYS 84 - HE2 LYS 80 lone 1 76 35 5 4.2-13.9 ~513=1 HB2 SER 24 - HE2 LYS 21 far 0 99 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 7454 from cnoeabs.peaks (4.35, 2.76, 41.52 ppm; 6.50 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 18 + HE3 LYS 21 OK 100 100 100 100 3.2-4.5 310/4.8=91, 311/4.8=88...(16) HB2 SER 24 - HE3 LYS 21 far 0 99 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 7458 from cnoeabs.peaks (0.59, 3.62, 60.09 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 35 + HA LYS 21 OK 100 100 100 100 1.8-2.7 7798=97, 7785/432=48...(24) QD1 ILE 38 - HA LYS 21 far 0 89 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 7459 from cnoeabs.peaks (0.07, 3.62, 60.09 ppm; 5.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + HA LYS 21 OK 100 100 100 100 2.0-4.9 2.1/7458=100...(12) Violated in 0 structures by 0.00 A. Peak 7460 from cnoeabs.peaks (0.75, 1.79, 32.03 ppm; 5.57 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + HB3 LYS 21 OK 94 95 100 100 4.8-6.4 7349/455=67, 7331/4.8=67...(13) QD1 ILE 22 + HB3 LYS 21 OK 94 98 100 96 4.5-5.9 6216/4.6=71, 4.2/456=38...(10) QD1 LEU 20 + HB3 LYS 21 OK 59 60 100 99 6.5-7.1 4.7/455=72, ~8971=29...(19) QD2 LEU 20 + HB3 LYS 21 OK 41 92 45 99 6.0-7.4 4.7/455=72, 8971/2.9=36...(18) QG2 ILE 38 - HB3 LYS 21 far 0 90 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 7461 from cnoeabs.peaks (0.76, 1.98, 32.03 ppm; 5.82 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 20 + HB2 LYS 21 OK 100 100 100 100 6.0-7.0 4.7/443=79, 8971/2.9=40...(20) QD1 ILE 22 + HB2 LYS 21 OK 98 99 100 99 3.1-4.6 6216/453=78, 4.2/444=39...(14) QD1 LEU 17 + HB2 LYS 21 OK 63 63 100 100 4.3-6.0 7349/443=49, 7331/4.8=47...(19) QG2 ILE 38 - HB2 LYS 21 far 0 100 0 - 8.1-9.4 HG3 LYS 51 - HB2 LYS 21 far 0 100 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 7462 from cnoeabs.peaks (0.73, 1.25, 26.00 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 17 + HG2 LYS 21 OK 97 97 100 100 2.5-4.7 7331/3.6=61...(16) QD1 LEU 20 + HG2 LYS 21 OK 73 99 75 98 4.6-6.3 4.7/6188=52, 8970/1.8=41...(22) Violated in 2 structures by 0.00 A. Peak 7463 from cnoeabs.peaks (0.59, 1.25, 26.00 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 35 + HG2 LYS 21 OK 100 100 100 100 1.9-3.3 7785=100, 7458/432=52...(22) QD1 ILE 38 - HG2 LYS 21 far 0 83 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 7465 from cnoeabs.peaks (0.59, 1.59, 26.00 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 35 + HG3 LYS 21 OK 98 98 100 100 1.9-2.8 7785/1.8=68, 7458/4.0=43...(26) QD1 ILE 38 + HG12 ILE 38 OK 56 56 100 100 2.1-2.1 2.1=100 QD1 LEU 35 - HG LEU 20 poor 19 32 60 - 3.9-6.7 QD1 LEU 35 - HG12 ILE 38 far 6 60 10 - 4.0-5.9 QD1 ILE 38 - HG LEU 20 far 0 30 0 - 6.7-7.5 QD1 ILE 38 - HG3 LYS 21 far 0 95 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 7466 from cnoeabs.peaks (0.59, 1.63, 29.40 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 35 + HD2 LYS 21 OK 100 100 100 100 3.1-4.5 7785/3.0=76, 7465/3.0=49...(27) QD1 LEU 35 + HD3 LYS 21 OK 100 100 100 100 4.1-4.6 7785/3.0=76, 7465/3.0=49...(25) QD1 ILE 38 - HD2 LYS 21 far 0 83 0 - 8.3-11.0 QD1 ILE 38 - HD3 LYS 21 far 0 83 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 7467 from cnoeabs.peaks (0.85, 1.63, 29.40 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 17 + HD2 LYS 21 OK 100 100 100 100 2.6-5.0 7472/3.0=74, ~7475=50...(22) QD2 LEU 17 + HD3 LYS 21 OK 100 100 100 100 3.6-5.1 7472/3.0=74, ~7475=50...(18) Violated in 0 structures by 0.00 A. Peak 7468 from cnoeabs.peaks (0.74, 1.63, 29.40 ppm; 4.09 A): 5 out of 10 assignments used, quality = 1.00: QD1 LEU 17 + HD2 LYS 21 OK 100 100 100 100 1.9-4.5 7331/3.0=60, 7340/3.0=46...(29) QD1 LEU 17 + HD3 LYS 21 OK 100 100 100 100 3.5-5.2 7331/3.0=60, 7340/3.0=46...(24) QD1 LEU 20 + HD2 LYS 21 OK 80 89 95 95 4.1-6.4 8970/3.0=27, 7462/3.0=21...(28) QD1 ILE 22 + HD2 LYS 21 OK 44 81 95 58 3.9-5.7 6216/6208=21...(10) QD1 ILE 22 + HD3 LYS 21 OK 44 81 100 54 4.6-5.2 6216/6208=21...(8) QD1 LEU 20 - HD3 LYS 21 far 9 89 10 - 5.5-7.2 QD2 LEU 20 - HD2 LYS 21 far 0 65 0 - 5.7-7.5 QD2 LEU 20 - HD3 LYS 21 far 0 65 0 - 6.5-7.9 QG2 ILE 38 - HD2 LYS 21 far 0 63 0 - 6.8-9.4 QG2 ILE 38 - HD3 LYS 21 far 0 63 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 7469 from cnoeabs.peaks (0.87, 2.91, 41.52 ppm; 4.26 A): 3 out of 7 assignments used, quality = 0.95: QD2 LEU 17 + HE2 LYS 21 OK 78 78 100 100 2.1-4.3 7333/1.8=58, ~7475=55...(15) QD2 LEU 41 + HE3 LYS 37 OK 64 69 100 94 3.6-5.6 7834/1.8=40, 7980/3.0=34...(14) QD1 LEU 41 + HE3 LYS 37 OK 33 36 100 93 3.4-4.7 7834/1.8=36, 7986/3.9=29...(14) QD1 ILE 19 - HE2 LYS 21 far 0 83 0 - 7.4-9.9 QD1 LEU 62 - HE2 LYS 80 far 0 59 0 - 8.0-12.4 QD2 LEU 17 - HE3 LYS 37 far 0 46 0 - 9.0-10.5 QD1 LEU 62 - HE3 LYS 80 far 0 60 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 7470 from cnoeabs.peaks (0.73, 2.91, 41.52 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + HE2 LYS 21 OK 100 100 100 100 2.0-4.7 7331/1.8=90, 7340=79...(19) QD1 LEU 20 + HE2 LYS 21 OK 31 96 35 92 5.6-7.0 8970/3.6=31, 7462/3.6=25...(17) QD1 ILE 22 - HE2 LYS 21 far 3 68 5 - 5.2-7.3 QD1 LEU 20 - HE3 LYS 37 far 0 61 0 - 7.6-10.3 QD1 LEU 17 - HE3 LYS 37 far 0 68 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7471 from cnoeabs.peaks (0.59, 2.91, 41.52 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 35 + HE2 LYS 21 OK 100 100 100 100 2.7-4.9 7785/3.6=73, 7474/1.8=51...(18) QD1 ILE 38 + HE3 LYS 37 OK 48 55 100 87 3.1-5.4 1330/3.0=37, 7899/3.9=30...(13) QD1 ILE 38 - HE2 LYS 21 far 0 89 0 - 8.3-10.4 QD1 LEU 35 - HE3 LYS 37 far 0 67 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 7472 from cnoeabs.peaks (0.85, 2.76, 41.52 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 17 + HE3 LYS 21 OK 100 100 100 100 1.9-3.3 7333=86, 2.1/7475=78...(13) Violated in 0 structures by 0.00 A. Peak 7473 from cnoeabs.peaks (0.73, 2.76, 41.52 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 17 + HE3 LYS 21 OK 99 99 100 100 2.0-3.9 7331=88, 2.1/7475=73...(18) QD1 LEU 20 + HE3 LYS 21 OK 26 97 30 89 5.4-7.1 8970/3.6=25, 7462/3.6=20...(18) QD1 ILE 22 - HE3 LYS 21 far 0 63 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 7474 from cnoeabs.peaks (0.60, 2.76, 41.52 ppm; 6.02 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 35 + HE3 LYS 21 OK 100 100 100 100 3.4-5.6 7785/3.6=93...(22) QD1 ILE 38 - HE3 LYS 21 far 0 73 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 7475 from cnoeabs.peaks (1.49, 2.76, 41.52 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 17 + HE3 LYS 21 OK 100 100 100 100 2.0-3.1 7330=75, 2.1/7472=64...(12) QB ALA 15 - HE3 LYS 21 far 0 93 0 - 7.7-9.3 HG13 ILE 33 - HE3 LYS 21 far 0 93 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 7476 from cnoeabs.peaks (9.39, 3.61, 64.82 ppm; 5.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 7477 from cnoeabs.peaks (7.80, 0.39, 16.16 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.81: * HE1 HIS 23 + QG2 ILE 22 OK 74 100 100 74 4.2-4.8 6.4/7508=31, 4.2/7480=24...(7) H ILE 19 + QG2 ILE 22 OK 26 76 35 99 5.8-6.9 3.0/7483=76, ~333=49...(9) Violated in 16 structures by 0.01 A. Peak 7478 from cnoeabs.peaks (7.79, 0.76, 12.94 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.94: H ILE 19 + QD1 ILE 22 OK 92 92 100 100 3.1-3.6 3.0/7486=86...(21) HE1 HIS 23 + QD1 ILE 22 OK 23 99 30 76 5.5-6.9 7477/579=51, 4.2/7482=23...(6) Violated in 0 structures by 0.00 A. Peak 7479 from cnoeabs.peaks (7.15, 1.73, 38.22 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: HD2 HIS 23 + HB ILE 22 OK 97 99 100 97 3.7-5.6 7379/9058=56...(9) H ARG 25 + HB ILE 22 OK 96 99 100 97 5.1-5.6 540/3.0=60, 7536/2.1=55...(9) HZ PHE 74 - HB ILE 22 far 0 100 0 - 7.8-9.1 QD PHE 74 - HB ILE 22 far 0 100 0 - 9.9-10.9 Violated in 12 structures by 0.03 A. Peak 7480 from cnoeabs.peaks (7.16, 0.39, 16.16 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: H ARG 25 + QG2 ILE 22 OK 98 100 100 98 4.1-4.6 540/535=46, 7536=42...(14) HD2 HIS 23 + QG2 ILE 22 OK 76 100 80 95 4.3-6.3 7378/7483=43...(10) HZ PHE 74 - QG2 ILE 22 far 0 97 0 - 7.6-8.8 QD PHE 74 - QG2 ILE 22 far 0 97 0 - 9.5-10.4 Violated in 16 structures by 0.05 A. Peak 7482 from cnoeabs.peaks (7.15, 0.76, 12.94 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: H ARG 25 + QD1 ILE 22 OK 99 100 100 99 5.9-6.6 7536/579=68, 540/538=67...(9) HD2 HIS 23 + QD1 ILE 22 OK 98 100 100 99 4.5-5.9 7378/7486=73...(10) HZ PHE 74 - QD1 ILE 22 far 0 99 0 - 8.2-9.4 QD PHE 74 - QD1 ILE 22 far 0 99 0 - 9.4-10.2 Violated in 6 structures by 0.01 A. Peak 7483 from cnoeabs.peaks (3.73, 0.39, 16.16 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 19 + QG2 ILE 22 OK 100 100 100 100 3.7-4.9 333/2.1=74, 7486/579=65...(19) Violated in 16 structures by 0.22 A. Peak 7484 from cnoeabs.peaks (3.73, 1.66, 28.82 ppm; 5.08 A): 1 out of 9 assignments used, quality = 0.99: HA ILE 19 + HG12 ILE 22 OK 99 99 100 100 3.3-4.9 7486/2.1=96, 333/562=95...(19) HA VAL 81 - HD2 LYS 84 lone 8 99 45 17 2.8-12.7 331/5.7=8, 7400/3.0=4...(4) HA VAL 81 - HD3 LYS 84 lone 7 99 40 17 3.2-12.2 331/5.7=8, 7400/3.0=4...(4) HA2 GLY 58 - HD2 LYS 26 far 0 53 0 - 7.9-13.4 HA2 GLY 58 - HD3 LYS 26 far 0 54 0 - 8.6-14.0 HA GLU 75 - HD2 LYS 84 far 0 98 0 - 9.2-17.4 HA ILE 19 - HD3 LYS 26 far 0 97 0 - 9.3-12.6 HA ILE 19 - HD2 LYS 26 far 0 97 0 - 9.5-12.8 HA ALA 39 - HD2 LYS 84 far 0 58 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 7485 from cnoeabs.peaks (3.73, 1.01, 28.82 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 19 + HG13 ILE 22 OK 100 100 100 100 4.2-5.0 7486/2.1=99, 333/2.9=93...(18) Violated in 0 structures by 0.00 A. Peak 7486 from cnoeabs.peaks (3.74, 0.76, 12.94 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 19 + QD1 ILE 22 OK 100 100 100 100 1.9-2.3 7398=73, 7483/579=52...(22) HD2 PRO 11 - QD1 ILE 22 far 0 76 0 - 8.3-12.6 HA ARG 36 - QD1 ILE 22 far 0 99 0 - 9.3-10.6 HA LEU 35 - QD1 ILE 22 far 0 92 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7487 from cnoeabs.peaks (2.65, 0.76, 12.94 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASP 18 + QD1 ILE 22 OK 97 100 100 97 2.3-4.1 1.8/7488=48, 7361=46...(14) Violated in 0 structures by 0.00 A. Peak 7488 from cnoeabs.peaks (2.81, 0.76, 12.94 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 18 + QD1 ILE 22 OK 100 100 100 100 2.5-4.2 1.8/7487=99, 7366=62...(10) Violated in 0 structures by 0.00 A. Peak 7490 from cnoeabs.peaks (1.97, 0.76, 12.94 ppm; 4.41 A): 3 out of 7 assignments used, quality = 1.00: HB ILE 19 + QD1 ILE 22 OK 99 99 100 100 4.3-4.7 3.0/7486=76, 3.0/7498=68...(21) HG12 ILE 19 + QD1 ILE 22 OK 99 99 100 100 3.3-4.0 1.8/7498=84, 4.0/7486=61...(15) HB2 LYS 21 + QD1 ILE 22 OK 91 99 100 92 3.1-4.6 453/6216=49, 444/538=26...(14) HB3 HIS 4 - QD1 ILE 22 far 5 100 5 - 3.8-22.6 HB2 LEU 20 - QD1 ILE 22 far 4 81 5 - 5.7-7.0 HB2 GLU 14 - QD1 ILE 22 far 0 90 0 - 7.7-9.8 HG3 PRO 11 - QD1 ILE 22 far 0 65 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 7492 from cnoeabs.peaks (3.23, 0.39, 16.16 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 25 + QG2 ILE 22 OK 98 100 100 98 2.0-5.7 7543=50, 3.8/7546=46...(13) HD2 ARG 25 + QG2 ILE 22 OK 98 100 100 98 2.5-5.7 7543=50, 3.8/7546=46...(13) Violated in 1 structures by 0.01 A. Peak 7493 from cnoeabs.peaks (3.23, 3.61, 64.82 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + HA ILE 22 OK 99 100 100 99 2.0-4.7 7548=50, 3.8/542=49...(12) HD3 ARG 25 + HA ILE 22 OK 99 100 100 99 2.9-4.7 7548=50, 3.8/542=49...(12) Violated in 0 structures by 0.00 A. Peak 7494 from cnoeabs.peaks (1.98, 1.73, 38.22 ppm; 4.95 A): 3 out of 5 assignments used, quality = 1.00: HB ILE 19 + HB ILE 22 OK 100 100 100 100 5.2-6.3 3.0/333=86, 2.1/9058=82...(15) HG12 ILE 19 + HB ILE 22 OK 99 100 100 99 5.1-6.3 4.0/333=72, 3.1/9058=70...(9) HB2 LYS 21 + HB ILE 22 OK 93 100 100 93 4.8-5.1 453/6212=70, 444/3.0=38...(7) HB3 HIS 4 - HB ILE 22 far 5 100 5 - 5.4-26.2 HB2 LEU 20 - HB ILE 22 far 0 85 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 7497 from cnoeabs.peaks (4.49, 0.39, 16.16 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 23 + QG2 ILE 22 OK 100 100 100 100 3.5-3.8 7508=100, 3.0/6227=67...(18) HA LYS 26 - QG2 ILE 22 far 0 87 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 7498 from cnoeabs.peaks (1.12, 0.76, 12.94 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.90: HG13 ILE 19 + QD1 ILE 22 OK 90 93 100 96 3.0-4.5 4.0/7486=54, 3.1/581=38...(12) HG3 ARG 16 - QD1 ILE 22 far 0 97 0 - 7.9-9.4 QG1 VAL 53 - QD1 ILE 22 far 0 65 0 - 8.7-9.8 Violated in 1 structures by 0.02 A. Peak 7501 from cnoeabs.peaks (1.00, 3.31, 29.90 ppm; 4.70 A): 4 out of 12 assignments used, quality = 1.00: QG2 ILE 19 + HB3 HIS 23 OK 96 100 100 96 3.1-5.2 7379/4.0=71, 7386=36...(11) QG2 ILE 19 + HB2 HIS 23 OK 96 100 100 96 3.0-5.0 7379/4.0=71, 7386=36...(11) QG1 VAL 50 + HB3 HIS 23 OK 51 99 95 55 3.6-6.3 8145/4.0=29, 7429/385=14...(6) QG1 VAL 50 + HB2 HIS 23 OK 51 99 95 54 3.5-7.3 8145/4.0=29, 7429/385=14...(6) QD1 LEU 29 - HB2 HIS 23 far 0 100 0 - 6.5-8.0 QD1 LEU 29 - HB3 HIS 23 far 0 100 0 - 6.6-7.7 HG13 ILE 22 - HB2 HIS 23 far 0 98 0 - 6.6-8.5 HG13 ILE 22 - HB3 HIS 23 far 0 98 0 - 7.1-8.4 QG2 VAL 69 - HB2 HIS 23 far 0 71 0 - 7.3-9.4 QG2 VAL 69 - HB3 HIS 23 far 0 71 0 - 7.5-9.0 HG13 ILE 38 - HB2 HIS 23 far 0 98 0 - 9.1-11.3 HG13 ILE 38 - HB3 HIS 23 far 0 98 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 7504 from cnoeabs.peaks (0.76, 3.31, 29.90 ppm; 4.89 A): 5 out of 12 assignments used, quality = 0.98: QD2 LEU 20 + HB3 HIS 23 OK 74 99 100 75 4.5-5.8 380/384=34, 7523/4.7=20...(9) QD2 LEU 20 + HB2 HIS 23 OK 59 99 80 75 3.5-6.6 380/384=34, 7523/4.7=20...(9) QD1 ILE 22 + HB3 HIS 23 OK 53 100 55 96 5.4-7.1 6230/4.0=42, ~7508=42...(12) QD1 ILE 22 + HB2 HIS 23 OK 48 100 50 96 5.0-6.9 6230/4.0=42, ~7508=42...(12) HG3 LYS 51 + HB3 HIS 23 OK 25 99 70 36 3.4-7.8 7412/5.3=12, 7415/4.0=6...(7) HG3 LYS 51 - HB2 HIS 23 poor 19 99 55 36 4.0-8.0 7412/5.3=12, 7415/4.0=6...(7) HG2 LYS 51 - HB3 HIS 23 poor 16 99 45 35 4.4-8.1 7412/5.3=12, 7415/4.0=6...(7) HG2 LYS 51 - HB2 HIS 23 poor 10 99 30 35 5.2-8.1 7412/5.3=12, 7415/4.0=6...(7) QG2 ILE 38 - HB2 HIS 23 far 0 99 0 - 7.0-8.6 QD1 LEU 17 - HB2 HIS 23 far 0 81 0 - 7.4-9.9 QD1 LEU 17 - HB3 HIS 23 far 0 81 0 - 7.4-9.2 QG2 ILE 38 - HB3 HIS 23 far 0 99 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 7505 from cnoeabs.peaks (0.40, 3.31, 29.90 ppm; 6.50 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 22 + HB2 HIS 23 OK 100 100 100 100 4.7-5.6 7508/3.0=99, 6227/4.0=95...(11) QG2 ILE 22 + HB3 HIS 23 OK 100 100 100 100 4.8-5.8 7508/3.0=99, 6227/4.0=95...(11) QB ALA 57 - HB3 HIS 23 lone 4 57 100 7 6.5-7.7 8336/7560=3 QB ALA 57 - HB2 HIS 23 lone 4 57 100 7 6.4-7.8 8336/7560=3 Violated in 0 structures by 0.00 A. Peak 7506 from cnoeabs.peaks (1.00, 7.16, 120.71 ppm; 4.51 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 19 + HD2 HIS 23 OK 100 100 100 100 1.9-2.6 7379=100, 3.2/7378=60...(18) QG1 VAL 50 + HD2 HIS 23 OK 93 99 100 94 2.0-4.8 2.1/8142=57, 8145=47...(15) HG13 ILE 22 - HD2 HIS 23 far 0 98 0 - 6.6-8.3 QD1 LEU 29 - HD2 HIS 23 far 0 100 0 - 8.7-9.8 QG2 VAL 69 - HD2 HIS 23 far 0 71 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 7508 from cnoeabs.peaks (0.39, 4.49, 59.10 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 22 + HA HIS 23 OK 100 100 100 100 3.5-3.8 7497=88, 6227/3.0=63...(18) Violated in 0 structures by 0.00 A. Peak 7511 from cnoeabs.peaks (1.72, 3.31, 29.90 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: HB ILE 22 + HB2 HIS 23 OK 98 98 100 100 4.3-5.8 6226/4.0=96, ~7508=83...(11) HB ILE 22 + HB3 HIS 23 OK 98 98 100 100 4.3-5.8 6226/4.0=96, ~7508=83...(11) Violated in 0 structures by 0.00 A. Peak 7513 from cnoeabs.peaks (5.26, 4.06, 64.32 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: HG SER 24 + HB3 SER 24 OK 99 99 100 100 2.1-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7514 from cnoeabs.peaks (5.26, 4.35, 64.32 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HG SER 24 + HB2 SER 24 OK 99 99 100 100 2.3-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7518 from cnoeabs.peaks (2.09, 4.35, 64.32 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.98: QE MET 27 + HB2 SER 24 OK 98 99 100 98 2.5-4.5 7557/1.8=55, ~8979=52...(14) HB ILE 38 - HB2 SER 24 far 0 89 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 7519 from cnoeabs.peaks (2.10, 4.06, 64.32 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.99: QE MET 27 + HB3 SER 24 OK 98 100 100 99 2.7-5.3 7518/1.8=65, 7557=59...(9) HB2 MET 27 + HB3 SER 24 OK 65 68 100 95 3.9-5.8 ~8979=49, 4.0/7555=35...(9) HB ILE 38 - HB3 SER 24 far 0 99 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 7526 from cnoeabs.peaks (1.01, 4.35, 64.32 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 29 + HB2 SER 24 OK 94 95 100 100 1.9-3.5 7623=87, 7624/1.8=62...(18) QD2 LEU 29 + HB2 SER 24 OK 62 63 100 98 1.9-2.9 2.1/7623=67, ~7624=42...(20) QG1 VAL 50 - HB2 SER 24 far 0 87 0 - 6.3-9.7 HG13 ILE 38 - HB2 SER 24 far 0 83 0 - 6.9-9.1 QG2 ILE 19 - HB2 SER 24 far 0 95 0 - 7.4-8.6 HG13 ILE 22 - HB2 SER 24 far 0 100 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 7527 from cnoeabs.peaks (0.56, 4.35, 64.32 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 67 - HB2 SER 24 far 0 65 0 - 6.8-9.8 QD1 ILE 38 - HB2 SER 24 far 0 97 0 - 7.5-9.3 Violated in 20 structures by 2.44 A. Peak 7528 from cnoeabs.peaks (1.01, 4.06, 64.32 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 29 + HB3 SER 24 OK 95 96 100 100 2.0-4.1 7624=78, 7623/1.8=71...(17) QD2 LEU 29 + HB3 SER 24 OK 59 60 100 98 1.9-3.9 2.1/7624=64, ~7623=47...(16) QG1 VAL 50 - HB3 SER 24 far 0 89 0 - 6.0-9.4 QG2 ILE 19 - HB3 SER 24 far 0 96 0 - 6.4-8.8 HG13 ILE 38 - HB3 SER 24 far 0 85 0 - 6.6-9.2 HG13 ILE 22 - HB3 SER 24 far 0 100 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 7529 from cnoeabs.peaks (0.58, 4.06, 64.32 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 35 + HB3 SER 24 OK 94 95 100 100 2.5-4.6 7802/2.8=72...(13) QD1 ILE 38 - HB3 SER 24 far 0 98 0 - 7.4-9.6 QG1 VAL 67 - HB3 SER 24 far 0 99 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 7531 from cnoeabs.peaks (7.62, 4.18, 58.87 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.98: H MET 27 + HA ARG 25 OK 98 99 100 98 3.9-5.2 7554=82, 6295/3.6=71...(5) Violated in 14 structures by 0.24 A. Peak 7538 from cnoeabs.peaks (1.00, 4.18, 58.87 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.83: QD1 LEU 29 + HA ARG 25 OK 83 100 100 83 3.1-4.2 7611/7531=48...(7) HG13 ILE 22 - HA ARG 25 far 5 96 5 - 6.8-8.2 QG2 VAL 69 - HA ARG 25 far 0 78 0 - 7.3-8.6 QG2 ILE 19 - HA ARG 25 far 0 100 0 - 9.0-9.9 QG1 VAL 50 - HA ARG 25 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 7539 from cnoeabs.peaks (1.41, 1.92, 30.13 ppm; 5.27 A): 2 out of 6 assignments used, quality = 0.99: HG2 LYS 26 + HB2 ARG 25 OK 92 99 100 93 3.0-6.7 6288/4.4=36...(15) HG3 LYS 26 + HB2 ARG 25 OK 90 99 100 91 3.7-6.4 6288/4.4=36...(15) HG2 LYS 84 - HB2 PRO 43 poor 10 42 25 - 4.3-18.5 HG3 LYS 84 - HB2 PRO 43 far 6 42 15 - 4.9-17.8 QB ALA 39 - HB2 PRO 43 far 0 30 0 - 7.1-8.9 HG LEU 35 - HB2 ARG 25 far 0 99 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7540 from cnoeabs.peaks (1.41, 1.80, 26.99 ppm; 4.49 A): 4 out of 7 assignments used, quality = 0.94: HG2 LYS 26 + HG3 ARG 25 OK 66 99 80 83 2.6-6.6 7539/2.9=26, 4.7/6281=22...(16) HG2 LYS 26 + HG2 ARG 25 OK 49 99 60 82 3.1-7.5 7539/2.9=26, 4.7/6280=22...(14) HG3 LYS 26 + HG3 ARG 25 OK 49 99 60 82 2.2-7.0 7539/2.9=25, 4.7/6281=22...(16) HG3 LYS 26 + HG2 ARG 25 OK 36 99 45 81 2.2-7.7 7539/2.9=25, 4.7/6280=22...(14) HG LEU 35 - HG2 ARG 25 far 0 99 0 - 6.6-12.3 QB ALA 39 - HG2 PRO 11 far 0 43 0 - 7.4-12.3 HG LEU 35 - HG3 ARG 25 far 0 99 0 - 8.1-12.5 Violated in 8 structures by 0.05 A. Peak 7541 from cnoeabs.peaks (1.41, 3.22, 43.40 ppm; 5.42 A): 4 out of 7 assignments used, quality = 0.98: HG2 LYS 26 + HD2 ARG 25 OK 74 100 90 82 5.0-7.6 7539/3.8=32, 7540/3.0=28...(7) HG2 LYS 26 + HD3 ARG 25 OK 62 100 75 82 4.8-7.6 7539/3.8=32, 7540/3.0=28...(7) HG3 LYS 26 + HD2 ARG 25 OK 57 100 70 81 4.5-7.8 7539/3.8=32, 4.7/682=24...(7) HG3 LYS 26 + HD3 ARG 25 OK 45 100 55 81 3.8-8.6 7539/3.8=32, 4.7/682=24...(7) HG LEU 35 - HD3 ARG 25 far 5 97 5 - 6.8-12.6 QB ALA 61 - HD2 ARG 65 far 0 69 0 - 7.2-8.8 HG LEU 35 - HD2 ARG 25 far 0 97 0 - 8.0-12.8 Violated in 3 structures by 0.01 A. Peak 7542 from cnoeabs.peaks (1.00, 3.22, 43.40 ppm; 5.48 A): 4 out of 8 assignments used, quality = 1.00: HG13 ILE 22 + HD2 ARG 25 OK 92 100 100 93 3.4-6.7 537/7548=45, 3.2/7543=41...(9) HG13 ILE 22 + HD3 ARG 25 OK 92 100 100 93 4.3-6.4 537/7548=45, 3.2/7543=41...(9) QD1 LEU 29 + HD2 ARG 25 OK 51 99 70 73 3.6-7.8 7538/4.8=53, 7535/6.2=21...(5) QD1 LEU 29 + HD3 ARG 25 OK 44 99 60 73 4.1-7.9 7538/4.8=53, 7535/6.2=21...(5) QG2 ILE 19 - HD3 ARG 25 far 0 99 0 - 7.6-10.4 QG2 ILE 19 - HD2 ARG 25 far 0 99 0 - 7.6-10.3 QG1 VAL 50 - HD2 ARG 25 far 0 96 0 - 8.8-12.8 QG1 VAL 50 - HD3 ARG 25 far 0 96 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 7543 from cnoeabs.peaks (0.40, 3.22, 43.40 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 22 + HD3 ARG 25 OK 96 100 100 96 2.0-5.7 7492=38, 3.2/7548=37...(13) QG2 ILE 22 + HD2 ARG 25 OK 96 100 100 96 2.5-5.7 7492=38, 3.2/7548=37...(13) QB ALA 57 - HD2 ARG 25 far 0 60 0 - 9.9-13.1 Violated in 5 structures by 0.08 A. Peak 7544 from cnoeabs.peaks (1.01, 1.80, 26.99 ppm; 5.21 A): 5 out of 12 assignments used, quality = 1.00: HG13 ILE 22 + HG2 ARG 25 OK 77 100 85 91 4.1-7.3 ~7546=35, 537/7549=26...(11) HG13 ILE 22 + HG3 ARG 25 OK 76 100 85 90 3.7-7.4 ~7546=35, 537/7549=26...(10) QD1 LEU 29 + HG3 ARG 25 OK 65 93 95 74 4.7-7.1 7538/3.9=48, 7535/4.8=24...(6) QD1 LEU 29 + HG2 ARG 25 OK 62 93 90 75 4.0-7.0 7538/3.9=48, 7535/4.8=24...(6) QG2 ILE 19 + HG2 PRO 11 OK 38 69 60 91 4.2-12.2 3.2/7404=80, ~8566=24...(11) QD2 LEU 29 - HG3 ARG 25 poor 13 65 20 - 6.1-8.8 QG1 VAL 50 - HG2 PRO 11 poor 11 61 40 46 5.2-13.0 370/7404=27, 2.1/8158=9...(5) QD2 LEU 29 - HG2 ARG 25 lone 7 65 55 19 5.6-8.3 ~7542=8, 909/7521=5, 7642/7786=5 QG2 ILE 19 - HG3 ARG 25 far 0 93 0 - 7.2-9.6 QG2 ILE 19 - HG2 ARG 25 far 0 93 0 - 7.4-10.1 QG1 VAL 50 - HG3 ARG 25 far 0 85 0 - 8.0-11.7 QG1 VAL 50 - HG2 ARG 25 far 0 84 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 7546 from cnoeabs.peaks (0.39, 1.92, 30.13 ppm; 5.76 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 22 + HB2 ARG 25 OK 99 99 100 100 4.2-5.4 3.2/541=86, 7536/6264=68...(11) Violated in 0 structures by 0.00 A. Peak 7548 from cnoeabs.peaks (3.60, 3.22, 43.40 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 22 + HD2 ARG 25 OK 95 100 100 95 2.0-4.7 542/3.8=38, 541/3.8=37...(12) HA ILE 22 + HD3 ARG 25 OK 95 100 100 95 2.9-4.7 542/3.8=38, 541/3.8=37...(12) HA LYS 21 - HD2 ARG 25 far 5 95 5 - 4.0-8.0 HA LYS 21 - HD3 ARG 25 far 5 95 5 - 4.0-8.1 Violated in 2 structures by 0.02 A. Peak 7549 from cnoeabs.peaks (3.61, 1.80, 26.99 ppm; 4.45 A): 4 out of 5 assignments used, quality = 1.00: HA ILE 22 + HG2 ARG 25 OK 99 100 100 99 2.0-5.2 542/2.9=62, 541/2.9=61...(12) HA ILE 22 + HG3 ARG 25 OK 99 100 100 99 2.0-5.1 542/2.9=62, 541/2.9=61...(13) HA LYS 21 + HG3 ARG 25 OK 48 98 70 70 4.7-8.2 6255/4.8=22, 431/1.8=19...(8) HA LYS 21 + HG2 ARG 25 OK 45 98 65 71 4.2-8.1 6255/4.8=22, 431=20...(8) HA2 GLY 44 - HG2 PRO 11 far 0 39 0 - 7.5-19.1 Violated in 0 structures by 0.00 A. Peak 7556 from cnoeabs.peaks (3.96, 2.10, 17.36 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HA CYS 54 + QE MET 27 OK 99 100 100 99 2.3-3.8 8263=76, 1800/7582=55...(13) HA GLU 72 - QE MET 27 far 0 93 0 - 9.8-11.1 HA LEU 17 - QE MET 27 far 0 99 0 - 9.9-11.2 Violated in 4 structures by 0.02 A. Peak 7557 from cnoeabs.peaks (4.05, 2.10, 17.36 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.99: HB3 SER 24 + QE MET 27 OK 97 99 100 99 2.7-5.3 1.8/7518=66, 7519=55...(10) HA PHE 74 + QE MET 27 OK 64 68 100 95 5.0-6.1 8749/7582=63...(8) HA THR 30 - QE MET 27 far 0 81 0 - 8.4-9.0 HA ILE 33 - QE MET 27 far 0 81 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 7558 from cnoeabs.peaks (3.84, 2.10, 17.36 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 58 + QE MET 27 OK 98 100 100 98 3.3-4.6 1.8/7559=66, 3.0/7563=53...(11) HA THR 55 + QE MET 27 OK 54 78 95 73 3.4-5.1 3.2/8292=31, 3.0/7566=22...(8) HA GLN 71 - QE MET 27 far 0 96 0 - 7.5-8.6 Violated in 15 structures by 0.21 A. Peak 7559 from cnoeabs.peaks (3.70, 2.10, 17.36 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 58 + QE MET 27 OK 99 100 100 99 3.5-4.2 3.0/7563=58, 8365=57...(11) HA GLU 75 - QE MET 27 far 0 63 0 - 8.8-9.9 HA ALA 39 - QE MET 27 far 0 100 0 - 9.7-11.3 Violated in 19 structures by 0.33 A. Peak 7560 from cnoeabs.peaks (3.34, 2.10, 17.36 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.99: HB3 CYS 54 + QE MET 27 OK 99 100 100 100 3.3-4.8 1.8/7561=93, 3.0/7556=82...(6) HB3 HIS 23 - QE MET 27 poor 12 60 100 20 4.4-5.7 4.7/7567=16, 7504/7425=3 HB2 HIS 23 - QE MET 27 lone 12 60 100 20 3.9-5.7 4.7/7567=16, 7504/7425=2 HD3 ARG 66 - QE MET 27 far 0 99 0 - 8.5-11.0 Violated in 1 structures by 0.01 A. Peak 7561 from cnoeabs.peaks (2.91, 2.10, 17.36 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.96: HB2 CYS 54 + QE MET 27 OK 96 100 100 96 1.9-4.4 3.0/7556=63, 8270=60...(9) HB3 ASP 73 - QE MET 27 far 0 90 0 - 5.5-6.7 HB2 HIS 68 - QE MET 27 far 0 85 0 - 7.8-9.2 HB3 HIS 68 - QE MET 27 far 0 83 0 - 8.0-9.1 HE2 LYS 21 - QE MET 27 far 0 100 0 - 9.7-11.6 HE2 LYS 80 - QE MET 27 far 0 100 0 - 9.9-14.5 Violated in 5 structures by 0.07 A. Peak 7562 from cnoeabs.peaks (3.86, 2.53, 32.05 ppm; 4.56 A): 3 out of 15 assignments used, quality = 0.91: HA GLU 56 + HG2 MET 59 OK 71 71 100 100 2.0-5.4 8991=89, 8388/1.8=79...(15) HA3 GLY 58 + HG2 MET 27 OK 48 60 85 96 3.1-6.5 ~7559=50, 8367/3.3=48...(8) HA3 GLY 58 + HG2 MET 59 OK 39 57 80 86 4.4-6.6 3.6/6779=74...(5) HA3 GLY 58 - HG3 MET 27 poor 15 59 25 - 3.4-7.3 HA VAL 67 - HG2 MET 27 poor 11 46 25 - 5.3-7.8 HA VAL 67 - HG3 MET 27 far 0 45 0 - 6.2-9.0 HA2 GLY 52 - HG2 MET 59 far 0 80 0 - 7.4-11.0 HA GLU 56 - HG3 MET 27 far 0 73 0 - 8.8-10.4 HA GLU 56 - HG2 MET 27 far 0 74 0 - 8.9-10.8 HA VAL 67 - HG2 MET 59 far 0 43 0 - 9.0-11.6 HA LEU 20 - HG3 MET 27 far 0 52 0 - 9.0-10.8 HA3 GLY 58 - HG3 MET 76 far 0 73 0 - 9.1-12.7 HA GLU 56 - HG3 MET 76 far 0 89 0 - 9.3-11.4 HA LEU 20 - HG2 MET 27 far 0 53 0 - 9.5-12.1 HA2 GLY 52 - HG3 MET 27 far 0 82 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 7563 from cnoeabs.peaks (7.36, 2.10, 17.36 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: H GLY 58 + QE MET 27 OK 99 100 100 99 3.3-4.0 8360=67, 6763/7582=53...(13) HE ARG 66 - QE MET 27 far 0 73 0 - 9.4-12.5 H GLU 64 - QE MET 27 far 0 83 0 - 10.0-10.6 Violated in 17 structures by 0.24 A. Peak 7564 from cnoeabs.peaks (7.24, 2.10, 17.36 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 74 + QE MET 27 OK 98 100 100 98 2.5-3.7 8641/8615=52...(13) HD22 ASN 28 - QE MET 27 far 8 85 10 - 4.9-8.3 H ILE 33 - QE MET 27 far 0 73 0 - 9.2-10.4 Violated in 3 structures by 0.01 A. Peak 7565 from cnoeabs.peaks (7.15, 2.10, 17.36 ppm; 3.27 A): 2 out of 5 assignments used, quality = 0.97: HZ PHE 74 + QE MET 27 OK 88 100 100 88 2.7-3.7 2.2/7564=55...(17) QD PHE 74 + QE MET 27 OK 78 100 90 87 4.0-5.0 2.2/7564=55...(15) H ARG 25 - QE MET 27 far 0 100 0 - 5.0-6.0 QD TYR 60 - QE MET 27 far 0 85 0 - 6.3-7.1 HD2 HIS 23 - QE MET 27 far 0 99 0 - 6.7-7.6 Violated in 7 structures by 0.06 A. Peak 7566 from cnoeabs.peaks (7.95, 2.10, 17.36 ppm; 5.68 A): 1 out of 2 assignments used, quality = 1.00: H THR 55 + QE MET 27 OK 100 100 100 100 4.0-5.4 3.6/7556=93...(8) H ILE 22 - QE MET 27 far 0 71 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 7567 from cnoeabs.peaks (8.18, 2.10, 17.36 ppm; 5.89 A): 2 out of 7 assignments used, quality = 1.00: H THR 30 + QE MET 27 OK 97 100 100 97 6.4-7.3 8633/7572=69...(8) H SER 24 + QE MET 27 OK 85 87 100 98 4.3-5.4 4.1/7518=67, ~8979=61...(11) H VAL 53 - QE MET 27 poor 18 90 20 - 6.9-8.1 H LEU 20 - QE MET 27 far 0 65 0 - 7.6-9.3 H GLY 52 - QE MET 27 far 0 96 0 - 8.0-9.2 H ARG 66 - QE MET 27 far 0 81 0 - 9.0-9.7 HE22 GLN 71 - QE MET 27 far 0 99 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 7568 from cnoeabs.peaks (8.36, 2.10, 17.36 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: H ALA 57 + QE MET 27 OK 100 100 100 100 4.4-5.2 2.9/7582=89...(13) H LEU 29 + QE MET 27 OK 67 90 85 87 5.3-6.2 4.6/6319=51...(5) Violated in 15 structures by 0.13 A. Peak 7569 from cnoeabs.peaks (7.38, 2.54, 31.84 ppm; 6.18 A): 3 out of 5 assignments used, quality = 1.00: H GLY 58 + HG2 MET 27 OK 92 92 100 100 5.0-7.2 8360/3.3=89, ~7559=67...(7) H GLY 58 + HG3 MET 27 OK 92 92 100 100 5.2-7.2 8360/3.3=89, ~7559=67...(8) H GLY 58 + HG2 MET 59 OK 90 90 100 100 3.9-6.7 6773/6779=91...(6) HE ARG 66 - HG3 MET 76 far 13 88 15 - 6.4-13.8 H GLY 58 - HG3 MET 76 far 0 77 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 7570 from cnoeabs.peaks (7.16, 2.54, 31.84 ppm; 5.91 A): 5 out of 15 assignments used, quality = 1.00: H ARG 25 + HG3 MET 27 OK 84 100 85 99 6.3-7.9 3.6/8979=95, 7530/4.9=65...(4) QD TYR 60 + HG3 MET 76 OK 77 77 100 100 4.5-6.8 8792/3.4=84, ~8793=65...(6) HZ PHE 74 + HG3 MET 27 OK 71 99 75 96 6.0-7.7 8759/3.3=74, ~7564=72...(5) QD TYR 60 + HG2 MET 59 OK 69 90 95 80 3.2-7.7 6800/6794=56...(4) HZ PHE 74 + HG2 MET 27 OK 57 99 60 95 6.9-8.2 8759/3.3=74, ~7564=72...(4) H ARG 25 - HG2 MET 27 far 5 100 5 - 6.9-8.5 QD PHE 74 - HG2 MET 27 far 0 99 0 - 7.6-9.1 QD PHE 74 - HG3 MET 27 far 0 99 0 - 7.9-9.1 QD PHE 74 - HG3 MET 76 far 0 86 0 - 8.1-8.7 QD TYR 60 - HG2 MET 27 far 0 92 0 - 8.2-10.6 QD TYR 60 - HG3 MET 27 far 0 92 0 - 8.9-11.1 HD2 HIS 23 - HG3 MET 27 far 0 100 0 - 9.1-10.7 QD PHE 74 - HG2 MET 59 far 0 98 0 - 9.1-12.3 HZ PHE 74 - HG2 MET 59 far 0 98 0 - 9.8-13.8 HD2 HIS 23 - HG2 MET 27 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 7572 from cnoeabs.peaks (8.56, 2.10, 17.36 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H VAL 69 + QE MET 27 OK 100 100 100 100 4.6-5.4 8630=89, 4.0/8615=82...(10) H LEU 35 - QE MET 27 far 0 100 0 - 8.7-9.7 Violated in 5 structures by 0.03 A. Peak 7576 from cnoeabs.peaks (1.00, 4.33, 55.21 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 29 + HA MET 27 OK 99 100 100 99 6.1-6.8 7611/2.9=63, ~7577=56...(9) QG2 VAL 69 + HA MET 27 OK 67 68 100 98 4.5-5.1 7584/6314=84...(8) QG2 VAL 69 - HA GLU 64 far 0 35 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 7577 from cnoeabs.peaks (1.86, 2.13, 35.33 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.83: HG LEU 29 + HB2 MET 27 OK 83 89 100 93 3.9-5.2 2.1/7578=49, 2.1/7578=41...(8) HB2 LEU 29 - HB2 MET 27 far 5 92 5 - 6.1-7.7 Violated in 5 structures by 0.03 A. Peak 7578 from cnoeabs.peaks (1.02, 2.13, 35.33 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 29 + HB2 MET 27 OK 79 81 100 98 3.9-4.5 2.1/7577=52, 7627/835=41...(15) QD1 LEU 29 + HB2 MET 27 OK 66 83 85 94 4.4-5.7 2.1/7577=52, 7579/1.8=41...(11) QG2 ILE 19 - HB2 MET 27 far 0 83 0 - 8.7-9.8 QG1 VAL 50 - HB2 MET 27 far 0 71 0 - 8.9-11.2 Violated in 10 structures by 0.07 A. Peak 7579 from cnoeabs.peaks (1.01, 2.03, 35.33 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 29 + HB3 MET 27 OK 77 93 90 92 4.4-5.8 ~7577=39, 7578/1.8=34...(11) QD2 LEU 29 + HB3 MET 27 OK 62 65 100 95 3.4-4.1 7578/1.8=41, ~7577=39...(12) QG1 VAL 50 - HB3 MET 27 far 0 85 0 - 9.8-11.8 QG2 ILE 19 - HB3 MET 27 far 0 93 0 - 9.8-11.1 Violated in 1 structures by 0.00 A. Peak 7580 from cnoeabs.peaks (0.98, 2.54, 31.84 ppm; 4.65 A): 2 out of 11 assignments used, quality = 1.00: QG2 VAL 69 + HG3 MET 27 OK 95 97 100 98 3.4-5.2 8608/3.3=56, 7584/4.9=50...(13) QG2 VAL 69 + HG2 MET 27 OK 95 96 100 98 3.1-4.8 8608/3.3=56, 7584/4.9=50...(13) QD1 LEU 29 - HG2 MET 27 far 0 95 0 - 6.3-7.7 QD1 LEU 29 - HG3 MET 27 far 0 96 0 - 6.6-7.6 QG2 VAL 69 - HG2 MET 59 far 0 94 0 - 6.6-9.3 QG2 VAL 69 - HG3 MET 76 far 0 82 0 - 8.1-10.4 QG1 VAL 81 - HG2 MET 59 far 0 71 0 - 9.0-11.3 HG13 ILE 38 - HG3 MET 76 far 0 87 0 - 9.1-10.8 QG1 VAL 50 - HG3 MET 27 far 0 99 0 - 9.3-12.1 QG2 ILE 19 - HG3 MET 27 far 0 96 0 - 9.5-10.6 QG2 ILE 19 - HG2 MET 27 far 0 95 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 7581 from cnoeabs.peaks (0.97, 2.10, 17.36 ppm; 2.57 A): 2 out of 7 assignments used, quality = 0.98: QG2 VAL 69 + QE MET 27 OK 93 100 100 93 1.9-2.8 2.1/8615=38, 8608=35...(23) QG1 VAL 69 + QE MET 27 OK 71 83 100 86 2.4-3.4 8615=38, 2.1/8608=28...(16) QD1 LEU 29 - QE MET 27 far 4 76 5 - 3.7-5.2 QG1 VAL 50 - QE MET 27 far 0 87 0 - 6.5-8.1 QG2 ILE 19 - QE MET 27 far 0 76 0 - 6.6-8.1 HG13 ILE 38 - QE MET 27 far 0 90 0 - 6.9-8.1 QG1 VAL 81 - QE MET 27 far 0 95 0 - 8.7-9.6 Violated in 1 structures by 0.00 A. Peak 7582 from cnoeabs.peaks (0.43, 2.10, 17.36 ppm; 3.04 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 57 + QE MET 27 OK 98 100 100 98 2.6-3.3 8336=54, 8614/8615=41...(15) Violated in 14 structures by 0.09 A. Peak 7586 from cnoeabs.peaks (0.99, 4.89, 51.74 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 29 + HA ASN 28 OK 98 100 100 98 4.6-5.4 894/6340=59, 2.1/7622=42...(8) QG2 VAL 69 + HA ASN 28 OK 76 85 100 89 4.3-4.9 7584/2.9=61...(10) Violated in 20 structures by 0.17 A. Peak 7587 from cnoeabs.peaks (0.96, 3.02, 37.41 ppm; 4.78 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 69 + HB2 ASN 28 OK 96 97 100 99 3.9-5.3 2322/8628=62...(12) QG1 VAL 69 + HB2 TYR 60 OK 31 52 80 75 4.9-7.9 8446/6812=33...(7) QG2 VAL 69 - HB2 TYR 60 poor 13 50 25 - 6.1-8.0 QG1 VAL 69 - HB2 ASN 28 far 10 98 10 - 6.1-7.9 QG2 VAL 81 - HB2 TYR 60 far 0 34 0 - 6.6-9.6 QG1 VAL 81 - HB2 TYR 60 far 0 55 0 - 9.2-12.1 QG1 VAL 50 - HB3 ASN 12 far 0 50 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 7588 from cnoeabs.peaks (0.57, 3.02, 37.41 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.87: QG1 VAL 67 + HB2 ASN 28 OK 87 87 100 100 2.0-3.3 8574=78, 7589/1.8=62...(14) QG1 VAL 67 - HB2 TYR 60 far 0 42 0 - 9.0-10.8 QD1 LEU 35 - HB2 ASN 28 far 0 76 0 - 9.1-10.7 QD1 ILE 38 - HB2 TYR 60 far 0 55 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 7589 from cnoeabs.peaks (0.59, 2.75, 37.41 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 67 + HB3 ASN 28 OK 100 100 100 100 1.9-2.7 8564=88, 8574/1.8=75...(14) QD1 LEU 35 - HB3 ASN 28 far 0 99 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7590 from cnoeabs.peaks (0.97, 2.75, 37.41 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 69 + HB3 ASN 28 OK 99 100 100 100 3.3-4.2 7584/6322=73...(10) QG1 VAL 69 + HB3 ASN 28 OK 29 90 35 92 5.6-6.7 4.0/8627=59, ~7587=45...(7) QD1 LEU 29 - HB3 ASN 28 far 0 65 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 7597 from cnoeabs.peaks (5.07, 3.02, 37.41 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA HIS 68 + HB2 ASN 28 OK 99 100 100 100 2.0-4.4 8598=87, 7598/1.8=70...(12) HA HIS 68 - HB2 TYR 60 far 0 54 0 - 10.0-13.3 Violated in 3 structures by 0.05 A. Peak 7598 from cnoeabs.peaks (5.07, 2.75, 37.41 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.99: HA HIS 68 + HB3 ASN 28 OK 99 100 100 99 2.7-4.3 7597/1.8=80...(12) Violated in 2 structures by 0.03 A. Peak 7601 from cnoeabs.peaks (4.32, 2.75, 37.41 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.92: HA MET 27 + HB3 ASN 28 OK 92 97 100 95 4.3-5.5 6314/6322=91...(3) HA VAL 69 - HB3 ASN 28 poor 17 85 20 - 5.7-6.8 Violated in 2 structures by 0.06 A. Peak 7602 from cnoeabs.peaks (4.33, 3.02, 37.41 ppm; 5.18 A): 2 out of 6 assignments used, quality = 1.00: HA MET 27 + HB2 ASN 28 OK 99 100 100 99 4.7-5.8 6314/6321=95...(3) HA VAL 69 + HB2 ASN 28 OK 83 99 85 100 6.0-8.1 3.0/8628=80, ~8627=56...(12) HA VAL 69 - HB2 TYR 60 poor 17 53 55 59 6.0-9.6 8607/8435=29...(5) HA GLU 64 - HB2 TYR 60 far 0 56 0 - 7.1-8.6 HB2 SER 24 - HB2 ASN 28 far 0 63 0 - 7.3-9.4 HA ASP 18 - HB3 ASN 12 far 0 77 0 - 9.6-12.5 Violated in 19 structures by 0.08 A. Peak 7605 from cnoeabs.peaks (8.57, 2.75, 37.41 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: H VAL 69 + HB3 ASN 28 OK 100 100 100 100 3.0-4.2 8627=100, 8628/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 7607 from cnoeabs.peaks (8.57, 1.04, 23.90 ppm; 4.16 A): 2 out of 2 assignments used, quality = 0.99: H VAL 69 + QD2 LEU 29 OK 99 100 100 99 3.8-4.9 6942/7645=76...(9) H LEU 35 + QD2 LEU 29 OK 26 99 30 87 5.1-6.3 6437/7643=46...(8) Violated in 5 structures by 0.04 A. Peak 7608 from cnoeabs.peaks (8.93, 1.04, 23.90 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: H ASN 28 + QD2 LEU 29 OK 100 100 100 100 4.4-4.9 7585=87, 2.9/7622=70...(16) Violated in 0 structures by 0.00 A. Peak 7609 from cnoeabs.peaks (8.56, 1.00, 25.41 ppm; 5.72 A): 2 out of 2 assignments used, quality = 1.00: H VAL 69 + QD1 LEU 29 OK 99 100 100 100 5.8-6.8 9001/3.9=90, 7607/2.1=76...(7) H LEU 35 + QD1 LEU 29 OK 99 100 100 99 5.1-6.3 7694/7638=81...(7) Violated in 0 structures by 0.00 A. Peak 7610 from cnoeabs.peaks (7.62, 1.04, 23.90 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.99: H MET 27 + QD2 LEU 29 OK 99 100 100 99 5.0-5.6 7611/2.1=56...(11) H MET 59 - QD2 LEU 29 far 0 97 0 - 7.9-9.4 Violated in 19 structures by 0.31 A. Peak 7611 from cnoeabs.peaks (7.62, 1.00, 25.41 ppm; 5.93 A): 1 out of 2 assignments used, quality = 0.99: H MET 27 + QD1 LEU 29 OK 99 99 100 100 4.8-5.7 7610/2.1=94...(9) H MET 59 - QD1 LEU 29 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 7612 from cnoeabs.peaks (7.23, 1.04, 23.90 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.91: QE PHE 74 + QD2 LEU 29 OK 91 100 100 92 1.9-2.3 2.2/7613=32, 2.2/7613=31...(14) H ILE 33 - QD2 LEU 29 far 0 65 0 - 4.8-6.5 HD22 ASN 28 - QD2 LEU 29 far 0 78 0 - 5.4-8.5 H ALA 61 - QD2 LEU 29 far 0 65 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 7613 from cnoeabs.peaks (7.16, 1.04, 23.90 ppm; 3.36 A): 2 out of 5 assignments used, quality = 0.98: HZ PHE 74 + QD2 LEU 29 OK 88 97 100 92 2.6-3.9 2.2/7612=65, 8763/2.1=21...(17) QD PHE 74 + QD2 LEU 29 OK 87 96 100 91 2.2-3.8 2.2/7612=65, ~7614=20...(17) H ARG 25 - QD2 LEU 29 far 0 100 0 - 4.9-6.3 QD TYR 60 - QD2 LEU 29 far 0 97 0 - 7.5-8.9 HD2 HIS 23 - QD2 LEU 29 far 0 100 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 7614 from cnoeabs.peaks (7.24, 1.00, 25.41 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 74 + QD1 LEU 29 OK 100 100 100 100 2.3-4.7 7612/2.1=96, 2.2/8763=36...(11) H ILE 33 + QD1 LEU 29 OK 32 73 50 86 4.3-6.7 4.0/7638=63, 4.0/7740=20...(8) HD22 ASN 28 - QD1 LEU 29 far 0 85 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 7615 from cnoeabs.peaks (7.16, 1.00, 25.41 ppm; 4.19 A): 3 out of 5 assignments used, quality = 1.00: H ARG 25 + QD1 LEU 29 OK 97 100 100 97 4.0-4.6 4.3/7623=48, 4.3/7624=45...(13) HZ PHE 74 + QD1 LEU 29 OK 97 99 100 98 4.0-5.1 ~7612=56, 2.2/7614=48...(14) QD PHE 74 + QD1 LEU 29 OK 72 99 75 98 3.6-6.0 ~7612=56, 2.2/7614=48...(15) HD2 HIS 23 - QD1 LEU 29 far 0 100 0 - 8.7-9.8 QD TYR 60 - QD1 LEU 29 far 0 92 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7616 from cnoeabs.peaks (7.26, 1.59, 42.32 ppm; 5.45 A): 2 out of 3 assignments used, quality = 1.00: H ILE 33 + HB3 LEU 29 OK 100 100 100 100 3.7-5.7 6395/7636=84...(9) QE PHE 74 + HB3 LEU 29 OK 78 81 100 97 4.4-5.2 8758/7635=49...(10) HD22 ASN 28 - HB3 LEU 29 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 7617 from cnoeabs.peaks (4.89, 1.85, 42.32 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 28 + HB2 LEU 29 OK 100 100 100 100 4.5-4.7 6340/870=95, 7619/3.0=68...(7) Violated in 0 structures by 0.00 A. Peak 7618 from cnoeabs.peaks (4.89, 1.59, 42.32 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 28 + HB3 LEU 29 OK 100 100 100 100 5.7-5.8 6340/6347=99...(7) Violated in 0 structures by 0.00 A. Peak 7619 from cnoeabs.peaks (4.89, 1.85, 27.00 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 28 + HG LEU 29 OK 100 100 100 100 3.6-4.5 6340/886=97, 7620/2.1=73...(8) Violated in 0 structures by 0.00 A. Peak 7620 from cnoeabs.peaks (4.88, 1.00, 25.41 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.95: HA ASN 28 + QD1 LEU 29 OK 95 95 100 100 4.6-5.4 6340/894=84, 7622/2.1=82...(8) Violated in 1 structures by 0.00 A. Peak 7621 from cnoeabs.peaks (5.26, 1.00, 25.41 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HG SER 24 + QD1 LEU 29 OK 99 99 100 100 2.2-4.3 2.8/7623=89, 2.8/7624=86...(11) Violated in 0 structures by 0.00 A. Peak 7622 from cnoeabs.peaks (4.88, 1.04, 23.90 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.90: HA ASN 28 + QD2 LEU 29 OK 90 90 100 100 4.7-5.2 3.6/6350=83, 7620/2.1=73...(7) Violated in 0 structures by 0.00 A. Peak 7623 from cnoeabs.peaks (4.35, 1.00, 25.41 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.99: HB2 SER 24 + QD1 LEU 29 OK 99 100 100 99 1.9-3.5 1.8/7624=68, 7526=57...(18) HA MET 27 - QD1 LEU 29 far 0 73 0 - 6.1-6.8 HA VAL 69 - QD1 LEU 29 far 0 92 0 - 6.8-8.0 HA ASP 18 - QD1 LEU 29 far 0 99 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 7624 from cnoeabs.peaks (4.06, 1.00, 25.41 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 24 + QD1 LEU 29 OK 100 100 100 100 2.0-4.1 1.8/7623=83, 7528=59...(17) HA ILE 33 - QD1 LEU 29 far 3 60 5 - 5.3-7.5 HA THR 30 - QD1 LEU 29 far 0 60 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 7625 from cnoeabs.peaks (4.34, 1.04, 23.90 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.97: HB2 SER 24 + QD2 LEU 29 OK 87 89 100 98 1.9-2.9 7623/2.1=59, ~7624=41...(20) HA VAL 69 + QD2 LEU 29 OK 72 100 80 91 4.2-5.6 3.0/7645=68, 3.0/7607=40...(7) HA MET 27 - QD2 LEU 29 far 0 96 0 - 5.5-6.1 HA ASP 18 - QD2 LEU 29 far 0 99 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 7626 from cnoeabs.peaks (4.05, 1.04, 23.90 ppm; 4.24 A): 3 out of 4 assignments used, quality = 1.00: HB3 SER 24 + QD2 LEU 29 OK 98 99 100 100 1.9-3.9 7624/2.1=71, ~7623=55...(16) HA THR 30 + QD2 LEU 29 OK 68 81 85 99 5.3-5.9 3.0/6359=68, 3.2/7644=65...(13) HA ILE 33 + QD2 LEU 29 OK 44 81 55 98 5.0-6.5 3.2/7641=61, ~7638=39...(18) HA PHE 74 - QD2 LEU 29 poor 14 68 30 68 5.2-6.5 5.6/7612=37, 3.7/7613=32...(5) Violated in 0 structures by 0.00 A. Peak 7627 from cnoeabs.peaks (2.10, 1.04, 23.90 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.98: QE MET 27 + QD2 LEU 29 OK 96 100 100 96 2.6-3.4 7564/7612=43...(20) HB2 MET 27 + QD2 LEU 29 OK 55 63 100 88 3.9-4.5 4.0/7610=23, 4.2/7608=21...(15) HB ILE 38 - QD2 LEU 29 far 0 99 0 - 6.4-7.4 HB3 GLU 75 - QD2 LEU 29 far 0 93 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 7628 from cnoeabs.peaks (2.54, 1.04, 23.90 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.84: HG2 MET 27 + QD2 LEU 29 OK 68 100 70 97 5.0-6.3 3.3/7627=50, ~7577=39...(10) HG3 MET 27 + QD2 LEU 29 OK 49 100 50 98 5.3-6.3 3.3/7627=50, ~7577=39...(11) HG3 GLU 75 - QD2 LEU 29 far 0 60 0 - 8.2-10.8 HG2 MET 59 - QD2 LEU 29 far 0 99 0 - 9.4-12.7 HG3 MET 76 - QD2 LEU 29 far 0 99 0 - 9.7-11.6 Violated in 20 structures by 0.75 A. Peak 7631 from cnoeabs.peaks (4.03, 1.59, 42.32 ppm; 6.09 A): 2 out of 4 assignments used, quality = 1.00: HA THR 30 + HB3 LEU 29 OK 100 100 100 100 4.5-5.1 3.0/6356=99, ~877=76...(16) HA ILE 33 + HB3 LEU 29 OK 100 100 100 100 4.8-6.6 3.2/7636=94...(16) HA2 GLY 32 - HB3 LEU 29 poor 16 98 25 67 5.7-8.7 3.5/7616=43...(5) HA PHE 74 - HB3 LEU 29 far 0 100 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 7633 from cnoeabs.peaks (0.90, 1.85, 42.32 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 33 + HB2 LEU 29 OK 100 100 100 100 3.9-5.5 7635/1.8=87, 3.3/7634=59...(16) Violated in 12 structures by 0.33 A. Peak 7634 from cnoeabs.peaks (0.67, 1.85, 42.32 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 33 + HB2 LEU 29 OK 100 100 100 100 3.9-5.0 7636/1.8=81, 7638/3.1=75...(16) Violated in 5 structures by 0.05 A. Peak 7635 from cnoeabs.peaks (0.90, 1.59, 42.32 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 33 + HB3 LEU 29 OK 100 100 100 100 2.4-4.0 7633/1.8=65...(22) Violated in 0 structures by 0.00 A. Peak 7636 from cnoeabs.peaks (0.67, 1.59, 42.32 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 33 + HB3 LEU 29 OK 100 100 100 100 2.9-3.6 7634/1.8=74, 7638/3.1=72...(21) Violated in 0 structures by 0.00 A. Peak 7637 from cnoeabs.peaks (0.91, 1.85, 27.00 ppm; 5.22 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 33 + HG LEU 29 OK 100 100 100 100 4.1-5.7 7635/3.0=87, 7633/3.0=81...(16) QD1 LEU 62 - HG LEU 29 far 0 83 0 - 9.0-12.4 Violated in 6 structures by 0.06 A. Peak 7638 from cnoeabs.peaks (0.67, 1.00, 25.41 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 33 + QD1 LEU 29 OK 99 100 100 100 2.3-3.7 7641/2.1=59, 7741=45...(25) Violated in 1 structures by 0.00 A. Peak 7639 from cnoeabs.peaks (0.60, 1.00, 25.41 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 35 + QD1 LEU 29 OK 98 100 100 98 2.0-4.5 8984=60, ~7643=37...(21) QD1 ILE 38 - QD1 LEU 29 far 0 71 0 - 6.5-8.0 QG1 VAL 67 - QD1 LEU 29 far 0 99 0 - 7.2-7.9 Violated in 1 structures by 0.04 A. Peak 7641 from cnoeabs.peaks (0.67, 1.04, 23.90 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 33 + QD2 LEU 29 OK 100 100 100 100 2.4-3.6 7638/2.1=81, 7636/3.1=55...(26) Violated in 0 structures by 0.00 A. Peak 7642 from cnoeabs.peaks (0.59, 1.04, 23.90 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 35 + QD2 LEU 29 OK 99 99 100 100 2.1-4.0 2.1/7643=86, 7639/2.1=86...(18) QD1 ILE 38 + QD2 LEU 29 OK 30 93 45 72 5.4-6.6 7912/7643=54...(6) QG1 VAL 67 - QD2 LEU 29 far 10 100 10 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 7643 from cnoeabs.peaks (0.06, 1.04, 23.90 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 35 + QD2 LEU 29 OK 99 99 100 100 2.2-3.8 7743/7641=56, ~7639=53...(21) Violated in 0 structures by 0.00 A. Peak 7644 from cnoeabs.peaks (1.27, 1.04, 23.90 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.82: QG2 THR 30 + QD2 LEU 29 OK 82 97 100 84 4.0-4.5 4.0/6359=45...(13) QG2 THR 70 - QD2 LEU 29 poor 20 98 20 - 4.8-6.6 HG2 LYS 21 - QD2 LEU 29 far 8 81 10 - 5.0-7.0 QG2 VAL 78 - QD2 LEU 29 far 0 98 0 - 6.9-8.3 HG2 LYS 37 - QD2 LEU 29 far 0 99 0 - 8.1-11.8 Violated in 20 structures by 0.30 A. Peak 7645 from cnoeabs.peaks (1.94, 1.04, 23.90 ppm; 3.13 A): 1 out of 7 assignments used, quality = 0.78: HB VAL 69 + QD2 LEU 29 OK 78 100 100 78 1.9-3.0 2.1/907=28, 9000/3.9=28...(8) HB2 ARG 25 - QD2 LEU 29 far 0 76 0 - 6.6-8.2 HG2 GLU 75 - QD2 LEU 29 far 0 81 0 - 8.1-11.1 QE MET 59 - QD2 LEU 29 far 0 99 0 - 8.7-10.9 HB2 GLU 75 - QD2 LEU 29 far 0 60 0 - 9.0-10.7 HB2 GLU 56 - QD2 LEU 29 far 0 78 0 - 9.1-11.1 HB3 ARG 36 - QD2 LEU 29 far 0 87 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7647 from cnoeabs.peaks (1.09, 4.03, 62.73 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.98: QG1 VAL 53 + HA PHE 74 OK 97 98 100 100 3.1-4.1 8240=85, 8228/2462=66...(16) HG12 ILE 33 + HA THR 30 OK 30 87 35 100 4.9-7.4 ~7646=39, ~7653=35...(30) HG12 ILE 33 - HA PHE 74 far 0 82 0 - 6.6-8.0 QG2 VAL 50 - HA PHE 74 far 0 61 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 7648 from cnoeabs.peaks (0.93, 4.03, 62.73 ppm; 4.52 A): 3 out of 7 assignments used, quality = 0.92: QG1 VAL 69 + HA PHE 74 OK 75 76 100 99 3.1-4.0 8614/8341=65...(18) QD1 ILE 33 + HA THR 30 OK 48 68 70 100 4.7-6.4 7646/3.0=61, ~7656=39...(28) QD1 ILE 33 + HA PHE 74 OK 42 64 100 66 4.5-5.2 7706/3.7=26, 8758/5.6=25...(6) QG2 VAL 81 - HA PHE 74 far 0 96 0 - 6.4-7.4 QG1 VAL 69 - HA THR 30 far 0 81 0 - 6.4-7.5 QG1 VAL 78 - HA PHE 74 far 0 64 0 - 6.5-7.4 QG1 VAL 81 - HA PHE 74 far 0 58 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 7649 from cnoeabs.peaks (0.77, 4.03, 62.73 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 38 + HA PHE 74 OK 97 97 100 100 3.4-4.5 7887/3.0=81, 7888/3.0=71...(28) QD2 LEU 20 + HA PHE 74 OK 93 97 100 96 4.8-5.6 7414/5.6=47...(12) Violated in 0 structures by 0.00 A. Peak 7650 from cnoeabs.peaks (0.57, 4.03, 62.73 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.95: QD1 ILE 38 + HA PHE 74 OK 95 95 100 100 4.0-4.4 8731/3.0=86, 7903/3.0=85...(28) QG1 VAL 67 - HA THR 30 far 4 71 5 - 6.1-8.2 QD1 ILE 38 - HA THR 30 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7653 from cnoeabs.peaks (0.90, 4.12, 69.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.94: QD1 ILE 33 + HB THR 30 OK 94 99 95 100 3.7-5.6 7731=65, 7646/915=59...(22) Violated in 12 structures by 0.49 A. Peak 7654 from cnoeabs.peaks (0.91, 1.28, 21.66 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 33 + QG2 THR 30 OK 100 100 100 100 2.0-3.3 7747=66, 7653/2.1=59...(27) QD1 ILE 33 + QG2 THR 70 OK 67 84 85 93 3.9-5.5 8677/4.0=45, 7747=33...(15) QD1 LEU 41 - QG2 THR 30 far 0 93 0 - 8.5-9.5 QD1 LEU 62 - QG2 THR 70 far 0 58 0 - 8.5-10.4 QD1 LEU 41 - QG2 THR 70 far 0 74 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 7656 from cnoeabs.peaks (1.50, 4.12, 69.70 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 33 + HB THR 30 OK 100 100 100 100 3.0-4.7 2.1/7653=90, 7725=78...(24) Violated in 0 structures by 0.00 A. Peak 7658 from cnoeabs.peaks (1.89, 4.12, 69.70 ppm; 5.37 A): 2 out of 5 assignments used, quality = 0.99: HB ILE 33 + HB THR 30 OK 99 99 100 100 4.2-5.2 3.2/7653=87, 3.0/7656=78...(24) HB2 GLN 71 + HB THR 30 OK 48 95 55 93 6.0-7.4 6962/7677=64...(6) HB3 ARG 66 - HB THR 30 lone 2 68 35 7 6.4-10.1 7663/918=6 HB VAL 67 - HB THR 30 far 0 99 0 - 8.1-9.9 HB3 GLU 72 - HB THR 30 far 0 89 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 7659 from cnoeabs.peaks (1.80, 4.03, 62.62 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.92: HB2 ARG 31 + HA THR 30 OK 75 82 100 91 4.4-5.8 4.0/6366=69, 3.0/912=36...(9) HB3 ARG 31 + HA THR 30 OK 67 82 90 91 4.2-6.0 4.0/6366=69, 3.0/912=36...(9) QE MET 76 - HA PHE 74 far 0 87 0 - 6.6-7.2 HB2 ARG 66 - HA THR 30 far 0 86 0 - 8.8-10.7 HB2 ARG 66 - HA PHE 74 far 0 90 0 - 9.2-13.2 Violated in 13 structures by 0.07 A. Peak 7662 from cnoeabs.peaks (1.80, 1.28, 21.66 ppm; 4.32 A): 3 out of 10 assignments used, quality = 0.98: HB2 ARG 31 + QG2 THR 30 OK 80 97 95 86 3.4-5.8 4.0/6368=50, 7659/3.2=30...(9) HB3 ARG 31 + QG2 THR 30 OK 79 97 95 86 3.8-6.6 4.0/6368=50, 7659/3.2=27...(9) HB2 ARG 66 + QG2 THR 70 OK 62 81 100 76 4.0-5.7 3.7/8655=31, 5.0/8528=30...(7) HB2 ARG 31 - QG2 THR 70 far 8 80 10 - 5.4-8.9 HB3 ARG 31 - QG2 THR 70 far 4 80 5 - 5.7-9.2 HB2 ARG 66 - QG2 THR 30 far 0 99 0 - 6.6-9.5 QE MET 76 - QG2 THR 70 far 0 80 0 - 7.0-9.8 HG2 ARG 63 - QG2 THR 70 far 0 60 0 - 9.0-12.2 HB3 LYS 21 - QG2 THR 30 far 0 100 0 - 9.1-11.4 QE MET 76 - QG2 THR 30 far 0 97 0 - 9.3-11.4 Violated in 1 structures by 0.00 A. Peak 7663 from cnoeabs.peaks (1.89, 1.28, 21.66 ppm; 3.87 A): 4 out of 10 assignments used, quality = 1.00: HB ILE 33 + QG2 THR 30 OK 96 97 100 100 1.9-3.9 6394/7733=53...(24) HB2 GLN 71 + QG2 THR 30 OK 71 97 95 77 3.8-5.7 6962/6960=22...(10) HB3 ARG 66 + QG2 THR 70 OK 34 58 85 70 3.2-6.3 3.7/8655=24, 5.0/8528=23...(7) HB2 GLN 71 + QG2 THR 70 OK 34 80 55 77 5.2-5.6 6962/4.0=51...(8) HB3 ARG 66 - QG2 THR 30 far 4 76 5 - 5.2-9.9 HB ILE 33 - QG2 THR 70 far 0 78 0 - 5.5-6.9 HB3 GLU 72 - QG2 THR 70 far 0 74 0 - 5.7-6.3 HB VAL 67 - QG2 THR 30 far 0 98 0 - 6.8-10.0 HB3 GLU 72 - QG2 THR 30 far 0 93 0 - 7.1-8.4 HB VAL 67 - QG2 THR 70 far 0 81 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 7664 from cnoeabs.peaks (2.08, 1.28, 21.66 ppm; 5.59 A): 3 out of 5 assignments used, quality = 0.73: HB2 GLU 72 + QG2 THR 70 OK 41 51 100 81 4.4-5.4 4.6/8947=45, 8679/4.0=40 HB2 GLU 72 + QG2 THR 30 OK 39 68 95 61 6.1-7.3 4.0/8714=36, 4.6/8947=24 QE MET 27 + QG2 THR 30 OK 24 83 40 72 6.8-7.7 7627/7644=31...(6) QE MET 27 - QG2 THR 70 far 3 64 5 - 7.0-7.7 HB3 ARG 65 - QG2 THR 70 far 0 71 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 7665 from cnoeabs.peaks (1.50, 1.28, 21.66 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.99: HG13 ILE 33 + QG2 THR 30 OK 98 98 100 100 1.9-3.2 7656/2.1=54, 2.1/7747=53...(26) HG13 ILE 33 + QG2 THR 70 OK 70 81 95 92 4.0-5.7 7698/4.0=36, 7748=31...(13) Violated in 0 structures by 0.00 A. Peak 7666 from cnoeabs.peaks (2.89, 1.28, 21.66 ppm; 3.51 A): 5 out of 10 assignments used, quality = 0.96: HB2 HIS 68 + QG2 THR 70 OK 60 85 100 71 3.0-4.5 8593=26, 1.8/8593=21...(12) HB3 ASP 73 + QG2 THR 70 OK 54 84 100 64 4.1-5.0 8742/4.0=33...(6) HB3 HIS 68 + QG2 THR 70 OK 51 85 85 70 3.1-5.2 8593=25, 1.8/8593=21...(11) HB3 HIS 68 + QG2 THR 30 OK 38 100 45 84 2.3-6.9 7667/2.1=24, 7669/4.0=19...(13) HB2 HIS 68 + QG2 THR 30 OK 33 100 40 84 2.8-6.8 7667/2.1=24, ~7667=17...(13) HB3 ASP 73 - QG2 THR 30 far 0 100 0 - 5.2-6.8 HE3 LYS 37 - QG2 THR 30 far 0 92 0 - 8.2-12.6 HE2 LYS 21 - QG2 THR 30 far 0 73 0 - 9.0-11.7 HE3 LYS 37 - QG2 THR 70 far 0 73 0 - 9.3-12.6 HB2 CYS 54 - QG2 THR 30 far 0 78 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 7667 from cnoeabs.peaks (2.89, 4.12, 69.70 ppm; 4.30 A): 2 out of 3 assignments used, quality = 0.99: HB3 HIS 68 + HB THR 30 OK 89 100 95 93 3.1-5.8 8585=34, 7669/915=32...(12) HB2 HIS 68 + HB THR 30 OK 88 100 95 93 2.5-5.9 8585=34, 1.8/8585=31...(12) HB3 ASP 73 - HB THR 30 far 0 100 0 - 6.2-8.4 Violated in 0 structures by 0.00 A. Peak 7668 from cnoeabs.peaks (2.89, 4.03, 62.73 ppm; 3.96 A): 3 out of 8 assignments used, quality = 1.00: HB3 ASP 73 + HA PHE 74 OK 96 97 100 99 3.9-4.4 7023/3.0=56...(12) HB3 HIS 68 + HA THR 30 OK 90 100 95 94 2.3-5.7 3.9/7674=37, 7669/3.0=31...(14) HB2 HIS 68 + HA THR 30 OK 85 100 90 95 2.3-6.3 3.9/7674=37, 8586=29...(14) HB2 CYS 54 - HA PHE 74 far 0 73 0 - 5.9-8.1 HB3 ASP 73 - HA THR 30 far 0 100 0 - 8.3-9.5 HG3 MET 42 - HA PHE 74 far 0 69 0 - 8.8-11.7 HE3 LYS 37 - HA PHE 74 far 0 87 0 - 8.8-11.8 HE2 LYS 80 - HA PHE 74 far 0 84 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 7670 from cnoeabs.peaks (7.26, 1.28, 21.66 ppm; 4.42 A): 2 out of 7 assignments used, quality = 1.00: H ILE 33 + QG2 THR 30 OK 100 100 100 100 1.9-4.0 7733=97, 6395/7736=57...(11) QE PHE 74 + QG2 THR 30 OK 24 81 40 73 5.3-6.9 7612/7644=29...(11) H ILE 33 - QG2 THR 70 poor 17 85 20 - 5.6-7.5 QE PHE 74 - QG2 THR 70 far 0 62 0 - 6.2-8.1 HD22 ASN 28 - QG2 THR 70 far 0 84 0 - 7.1-10.1 HD22 ASN 28 - QG2 THR 30 far 0 100 0 - 7.7-10.4 HE ARG 63 - QG2 THR 70 far 0 81 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 7671 from cnoeabs.peaks (6.81, 1.28, 21.66 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.91: HD2 HIS 68 + QG2 THR 30 OK 77 100 85 91 4.2-8.0 7674/3.2=61, 8604=41...(6) HD2 HIS 68 + QG2 THR 70 OK 59 85 90 77 1.9-6.3 8604=41, 3.9/8593=22...(6) HD21 ASN 28 - QG2 THR 70 far 0 58 0 - 6.5-10.3 HD21 ASN 28 - QG2 THR 30 far 0 76 0 - 6.9-10.5 Violated in 7 structures by 0.16 A. Peak 7673 from cnoeabs.peaks (6.80, 4.12, 69.70 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.91: HD2 HIS 68 + HB THR 30 OK 91 93 100 98 3.1-7.2 7674/3.0=82, 7671/2.1=46...(5) Violated in 4 structures by 0.10 A. Peak 7674 from cnoeabs.peaks (6.81, 4.03, 62.73 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.81: HD2 HIS 68 + HA THR 30 OK 81 100 90 90 2.1-6.6 7673/3.0=40, 7671/3.2=37...(7) HD21 ASN 28 - HA THR 30 far 3 68 5 - 5.5-9.9 Violated in 9 structures by 0.43 A. Peak 7676 from cnoeabs.peaks (8.55, 1.28, 21.66 ppm; 4.81 A): 3 out of 4 assignments used, quality = 0.97: H VAL 69 + QG2 THR 30 OK 85 93 95 96 3.9-6.4 8633/4.0=58, 8629=43...(15) H VAL 69 + QG2 THR 70 OK 71 74 100 95 4.3-4.9 8629=48, 3.0/8652=45...(11) H LEU 35 + QG2 THR 30 OK 42 95 60 73 5.8-8.1 7694/7736=48...(5) H LEU 35 - QG2 THR 70 far 0 76 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7677 from cnoeabs.peaks (9.12, 4.12, 69.70 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H GLN 71 + HB THR 30 OK 100 100 100 100 3.8-5.6 3.6/9019=85...(9) Violated in 1 structures by 0.01 A. Peak 7680 from cnoeabs.peaks (8.68, 1.79, 29.70 ppm; 5.80 A): 2 out of 2 assignments used, quality = 0.98: H GLY 32 + HB3 ARG 31 OK 85 85 100 100 2.3-4.4 4.7=100 H GLY 32 + HB2 ARG 31 OK 85 85 100 100 2.6-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 7683 from cnoeabs.peaks (7.27, 3.19, 43.54 ppm; 5.22 A): 1 out of 5 assignments used, quality = 1.00: * HE ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.3-2.9 2.9=100 H ILE 33 - HD3 ARG 31 poor 19 75 25 - 5.7-8.1 H ILE 33 - HD2 ARG 31 poor 9 76 40 29 5.7-7.9 7713/5.4=28 HD22 ASN 28 - HD2 ARG 31 far 0 71 0 - 7.7-15.0 HD22 ASN 28 - HD3 ARG 31 far 0 70 0 - 8.4-15.1 Violated in 0 structures by 0.00 A. Peak 7686 from cnoeabs.peaks (0.95, 1.78, 29.34 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.97: QG1 VAL 81 + HB3 GLU 49 OK 94 95 100 100 2.1-4.0 8897=92, 8889/3.0=60...(13) QG2 VAL 81 + HB3 GLU 49 OK 44 98 45 99 4.4-6.3 2.1/8897=73, ~8889=38...(13) QG2 VAL 69 - HB2 ARG 31 far 0 35 0 - 9.6-11.4 QG1 VAL 69 - HB2 ARG 31 far 0 61 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 7688 from cnoeabs.peaks (1.79, 4.02, 45.18 ppm; 5.48 A): 2 out of 5 assignments used, quality = 1.00: HB3 ARG 31 + HA2 GLY 32 OK 98 100 100 98 4.0-5.9 6381/3.0=42, ~960=40...(10) HB2 ARG 31 + HA2 GLY 32 OK 98 100 100 98 4.9-6.0 6380/3.0=42, ~960=40...(10) HG2 PRO 11 - HA3 GLY 44 far 5 94 5 - 5.8-17.6 HB3 GLU 49 - HA3 GLY 44 far 0 93 0 - 7.8-9.5 HB2 LYS 84 - HA3 GLY 44 far 0 86 0 - 8.6-18.2 Violated in 0 structures by 0.00 A. Peak 7689 from cnoeabs.peaks (1.78, 3.78, 45.18 ppm; 5.61 A): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 31 + HA3 GLY 32 OK 98 100 100 99 3.7-6.2 6380/3.0=43, 7688/1.8=42...(9) HB2 ARG 31 + HA3 GLY 32 OK 98 100 100 99 4.7-6.0 6380/3.0=43, 7688/1.8=42...(9) Violated in 0 structures by 0.00 A. Peak 7693 from cnoeabs.peaks (8.18, 1.90, 37.79 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: H THR 30 + HB ILE 33 OK 100 100 100 100 2.6-3.8 7646/3.2=89...(21) HE22 GLN 71 + HB ILE 33 OK 24 100 25 97 6.4-8.3 8666/4.4=58, 7695/2.1=37...(14) H SER 24 - HB ILE 33 far 0 95 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 7694 from cnoeabs.peaks (8.56, 0.67, 17.08 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: H LEU 35 + QG2 ILE 33 OK 100 100 100 100 2.0-2.9 6436/7737=69, 7777=65...(15) H VAL 69 - QG2 ILE 33 far 0 100 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 7695 from cnoeabs.peaks (8.17, 0.67, 17.08 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: HE22 GLN 71 + QG2 ILE 33 OK 98 100 100 99 4.2-6.2 8666/6404=62...(16) H THR 30 + QG2 ILE 33 OK 98 98 100 100 3.5-4.5 7646/3.3=87...(22) H SER 24 - QG2 ILE 33 far 5 100 5 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 7696 from cnoeabs.peaks (9.12, 1.11, 28.83 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: H GLN 71 + HG12 ILE 33 OK 100 100 100 100 3.1-4.4 8676=96, 8677/2.1=93...(21) Violated in 0 structures by 0.00 A. Peak 7697 from cnoeabs.peaks (8.17, 1.11, 28.83 ppm; 5.13 A): 2 out of 8 assignments used, quality = 1.00: H THR 30 + HG12 ILE 33 OK 100 100 100 100 2.3-5.6 7646/2.1=99, 7693/3.0=54...(18) HE22 GLN 71 + HG12 ILE 33 OK 75 100 75 100 3.6-8.0 8666/6405=54...(16) H GLY 52 - HG13 ILE 19 far 0 75 0 - 8.0-10.5 H SER 24 - HG13 ILE 19 far 0 94 0 - 8.4-9.3 H VAL 53 - HG13 ILE 19 far 0 95 0 - 9.1-11.1 H VAL 53 - HG3 ARG 16 far 0 77 0 - 9.3-12.7 H SER 24 - HG12 ILE 33 far 0 98 0 - 9.4-11.7 H GLY 52 - HG3 ARG 16 far 0 58 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 7698 from cnoeabs.peaks (9.12, 1.51, 28.83 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H GLN 71 + HG13 ILE 33 OK 100 100 100 100 2.3-5.1 8678=97, 8677/2.1=96...(20) Violated in 1 structures by 0.01 A. Peak 7699 from cnoeabs.peaks (8.53, 1.51, 28.83 ppm; 6.01 A): 1 out of 1 assignment used, quality = 0.94: H GLU 72 + HG13 ILE 33 OK 94 95 100 100 5.0-7.4 8717/2.1=86, 3.6/7726=82...(7) Violated in 3 structures by 0.19 A. Peak 7700 from cnoeabs.peaks (8.18, 1.51, 28.83 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: H THR 30 + HG13 ILE 33 OK 100 100 100 100 2.2-4.4 7646/2.1=99, 915/7656=69...(20) HE22 GLN 71 + HG13 ILE 33 OK 55 100 55 99 4.9-7.8 8666/6406=57...(14) H SER 24 - HG13 ILE 33 far 0 95 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 7701 from cnoeabs.peaks (9.12, 0.91, 13.91 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: H GLN 71 + QD1 ILE 33 OK 100 100 100 100 3.0-3.9 8677=100, 3.0/8682=69...(20) Violated in 0 structures by 0.00 A. Peak 7702 from cnoeabs.peaks (8.17, 0.91, 13.91 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: H THR 30 + QD1 ILE 33 OK 100 100 100 100 2.3-4.1 7646=100, 915/7653=50...(25) HE22 GLN 71 + QD1 ILE 33 OK 71 100 75 95 3.5-6.4 4.6/7729=35, 5.4/8682=32...(16) H GLY 52 - QD1 ILE 19 far 0 36 0 - 6.2-8.1 H VAL 53 - QD1 ILE 19 far 0 50 0 - 6.7-8.7 H SER 24 - QD1 ILE 33 far 0 98 0 - 7.2-8.2 H SER 24 - QD1 ILE 19 far 0 49 0 - 8.2-8.8 H VAL 53 - QD1 ILE 33 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 7703 from cnoeabs.peaks (8.34, 0.91, 13.91 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.93: H LEU 29 + QD1 ILE 33 OK 93 99 95 100 5.3-6.9 6347/7635=81...(6) H ALA 57 - QD1 ILE 33 far 0 76 0 - 7.3-8.6 Violated in 19 structures by 0.59 A. Peak 7704 from cnoeabs.peaks (8.55, 0.91, 13.91 ppm; 5.47 A): 3 out of 3 assignments used, quality = 0.99: H LEU 35 + QD1 ILE 33 OK 93 93 100 100 3.0-5.1 7777/3.3=81, 4.7/7746=69...(13) H VAL 69 + QD1 ILE 33 OK 82 92 100 89 4.6-6.6 8633/7646=73...(7) H ASN 12 + QD1 ILE 19 OK 23 50 65 72 5.0-8.6 7251/7277=61...(5) Violated in 0 structures by 0.00 A. Peak 7705 from cnoeabs.peaks (8.55, 1.11, 28.83 ppm; 5.99 A): 3 out of 5 assignments used, quality = 0.96: H LEU 35 + HG12 ILE 33 OK 93 93 100 100 3.9-6.6 7777/3.2=88, 4.6/6405=76...(12) H VAL 69 + HG12 ILE 33 OK 28 92 40 75 5.4-8.9 7704/2.1=37...(6) H ASN 12 + HG3 ARG 16 OK 22 77 60 47 5.6-8.9 4.3/8566=40, 6012/3.0=9 H ASN 12 - HG13 ILE 19 far 5 95 5 - 7.5-12.0 H LEU 35 - HG3 ARG 16 far 0 70 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 7706 from cnoeabs.peaks (7.15, 0.91, 13.91 ppm; 3.61 A): 3 out of 9 assignments used, quality = 0.97: QD PHE 74 + QD1 ILE 33 OK 93 99 100 94 1.9-2.9 8662/8682=40...(15) HZ PHE 74 + QD1 ILE 33 OK 40 99 55 73 4.1-5.6 2.2/8758=39, 7708/3.3=15...(9) HD2 HIS 23 + QD1 ILE 19 OK 35 52 90 74 4.4-5.3 7379/3.2=54, 7378/4.1=31...(5) QD TYR 60 - QD1 ILE 33 far 0 90 0 - 7.4-8.7 H ARG 25 - QD1 ILE 33 far 0 100 0 - 7.9-9.0 QD PHE 74 - QD1 ILE 19 far 0 50 0 - 8.4-10.2 HZ PHE 74 - QD1 ILE 19 far 0 51 0 - 8.7-10.4 H ARG 25 - QD1 ILE 19 far 0 52 0 - 9.6-10.2 HD2 HIS 23 - QD1 ILE 33 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7707 from cnoeabs.peaks (7.15, 1.51, 28.83 ppm; 6.37 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 74 + HG13 ILE 33 OK 100 100 100 100 3.9-5.0 ~8758=81, 8662/7726=80...(15) HZ PHE 74 + HG13 ILE 33 OK 49 100 50 99 6.4-9.1 ~8758=81, ~1036=38...(10) H ARG 25 - HG13 ILE 33 far 0 97 0 - 8.6-13.1 QD TYR 60 - HG13 ILE 33 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7708 from cnoeabs.peaks (7.16, 0.67, 17.08 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.99: QD PHE 74 + QG2 ILE 33 OK 96 97 100 99 3.7-4.8 8662/8697=52...(14) HZ PHE 74 + QG2 ILE 33 OK 70 98 75 95 5.1-6.8 ~8758=39, 2.2/1012=38...(11) H ARG 25 - QG2 ILE 33 far 0 100 0 - 6.9-9.0 QD TYR 60 - QG2 ILE 33 far 0 95 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 7709 from cnoeabs.peaks (7.16, 1.11, 28.83 ppm; 5.45 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 74 + HG12 ILE 33 OK 97 97 100 100 3.6-4.9 8662/8681=67, ~8758=64...(16) HD2 HIS 23 + HG13 ILE 19 OK 97 97 100 99 4.5-6.2 7379/3.1=95, 7378/329=76...(5) HZ PHE 74 - HG12 ILE 33 far 10 98 10 - 6.0-8.5 HD2 HIS 23 - HG3 ARG 16 far 0 80 0 - 7.7-11.2 QD PHE 74 - HG3 ARG 16 far 0 75 0 - 8.9-12.1 H ARG 25 - HG13 ILE 19 far 0 97 0 - 9.8-11.0 H ARG 25 - HG12 ILE 33 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 7714 from cnoeabs.peaks (4.11, 1.90, 37.79 ppm; 5.05 A): 2 out of 3 assignments used, quality = 0.98: HB THR 30 + HB ILE 33 OK 96 96 100 100 4.2-5.2 7653/3.2=77, 7656/3.0=68...(24) HA ARG 31 + HB ILE 33 OK 64 99 90 72 4.3-6.9 7713/6394=45...(5) HA ASP 73 - HB ILE 33 far 0 96 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 7715 from cnoeabs.peaks (3.82, 0.67, 17.08 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 71 + QG2 ILE 33 OK 97 97 100 100 4.0-4.7 8697=94, 8682/3.3=76...(30) HA3 GLY 58 - QG2 ILE 33 far 0 78 0 - 9.4-11.5 Violated in 1 structures by 0.00 A. Peak 7716 from cnoeabs.peaks (3.75, 0.67, 17.08 ppm; 4.56 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 35 + QG2 ILE 33 OK 100 100 100 100 3.2-4.2 1070/7743=80...(13) HA3 GLY 32 + QG2 ILE 33 OK 57 65 100 88 5.1-5.9 3.5/6395=78, 1.8/1013=21...(5) HA ARG 36 - QG2 ILE 33 far 0 99 0 - 6.4-7.1 HA GLU 75 - QG2 ILE 33 far 0 65 0 - 7.6-8.9 HA ALA 57 - QG2 ILE 33 far 0 100 0 - 8.8-10.3 HA ILE 19 - QG2 ILE 33 far 0 90 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 7717 from cnoeabs.peaks (3.80, 4.03, 61.08 ppm; 5.23 A): 2 out of 2 assignments used, quality = 0.93: HA3 GLY 32 + HA ILE 33 OK 78 78 100 100 4.5-4.9 4.9=100 HA GLN 71 + HA ILE 33 OK 68 68 100 100 3.4-4.7 3.0/7721=84, 7715/3.2=63...(14) Violated in 0 structures by 0.00 A. Peak 7718 from cnoeabs.peaks (2.99, 4.03, 61.08 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASN 34 + HA ILE 33 OK 97 97 100 99 4.1-4.7 6409/6402=84, 7763=80...(4) Violated in 1 structures by 0.00 A. Peak 7719 from cnoeabs.peaks (2.59, 4.03, 61.08 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASN 34 + HA ILE 33 OK 99 100 100 99 4.2-5.0 6410/6402=88...(4) HG3 GLU 75 - HA ILE 33 far 0 78 0 - 7.4-10.8 Violated in 1 structures by 0.01 A. Peak 7720 from cnoeabs.peaks (2.46, 4.03, 61.08 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLN 71 + HA ILE 33 OK 97 98 100 99 4.5-6.3 3.0/7721=86, 3.0/8672=59...(11) Violated in 11 structures by 0.21 A. Peak 7721 from cnoeabs.peaks (2.34, 4.03, 61.08 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HB3 GLN 71 + HA ILE 33 OK 99 99 100 100 2.1-3.5 7729/1002=51, 8674=47...(15) Violated in 0 structures by 0.00 A. Peak 7725 from cnoeabs.peaks (4.13, 1.51, 28.83 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.99: HB THR 30 + HG13 ILE 33 OK 99 99 100 100 3.0-4.7 7656=99, 7653/2.1=91...(24) HA ARG 31 - HG13 ILE 33 poor 18 96 30 64 6.1-7.6 7713/6397=29...(5) HA ASP 73 - HG13 ILE 33 far 0 99 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 7726 from cnoeabs.peaks (3.82, 1.51, 28.83 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 71 + HG13 ILE 33 OK 99 99 100 100 2.4-4.8 8682/2.1=96, 8680=92...(25) HA3 GLY 58 - HG13 ILE 33 far 0 85 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 7727 from cnoeabs.peaks (2.34, 1.51, 28.83 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: HB3 GLN 71 + HG13 ILE 33 OK 99 99 100 100 2.8-5.6 7729/2.1=91, 7293/1.8=84...(23) Violated in 3 structures by 0.03 A. Peak 7728 from cnoeabs.peaks (3.83, 0.91, 13.91 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 71 + QD1 ILE 33 OK 100 100 100 100 1.9-3.1 8682=100, 3.0/8677=58...(26) HA3 GLY 58 - QD1 ILE 33 far 0 97 0 - 7.1-9.1 HA3 GLY 52 - QD1 ILE 19 far 0 37 0 - 8.1-10.1 HA THR 55 - QD1 ILE 33 far 0 97 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 7729 from cnoeabs.peaks (2.34, 0.91, 13.91 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLN 71 + QD1 ILE 33 OK 97 97 100 100 2.6-4.2 3.0/8682=79...(23) HG2 GLU 14 - QD1 ILE 19 far 0 25 0 - 7.2-10.2 HG3 GLU 14 - QD1 ILE 19 far 0 25 0 - 7.5-9.9 HG2 MET 76 - QD1 ILE 33 far 0 63 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 7731 from cnoeabs.peaks (4.11, 0.91, 13.91 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.94: HB THR 30 + QD1 ILE 33 OK 91 96 95 100 3.7-5.6 7653=94, 915/7646=61...(22) HA3 GLY 47 + QD1 ILE 19 OK 34 36 100 95 2.1-4.3 1.8/8092=67, 8095=57...(11) HA ARG 31 - QD1 ILE 33 far 0 99 0 - 5.8-8.0 HA ASP 73 - QD1 ILE 33 far 0 96 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 7732 from cnoeabs.peaks (4.12, 0.67, 17.08 ppm; 5.49 A): 2 out of 3 assignments used, quality = 0.99: HB THR 30 + QG2 ILE 33 OK 98 98 100 100 5.4-6.1 2.1/7736=93, 7653/3.3=87...(23) HA ARG 31 + QG2 ILE 33 OK 61 100 80 76 4.9-7.6 7713/6395=45...(4) HA ASP 73 - QG2 ILE 33 far 0 98 0 - 8.7-9.5 Violated in 2 structures by 0.01 A. Peak 7734 from cnoeabs.peaks (1.28, 4.03, 61.08 ppm; 5.57 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 30 + HA ILE 33 OK 100 100 100 100 2.2-4.8 7733/3.0=91, 7736/3.2=82...(19) QG2 THR 70 + HA ILE 33 OK 68 76 100 89 5.4-7.1 7654/1002=35...(9) HG2 LYS 37 - HA ILE 33 poor 20 99 20 - 6.3-9.6 QG2 VAL 78 - HA ILE 33 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 7735 from cnoeabs.peaks (1.28, 1.90, 37.79 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 30 + HB ILE 33 OK 100 100 100 100 1.9-3.9 7733/6394=72...(25) QG2 THR 70 + HB ILE 33 OK 39 85 55 84 5.5-6.9 7665/3.0=30, 7654/3.2=29...(10) HG2 LYS 37 - HB ILE 33 far 0 100 0 - 8.6-11.8 QG2 VAL 78 - HB ILE 33 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7736 from cnoeabs.peaks (1.29, 0.67, 17.08 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 30 + QG2 ILE 33 OK 99 99 100 100 3.2-4.7 7733/6395=69...(28) QG2 THR 70 - QG2 ILE 33 poor 17 68 25 - 5.9-7.0 HG2 LYS 37 - QG2 ILE 33 far 15 97 15 - 5.7-8.7 QG2 VAL 78 - QG2 ILE 33 far 0 99 0 - 7.0-8.2 Violated in 1 structures by 0.00 A. Peak 7737 from cnoeabs.peaks (1.41, 0.67, 17.08 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.95: HG LEU 35 + QG2 ILE 33 OK 95 96 100 100 1.9-3.6 2.1/7743=72, 7781=71...(17) QB ALA 61 - QG2 ILE 33 far 0 93 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 7738 from cnoeabs.peaks (1.59, 0.67, 17.08 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: HB3 LEU 29 + QG2 ILE 33 OK 100 100 100 100 2.9-3.6 7636=71, 3.1/7638=59...(21) HB3 LEU 35 + QG2 ILE 33 OK 96 97 100 99 3.8-4.9 3.1/7743=63, 3.0/7737=63...(16) HG12 ILE 38 + QG2 ILE 33 OK 42 68 100 61 4.1-5.3 1.8/7741=19...(10) HG3 LYS 21 + QG2 ILE 33 OK 36 100 50 73 4.8-6.2 2.9/7751=50...(5) HD2 LYS 37 - QG2 ILE 33 far 0 100 0 - 6.3-8.8 HG3 ARG 31 - QG2 ILE 33 far 0 65 0 - 6.5-9.6 HG LEU 20 - QG2 ILE 33 far 0 63 0 - 7.0-9.0 HD3 LYS 37 - QG2 ILE 33 far 0 87 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 7739 from cnoeabs.peaks (1.59, 1.90, 37.79 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 29 + HB ILE 33 OK 100 100 100 100 2.5-3.9 7636/2.1=83, 7635/3.2=75...(21) HG3 ARG 31 - HB ILE 33 far 0 65 0 - 6.4-9.1 HB3 LEU 35 - HB ILE 33 far 0 97 0 - 6.9-8.4 HG12 ILE 38 - HB ILE 33 far 0 68 0 - 7.1-8.3 HG3 LYS 21 - HB ILE 33 far 0 100 0 - 7.7-9.7 HD2 LYS 37 - HB ILE 33 far 0 100 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 7740 from cnoeabs.peaks (1.02, 1.90, 37.79 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 29 + HB ILE 33 OK 85 85 100 100 3.2-4.7 7641/2.1=71, ~7638=61...(22) QD1 LEU 29 + HB ILE 33 OK 78 78 100 100 3.1-5.5 7638/2.1=71, 3.1/7739=60...(21) HG13 ILE 38 - HB ILE 33 far 0 60 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 7741 from cnoeabs.peaks (1.01, 0.67, 17.08 ppm; 3.37 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 29 + QG2 ILE 33 OK 94 95 100 99 2.3-3.7 7638=70, 2.1/7641=48...(25) QD2 LEU 29 + QG2 ILE 33 OK 62 63 100 99 2.4-3.6 2.1/7638=57, 3.1/7636=36...(24) HG13 ILE 38 + QG2 ILE 33 OK 42 83 80 64 4.0-5.1 7914/7743=21...(13) QG1 VAL 50 - QG2 ILE 33 far 0 87 0 - 7.3-8.9 QG2 ILE 19 - QG2 ILE 33 far 0 95 0 - 8.4-9.9 HG13 ILE 22 - QG2 ILE 33 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 7742 from cnoeabs.peaks (0.07, 1.90, 37.79 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + HB ILE 33 OK 100 100 100 100 3.9-6.5 7743/2.1=100...(17) Violated in 2 structures by 0.05 A. Peak 7743 from cnoeabs.peaks (0.07, 0.67, 17.08 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 35 + QG2 ILE 33 OK 99 100 100 99 1.8-3.9 2.1/7737=62, 7793/3.3=40...(23) Violated in 2 structures by 0.03 A. Peak 7744 from cnoeabs.peaks (0.07, 1.11, 28.83 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 35 + HG12 ILE 33 OK 100 100 100 100 3.1-5.7 7793/2.1=84, 7743/3.2=79...(18) QD2 LEU 35 - HG3 ARG 16 far 0 79 0 - 6.8-10.8 QD2 LEU 35 - HG13 ILE 19 far 0 97 0 - 8.5-10.8 Violated in 5 structures by 0.15 A. Peak 7745 from cnoeabs.peaks (0.07, 1.51, 28.83 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 35 + HG13 ILE 33 OK 90 100 90 100 3.5-6.6 7793/2.1=88, 7743/3.2=85...(17) Violated in 4 structures by 0.27 A. Peak 7746 from cnoeabs.peaks (0.06, 0.91, 13.91 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 35 + QD1 ILE 33 OK 97 97 100 100 1.8-4.1 7793=90, 7743/3.3=66...(23) QD2 LEU 35 - QD1 ILE 19 far 0 47 0 - 6.9-9.6 Violated in 1 structures by 0.00 A. Peak 7747 from cnoeabs.peaks (1.29, 0.91, 13.91 ppm; 3.64 A): 2 out of 7 assignments used, quality = 0.99: QG2 THR 30 + QD1 ILE 33 OK 99 99 100 100 2.0-3.3 2.1/7653=57, 7654=52...(27) QG2 THR 70 + QD1 ILE 33 OK 49 68 80 91 3.9-5.5 4.0/8677=41, 7654=35...(14) HD2 LYS 51 - QD1 ILE 19 far 4 43 10 - 5.0-9.4 HD3 LYS 51 - QD1 ILE 19 far 2 44 5 - 4.0-8.8 HG2 LYS 37 - QD1 ILE 33 far 0 97 0 - 5.6-9.0 QG2 VAL 78 - QD1 ILE 33 far 0 99 0 - 5.9-7.4 QG2 VAL 78 - QD1 ILE 19 far 0 50 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 7748 from cnoeabs.peaks (1.27, 1.51, 28.83 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 30 + HG13 ILE 33 OK 97 97 100 100 1.9-3.2 2.1/7656=72, ~7653=59...(26) QG2 THR 70 + HG13 ILE 33 OK 95 99 100 96 4.0-5.7 4.0/7698=50, 7665=40...(13) HG2 LYS 21 - HG13 ILE 33 far 0 83 0 - 7.3-10.7 HG2 LYS 37 - HG13 ILE 33 far 0 99 0 - 7.7-11.8 QG2 VAL 78 - HG13 ILE 33 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 7749 from cnoeabs.peaks (1.01, 1.51, 28.83 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.89: QD2 LEU 29 + HG13 ILE 33 OK 73 73 100 100 2.0-5.3 7641/3.2=46, ~7638=41...(22) QD1 LEU 29 + HG13 ILE 33 OK 57 89 65 100 3.0-6.9 7638/3.2=62, ~7635=40...(21) HG13 ILE 38 - HG13 ILE 33 far 7 73 10 - 5.7-6.9 Violated in 6 structures by 0.11 A. Peak 7751 from cnoeabs.peaks (1.81, 0.67, 17.08 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: HB2 ARG 36 - QG2 ILE 33 far 12 81 15 - 5.8-8.0 HB3 LYS 21 - QG2 ILE 33 poor 5 90 25 23 5.2-7.0 7786/9056=13, 2.9/7738=10 HB3 ARG 31 - QG2 ILE 33 far 0 73 0 - 6.7-8.5 HB2 ARG 31 - QG2 ILE 33 far 0 73 0 - 6.7-8.8 HG2 ARG 25 - QG2 ILE 33 far 0 97 0 - 6.8-10.9 HG3 ARG 25 - QG2 ILE 33 far 0 95 0 - 7.5-11.2 Violated in 20 structures by 0.78 A. Peak 7754 from cnoeabs.peaks (8.17, 2.98, 38.06 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HB2 ASN 34 OK 100 100 100 100 2.4-4.3 1.7/7757=97, 8692=97...(10) H THR 30 - HB2 ASN 34 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 7755 from cnoeabs.peaks (8.17, 2.59, 38.06 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HB3 ASN 34 OK 100 100 100 100 2.6-5.2 1.7/7760=97, 8692/1.8=95...(9) H THR 30 - HB3 ASN 34 far 0 98 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 7757 from cnoeabs.peaks (6.51, 2.98, 38.06 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 71 + HB2 ASN 34 OK 99 99 100 100 1.9-5.3 8694=95, 7760/1.8=71...(9) Violated in 1 structures by 0.04 A. Peak 7758 from cnoeabs.peaks (7.19, 2.98, 38.06 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: H LYS 37 + HB2 ASN 34 OK 100 100 100 100 3.5-5.3 7859=97, 7759/1.8=86...(9) Violated in 0 structures by 0.00 A. Peak 7759 from cnoeabs.peaks (7.19, 2.59, 38.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: H LYS 37 + HB3 ASN 34 OK 100 100 100 100 2.9-5.0 7859/1.8=91, 7858=73...(9) Violated in 0 structures by 0.00 A. Peak 7760 from cnoeabs.peaks (6.51, 2.59, 38.06 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 71 + HB3 ASN 34 OK 100 100 100 100 2.1-4.4 8694/1.8=86, 8693=80...(9) Violated in 0 structures by 0.00 A. Peak 7763 from cnoeabs.peaks (4.03, 2.98, 38.06 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 33 + HB2 ASN 34 OK 100 100 100 100 4.1-4.7 7718=97, 6402/6409=92...(4) HA2 GLY 32 - HB2 ASN 34 far 10 97 10 - 5.9-7.9 HA PHE 74 - HB2 ASN 34 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 7764 from cnoeabs.peaks (4.03, 2.59, 38.06 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 33 + HB3 ASN 34 OK 100 100 100 100 4.2-5.0 7719=100, 6402/6410=96 HA2 GLY 32 + HB3 ASN 34 OK 47 97 85 57 5.5-7.7 4.9/7719=57 HA PHE 74 - HB3 ASN 34 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 7767 from cnoeabs.peaks (1.65, 2.98, 38.06 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.96: HB3 LYS 37 + HB2 ASN 34 OK 87 92 95 100 2.8-6.0 7768/1.8=42, 4.0/7859=39...(21) HB2 LYS 37 + HB2 ASN 34 OK 69 87 80 99 3.9-7.2 4.0/7859=39, 7835=37...(21) HG3 ARG 31 - HB2 ASN 34 far 0 60 0 - 9.2-13.8 HD2 LYS 21 - HB2 ASN 34 far 0 78 0 - 9.6-12.4 Violated in 6 structures by 0.16 A. Peak 7768 from cnoeabs.peaks (1.65, 2.59, 38.06 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.94: HB3 LYS 37 + HB3 ASN 34 OK 87 92 95 100 2.5-6.7 7767/1.8=46, 4.0/7759=39...(20) HB2 LYS 37 + HB3 ASN 34 OK 56 87 65 99 3.6-7.0 4.0/7759=39, 7767/1.8=36...(20) HG3 ARG 31 - HB3 ASN 34 far 0 60 0 - 8.3-14.0 HD2 LYS 21 - HB3 ASN 34 far 0 78 0 - 9.8-12.1 Violated in 18 structures by 0.41 A. Peak 7778 from cnoeabs.peaks (0.73, 3.75, 56.62 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 17 + HA LEU 35 OK 100 100 100 100 3.5-4.4 7320/3.0=68, 7813/3.6=54...(22) QD1 LEU 20 + HA LEU 35 OK 93 95 100 99 2.9-5.1 7439/1100=51...(25) QD1 ILE 22 - HA LEU 35 far 0 71 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7779 from cnoeabs.peaks (0.73, 1.06, 41.37 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 17 + HB2 LEU 35 OK 97 97 100 100 1.9-3.3 7320=97, 7328/3.1=40...(22) QD1 LEU 20 + HB2 LEU 35 OK 68 99 70 98 2.6-5.3 7439/3.1=43, 8970/1.8=40...(31) Violated in 0 structures by 0.00 A. Peak 7780 from cnoeabs.peaks (0.73, 1.58, 41.37 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 20 + HB3 LEU 35 OK 99 99 100 99 2.5-3.9 8970=54, 7439/3.1=43...(36) QD1 LEU 17 + HB3 LEU 35 OK 97 97 100 100 1.9-3.3 7320/1.8=71, 7321=50...(26) Violated in 0 structures by 0.00 A. Peak 7781 from cnoeabs.peaks (0.68, 1.42, 26.30 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 33 + HG LEU 35 OK 99 99 100 100 1.9-3.6 7737=94, 7743/2.1=81...(17) Violated in 0 structures by 0.00 A. Peak 7782 from cnoeabs.peaks (0.74, 0.07, 20.80 ppm; 3.30 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QD2 LEU 35 OK 93 98 95 99 2.9-4.8 7328/2.1=47, 7320/3.1=47...(26) QD2 LEU 20 + QD2 LEU 35 OK 84 85 100 99 1.9-3.9 7438=55, 2.1/7439=48...(38) QG2 ILE 38 + QD2 LEU 35 OK 79 83 100 96 2.6-4.1 3.2/7912=34, 7911=33...(21) QD1 LEU 20 + QD2 LEU 35 OK 70 71 100 99 2.5-4.5 2.1/7438=53, 7439=41...(33) QD1 ILE 22 - QD2 LEU 35 far 0 95 0 - 6.6-8.3 HG3 LYS 51 - QD2 LEU 35 far 0 87 0 - 9.2-12.5 HG2 LYS 51 - QD2 LEU 35 far 0 85 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 7783 from cnoeabs.peaks (0.74, 0.60, 25.39 ppm; 3.49 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QD1 LEU 35 OK 100 100 100 100 2.6-4.2 2.1/7784=61, 7328=61...(31) QD1 LEU 20 + QD1 LEU 35 OK 84 89 95 99 2.1-5.1 7439/2.1=50, ~7438=35...(40) QD2 LEU 20 + QD1 LEU 35 OK 61 65 95 98 2.1-5.1 7438/2.1=39, 3.1/7434=35...(36) QG2 ILE 38 + QD1 LEU 35 OK 35 63 60 94 3.0-5.7 7911/2.1=28, ~7910=27...(21) QD1 ILE 22 - QD1 LEU 35 far 0 81 0 - 5.5-6.6 HG3 LYS 51 - QD1 LEU 35 far 0 68 0 - 8.4-12.4 HG2 LYS 51 - QD1 LEU 35 far 0 65 0 - 9.2-13.3 Violated in 1 structures by 0.01 A. Peak 7784 from cnoeabs.peaks (0.88, 0.60, 25.39 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.42: QD2 LEU 17 + QD1 LEU 35 OK 42 60 70 99 3.9-5.9 2.1/7328=59, 2.1/8981=54...(23) QD1 LEU 41 - QD1 LEU 35 far 0 81 0 - 6.0-8.3 QD1 ILE 19 - QD1 LEU 35 far 0 95 0 - 6.8-8.8 QD2 LEU 41 - QD1 LEU 35 far 0 99 0 - 7.9-10.0 Violated in 20 structures by 1.14 A. Peak 7785 from cnoeabs.peaks (1.25, 0.60, 25.39 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 21 + QD1 LEU 35 OK 100 100 100 100 1.9-3.3 7463=97, 432/7458=51...(22) QG2 VAL 78 - QD1 LEU 35 far 3 60 5 - 4.9-7.7 QG2 THR 30 - QD1 LEU 35 far 0 57 0 - 5.7-7.3 HG2 LYS 37 - QD1 LEU 35 far 0 65 0 - 6.7-10.2 QG2 THR 70 - QD1 LEU 35 far 0 97 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 7786 from cnoeabs.peaks (1.79, 0.60, 25.39 ppm; 4.90 A): 2 out of 5 assignments used, quality = 1.00: HB3 LYS 21 + QD1 LEU 35 OK 100 100 100 100 2.5-4.0 2.9/7785=84, 3.0/7458=83...(24) HG2 ARG 25 + QD1 LEU 35 OK 28 100 65 44 4.9-8.8 431/7458=15, 4.8/7808=14...(4) HG3 ARG 25 - QD1 LEU 35 poor 19 100 45 42 5.5-8.9 4.8/7808=14...(4) HB3 ARG 31 - QD1 LEU 35 far 0 98 0 - 9.5-12.2 HB2 ARG 31 - QD1 LEU 35 far 0 98 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 7787 from cnoeabs.peaks (1.99, 0.60, 25.39 ppm; 4.27 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 20 + QD1 LEU 35 OK 100 100 100 100 1.9-4.2 1.8/7434=67, 7432/2.1=54...(37) HB2 LYS 21 + QD1 LEU 35 OK 97 97 100 100 3.6-4.1 2.9/7785=70, 3.0/7458=69...(21) HB ILE 19 - QD1 LEU 35 far 0 97 0 - 5.9-8.1 HG12 ILE 19 - QD1 LEU 35 far 0 97 0 - 7.4-9.1 HB2 GLU 75 - QD1 LEU 35 far 0 83 0 - 8.1-10.8 HG2 GLU 75 - QD1 LEU 35 far 0 63 0 - 8.4-11.9 HB2 GLU 14 - QD1 LEU 35 far 0 100 0 - 9.0-10.7 HG2 GLU 13 - QD1 LEU 35 far 0 73 0 - 9.0-13.4 HB2 GLU 13 - QD1 LEU 35 far 0 95 0 - 9.5-13.7 HB3 HIS 4 - QD1 LEU 35 far 0 90 0 - 9.9-25.7 Violated in 0 structures by 0.00 A. Peak 7788 from cnoeabs.peaks (1.99, 0.07, 20.80 ppm; 4.85 A): 2 out of 9 assignments used, quality = 0.99: HB2 LEU 20 + QD2 LEU 35 OK 97 97 100 100 2.2-4.4 1.8/7436=85, 7432=84...(30) HB2 LYS 21 + QD2 LEU 35 OK 75 100 75 100 4.6-6.6 ~7785=55, ~7463=54...(18) HB ILE 19 - QD2 LEU 35 far 10 100 10 - 6.2-9.1 HG2 GLU 75 - QD2 LEU 35 far 4 78 5 - 5.8-9.8 HB2 GLU 75 - QD2 LEU 35 far 0 93 0 - 6.4-8.7 HG12 ILE 19 - QD2 LEU 35 far 0 100 0 - 7.8-10.2 HG2 GLU 13 - QD2 LEU 35 far 0 87 0 - 8.3-14.2 HB2 GLU 13 - QD2 LEU 35 far 0 99 0 - 8.9-14.4 HB2 GLU 14 - QD2 LEU 35 far 0 100 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 7789 from cnoeabs.peaks (2.10, 0.07, 20.80 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: HB ILE 38 + QD2 LEU 35 OK 100 100 100 100 2.4-3.9 7910=79, 2.1/7911=73...(18) QE MET 27 + QD2 LEU 35 OK 81 98 100 83 4.9-5.8 7564/7804=49...(7) HB3 GLU 75 - QD2 LEU 35 far 5 99 5 - 6.0-7.8 HB2 MET 27 - QD2 LEU 35 far 0 78 0 - 6.5-7.6 HB2 LEU 41 - QD2 LEU 35 far 0 99 0 - 6.9-8.4 HB3 GLU 13 - QD2 LEU 35 far 0 87 0 - 8.5-14.6 Violated in 0 structures by 0.00 A. Peak 7790 from cnoeabs.peaks (1.99, 1.06, 41.37 ppm; 5.77 A): 2 out of 9 assignments used, quality = 1.00: HB2 LYS 21 + HB2 LEU 35 OK 99 99 100 100 5.0-6.7 ~7785=60, ~7463=59...(21) HB2 LEU 20 + HB2 LEU 35 OK 98 98 100 100 2.8-5.6 7432/3.1=79, ~7436=69...(26) HB ILE 19 - HB2 LEU 35 far 5 99 5 - 7.0-9.7 HG12 ILE 19 - HB2 LEU 35 far 0 100 0 - 8.9-11.0 HG2 GLU 13 - HB2 LEU 35 far 0 85 0 - 8.9-14.6 HB2 GLU 14 - HB2 LEU 35 far 0 100 0 - 9.4-11.2 HG2 GLU 75 - HB2 LEU 35 far 0 76 0 - 9.4-13.4 HB2 GLU 13 - HB2 LEU 35 far 0 99 0 - 9.5-15.0 HB2 GLU 75 - HB2 LEU 35 far 0 92 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 7792 from cnoeabs.peaks (0.97, 3.75, 56.62 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.88: HG13 ILE 38 + HA LEU 35 OK 88 89 100 100 2.4-3.1 3.0/1074=70, 7892=70...(14) QD1 LEU 29 - HA LEU 35 far 7 73 10 - 5.6-7.2 QG1 VAL 50 - HA LEU 35 far 0 85 0 - 6.5-8.0 QG1 VAL 69 - HA LEU 35 far 0 85 0 - 6.5-7.7 QG2 VAL 69 - HA LEU 35 far 0 100 0 - 8.6-9.8 QG2 ILE 19 - HA LEU 35 far 0 73 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 7793 from cnoeabs.peaks (0.89, 0.07, 20.80 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.95: QD1 ILE 33 + QD2 LEU 35 OK 95 95 100 100 1.8-4.1 7746=91, 3.3/7743=68...(24) QD1 LEU 41 - QD2 LEU 35 poor 20 100 20 - 5.5-6.5 QG1 VAL 78 - QD2 LEU 35 far 0 95 0 - 6.3-8.3 QD1 ILE 19 - QD2 LEU 35 far 0 99 0 - 6.9-9.6 QD2 LEU 41 - QD2 LEU 35 far 0 71 0 - 7.2-8.4 QD1 LEU 62 - QD2 LEU 35 far 0 99 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 7794 from cnoeabs.peaks (0.85, 1.06, 41.37 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 17 + HB2 LEU 35 OK 99 99 100 100 3.4-5.1 2.1/7320=100, 7327=80...(23) QD2 LEU 41 - HB2 LEU 35 far 0 90 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 7795 from cnoeabs.peaks (0.87, 1.58, 41.37 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.68: QD2 LEU 17 + HB3 LEU 35 OK 68 68 100 100 3.5-5.5 7784/3.1=87, ~7320=83...(24) QD1 LEU 41 - HB3 LEU 35 far 0 73 0 - 6.8-8.4 QD1 ILE 19 - HB3 LEU 35 far 0 90 0 - 7.9-9.4 QD2 LEU 41 - HB3 LEU 35 far 0 100 0 - 8.4-10.3 Violated in 4 structures by 0.05 A. Peak 7798 from cnoeabs.peaks (3.62, 0.60, 25.39 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA LYS 21 + QD1 LEU 35 OK 100 100 100 100 1.8-2.7 7458=100, 432/7785=48...(24) HA ILE 38 - QD1 LEU 35 far 0 99 0 - 5.4-7.8 HA ILE 22 - QD1 LEU 35 far 0 99 0 - 5.8-6.6 HA2 GLY 47 - QD1 LEU 35 far 0 60 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 7799 from cnoeabs.peaks (2.90, 0.60, 25.39 ppm; 6.04 A): 2 out of 6 assignments used, quality = 1.00: HE2 LYS 21 + QD1 LEU 35 OK 99 99 100 100 2.7-4.9 3.6/7785=94, 1.8/7474=84...(18) HB2 CYS 54 + QD1 LEU 35 OK 21 100 90 24 4.5-8.4 8271/7783=9, 8257/7808=7...(4) HB3 ASP 73 - QD1 LEU 35 far 9 95 10 - 7.3-9.3 HE3 LYS 37 - QD1 LEU 35 far 0 100 0 - 9.0-11.3 HB2 HIS 68 - QD1 LEU 35 far 0 90 0 - 9.4-11.9 HB3 HIS 68 - QD1 LEU 35 far 0 89 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 7800 from cnoeabs.peaks (4.06, 0.60, 25.39 ppm; 5.44 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 24 + QD1 LEU 35 OK 100 100 100 100 2.5-4.6 7529=94, 2.8/7802=86...(13) HA ILE 33 + QD1 LEU 35 OK 69 73 95 100 5.4-7.0 ~7743=68, ~7737=65...(11) HA PHE 74 - QD1 LEU 35 poor 15 60 25 - 5.5-8.1 HA THR 30 - QD1 LEU 35 far 0 73 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 7801 from cnoeabs.peaks (4.35, 0.60, 25.39 ppm; 5.49 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 18 + QD1 LEU 35 OK 99 100 100 100 4.6-5.8 6175/7456=50...(13) HB2 SER 24 + QD1 LEU 35 OK 99 99 100 100 3.1-4.9 2.8/7802=87, 1.8/7529=86...(12) HA VAL 69 - QD1 LEU 35 far 0 95 0 - 8.3-9.3 HA MET 27 - QD1 LEU 35 far 0 78 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 7802 from cnoeabs.peaks (5.27, 0.60, 25.39 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.98: HG SER 24 + QD1 LEU 35 OK 98 100 100 98 2.4-4.2 8975/7458=62...(7) Violated in 0 structures by 0.00 A. Peak 7803 from cnoeabs.peaks (8.17, 0.07, 20.80 ppm; 5.22 A): 3 out of 6 assignments used, quality = 1.00: H SER 24 + QD2 LEU 35 OK 98 100 100 98 4.0-6.6 7524/2.1=69...(9) HE22 GLN 71 + QD2 LEU 35 OK 86 98 90 97 3.9-7.2 8709/7912=70...(10) H THR 30 + QD2 LEU 35 OK 75 95 80 99 5.0-7.2 7646/7746=72...(11) H HIS 23 - QD2 LEU 35 poor 15 60 25 - 4.8-7.5 H VAL 53 - QD2 LEU 35 far 0 100 0 - 7.8-9.8 H GLY 52 - QD2 LEU 35 far 0 60 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 7804 from cnoeabs.peaks (7.22, 0.07, 20.80 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.92: QE PHE 74 + QD2 LEU 35 OK 92 93 100 99 2.1-3.7 7612/7643=62...(13) HE ARG 16 - QD2 LEU 35 far 0 100 0 - 7.7-11.3 H ALA 61 - QD2 LEU 35 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 7805 from cnoeabs.peaks (7.16, 0.07, 20.80 ppm; 4.15 A): 3 out of 6 assignments used, quality = 0.99: QD PHE 74 + QD2 LEU 35 OK 91 93 100 98 2.2-3.7 2.2/7804=63...(15) HZ PHE 74 + QD2 LEU 35 OK 88 95 100 93 2.9-4.4 2.2/7804=63...(14) H LYS 37 + QD2 LEU 35 OK 41 63 75 87 5.1-6.1 4.6/7908=37, 6461/5.0=28...(12) H ARG 25 - QD2 LEU 35 far 5 100 5 - 5.2-7.8 HD2 HIS 23 - QD2 LEU 35 far 0 100 0 - 6.9-9.2 QD TYR 60 - QD2 LEU 35 far 0 98 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 7806 from cnoeabs.peaks (6.76, 0.07, 20.80 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H ILE 38 + QD2 LEU 35 OK 100 100 100 100 4.1-5.2 7908=99, 1073/1070=85...(16) Violated in 0 structures by 0.00 A. Peak 7807 from cnoeabs.peaks (8.16, 0.60, 25.39 ppm; 5.43 A): 3 out of 6 assignments used, quality = 1.00: H SER 24 + QD1 LEU 35 OK 100 100 100 100 4.1-5.1 7524=89, 7512/7802=80...(15) H THR 30 + QD1 LEU 35 OK 76 90 95 89 6.0-7.6 6358/7639=59...(6) H HIS 23 + QD1 LEU 35 OK 55 68 100 80 4.8-6.0 4.6/7524=52...(6) HE22 GLN 71 - QD1 LEU 35 poor 14 96 25 60 5.6-8.6 7803/2.1=27...(4) H VAL 53 - QD1 LEU 35 far 0 100 0 - 7.9-10.8 H ALA 15 - QD1 LEU 35 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 7808 from cnoeabs.peaks (7.16, 0.60, 25.39 ppm; 5.57 A): 3 out of 5 assignments used, quality = 1.00: H ARG 25 + QD1 LEU 35 OK 99 100 100 99 5.2-6.3 7515/7802=70...(9) HZ PHE 74 + QD1 LEU 35 OK 96 98 100 97 2.9-4.9 ~7804=72, 7805/2.1=39...(14) QD PHE 74 + QD1 LEU 35 OK 94 97 100 96 3.4-5.3 ~7804=72, 7805/2.1=41...(14) HD2 HIS 23 - QD1 LEU 35 poor 6 100 20 28 5.6-8.5 9018/7524=11...(6) QD TYR 60 - QD1 LEU 35 far 0 95 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 7809 from cnoeabs.peaks (8.14, 3.75, 56.62 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.95: H ALA 39 + HA LEU 35 OK 95 96 100 100 3.8-4.4 6500/1073=72...(19) H SER 24 - HA LEU 35 far 0 63 0 - 8.6-10.0 H HIS 23 - HA LEU 35 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 7810 from cnoeabs.peaks (7.18, 3.75, 56.62 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: H LYS 37 + HA LEU 35 OK 100 100 100 100 3.8-4.4 6461/3.6=89...(16) HD2 HIS 23 - HA LEU 35 far 0 65 0 - 9.9-11.9 H ARG 25 - HA LEU 35 far 0 63 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 7811 from cnoeabs.peaks (5.26, 0.07, 20.80 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.95: HG SER 24 + QD2 LEU 35 OK 95 96 100 100 2.8-5.3 7802/2.1=92...(7) Violated in 0 structures by 0.00 A. Peak 7814 from cnoeabs.peaks (1.16, 3.75, 59.95 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 17 + HA ARG 36 OK 98 98 100 100 2.7-4.4 3.1/7815=90...(17) HG3 ARG 16 - HA ARG 36 poor 8 68 30 39 6.2-8.9 7941/1338=36, 225/7336=3 QG2 VAL 53 - HA ARG 36 far 0 100 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 7815 from cnoeabs.peaks (0.85, 3.75, 59.95 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 17 + HA ARG 36 OK 100 100 100 100 1.9-3.2 2.1/7816=60, 7325/3.0=51...(24) QD2 LEU 41 - HA ARG 36 far 0 83 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 7816 from cnoeabs.peaks (0.73, 3.75, 59.95 ppm; 3.32 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 17 + HA ARG 36 OK 99 99 100 100 1.9-2.5 2.1/7815=54, 7338=49...(25) QD1 LEU 20 + HA ARG 36 OK 32 97 40 83 4.1-5.6 7443/1338=37...(16) QD1 ILE 22 - HA ARG 36 far 0 63 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 7817 from cnoeabs.peaks (0.85, 1.83, 28.29 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 17 + HB2 ARG 36 OK 100 100 100 100 2.2-4.1 7325=100, 2.1/7322=77...(19) QD2 LEU 41 - HB2 ARG 36 far 0 83 0 - 8.0-10.4 QD2 LEU 62 - HB3 GLU 56 far 0 74 0 - 9.7-10.8 QD2 LEU 41 - HB3 GLU 56 far 0 68 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 7818 from cnoeabs.peaks (0.74, 1.83, 28.29 ppm; 5.27 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 17 + HB2 ARG 36 OK 100 100 100 100 3.2-4.0 7322=99, 2.1/7325=96...(18) QD1 LEU 20 + HB2 ARG 36 OK 24 89 40 67 5.9-7.4 7816/3.0=23, 301/7325=23...(7) QD2 LEU 20 - HB3 GLU 56 poor 16 53 30 - 6.6-9.4 QG2 ILE 38 - HB3 GLU 56 far 5 50 10 - 6.5-8.6 QD2 LEU 20 - HB2 ARG 36 far 0 65 0 - 6.9-9.3 QG2 ILE 38 - HB2 ARG 36 far 0 63 0 - 7.6-8.2 HG2 LYS 51 - HB3 GLU 56 far 0 53 0 - 7.7-13.0 HG3 LYS 51 - HB3 GLU 56 far 0 55 0 - 8.1-13.2 QD1 LEU 20 - HB3 GLU 56 far 0 74 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 7819 from cnoeabs.peaks (1.14, 1.83, 28.29 ppm; 5.51 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 55 + HB3 GLU 56 OK 88 88 100 100 4.8-5.5 4.0/6736=85, 8291/3.0=76...(14) QG2 VAL 53 + HB3 GLU 56 OK 82 82 100 100 4.3-6.6 3.2/1774=86, ~1841=58...(20) HB2 LEU 17 + HB2 ARG 36 OK 81 81 100 100 4.1-6.8 3.1/7325=89, 3.1/7322=87...(15) HG3 ARG 16 - HB2 ARG 36 far 0 93 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 7820 from cnoeabs.peaks (0.86, 1.92, 28.29 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 17 + HB3 ARG 36 OK 97 97 100 100 3.6-5.0 7325/1.8=86, 7815/3.0=76...(20) QD2 LEU 41 - HB3 ARG 36 far 0 96 0 - 7.5-9.5 QD2 LEU 62 - HB2 GLU 56 far 0 87 0 - 9.7-10.1 QD2 LEU 41 - HB2 GLU 56 far 0 84 0 - 9.8-11.8 Violated in 3 structures by 0.03 A. Peak 7821 from cnoeabs.peaks (0.74, 1.92, 28.29 ppm; 5.61 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 17 + HB3 ARG 36 OK 100 100 100 100 4.1-4.6 7322/1.8=99, 2.1/7820=95...(22) QD1 LEU 20 + HB3 ARG 36 OK 30 81 50 74 6.5-7.8 7417/7877=32...(8) QD2 LEU 20 - HB3 ARG 36 far 4 76 5 - 7.0-9.2 QG2 ILE 38 - HB2 GLU 56 far 3 61 5 - 7.1-8.7 QG2 ILE 38 - HB3 ARG 36 far 0 73 0 - 7.4-7.8 QD2 LEU 20 - HB2 GLU 56 far 0 64 0 - 7.6-9.1 HG2 LYS 51 - HB2 GLU 56 far 0 64 0 - 9.2-13.0 QD1 LEU 20 - HB2 GLU 56 far 0 68 0 - 9.3-11.4 HG3 LYS 51 - HB2 GLU 56 far 0 66 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 7822 from cnoeabs.peaks (0.85, 1.54, 27.23 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 17 + HG3 ARG 36 OK 99 99 100 100 1.9-4.7 7325/3.0=62, 7815/3.9=56...(18) QD2 LEU 17 + HG2 ARG 36 OK 94 99 95 100 1.9-5.8 7325/3.0=62, 7815/3.9=56...(18) QD2 LEU 62 - HG3 ARG 65 far 8 80 10 - 5.4-8.5 QD2 LEU 62 - HG2 ARG 65 far 0 78 0 - 6.1-7.9 QD2 LEU 41 - HG3 ARG 36 far 0 90 0 - 8.3-11.2 QD2 LEU 41 - HG2 ARG 36 far 0 90 0 - 8.3-11.1 Violated in 1 structures by 0.01 A. Peak 7824 from cnoeabs.peaks (0.84, 3.06, 42.51 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 17 + HD2 ARG 36 OK 99 99 100 100 2.1-5.7 7825/1.8=80, 7325/3.6=70...(12) Violated in 3 structures by 0.06 A. Peak 7825 from cnoeabs.peaks (0.84, 3.21, 42.51 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 17 + HD3 ARG 36 OK 99 99 100 100 1.9-5.1 7824/1.8=80, 7325/3.6=70...(12) Violated in 1 structures by 0.01 A. Peak 7826 from cnoeabs.peaks (0.74, 3.21, 42.51 ppm; 6.43 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + HD3 ARG 36 OK 100 100 100 100 2.1-5.8 2.1/7825=99, 7322/3.6=95...(13) QD1 LEU 20 - HD3 ARG 36 far 13 89 15 - 5.9-9.0 QD2 LEU 20 - HD3 ARG 36 far 7 65 10 - 7.0-10.8 QG2 ILE 38 - HD3 ARG 36 far 3 63 5 - 7.6-9.9 QD1 ILE 22 - HD3 ARG 36 far 0 81 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 7828 from cnoeabs.peaks (0.74, 1.54, 27.23 ppm; 4.77 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 17 + HG2 ARG 36 OK 100 100 100 100 2.5-5.3 7322/3.0=75, 7813/4.9=56...(20) QD1 LEU 17 + HG3 ARG 36 OK 100 100 100 100 3.4-5.2 7322/3.0=75, 7813/4.9=56...(20) QD1 LEU 20 - HG2 ARG 36 far 4 87 5 - 5.8-8.5 QD1 LEU 20 - HG3 ARG 36 far 0 87 0 - 6.5-8.1 QD2 LEU 20 - HG2 ARG 36 far 0 68 0 - 6.8-9.7 QD2 LEU 20 - HG3 ARG 36 far 0 68 0 - 7.2-9.3 QG2 ILE 38 - HG2 ARG 36 far 0 65 0 - 7.8-9.2 QG2 ILE 38 - HG3 ARG 36 far 0 65 0 - 8.0-9.0 QD1 ILE 22 - HG2 ARG 36 far 0 83 0 - 9.5-13.5 QD1 ILE 22 - HG3 ARG 36 far 0 83 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 7831 from cnoeabs.peaks (0.57, 1.66, 32.01 ppm; 6.12 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 38 + HB3 LYS 37 OK 100 100 100 100 3.2-5.4 6499/4.1=92...(19) QD1 ILE 38 + HB2 LYS 37 OK 99 99 100 100 4.4-5.2 6499/4.1=92, 7899/3.0=48...(18) QD1 LEU 35 - HB3 LYS 37 far 7 65 10 - 6.8-9.1 QD1 LEU 35 - HB2 LYS 37 far 0 65 0 - 7.9-9.4 QD1 LEU 35 - HB2 LYS 51 far 0 32 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 7834 from cnoeabs.peaks (0.88, 2.84, 41.84 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 41 + HE2 LYS 37 OK 93 98 100 95 2.4-5.5 7861/1.8=39, 7980/3.0=31...(16) QD1 LEU 41 + HE2 LYS 37 OK 83 87 100 95 2.0-4.3 7986/3.9=38, 7861/1.8=36...(16) QD1 ILE 33 - HE2 LYS 37 far 0 60 0 - 5.8-10.7 QG1 VAL 78 - HE2 LYS 37 far 0 60 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 7835 from cnoeabs.peaks (2.97, 1.66, 32.01 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB2 ASN 34 + HB3 LYS 37 OK 95 100 95 100 2.8-6.0 7767=51, 1.8/7768=44...(21) HB2 ASN 34 + HB2 LYS 37 OK 94 100 95 100 3.9-7.2 7767/1.8=47, 7859/4.0=43...(21) HE2 LYS 26 - HB2 LYS 51 far 0 57 0 - 8.5-15.5 HD2 ARG 16 - HB2 LYS 37 far 0 86 0 - 9.5-14.3 HE3 LYS 26 - HB2 LYS 51 far 0 54 0 - 9.8-16.2 HD2 ARG 16 - HB3 LYS 37 far 0 87 0 - 9.9-14.6 Violated in 4 structures by 0.09 A. Peak 7839 from cnoeabs.peaks (7.70, 1.28, 24.78 ppm; 6.13 A): 1 out of 1 assignment used, quality = 0.65: HD21 ASN 34 + HG2 LYS 37 OK 65 65 100 100 3.7-7.3 1.7/7774=91, ~7773=86...(12) Violated in 10 structures by 0.48 A. Peak 7844 from cnoeabs.peaks (7.72, 1.66, 32.01 ppm; 5.24 A): 2 out of 2 assignments used, quality = 0.99: HD21 ASN 34 + HB3 LYS 37 OK 91 96 95 100 3.0-6.8 7775/3.0=66, ~7773=56...(18) HD21 ASN 34 + HB2 LYS 37 OK 86 95 90 100 3.1-6.8 7775/3.0=66, ~7773=56...(18) Violated in 0 structures by 0.00 A. Peak 7845 from cnoeabs.peaks (7.70, 1.36, 24.78 ppm; 6.01 A): 1 out of 1 assignment used, quality = 0.43: HD21 ASN 34 + HG3 LYS 37 OK 43 65 65 100 3.5-7.8 1.7/7773=98, 7839/1.8=81...(13) Violated in 10 structures by 0.75 A. Peak 7846 from cnoeabs.peaks (6.51, 1.61, 28.90 ppm; 5.54 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HD3 LYS 37 OK 100 100 100 100 3.8-5.3 1.7/7851=54, ~8690=49...(12) HE21 GLN 71 + HD2 LYS 37 OK 75 76 100 99 2.4-5.1 7850/5.7=47, 8687/3.5=46...(11) Violated in 0 structures by 0.00 A. Peak 7847 from cnoeabs.peaks (6.51, 1.66, 32.01 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HB3 LYS 37 OK 100 100 100 100 1.9-4.6 1.7/8689=53, 8687=50...(16) HE21 GLN 71 + HB2 LYS 37 OK 99 100 100 99 3.1-4.6 8687=50, 8687/1.8=46...(16) Violated in 0 structures by 0.00 A. Peak 7848 from cnoeabs.peaks (6.99, 1.66, 32.01 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: HD22 ASN 34 + HB3 LYS 37 OK 97 97 100 100 2.2-5.8 7773/3.0=62, 7774/3.0=55...(18) HD22 ASN 34 + HB2 LYS 37 OK 87 96 90 100 2.4-6.8 7773/3.0=62, 7774/3.0=55...(18) H MET 42 - HB2 LYS 37 far 0 98 0 - 7.7-9.2 H MET 42 - HB3 LYS 37 far 0 98 0 - 8.0-9.3 Violated in 3 structures by 0.02 A. Peak 7849 from cnoeabs.peaks (7.00, 1.28, 24.78 ppm; 6.50 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 34 + HG2 LYS 37 OK 100 100 100 100 2.5-7.4 7773/1.8=100, 7774=93...(13) H MET 42 - HG2 LYS 37 far 0 100 0 - 8.5-9.8 Violated in 2 structures by 0.05 A. Peak 7851 from cnoeabs.peaks (8.17, 1.61, 28.90 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.99: HE22 GLN 71 + HD3 LYS 37 OK 97 98 100 99 3.7-5.2 8690/1.8=53, 8689/3.5=47...(15) HE22 GLN 71 + HD2 LYS 37 OK 70 72 100 98 2.0-5.4 8689/3.5=47, 8690=43...(12) Violated in 0 structures by 0.00 A. Peak 7852 from cnoeabs.peaks (6.98, 1.36, 24.78 ppm; 5.71 A): 1 out of 2 assignments used, quality = 0.83: HD22 ASN 34 + HG3 LYS 37 OK 83 87 95 100 2.1-8.0 1.7/7775=92, 7773=86...(12) H MET 42 - HG3 LYS 37 poor 9 90 30 34 7.0-9.6 6557/7986=19, 1421/7862=17 Violated in 12 structures by 0.55 A. Peak 7853 from cnoeabs.peaks (6.76, 1.36, 24.78 ppm; 6.17 A): 1 out of 1 assignment used, quality = 1.00: H ILE 38 + HG3 LYS 37 OK 100 100 100 100 1.9-4.5 6478/6473=97, 6489=58...(13) Violated in 0 structures by 0.00 A. Peak 7854 from cnoeabs.peaks (7.46, 3.94, 57.97 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.87: H LEU 41 + HA LYS 37 OK 87 87 100 100 4.3-4.9 6533=87, 6537/6520=73...(14) H LEU 41 - HA LEU 17 far 0 66 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 7861 from cnoeabs.peaks (0.88, 2.90, 41.84 ppm; 4.13 A): 2 out of 10 assignments used, quality = 0.99: QD2 LEU 41 + HE3 LYS 37 OK 91 97 100 93 3.6-5.6 7834/1.8=41, 7980/3.0=32...(13) QD1 LEU 41 + HE3 LYS 37 OK 84 89 100 94 3.4-4.7 7986/3.9=39, 7834/1.8=36...(15) QD1 ILE 33 - HE3 LYS 37 far 0 63 0 - 6.5-9.9 QD1 ILE 33 - HE2 LYS 21 far 0 36 0 - 6.8-9.4 QD1 ILE 19 - HE2 LYS 21 far 0 64 0 - 7.4-9.9 QG1 VAL 78 - HE3 LYS 37 far 0 63 0 - 7.6-8.5 QD1 LEU 62 - HE2 LYS 80 far 0 98 0 - 8.0-12.4 QG1 VAL 78 - HE3 LYS 80 far 0 53 0 - 8.7-10.1 QG1 VAL 78 - HE2 LYS 80 far 0 62 0 - 8.8-10.1 QD1 LEU 62 - HE3 LYS 80 far 0 90 0 - 9.0-12.7 Violated in 1 structures by 0.01 A. Peak 7862 from cnoeabs.peaks (0.89, 1.36, 24.78 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 41 + HG3 LYS 37 OK 96 97 100 98 2.7-4.7 7986=73, 7974/1.8=44...(12) QD2 LEU 41 + HG3 LYS 37 OK 78 89 90 98 3.3-6.4 2.1/7986=56, 7980/3.0=34...(12) QD1 ILE 33 - HG3 LYS 37 poor 16 81 20 - 5.3-9.2 QG1 VAL 78 - HG3 LYS 37 far 0 81 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 7863 from cnoeabs.peaks (7.16, 0.77, 17.58 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.95: QD PHE 74 + QG2 ILE 38 OK 92 92 100 100 1.9-2.6 2.4/7887=60, 2.4/7888=49...(30) HZ PHE 74 + QG2 ILE 38 OK 45 93 60 80 4.6-6.0 5.8/7887=26, 5.8/7888=23...(16) H LYS 37 - QG2 ILE 38 far 0 65 0 - 5.7-5.9 HD2 HIS 23 - QG2 ILE 38 far 0 100 0 - 7.2-8.8 QD TYR 60 - QG2 ILE 38 far 0 99 0 - 7.6-8.8 H ARG 25 - QG2 ILE 38 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 7864 from cnoeabs.peaks (7.48, 0.77, 17.58 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 41 + QG2 ILE 38 OK 100 100 100 100 4.2-4.7 6534/3.2=91, 4.8/7890=79...(11) H PHE 74 + QG2 ILE 38 OK 99 99 100 100 4.7-5.7 3.8/7887=81, 8747/3.2=79...(14) H GLN 83 - QG2 ILE 38 far 0 81 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 7865 from cnoeabs.peaks (6.52, 1.62, 26.09 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.98: HE21 GLN 71 + HG12 ILE 38 OK 98 98 100 100 2.3-5.3 8705/2.1=93, 8704/1.8=84...(15) HE21 GLN 71 - HG3 LYS 21 far 0 60 0 - 8.6-11.8 HE21 GLN 71 - HG LEU 20 far 0 80 0 - 9.9-12.9 Violated in 5 structures by 0.05 A. Peak 7866 from cnoeabs.peaks (6.51, 0.99, 26.09 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 71 + HG13 ILE 38 OK 100 100 100 100 3.7-6.5 8705/2.1=100, 8704=100...(14) Violated in 6 structures by 0.11 A. Peak 7867 from cnoeabs.peaks (6.52, 0.57, 10.58 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.98: HE21 GLN 71 + QD1 ILE 38 OK 98 98 100 100 1.9-4.7 8705=97, 1.7/8709=88...(17) Violated in 2 structures by 0.03 A. Peak 7868 from cnoeabs.peaks (7.16, 0.57, 10.58 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.97: QD PHE 74 + QD1 ILE 38 OK 97 97 100 100 3.2-4.0 2.4/7903=80, 2.4/8731=79...(30) HZ PHE 74 - QD1 ILE 38 far 0 97 0 - 6.6-7.1 QD TYR 60 - QD1 ILE 38 far 0 96 0 - 7.7-8.5 HD2 HIS 23 - QD1 ILE 38 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 7869 from cnoeabs.peaks (7.48, 0.57, 10.58 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: H PHE 74 + QD1 ILE 38 OK 99 99 100 100 3.6-4.2 8747=99, 7037/8777=72...(15) H LEU 41 + QD1 ILE 38 OK 99 100 100 99 4.8-5.3 6534/1288=77...(12) H GLN 83 - QD1 ILE 38 far 0 81 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7870 from cnoeabs.peaks (8.17, 0.57, 10.58 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 71 + QD1 ILE 38 OK 100 100 100 100 1.9-3.3 8709=99, 1.7/8705=81...(26) H THR 30 - QD1 ILE 38 far 0 99 0 - 7.8-8.6 H VAL 53 - QD1 ILE 38 far 0 100 0 - 8.5-9.7 H SER 24 - QD1 ILE 38 far 0 99 0 - 9.4-10.7 H LYS 84 - QD1 ILE 38 far 0 73 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 7871 from cnoeabs.peaks (8.64, 0.57, 10.58 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.92: H GLU 75 + QD1 ILE 38 OK 92 92 100 100 1.9-2.8 8777=92, 3.0/8779=74...(26) Violated in 0 structures by 0.00 A. Peak 7873 from cnoeabs.peaks (8.37, 3.62, 62.02 ppm; 5.91 A): 1 out of 3 assignments used, quality = 0.85: H GLU 40 + HA ILE 38 OK 85 85 100 100 4.0-4.8 6523/3.6=81, 4.6/6534=81...(6) H VAL 81 - HA ILE 38 far 0 98 0 - 9.6-10.4 H ALA 57 - HA ILE 38 far 0 97 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 7874 from cnoeabs.peaks (8.61, 0.77, 17.58 ppm; 5.84 A): 2 out of 2 assignments used, quality = 1.00: H VAL 78 + QG2 ILE 38 OK 100 100 100 100 3.7-4.3 7097/7882=99...(12) H GLU 75 + QG2 ILE 38 OK 87 87 100 100 3.3-4.5 8777/3.2=82, 4.6/7887=77...(19) Violated in 0 structures by 0.00 A. Peak 7878 from cnoeabs.peaks (1.28, 3.62, 62.02 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 78 + HA ILE 38 OK 100 100 100 100 2.8-3.7 8835=97, 7882/3.2=78...(18) HG2 LYS 37 + HA ILE 38 OK 98 100 100 98 3.5-5.6 3.0/1286=32...(19) QG2 THR 30 - HA ILE 38 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 7879 from cnoeabs.peaks (0.88, 3.62, 62.02 ppm; 3.41 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 41 + HA ILE 38 OK 95 97 100 99 3.5-4.6 2.1/7977=57, 2.1/8988=49...(16) QD1 LEU 41 + HA ILE 38 OK 90 90 100 99 1.9-2.3 7977=66, 7890/3.2=52...(17) QG1 VAL 78 + HA ILE 38 OK 55 65 95 89 4.0-5.0 2.1/8835=43, ~7882=25...(13) QD1 ILE 33 - HA ILE 38 far 0 65 0 - 6.1-7.4 QD1 ILE 19 - HA ILE 38 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 7880 from cnoeabs.peaks (1.43, 2.11, 34.06 ppm; 5.01 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 35 + HB ILE 38 OK 99 99 100 100 4.6-6.1 2.1/7910=80, 4.3/1074=69...(17) QB ALA 39 + HB ILE 38 OK 94 95 100 100 3.8-4.0 2.9/1301=84...(20) HB3 ARG 16 - HB ILE 38 far 0 65 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 7881 from cnoeabs.peaks (1.08, 0.77, 17.58 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.96: QG1 VAL 53 + QG2 ILE 38 OK 96 97 100 98 2.0-3.1 8230/7882=55, 8233=49...(27) QG2 VAL 50 - QG2 ILE 38 far 9 92 10 - 4.9-6.7 HB2 LEU 35 - QG2 ILE 38 far 8 81 10 - 4.5-6.2 HG13 ILE 19 - QG2 ILE 38 far 0 76 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 7882 from cnoeabs.peaks (1.28, 0.77, 17.58 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 78 + QG2 ILE 38 OK 99 100 100 99 1.7-2.2 8858=53, 8230/7881=43...(35) HG2 LYS 37 - QG2 ILE 38 far 5 100 5 - 4.7-6.9 HG2 LYS 21 - QG2 ILE 38 far 0 63 0 - 6.1-9.2 QG2 THR 30 - QG2 ILE 38 far 0 100 0 - 7.2-8.4 QG2 THR 70 - QG2 ILE 38 far 0 90 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7883 from cnoeabs.peaks (1.42, 0.77, 17.58 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 35 + QG2 ILE 38 OK 95 100 95 100 4.9-6.5 2.1/7911=80, ~7910=50...(15) QB ALA 39 + QG2 ILE 38 OK 80 81 100 100 4.0-4.4 8229/7881=56, ~1301=49...(24) QB ALA 61 - QG2 ILE 38 far 0 68 0 - 8.1-9.4 HG3 LYS 84 - QG2 ILE 38 far 0 95 0 - 8.1-14.9 HG2 LYS 84 - QG2 ILE 38 far 0 95 0 - 8.5-14.5 HG2 LYS 80 - QG2 ILE 38 far 0 78 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 7885 from cnoeabs.peaks (1.90, 0.77, 17.58 ppm; 4.04 A): 1 out of 10 assignments used, quality = 0.98: QE MET 42 + QG2 ILE 38 OK 98 100 100 98 2.3-3.9 8018/7882=63, 8022=46...(19) QE MET 82 - QG2 ILE 38 far 0 87 0 - 5.7-8.6 HB VAL 81 - QG2 ILE 38 far 0 63 0 - 6.4-7.1 HB2 GLN 71 - QG2 ILE 38 far 0 73 0 - 7.0-8.1 HB2 GLU 56 - QG2 ILE 38 far 0 90 0 - 7.1-8.7 HB3 ARG 36 - QG2 ILE 38 far 0 83 0 - 7.4-7.8 HB ILE 33 - QG2 ILE 38 far 0 100 0 - 7.6-9.0 HB3 GLU 72 - QG2 ILE 38 far 0 63 0 - 8.4-9.2 HB2 PRO 43 - QG2 ILE 38 far 0 100 0 - 9.3-11.1 HB3 PRO 11 - QG2 ILE 38 far 0 93 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 7886 from cnoeabs.peaks (2.24, 0.77, 17.58 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.95: HB VAL 78 + QG2 ILE 38 OK 92 92 100 100 3.3-4.4 2.1/7882=100, ~8860=52...(21) HG2 GLN 71 + QG2 ILE 38 OK 43 97 45 99 5.0-7.4 ~8701=47, 8702/3.2=37...(18) HB VAL 50 - QG2 ILE 38 far 4 78 5 - 6.3-7.9 HB2 ARG 16 - QG2 ILE 38 far 0 83 0 - 7.0-10.0 HG2 GLU 56 - QG2 ILE 38 far 0 98 0 - 7.6-9.4 HG3 GLU 49 - QG2 ILE 38 far 0 68 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 7887 from cnoeabs.peaks (2.76, 0.77, 17.58 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 74 + QG2 ILE 38 OK 100 100 100 100 3.4-4.6 8753/3.2=63, 1.8/7888=61...(21) HE3 LYS 21 - QG2 ILE 38 far 0 100 0 - 7.5-9.2 Violated in 3 structures by 0.03 A. Peak 7888 from cnoeabs.peaks (3.13, 0.77, 17.58 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 74 + QG2 ILE 38 OK 99 99 100 100 1.9-3.2 1.8/7887=91, 8731/3.2=76...(26) HB2 ASP 73 - QG2 ILE 38 far 0 97 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 7889 from cnoeabs.peaks (3.73, 0.77, 17.58 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 75 + QG2 ILE 38 OK 98 98 100 100 2.3-3.6 8785/7882=67...(22) HA LEU 35 + QG2 ILE 38 OK 87 87 100 100 3.4-4.2 1074/2.1=75, 7792/3.1=55...(16) HA ARG 36 - QG2 ILE 38 far 0 97 0 - 6.3-6.6 HA ALA 57 - QG2 ILE 38 far 0 76 0 - 6.3-7.3 HA VAL 81 - QG2 ILE 38 far 0 100 0 - 8.7-9.5 HA ILE 19 - QG2 ILE 38 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 7890 from cnoeabs.peaks (0.88, 0.77, 17.58 ppm; 3.26 A): 1 out of 3 assignments used, quality = 0.80: QD1 LEU 41 + QG2 ILE 38 OK 80 83 100 96 2.3-3.3 7977/3.2=33, ~8988=19...(32) QD2 LEU 41 - QG2 ILE 38 far 10 99 10 - 4.7-5.3 QD1 ILE 19 - QG2 ILE 38 far 0 96 0 - 7.2-8.6 Violated in 1 structures by 0.00 A. Peak 7891 from cnoeabs.peaks (0.87, 1.62, 26.09 ppm; 4.07 A): 3 out of 11 assignments used, quality = 0.91: QD1 LEU 41 + HG12 ILE 38 OK 74 76 100 98 3.8-4.5 7890/3.1=71, 7977/3.8=41...(17) QD1 ILE 19 + HG LEU 20 OK 47 72 70 93 4.9-6.3 374/5.3=29, 3.2/7402=26...(22) QD2 LEU 17 + HG3 LYS 21 OK 32 34 100 92 3.8-5.5 7333/3.6=31, 7326=26...(16) QD2 LEU 41 - HG12 ILE 38 far 5 100 5 - 5.5-6.9 QD2 LEU 17 - HG LEU 20 far 0 49 0 - 6.5-7.8 QD2 LEU 17 - HG12 ILE 38 far 0 65 0 - 6.5-7.6 QD1 LEU 41 - HG LEU 20 far 0 57 0 - 6.9-8.5 QD1 ILE 19 - HG3 LYS 21 far 0 53 0 - 7.4-9.4 QD2 LEU 41 - HG LEU 20 far 0 84 0 - 8.7-10.5 QD1 LEU 41 - HG3 LYS 21 far 0 41 0 - 9.1-11.0 QD1 ILE 19 - HG12 ILE 38 far 0 92 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 7892 from cnoeabs.peaks (3.76, 0.99, 26.09 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 35 + HG13 ILE 38 OK 100 100 100 100 2.4-3.1 7792=88, 1074/3.0=78...(15) HA ARG 36 - HG13 ILE 38 far 0 95 0 - 6.8-7.4 HA ALA 57 - HG13 ILE 38 far 0 100 0 - 8.0-9.1 HA3 GLY 32 - HG13 ILE 38 far 0 78 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7893 from cnoeabs.peaks (3.13, 0.99, 26.09 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 74 + HG13 ILE 38 OK 100 100 100 100 1.9-2.5 8731/2.1=99, 1.8/7894=92...(23) HB2 ASP 73 - HG13 ILE 38 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 7894 from cnoeabs.peaks (2.76, 0.99, 26.09 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 74 + HG13 ILE 38 OK 100 100 100 100 2.6-3.8 8753/2.1=96, 7887/3.1=77...(21) HE3 LYS 21 - HG13 ILE 38 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 7895 from cnoeabs.peaks (2.76, 1.62, 26.09 ppm; 4.72 A): 2 out of 6 assignments used, quality = 1.00: HB2 PHE 74 + HG12 ILE 38 OK 100 100 100 100 4.0-5.1 8753/2.1=92, 7894/1.8=73...(19) HE3 LYS 21 + HG3 LYS 21 OK 63 63 100 100 2.4-3.8 3.6=100 HE3 LYS 21 - HG LEU 20 far 0 84 0 - 7.2-9.2 HE3 LYS 21 - HG12 ILE 38 far 0 100 0 - 7.5-9.5 HB2 PHE 74 - HG LEU 20 far 0 84 0 - 7.8-9.1 HB2 PHE 74 - HG3 LYS 21 far 0 63 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 7896 from cnoeabs.peaks (1.28, 0.99, 26.09 ppm; 5.47 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 78 + HG13 ILE 38 OK 100 100 100 100 4.2-5.0 8860/2.1=99, 7882/3.1=97...(17) HG2 LYS 37 + HG13 ILE 38 OK 54 100 55 98 4.1-7.5 7899/2.1=47, 7878/3.8=38...(16) QG2 THR 30 - HG13 ILE 38 poor 14 100 40 35 6.5-8.0 7736/7741=14...(6) QG2 THR 70 - HG13 ILE 38 far 0 83 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 7897 from cnoeabs.peaks (0.89, 0.57, 10.58 ppm; 3.35 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 41 + QD1 ILE 38 OK 97 100 100 98 1.8-2.5 7977/1288=42...(24) QD1 ILE 33 + QD1 ILE 38 OK 74 90 100 82 3.5-4.6 7793/7912=28...(16) QD2 LEU 41 + QD1 ILE 38 OK 68 78 100 87 3.7-4.7 ~7890=24, 7982/1288=20...(19) QG1 VAL 78 + QD1 ILE 38 OK 50 90 60 91 4.4-5.4 2.1/8860=49...(15) QD1 ILE 19 - QD1 ILE 38 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7898 from cnoeabs.peaks (1.10, 0.57, 10.58 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 53 + QD1 ILE 38 OK 95 96 100 99 4.0-5.1 8857/8860=66...(16) HG12 ILE 33 + QD1 ILE 38 OK 60 99 65 93 4.1-6.7 7744/7912=42...(15) HG3 ARG 16 - QD1 ILE 38 far 0 68 0 - 8.3-10.8 Violated in 3 structures by 0.01 A. Peak 7899 from cnoeabs.peaks (1.27, 0.57, 10.58 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 78 + QD1 ILE 38 OK 100 100 100 100 2.7-3.7 8860=90, 7882/3.2=66...(27) HG2 LYS 37 + QD1 ILE 38 OK 94 100 100 94 2.5-4.7 3.0/1330=32...(22) QG2 THR 30 - QD1 ILE 38 far 0 99 0 - 5.9-7.1 QG2 THR 70 - QD1 ILE 38 far 0 95 0 - 6.9-7.7 HG2 LYS 21 - QD1 ILE 38 far 0 71 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 7900 from cnoeabs.peaks (1.96, 0.57, 10.58 ppm; 3.99 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLU 75 + QD1 ILE 38 OK 100 100 100 100 2.1-4.7 8781=88, 1.8/7902=75...(15) HB2 GLU 75 + QD1 ILE 38 OK 98 99 100 99 2.0-3.8 3.0/7902=59, 3.0/8779=57...(20) HB VAL 69 - QD1 ILE 38 far 0 76 0 - 7.2-8.5 HB3 LYS 80 - QD1 ILE 38 far 0 81 0 - 8.6-9.5 HG2 GLU 13 - QD1 ILE 38 far 0 100 0 - 9.1-14.7 HB2 GLU 13 - QD1 ILE 38 far 0 93 0 - 9.5-14.7 HB2 LYS 21 - QD1 ILE 38 far 0 90 0 - 9.5-10.8 HB ILE 19 - QD1 ILE 38 far 0 90 0 - 9.6-10.8 QE MET 59 - QD1 ILE 38 far 0 60 0 - 10.0-12.2 HG3 PRO 43 - QD1 ILE 38 far 0 97 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 7901 from cnoeabs.peaks (2.22, 0.57, 10.58 ppm; 4.44 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 78 + QD1 ILE 38 OK 99 99 100 100 4.0-5.1 2.1/8860=80...(17) HG2 GLN 71 + QD1 ILE 38 OK 97 97 100 100 2.3-4.6 3.5/8709=66, 3.5/8705=66...(23) HG2 GLU 40 - QD1 ILE 38 far 9 87 10 - 5.7-8.6 HG2 GLU 72 - QD1 ILE 38 far 5 97 5 - 5.9-7.8 HB2 GLU 40 - QD1 ILE 38 far 0 87 0 - 6.0-8.3 HB VAL 50 - QD1 ILE 38 far 0 100 0 - 9.3-10.8 HB2 ARG 16 - QD1 ILE 38 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7902 from cnoeabs.peaks (2.57, 0.57, 10.58 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 75 + QD1 ILE 38 OK 100 100 100 100 2.9-4.7 8783=94, 1.8/8781=70...(18) HB3 ASN 34 - QD1 ILE 38 far 12 81 15 - 4.9-6.6 Violated in 10 structures by 0.19 A. Peak 7903 from cnoeabs.peaks (2.76, 0.57, 10.58 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 74 + QD1 ILE 38 OK 100 100 100 100 2.5-3.4 8753=96, 1.8/8731=74...(23) HE3 LYS 21 - QD1 ILE 38 far 0 100 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 7904 from cnoeabs.peaks (3.13, 0.57, 10.58 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 74 + QD1 ILE 38 OK 100 100 100 100 1.9-2.4 8731=99, 1.8/7903=77...(29) HB2 ASP 73 - QD1 ILE 38 far 0 100 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 7905 from cnoeabs.peaks (3.74, 0.57, 10.58 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 75 + QD1 ILE 38 OK 94 95 100 100 1.9-2.8 8779=75, 3.0/8777=54...(25) HA LEU 35 + QD1 ILE 38 OK 92 93 100 98 3.6-4.2 7792/2.1=54, 1074/3.2=50...(17) HA ARG 36 - QD1 ILE 38 far 0 99 0 - 6.5-7.0 HA ALA 57 - QD1 ILE 38 far 0 85 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 7906 from cnoeabs.peaks (3.81, 0.57, 10.58 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.93: HA GLN 71 + QD1 ILE 38 OK 93 93 100 100 2.5-4.0 8698=88, 2360/8731=60...(14) HB2 SER 86 - QD1 ILE 38 far 0 99 0 - 7.1-20.0 HB3 SER 86 - QD1 ILE 38 far 0 98 0 - 7.6-20.5 HA3 GLY 58 - QD1 ILE 38 far 0 71 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7907 from cnoeabs.peaks (4.03, 0.57, 10.58 ppm; 5.14 A): 2 out of 6 assignments used, quality = 1.00: HA PHE 74 + QD1 ILE 38 OK 99 99 100 100 4.0-4.4 7650=99, 3.0/7903=89...(28) HA ILE 33 + QD1 ILE 38 OK 88 100 100 88 5.3-6.3 7720/8701=46...(10) HA ALA 79 - QD1 ILE 38 far 0 100 0 - 7.1-8.4 HB3 SER 24 - QD1 ILE 38 far 0 65 0 - 7.4-9.6 HA2 GLY 32 - QD1 ILE 38 far 0 96 0 - 8.6-10.3 HA THR 30 - QD1 ILE 38 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7910 from cnoeabs.peaks (0.06, 2.11, 34.06 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 35 + HB ILE 38 OK 99 99 100 100 2.4-3.9 1100/1074=80...(18) Violated in 0 structures by 0.00 A. Peak 7911 from cnoeabs.peaks (0.07, 0.77, 17.58 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + QG2 ILE 38 OK 100 100 100 100 2.6-4.1 7910/2.1=61, 7912/3.2=59...(21) Violated in 0 structures by 0.00 A. Peak 7912 from cnoeabs.peaks (0.06, 0.57, 10.58 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 35 + QD1 ILE 38 OK 99 99 100 100 3.4-4.7 7914/2.1=59, 7911/3.2=52...(24) Violated in 2 structures by 0.03 A. Peak 7913 from cnoeabs.peaks (0.06, 1.62, 26.09 ppm; 4.52 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 35 + HG12 ILE 38 OK 100 100 100 100 3.0-4.2 7912/2.1=79, 7914/1.8=66...(19) QD2 LEU 35 + HG LEU 20 OK 79 83 95 100 3.9-6.2 7438/2.1=88, 7439/2.1=84...(26) QD2 LEU 35 + HG3 LYS 21 OK 62 62 100 99 2.9-5.1 ~7785=62, ~7463=62...(20) Violated in 0 structures by 0.00 A. Peak 7914 from cnoeabs.peaks (0.05, 0.99, 26.09 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 35 + HG13 ILE 38 OK 90 90 100 100 2.1-3.5 7912/2.1=83, 7910/3.0=64...(21) Violated in 0 structures by 0.00 A. Peak 7915 from cnoeabs.peaks (4.03, 0.77, 17.58 ppm; 5.64 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 74 + QG2 ILE 38 OK 100 100 100 100 3.4-4.5 3.0/7887=93, 3.0/7888=86...(28) HA ALA 79 - QG2 ILE 38 poor 18 99 30 60 6.9-8.0 8852/7882=33...(5) HA ILE 33 - QG2 ILE 38 far 5 99 5 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 7917 from cnoeabs.peaks (7.49, 3.70, 55.86 ppm; 5.62 A): 1 out of 1 assignment used, quality = 0.99: H LEU 41 + HA ALA 39 OK 99 99 100 100 3.7-4.2 6537/3.6=92, 7965/2.1=89...(13) Violated in 0 structures by 0.00 A. Peak 7918 from cnoeabs.peaks (7.22, 3.70, 55.86 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.81: HE ARG 16 + HA ALA 39 OK 81 97 90 93 3.8-8.1 7922/2.1=60...(9) QE PHE 74 - HA ALA 39 far 4 76 5 - 6.3-7.9 H LYS 37 - HA ALA 39 far 0 65 0 - 6.9-7.1 Violated in 10 structures by 0.60 A. Peak 7919 from cnoeabs.peaks (7.00, 3.70, 55.86 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: H MET 42 + HA ALA 39 OK 100 100 100 100 3.8-4.3 8000=100, 7989/3.6=69...(14) HD22 ASN 34 - HA ALA 39 far 0 100 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 7920 from cnoeabs.peaks (8.03, 1.44, 17.36 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.88: H LEU 17 + QB ALA 39 OK 88 89 100 100 3.0-3.9 6112/8965=60...(20) H VAL 50 - QB ALA 39 far 0 83 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 7921 from cnoeabs.peaks (7.49, 1.44, 17.36 ppm; 5.40 A): 2 out of 5 assignments used, quality = 0.98: H LEU 41 + QB ALA 39 OK 97 97 100 100 4.1-4.5 7965=96, 6537/6525=88...(13) H GLN 83 + QB ALA 79 OK 50 51 100 98 4.4-5.5 8874/2.1=77, 8927/4.5=62...(11) H LEU 41 - QB ALA 79 far 0 52 0 - 7.5-9.6 H PHE 74 - QB ALA 79 far 0 45 0 - 7.7-8.5 H PHE 74 - QB ALA 39 far 0 89 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 7922 from cnoeabs.peaks (7.24, 1.44, 17.36 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.94: HE ARG 16 + QB ALA 39 OK 94 99 100 95 2.2-5.8 7918/2.1=44, 7312=39...(13) QE PHE 74 - QB ALA 39 far 0 100 0 - 6.2-7.1 QE PHE 74 - QB ALA 79 far 0 57 0 - 8.8-10.3 H ALA 61 - QB ALA 79 far 0 29 0 - 9.6-11.3 Violated in 6 structures by 0.14 A. Peak 7923 from cnoeabs.peaks (6.77, 1.44, 17.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.99: H ILE 38 + QB ALA 39 OK 99 99 100 100 4.1-4.4 7875=99, 6500/2.9=93...(16) H ILE 38 - QB ALA 79 far 0 56 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 7925 from cnoeabs.peaks (8.71, 1.44, 17.36 ppm; 5.45 A): 3 out of 4 assignments used, quality = 0.98: H LYS 21 + QB ALA 39 OK 88 93 100 94 5.1-6.1 4.7/7443=60...(10) H ARG 16 + QB ALA 39 OK 70 71 100 99 4.5-5.8 4.6/7920=66...(14) H MET 76 + QB ALA 79 OK 53 57 100 93 4.5-5.2 ~7102=60, 7089/8832=40...(12) H MET 76 - QB ALA 39 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 7927 from cnoeabs.peaks (3.92, 3.70, 55.86 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.76: HA LEU 17 + HA ALA 39 OK 60 60 100 99 3.8-5.0 ~8965=56, ~8966=54...(15) HA LYS 37 + HA ALA 39 OK 42 89 50 94 6.2-6.7 6520/3.6=65, ~6505=38...(6) HA ARG 16 - HA ALA 39 far 14 97 15 - 6.3-7.7 HA GLU 14 - HA ALA 39 far 0 63 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 7928 from cnoeabs.peaks (3.58, 1.44, 17.36 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.91: HA GLU 13 + QB ALA 39 OK 91 97 95 99 3.1-6.7 4.1/7260=57, 4.1/7261=55...(12) HA VAL 53 - QB ALA 79 far 0 54 0 - 7.4-8.1 HA VAL 53 - QB ALA 39 far 0 98 0 - 8.5-10.1 Violated in 10 structures by 0.42 A. Peak 7929 from cnoeabs.peaks (3.94, 1.44, 17.36 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: HA LEU 17 + QB ALA 39 OK 98 99 100 99 1.9-2.5 3.0/8965=53, 3.0/8966=49...(29) HA LYS 37 + QB ALA 39 OK 96 100 100 96 4.6-5.2 6520/6525=44...(14) HA ARG 16 + QB ALA 39 OK 54 97 60 93 4.5-5.6 3.6/7920=40, 187=30...(18) HA GLU 72 - QB ALA 79 far 0 57 0 - 6.7-8.0 HA CYS 54 - QB ALA 39 far 0 95 0 - 8.2-10.1 HA GLU 49 - QB ALA 39 far 0 96 0 - 9.1-10.9 HA LYS 37 - QB ALA 79 far 0 56 0 - 9.8-12.3 HA CYS 54 - QB ALA 79 far 0 50 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7931 from cnoeabs.peaks (1.71, 3.70, 55.86 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: HB2 MET 42 + HA ALA 39 OK 100 100 100 100 3.8-6.1 1.8/8002=79, 4.3/8006=73...(14) Violated in 10 structures by 0.23 A. Peak 7932 from cnoeabs.peaks (1.91, 3.70, 55.86 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: QE MET 42 + HA ALA 39 OK 100 100 100 100 1.9-3.9 8006=100, 3.3/7935=47...(15) QE MET 82 - HA ALA 39 far 0 96 0 - 7.1-9.3 HB3 PRO 11 - HA ALA 39 far 0 83 0 - 8.1-14.7 HB2 PRO 43 - HA ALA 39 far 0 100 0 - 8.1-10.0 HB3 ARG 36 - HA ALA 39 far 0 93 0 - 8.2-8.6 HB VAL 81 - HA ALA 39 far 0 78 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 7933 from cnoeabs.peaks (2.11, 3.70, 55.86 ppm; 4.94 A): 3 out of 8 assignments used, quality = 1.00: HB ILE 38 + HA ALA 39 OK 99 100 100 100 4.1-4.3 1301/2.9=82...(17) HB2 LEU 41 + HA ALA 39 OK 95 100 100 95 4.3-5.2 6553/8000=61...(12) HG2 ARG 16 + HA ALA 39 OK 60 65 95 96 3.1-6.9 3.9/7918=57, ~227=35...(13) HB3 GLU 13 - HA ALA 39 far 4 73 5 - 4.9-10.9 HB3 GLU 75 - HA ALA 39 far 0 100 0 - 8.3-11.3 HB3 MET 82 - HA ALA 39 far 0 96 0 - 8.7-10.1 HB2 MET 82 - HA ALA 39 far 0 81 0 - 8.8-10.8 QE MET 27 - HA ALA 39 far 0 92 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7934 from cnoeabs.peaks (2.25, 3.70, 55.86 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.69: HB3 MET 42 + HA ALA 39 OK 60 60 100 100 3.3-5.9 1.8/7931=69, 4.3/8006=64...(14) HB2 ARG 16 + HA ALA 39 OK 22 78 30 95 4.4-7.6 4.8/7918=45, 199/2.1=31...(14) HB VAL 50 - HA ALA 39 far 0 73 0 - 6.3-8.1 HB VAL 78 - HA ALA 39 far 0 89 0 - 6.4-8.2 HB2 PRO 11 - HA ALA 39 far 0 100 0 - 8.8-15.3 HG3 GLU 49 - HA ALA 39 far 0 73 0 - 9.1-11.8 HG2 GLN 71 - HA ALA 39 far 0 95 0 - 9.8-12.5 Violated in 11 structures by 0.22 A. Peak 7935 from cnoeabs.peaks (2.87, 3.70, 55.86 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HG3 MET 42 + HA ALA 39 OK 99 99 100 100 2.5-4.7 3.3/8006=86, 3.0/7931=70...(19) Violated in 0 structures by 0.00 A. Peak 7937 from cnoeabs.peaks (2.21, 1.44, 17.36 ppm; 3.71 A): 4 out of 13 assignments used, quality = 0.98: HG2 GLU 40 + QB ALA 39 OK 77 100 85 90 4.3-5.5 1366/6525=46...(6) HB2 GLU 40 + QB ALA 39 OK 68 100 80 85 4.1-5.4 4.0/6525=46, 3.0/7952=33...(6) HB2 ARG 16 + QB ALA 39 OK 68 85 85 95 2.5-5.5 4.3/7920=34, 199=32...(16) HB VAL 78 + QB ALA 79 OK 33 35 100 93 3.7-4.1 7107/2.9=48, ~8851=36...(12) HB VAL 50 - QB ALA 39 far 0 89 0 - 5.5-7.6 HB VAL 78 - QB ALA 39 far 0 73 0 - 7.2-8.7 HG2 GLU 72 - QB ALA 79 far 0 56 0 - 7.3-10.2 HG2 GLN 71 - QB ALA 79 far 0 29 0 - 8.3-10.5 HG2 GLU 40 - QB ALA 79 far 0 57 0 - 8.6-13.5 HG2 GLN 71 - QB ALA 39 far 0 63 0 - 8.8-10.9 HG2 GLU 49 - QB ALA 39 far 0 99 0 - 9.0-11.5 HG2 GLU 49 - QB ALA 79 far 0 56 0 - 9.1-12.4 HB2 GLU 40 - QB ALA 79 far 0 57 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 7938 from cnoeabs.peaks (2.08, 1.44, 17.36 ppm; 3.99 A): 4 out of 12 assignments used, quality = 0.87: HB ILE 38 + QB ALA 39 OK 61 63 100 97 3.8-4.0 3.8/7875=44, 1301/2.9=37...(20) HB3 GLU 13 + QB ALA 39 OK 36 99 40 91 2.9-8.2 3.0/7260=50, 3.0/7261=48...(5) HG3 GLU 13 + QB ALA 39 OK 33 99 35 95 2.3-7.6 7260=69, 1.8/7261=59...(6) HB2 MET 82 + QB ALA 79 OK 26 52 55 90 4.5-6.2 2616/2.1=55, ~2617=33...(9) HB3 PRO 43 - QB ALA 39 far 0 100 0 - 7.4-9.8 HG2 PRO 43 - QB ALA 79 far 0 46 0 - 7.6-10.1 HG2 PRO 43 - QB ALA 39 far 0 90 0 - 8.4-9.5 QE MET 27 - QB ALA 39 far 0 89 0 - 8.6-10.0 HB ILE 38 - QB ALA 79 far 0 29 0 - 8.7-10.2 HB2 GLU 72 - QB ALA 79 far 0 28 0 - 8.8-9.8 HB2 MET 82 - QB ALA 39 far 0 97 0 - 9.3-10.9 HB3 PRO 43 - QB ALA 79 far 0 57 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 7939 from cnoeabs.peaks (1.96, 1.44, 17.36 ppm; 4.13 A): 5 out of 16 assignments used, quality = 0.91: HG2 GLU 13 + QB ALA 39 OK 48 98 50 97 2.9-8.2 7261=69, 1.8/7260=67...(8) HB3 LYS 80 + QB ALA 79 OK 44 48 100 93 4.0-4.6 2647/3.6=54, 2652=40...(10) HB2 GLU 13 + QB ALA 39 OK 43 83 55 95 3.3-8.0 3.0/7260=54, 3.0/7261=52...(9) HB2 GLU 75 + QB ALA 79 OK 31 50 95 65 4.0-6.1 ~7101=24, ~8769=21...(10) HB ILE 19 + QB ALA 39 OK 26 78 75 44 4.7-5.9 4.5/9050=9, 334/187=7...(13) HG2 GLU 75 - QB ALA 79 poor 12 56 55 38 3.8-7.2 8864/2.9=9, 5.0/7925=7...(9) HB VAL 81 - QB ALA 79 far 0 32 0 - 5.9-6.4 HG12 ILE 19 - QB ALA 39 far 0 76 0 - 5.9-6.9 HG3 PRO 11 - QB ALA 39 far 0 97 0 - 6.4-13.0 HB2 LYS 21 - QB ALA 39 far 0 78 0 - 6.8-7.9 QE MET 59 - QB ALA 79 far 0 37 0 - 7.7-11.3 HG3 PRO 43 - QB ALA 79 far 0 57 0 - 8.0-10.0 HB2 GLU 75 - QB ALA 39 far 0 95 0 - 8.0-9.9 HG3 PRO 43 - QB ALA 39 far 0 100 0 - 8.4-9.6 HG2 GLU 75 - QB ALA 39 far 0 100 0 - 8.6-10.8 HB VAL 81 - QB ALA 39 far 0 68 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7940 from cnoeabs.peaks (1.60, 1.44, 17.36 ppm; 3.80 A): 2 out of 12 assignments used, quality = 0.95: HB3 LEU 35 + QB ALA 39 OK 80 87 100 92 3.8-5.1 1087=29, 1084/1338=22...(17) HG LEU 20 + QB ALA 39 OK 76 81 100 95 3.3-4.9 2.1/7443=61, ~7420=34...(19) HB3 MET 76 - QB ALA 79 poor 17 29 100 58 4.3-4.9 ~7102=25, 3.0/2628=17...(6) HG3 LYS 21 - QB ALA 39 far 15 99 15 - 5.1-6.6 HD2 LYS 21 - QB ALA 39 poor 11 65 55 32 4.6-7.4 7467/7942=9, 6.1/7925=7...(8) HG12 ILE 38 - QB ALA 39 far 4 85 5 - 5.3-5.7 HD3 LYS 21 - QB ALA 39 far 0 65 0 - 6.0-8.0 HD3 LYS 37 - QB ALA 39 far 0 97 0 - 6.1-7.2 HD2 LYS 37 - QB ALA 39 far 0 96 0 - 6.2-6.9 HD3 LYS 37 - QB ALA 79 far 0 52 0 - 6.7-9.5 HD2 LYS 37 - QB ALA 79 far 0 51 0 - 7.1-9.2 HG12 ILE 38 - QB ALA 79 far 0 42 0 - 8.5-10.1 Violated in 11 structures by 0.07 A. Peak 7941 from cnoeabs.peaks (1.16, 1.44, 17.36 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.99: HB2 LEU 17 + QB ALA 39 OK 97 97 100 100 2.0-3.0 8965=97, 1.8/8966=71...(15) HG3 ARG 16 + QB ALA 39 OK 68 71 100 96 1.9-4.1 3.9/7922=42, 1.8/8989=38...(18) QG2 VAL 53 - QB ALA 39 far 5 100 5 - 5.4-6.8 QG2 VAL 53 - QB ALA 79 far 0 57 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 7942 from cnoeabs.peaks (0.84, 1.44, 17.36 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 17 + QB ALA 39 OK 100 100 100 100 3.0-4.2 7815/1338=72...(19) QD2 LEU 41 - QB ALA 79 poor 17 35 95 50 3.7-6.1 ~7108=20, ~8866=17...(5) QD2 LEU 41 - QB ALA 39 far 4 73 5 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 7943 from cnoeabs.peaks (0.74, 1.44, 17.36 ppm; 3.13 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 17 + QB ALA 39 OK 98 100 100 98 1.7-3.1 8967=63, 3.1/8965=36...(21) QD1 LEU 20 + QB ALA 39 OK 89 90 100 98 1.9-2.5 7443=57, 7420/2.1=34...(36) QG2 ILE 38 + QB ALA 39 OK 53 60 100 89 4.0-4.4 4.0/7875=25, ~1301=20...(23) QD2 LEU 20 + QB ALA 39 OK 48 63 85 90 3.2-4.8 2.1/7443=44, ~7420=23...(24) QG2 ILE 38 - QB ALA 79 far 0 28 0 - 5.8-6.9 QD1 ILE 22 - QB ALA 39 far 0 78 0 - 7.0-7.6 QD2 LEU 20 - QB ALA 79 far 0 29 0 - 7.7-8.8 QD1 LEU 20 - QB ALA 79 far 0 46 0 - 7.9-10.2 HG2 LYS 51 - QB ALA 39 far 0 63 0 - 8.3-13.2 HG3 LYS 51 - QB ALA 39 far 0 65 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 7944 from cnoeabs.peaks (0.74, 3.70, 55.86 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 17 + HA ALA 39 OK 89 100 95 94 3.8-5.4 8967/2.1=57, ~7942=30...(10) QD1 LEU 20 + HA ALA 39 OK 81 83 100 98 2.1-3.1 7420=62, 7443/2.1=52...(20) QD2 LEU 20 + HA ALA 39 OK 70 73 100 96 2.9-4.8 2.1/7420=56, ~7443=37...(17) QG2 ILE 38 + HA ALA 39 OK 68 71 100 96 3.3-3.8 7885/8006=31, ~1301=30...(20) QD1 ILE 22 - HA ALA 39 far 0 87 0 - 9.4-10.1 HG2 LYS 51 - HA ALA 39 far 0 73 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 7946 from cnoeabs.peaks (7.01, 3.87, 58.63 ppm; 5.68 A): 1 out of 4 assignments used, quality = 0.98: H MET 42 + HA GLU 40 OK 98 98 100 100 3.3-3.7 7999=98, 6551/3.6=94...(8) HD22 ASN 34 - HA GLU 14 far 0 65 0 - 8.7-12.2 HD22 ASN 34 - HA GLU 40 far 0 99 0 - 9.0-11.5 H MET 42 - HA GLU 14 far 0 64 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 7949 from cnoeabs.peaks (3.94, 2.42, 36.00 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 37 + HG3 GLU 40 OK 99 100 100 99 1.9-4.0 7950/1.8=74, 1358/3.0=66...(7) HA LEU 17 - HG3 GLU 40 far 0 92 0 - 6.2-9.4 HA ARG 16 - HG3 GLU 40 far 0 100 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 7950 from cnoeabs.peaks (3.94, 2.20, 36.00 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 37 + HG2 GLU 40 OK 100 100 100 100 2.4-4.8 7949/1.8=79, 1358/3.0=68...(8) HA LEU 17 - HG2 GLU 40 far 0 97 0 - 7.4-9.6 Violated in 3 structures by 0.06 A. Peak 7951 from cnoeabs.peaks (1.54, 2.42, 36.00 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.68: HG2 ARG 36 + HG3 GLU 40 OK 53 100 65 82 3.6-8.1 7953/1.8=32...(7) HG3 ARG 36 + HG3 GLU 40 OK 31 100 40 76 4.0-8.1 7953/1.8=26, ~7953=26...(6) Violated in 12 structures by 0.81 A. Peak 7952 from cnoeabs.peaks (1.44, 2.42, 36.00 ppm; 5.19 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 39 + HG3 GLU 40 OK 100 100 100 100 3.2-5.4 6525/6530=88...(6) HB3 ARG 16 - HG3 GLU 40 far 0 93 0 - 7.2-11.3 QB ALA 45 - HG3 GLU 40 far 0 76 0 - 8.5-10.0 QB ALA 79 - HG3 GLU 40 far 0 60 0 - 9.2-13.3 HG LEU 35 - HG3 GLU 40 far 0 81 0 - 9.6-11.3 Violated in 2 structures by 0.02 A. Peak 7953 from cnoeabs.peaks (1.54, 2.20, 36.00 ppm; 5.55 A): 2 out of 2 assignments used, quality = 0.80: HG2 ARG 36 + HG2 GLU 40 OK 60 100 65 92 3.7-9.2 7951/1.8=61...(7) HG3 ARG 36 + HG2 GLU 40 OK 49 100 55 89 3.2-9.2 ~7951=49, 7951/1.8=35...(7) Violated in 10 structures by 0.74 A. Peak 7954 from cnoeabs.peaks (1.43, 2.20, 36.00 ppm; 5.45 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 39 + HG2 GLU 40 OK 96 97 100 100 4.3-5.5 3.6/1366=85, 7952/1.8=80...(8) HG3 LYS 84 - HG2 GLU 40 far 0 100 0 - 8.5-21.9 HB3 ARG 16 - HG2 GLU 40 far 0 71 0 - 8.9-11.1 HG2 LYS 84 - HG2 GLU 40 far 0 100 0 - 9.7-22.3 Violated in 2 structures by 0.00 A. Peak 7956 from cnoeabs.peaks (1.63, 2.20, 29.52 ppm; 5.55 A): 1 out of 4 assignments used, quality = 0.68: HD3 LYS 37 + HB2 GLU 40 OK 68 92 95 78 3.5-7.1 4.8/1350=70, 8985/1.8=22 HG12 ILE 38 - HB2 GLU 40 poor 10 99 45 24 6.6-9.3 8974/1350=12, 7957/4.0=11 HG LEU 20 - HB2 GLU 40 far 0 100 0 - 9.3-11.6 HD2 LYS 21 - HB2 GLU 40 far 0 100 0 - 9.9-14.9 Violated in 8 structures by 0.39 A. Peak 7962 from cnoeabs.peaks (0.85, 3.89, 58.82 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 17 + HA GLU 14 OK 100 100 100 100 2.6-4.2 8969=81, 3.1/143=72...(15) QD2 LEU 41 - HA GLU 40 poor 9 47 20 - 4.4-6.4 QD2 LEU 17 - HA GLU 40 far 0 68 0 - 5.8-8.2 Violated in 1 structures by 0.00 A. Peak 7968 from cnoeabs.peaks (1.27, 4.23, 54.98 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 78 + HA LEU 41 OK 96 97 100 100 4.8-6.0 7969/3.0=74, 7970/3.0=59...(11) HG2 LYS 37 - HA LEU 41 far 0 98 0 - 6.7-8.6 Violated in 15 structures by 0.40 A. Peak 7969 from cnoeabs.peaks (1.27, 2.11, 43.47 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 78 + HB2 LEU 41 OK 100 100 100 100 2.1-3.5 7970/1.8=69, 7968/3.0=52...(26) HG2 LYS 37 - HB2 LEU 41 far 0 100 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 7970 from cnoeabs.peaks (1.28, 1.74, 43.47 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 78 + HB3 LEU 41 OK 100 100 100 100 2.8-4.6 7969/1.8=82, 2.1/8861=58...(17) HG2 LYS 37 - HB3 LEU 41 far 0 99 0 - 7.2-8.6 Violated in 1 structures by 0.00 A. Peak 7971 from cnoeabs.peaks (1.63, 2.11, 43.47 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.99: HG12 ILE 38 + HB2 LEU 41 OK 95 97 100 98 5.5-6.6 3.8/1388=71, ~7890=48...(11) HD3 LYS 37 + HB2 LEU 41 OK 86 87 100 99 3.9-5.1 ~7986=43, 7975/3.1=37...(22) HG LEU 20 - HB2 LEU 41 far 0 99 0 - 7.2-9.0 HB3 MET 76 - HB2 LEU 41 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 7972 from cnoeabs.peaks (2.86, 2.11, 43.47 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: HG3 MET 42 + HB2 LEU 41 OK 100 100 100 100 2.9-5.7 6562/6553=76...(14) HE2 LYS 37 + HB2 LEU 41 OK 40 76 55 96 5.2-7.5 7834/3.1=35, 3.0/7971=34...(12) Violated in 0 structures by 0.00 A. Peak 7973 from cnoeabs.peaks (2.86, 1.74, 43.47 ppm; 5.93 A): 2 out of 2 assignments used, quality = 1.00: HG3 MET 42 + HB3 LEU 41 OK 100 100 100 100 3.2-6.8 6562/4.6=81...(12) HE2 LYS 37 + HB3 LEU 41 OK 54 78 70 98 5.6-8.1 7834/3.1=39, ~7861=39...(11) Violated in 0 structures by 0.00 A. Peak 7974 from cnoeabs.peaks (1.28, 0.90, 25.35 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 78 + QD1 LEU 41 OK 100 100 100 100 2.0-3.1 7882/7890=50, 2608=46...(29) HG2 LYS 37 + QD1 LEU 41 OK 94 100 100 94 3.8-5.1 1.8/7986=52, 7979/2.1=25...(15) QG2 THR 30 - QD1 LEU 41 far 0 100 0 - 8.5-9.5 QG2 THR 70 - QD1 LEU 41 far 0 87 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 7975 from cnoeabs.peaks (1.62, 0.90, 25.35 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 37 + QD1 LEU 41 OK 99 99 100 100 1.9-2.9 3.0/7986=57, 7980/2.1=40...(26) HG12 ILE 38 + QD1 LEU 41 OK 99 100 100 99 3.8-4.5 3.1/7890=64, 3.8/7977=59...(17) HB3 MET 76 - QD1 LEU 41 far 0 97 0 - 6.7-8.4 HG LEU 20 - QD1 LEU 41 far 0 100 0 - 6.9-8.5 HG3 LYS 21 - QD1 LEU 41 far 0 68 0 - 9.1-11.0 HD2 LYS 21 - QD1 LEU 41 far 0 98 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 7976 from cnoeabs.peaks (2.56, 0.90, 25.35 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLU 75 + QD1 LEU 41 OK 98 98 100 100 4.0-5.0 1.8/8786=91, 8782=73...(13) HG3 MET 76 - QD1 LEU 41 far 7 68 10 - 5.9-8.9 HB3 ASN 34 - QD1 LEU 41 far 0 65 0 - 6.8-8.4 Violated in 2 structures by 0.02 A. Peak 7977 from cnoeabs.peaks (3.63, 0.90, 25.35 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 38 + QD1 LEU 41 OK 100 100 100 100 1.9-2.3 8988/2.1=61, 3.2/7890=52...(17) HA LYS 21 - QD1 LEU 41 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 7978 from cnoeabs.peaks (3.73, 0.90, 25.35 ppm; 4.33 A): 3 out of 6 assignments used, quality = 1.00: HA GLU 75 + QD1 LEU 41 OK 99 100 100 100 1.9-3.0 2507/8786=57...(22) HA ALA 39 + QD1 LEU 41 OK 38 63 90 68 4.9-6.0 7917/1422=21...(12) HA LEU 35 + QD1 LEU 41 OK 24 76 55 56 5.6-6.3 7889/7890=22...(6) HA ARG 36 - QD1 LEU 41 far 0 92 0 - 7.3-7.9 HA ALA 57 - QD1 LEU 41 far 0 63 0 - 7.9-9.1 HA VAL 81 - QD1 LEU 41 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7979 from cnoeabs.peaks (1.29, 0.87, 22.20 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 78 + QD2 LEU 41 OK 90 97 95 98 3.9-5.1 2608/2.1=40, 7970/3.1=37...(20) HG2 LYS 37 + QD2 LEU 41 OK 53 95 60 94 4.0-6.4 ~7986=33, 7974/2.1=29...(17) Violated in 20 structures by 0.43 A. Peak 7980 from cnoeabs.peaks (1.61, 0.87, 22.20 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 37 + QD2 LEU 41 OK 99 100 100 99 2.0-4.1 ~7986=38, 7975/2.1=37...(24) HD2 LYS 37 + QD2 LEU 41 OK 75 76 100 99 3.2-4.9 ~7986=38, 3.0/7834=35...(22) HG12 ILE 38 - QD2 LEU 41 far 15 99 15 - 5.5-6.9 HB3 MET 76 - QD2 LEU 41 far 0 89 0 - 7.5-9.9 HB3 LEU 35 - QD2 LEU 41 far 0 60 0 - 8.4-10.3 HG LEU 20 - QD2 LEU 41 far 0 97 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 7981 from cnoeabs.peaks (2.87, 0.87, 22.20 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.94: HG3 MET 42 + QD2 LEU 41 OK 86 100 90 96 5.0-7.5 8848/7979=44...(9) HE2 LYS 37 + QD2 LEU 41 OK 59 60 100 99 2.4-5.5 1.8/7861=47, 3.0/7980=42...(17) Violated in 1 structures by 0.00 A. Peak 7982 from cnoeabs.peaks (3.62, 0.87, 22.20 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 38 + QD2 LEU 41 OK 100 100 100 100 3.5-4.6 7977/2.1=95, 8988/2.1=94...(17) HA2 GLY 44 - QD2 LEU 41 far 0 83 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 7983 from cnoeabs.peaks (3.46, 4.23, 54.98 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.62: HD3 PRO 43 + HA LEU 41 OK 62 68 100 91 3.0-4.7 1.8/8051=69, 8052=52...(4) HA VAL 50 - HA LEU 41 far 0 73 0 - 9.7-11.0 Violated in 9 structures by 0.09 A. Peak 7984 from cnoeabs.peaks (2.23, 0.90, 25.35 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 78 + QD1 LEU 41 OK 99 99 100 100 2.4-3.8 2.1/7974=46, 2596=41...(22) HG2 GLN 71 + QD1 LEU 41 OK 55 100 75 73 4.4-6.4 8784/7976=29...(11) HG2 GLU 72 - QD1 LEU 41 far 0 73 0 - 6.7-9.1 HB2 ARG 16 - QD1 LEU 41 far 0 97 0 - 9.1-11.5 HG2 GLU 56 - QD1 LEU 41 far 0 87 0 - 9.3-11.4 HB VAL 50 - QD1 LEU 41 far 0 95 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7985 from cnoeabs.peaks (1.94, 0.90, 25.35 ppm; 4.24 A): 1 out of 9 assignments used, quality = 0.75: HG2 GLU 75 + QD1 LEU 41 OK 75 76 100 99 3.0-4.9 8786=76, 1.8/7976=67...(15) QE MET 82 - QD1 LEU 41 far 4 87 5 - 3.9-8.1 HB VAL 81 - QD1 LEU 41 far 0 99 0 - 6.8-8.0 HB3 ARG 36 - QD1 LEU 41 far 0 90 0 - 7.5-8.1 HG3 PRO 43 - QD1 LEU 41 far 0 93 0 - 7.5-8.6 HB3 LYS 80 - QD1 LEU 41 far 0 100 0 - 7.7-9.6 HG2 GLU 13 - QD1 LEU 41 far 0 65 0 - 8.1-14.0 HB2 GLU 56 - QD1 LEU 41 far 0 83 0 - 8.4-10.0 HB VAL 69 - QD1 LEU 41 far 0 100 0 - 9.7-11.5 Violated in 9 structures by 0.16 A. Peak 7986 from cnoeabs.peaks (1.38, 0.90, 25.35 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.74: HG3 LYS 37 + QD1 LEU 41 OK 74 76 100 97 2.7-4.7 1.8/7974=46, 7862=41...(12) HB3 LEU 20 - QD1 LEU 41 far 0 95 0 - 7.7-9.0 HG2 LYS 80 - QD1 LEU 41 far 0 95 0 - 9.4-11.2 QB ALA 61 - QD1 LEU 41 far 0 98 0 - 9.4-10.6 Violated in 1 structures by 0.01 A. Peak 7987 from cnoeabs.peaks (3.63, 2.04, 25.88 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 38 + HG LEU 41 OK 100 100 100 100 2.0-3.6 8988=98, 7977/2.1=95...(15) Violated in 0 structures by 0.00 A. Peak 7990 from cnoeabs.peaks (7.19, 1.71, 34.74 ppm; 5.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 7991 from cnoeabs.peaks (7.22, 2.27, 34.74 ppm; 6.03 A): 1 out of 5 assignments used, quality = 0.88: HE ARG 16 + HB3 MET 42 OK 88 98 90 100 2.6-11.0 7311/1.8=90, 2.9/8040=88...(10) QE PHE 74 - HG2 GLU 56 far 3 56 5 - 7.3-9.5 H ALA 61 - HG2 GLU 56 far 0 71 0 - 8.1-9.9 QE PHE 74 - HB3 MET 42 far 0 81 0 - 8.5-10.9 H LYS 37 - HB3 MET 42 far 0 60 0 - 9.8-12.1 Violated in 8 structures by 0.48 A. Peak 7992 from cnoeabs.peaks (7.40, 2.27, 34.74 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: H ALA 45 + HB3 MET 42 OK 100 100 100 100 3.3-5.7 ~8071=76, 2.9/8041=67...(15) H CYS 54 + HG2 GLU 56 OK 48 63 95 80 5.2-7.6 6708/5.1=46, 3.6/8314=40...(6) H CYS 54 - HB3 MET 42 far 0 89 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 7993 from cnoeabs.peaks (7.17, 1.91, 18.44 ppm; 5.44 A): 2 out of 5 assignments used, quality = 0.83: QD PHE 74 + QE MET 42 OK 61 68 100 90 4.3-5.9 7863/7885=50...(9) HD2 HIS 23 + QE MET 42 OK 57 90 70 90 5.4-7.4 8142/8157=77...(7) HZ PHE 74 - QE MET 42 poor 18 71 25 - 5.8-8.4 H LYS 37 - QE MET 42 far 0 90 0 - 7.2-9.4 QD TYR 60 - QE MET 42 far 0 100 0 - 9.6-11.0 Violated in 1 structures by 0.01 A. Peak 7994 from cnoeabs.peaks (7.42, 1.91, 18.44 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: H CYS 54 + QE MET 42 OK 100 100 100 100 4.4-5.5 4.3/8019=81, 3.6/8007=72...(13) H ALA 45 + QE MET 42 OK 91 93 100 98 4.9-6.9 2.9/8017=67, 8075/4.3=43...(9) Violated in 0 structures by 0.00 A. Peak 7995 from cnoeabs.peaks (8.05, 1.91, 18.44 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: H VAL 50 + QE MET 42 OK 100 100 100 100 2.9-5.0 8149=87, 6634/8157=83...(15) H LEU 17 - QE MET 42 poor 20 100 20 - 5.3-8.2 H ASP 18 - QE MET 42 far 0 81 0 - 6.7-9.2 Violated in 4 structures by 0.03 A. Peak 7996 from cnoeabs.peaks (8.17, 1.91, 18.44 ppm; 4.76 A): 2 out of 6 assignments used, quality = 1.00: H VAL 53 + QE MET 42 OK 100 100 100 100 3.8-5.5 6689/8019=84...(19) H GLY 52 + QE MET 42 OK 44 63 85 82 4.8-6.7 1782/8019=29...(12) H LYS 84 - QE MET 42 far 0 63 0 - 7.5-11.6 H HIS 23 - QE MET 42 far 0 57 0 - 7.6-9.1 HE22 GLN 71 - QE MET 42 far 0 99 0 - 8.3-10.4 H SER 24 - QE MET 42 far 0 100 0 - 8.5-10.2 Violated in 3 structures by 0.04 A. Peak 7997 from cnoeabs.peaks (8.35, 1.91, 18.44 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.86: H MET 82 + QE MET 42 OK 86 97 90 99 4.6-7.3 7167/8014=67...(9) H ALA 57 - QE MET 42 far 0 96 0 - 7.0-8.4 Violated in 17 structures by 0.56 A. Peak 8001 from cnoeabs.peaks (3.69, 1.71, 34.74 ppm; 4.94 A): 2 out of 3 assignments used, quality = 0.98: HA ALA 39 + HB2 MET 42 OK 96 96 100 100 3.8-6.1 7931=83, 8002/1.8=67...(13) HD3 ARG 16 + HB2 MET 42 OK 59 85 70 100 2.6-7.7 1.8/8036=82, ~8040=60...(15) HD2 PRO 11 - HB2 MET 42 far 4 71 5 - 6.4-19.6 Violated in 5 structures by 0.15 A. Peak 8002 from cnoeabs.peaks (3.70, 2.27, 34.74 ppm; 5.27 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 39 + HB3 MET 42 OK 100 100 100 100 3.3-5.9 7931/1.8=83, 8006/4.3=75...(14) HD2 PRO 11 - HB3 MET 42 far 0 93 0 - 7.3-17.9 HA GLU 75 - HB3 MET 42 far 0 71 0 - 7.5-9.7 HA2 GLY 58 - HG2 GLU 56 far 0 78 0 - 7.9-9.5 HA GLU 75 - HG2 GLU 56 far 0 48 0 - 9.6-11.0 Violated in 10 structures by 0.11 A. Peak 8003 from cnoeabs.peaks (3.70, 2.29, 32.22 ppm; 5.12 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 39 + HG2 MET 42 OK 100 100 100 100 2.9-5.9 8006/3.3=84, 7935/1.8=78...(15) HD3 ARG 16 + HG2 MET 42 OK 40 68 60 99 4.6-8.0 ~8036=53, ~8040=52...(17) HA GLU 75 - HG2 MET 76 poor 17 34 75 68 5.6-7.3 3.6/7065=59, 7074/7079=19 HA GLU 75 - HG2 MET 42 far 0 60 0 - 6.6-9.4 HD2 PRO 11 - HG2 MET 42 far 0 87 0 - 8.4-19.4 Violated in 6 structures by 0.06 A. Peak 8004 from cnoeabs.peaks (3.70, 2.86, 32.22 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 39 + HG3 MET 42 OK 100 100 100 100 2.5-4.7 7935=93, 8006/3.3=84...(19) HD3 ARG 16 + HG3 MET 42 OK 61 68 90 99 4.4-7.4 ~8036=54, ~8040=52...(18) HA GLU 75 - HG3 MET 42 poor 12 60 20 - 6.3-9.0 HD2 PRO 11 - HG3 MET 42 far 0 87 0 - 8.6-20.3 Violated in 0 structures by 0.00 A. Peak 8005 from cnoeabs.peaks (3.94, 1.91, 18.44 ppm; 5.10 A): 4 out of 6 assignments used, quality = 0.99: HA GLU 49 + QE MET 42 OK 79 85 95 98 4.3-7.0 3.6/7995=69...(14) HA LEU 17 + QE MET 42 OK 75 93 95 84 4.1-6.8 7446/7423=49...(9) HA ARG 16 + QE MET 42 OK 69 100 80 87 5.0-7.0 8151/8163=40...(11) HA CYS 54 + QE MET 42 OK 45 83 70 78 5.5-7.0 3.0/7994=32...(9) HB2 SER 46 - QE MET 42 far 0 57 0 - 6.7-9.5 HA LYS 37 - QE MET 42 far 0 100 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 8006 from cnoeabs.peaks (3.70, 1.91, 18.44 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 39 + QE MET 42 OK 98 100 100 98 1.9-3.9 7932=63, 7420/7423=35...(15) HA GLU 75 - QE MET 42 far 0 71 0 - 5.5-7.1 HD2 PRO 11 - QE MET 42 far 0 93 0 - 7.3-15.1 Violated in 5 structures by 0.01 A. Peak 8007 from cnoeabs.peaks (3.57, 1.91, 18.44 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 53 + QE MET 42 OK 100 100 100 100 4.5-6.3 1769/8019=86...(15) HA GLU 13 - QE MET 42 far 10 100 10 - 5.4-9.5 Violated in 8 structures by 0.18 A. Peak 8008 from cnoeabs.peaks (3.42, 1.91, 18.44 ppm; 3.17 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 50 + QE MET 42 OK 92 98 100 94 1.9-3.2 3.2/8157=43, 3.2/8163=32...(22) HA VAL 78 + QE MET 42 OK 83 100 90 92 2.8-5.3 3.2/8018=40...(23) HD3 PRO 43 - QE MET 42 far 0 99 0 - 5.8-6.9 Violated in 1 structures by 0.00 A. Peak 8013 from cnoeabs.peaks (3.44, 2.29, 32.22 ppm; 5.54 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 50 + HG2 MET 42 OK 100 100 100 100 4.8-6.5 3.2/8031=68, ~8157=52...(19) HA VAL 78 + HG2 MET 42 OK 97 97 100 100 3.7-6.8 3.2/8029=93, 3.2/8033=90...(21) HD3 PRO 43 + HG2 MET 42 OK 92 100 100 93 4.3-6.1 8011/1451=70...(6) HA VAL 78 - HG2 MET 76 far 0 62 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 8014 from cnoeabs.peaks (2.71, 1.91, 18.44 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.95: HG3 MET 82 + QE MET 42 OK 95 100 100 95 3.2-5.7 7167/7997=43...(12) HE2 LYS 51 - QE MET 42 far 0 99 0 - 7.5-10.6 HE3 LYS 51 - QE MET 42 far 0 99 0 - 7.8-10.6 HB3 ASP 85 - QE MET 42 far 0 100 0 - 8.6-16.0 Violated in 13 structures by 0.27 A. Peak 8015 from cnoeabs.peaks (2.47, 1.91, 18.44 ppm; 3.52 A): 3 out of 4 assignments used, quality = 1.00: HB VAL 53 + QE MET 42 OK 98 100 100 98 2.4-3.9 2.1/8019=72, 2.1/8020=34...(25) HG2 MET 82 + QE MET 42 OK 68 97 80 88 3.1-6.0 1.8/8014=44...(13) HB2 GLU 49 + QE MET 42 OK 58 99 75 78 2.9-5.6 4.2/7995=28...(14) HG3 GLN 71 - QE MET 42 far 0 100 0 - 9.2-11.6 Violated in 1 structures by 0.01 A. Peak 8017 from cnoeabs.peaks (1.46, 1.91, 18.44 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 45 + QE MET 42 OK 90 100 95 95 2.4-4.6 8069=40, 8072/8157=34...(23) QB ALA 39 + QE MET 42 OK 45 83 70 77 3.0-4.8 2.1/8006=41, ~7935=12...(19) HB3 ARG 16 - QE MET 42 far 15 99 15 - 3.4-6.1 QB ALA 79 - QE MET 42 far 0 98 0 - 6.4-8.3 HG2 LYS 84 - QE MET 42 far 0 63 0 - 6.9-13.4 HG3 LYS 84 - QE MET 42 far 0 63 0 - 7.2-12.6 HG3 LYS 80 - QE MET 42 far 0 98 0 - 8.9-11.4 Violated in 15 structures by 0.07 A. Peak 8018 from cnoeabs.peaks (1.27, 1.91, 18.44 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 78 + QE MET 42 OK 99 99 100 100 2.3-3.4 8218/8019=59...(25) HG2 LYS 21 - QE MET 42 far 0 73 0 - 7.0-10.9 HG2 LYS 37 - QE MET 42 far 0 100 0 - 7.3-10.6 HD2 LYS 51 - QE MET 42 far 0 60 0 - 7.9-9.8 HD3 LYS 51 - QE MET 42 far 0 63 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 8019 from cnoeabs.peaks (1.16, 1.91, 18.44 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 53 + QE MET 42 OK 99 100 100 99 1.8-3.5 8221=45, 8218/8018=38...(29) HG3 ARG 16 - QE MET 42 poor 7 68 30 35 3.3-6.9 3.0/7288=13, 8025/3.3=5...(8) HB2 LEU 17 - QE MET 42 far 0 98 0 - 5.3-8.3 QG2 THR 55 - QE MET 42 far 0 99 0 - 8.4-9.5 Violated in 1 structures by 0.02 A. Peak 8020 from cnoeabs.peaks (1.07, 1.91, 18.44 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 50 + QE MET 42 OK 98 100 100 98 1.7-3.5 8157=73, 2.1/8163=35...(23) QG1 VAL 53 + QE MET 42 OK 76 78 100 97 2.4-3.7 2.1/8019=58...(22) HB2 LEU 35 - QE MET 42 far 0 98 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 8021 from cnoeabs.peaks (0.95, 1.91, 18.44 ppm; 3.28 A): 2 out of 4 assignments used, quality = 0.78: QG1 VAL 81 + QE MET 42 OK 61 99 70 88 3.5-5.8 8901/8019=44...(20) QG2 VAL 81 + QE MET 42 OK 43 92 60 78 4.1-6.3 8905/8019=46...(12) QG1 VAL 69 - QE MET 42 far 0 100 0 - 7.7-8.9 QG2 VAL 69 - QE MET 42 far 0 83 0 - 9.2-10.5 Violated in 20 structures by 0.75 A. Peak 8022 from cnoeabs.peaks (0.75, 1.91, 18.44 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 20 + QE MET 42 OK 88 96 100 92 1.9-3.5 7424=42, 2.1/7423=39...(20) QG2 ILE 38 + QE MET 42 OK 83 95 100 88 2.3-3.9 7885=43, 7882/8018=36...(18) QD1 LEU 17 - QE MET 42 far 5 90 5 - 4.5-6.8 HG2 LYS 51 - QE MET 42 far 0 96 0 - 6.2-9.0 HG3 LYS 51 - QE MET 42 far 0 97 0 - 6.5-8.4 QD1 ILE 22 - QE MET 42 far 0 99 0 - 7.8-8.9 Violated in 5 structures by 0.02 A. Peak 8023 from cnoeabs.peaks (1.45, 2.86, 32.22 ppm; 5.20 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 39 + HG3 MET 42 OK 99 99 100 100 3.9-5.9 2.1/7935=76, ~8006=56...(23) QB ALA 45 + HG3 MET 42 OK 92 92 100 100 2.6-4.5 8065=89, 8071/3.0=81...(17) HB3 ARG 16 + HG3 MET 42 OK 43 99 45 96 5.2-8.7 ~8036=38, ~8040=37...(17) HG3 LYS 84 - HG3 MET 42 far 5 90 5 - 6.5-15.4 QB ALA 79 - HG3 MET 42 far 4 81 5 - 6.6-9.4 HG2 LYS 84 - HG3 MET 42 far 0 90 0 - 7.1-14.7 Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (1.28, 2.86, 32.22 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 78 + HG3 MET 42 OK 100 100 100 100 2.7-5.1 8848=100, 8033/1.8=78...(23) HG2 LYS 37 - HG3 MET 42 far 0 100 0 - 8.9-11.5 Violated in 4 structures by 0.07 A. Peak 8025 from cnoeabs.peaks (1.15, 2.86, 32.22 ppm; 6.17 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 53 + HG3 MET 42 OK 99 99 100 100 3.3-5.4 8218/8848=97...(20) HG3 ARG 16 + HG3 MET 42 OK 67 85 80 99 4.5-9.3 ~8036=60, ~8040=58...(14) HB2 LEU 17 - HG3 MET 42 poor 18 90 20 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 8026 from cnoeabs.peaks (1.07, 2.86, 32.22 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 50 + HG3 MET 42 OK 100 100 100 100 2.9-6.8 8157/3.3=95, 8031/1.8=75...(16) QG1 VAL 53 + HG3 MET 42 OK 68 68 100 100 4.4-6.4 ~8019=65, 8230/8848=62...(18) HB2 LEU 35 - HG3 MET 42 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8027 from cnoeabs.peaks (0.90, 2.86, 32.22 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 78 + HG3 MET 42 OK 100 100 100 100 1.8-4.1 8847=98, 8029/1.8=83...(22) QD1 LEU 41 + HG3 MET 42 OK 79 99 90 88 4.4-7.0 2.1/7981=32...(13) QD1 ILE 19 - HG3 MET 42 far 0 93 0 - 6.0-9.2 QD1 ILE 33 - HG3 MET 42 far 0 100 0 - 9.7-11.7 Violated in 1 structures by 0.00 A. Peak 8028 from cnoeabs.peaks (0.78, 2.86, 32.22 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 38 + HG3 MET 42 OK 96 97 100 99 3.7-5.8 7882/8848=78...(11) QD2 LEU 20 + HG3 MET 42 OK 80 97 85 97 4.3-6.5 7424/3.3=74, ~7423=50...(12) Violated in 1 structures by 0.02 A. Peak 8029 from cnoeabs.peaks (0.91, 2.29, 32.22 ppm; 3.73 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 78 + HG2 MET 42 OK 100 100 100 100 1.9-3.9 8847/1.8=65, 2.1/8033=61...(20) QD1 LEU 41 - HG2 MET 42 far 15 97 15 - 4.8-7.1 QD1 LEU 41 - HG2 MET 76 far 0 63 0 - 5.7-8.5 QD1 ILE 19 - HG2 MET 42 far 0 87 0 - 6.3-9.3 QG1 VAL 78 - HG2 MET 76 far 0 68 0 - 7.5-8.9 QD1 ILE 33 - HG2 MET 76 far 0 68 0 - 8.4-10.4 QD1 ILE 33 - HG2 MET 42 far 0 100 0 - 9.9-13.0 Violated in 3 structures by 0.02 A. Peak 8030 from cnoeabs.peaks (0.77, 2.29, 32.22 ppm; 5.14 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 38 + HG2 MET 42 OK 99 100 100 99 4.2-6.3 7885/3.3=81...(9) QD2 LEU 20 + HG2 MET 42 OK 84 100 85 98 4.4-7.2 7424/3.3=80, ~7423=54...(10) QG2 ILE 38 - HG2 MET 76 far 0 68 0 - 7.0-9.1 HG2 LYS 51 - HG2 MET 42 far 0 100 0 - 9.0-13.3 QD2 LEU 20 - HG2 MET 76 far 0 67 0 - 9.8-10.8 HG3 LYS 51 - HG2 MET 42 far 0 100 0 - 9.9-13.7 Violated in 6 structures by 0.10 A. Peak 8031 from cnoeabs.peaks (1.05, 2.29, 32.22 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 50 + HG2 MET 42 OK 96 96 100 100 3.1-6.2 8157/3.3=91, ~8163=60...(16) Violated in 2 structures by 0.05 A. Peak 8032 from cnoeabs.peaks (1.15, 2.29, 32.22 ppm; 5.75 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 53 + HG2 MET 42 OK 99 99 100 100 3.2-5.6 8019/3.3=90...(23) HG3 ARG 16 + HG2 MET 42 OK 38 85 45 98 4.1-9.9 ~8036=52, ~8040=51...(14) HB2 LEU 17 - HG2 MET 42 far 5 90 5 - 6.8-11.7 QG2 VAL 53 - HG2 MET 76 far 0 65 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 8033 from cnoeabs.peaks (1.28, 2.29, 32.22 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 78 + HG2 MET 42 OK 100 100 100 100 2.8-5.2 8848/1.8=79, 2.1/8029=79...(21) QG2 VAL 78 - HG2 MET 76 far 0 66 0 - 6.3-7.7 QG2 THR 70 - HG2 MET 76 far 0 44 0 - 8.3-9.7 HG2 LYS 37 - HG2 MET 76 far 0 65 0 - 9.9-13.4 HG2 LYS 37 - HG2 MET 42 far 0 99 0 - 9.9-12.5 Violated in 6 structures by 0.21 A. Peak 8034 from cnoeabs.peaks (1.45, 2.29, 32.22 ppm; 4.71 A): 4 out of 9 assignments used, quality = 0.98: QB ALA 45 + HG2 MET 42 OK 92 92 100 100 2.0-3.9 8071/3.0=72, 8065/1.8=64...(25) QB ALA 39 + HG2 MET 42 OK 59 99 60 100 4.0-6.7 ~7935=48, ~8006=46...(22) QB ALA 79 + HG2 MET 76 OK 35 48 100 73 4.0-5.9 8869/3.4=46, 2618/3.9=34...(5) HB3 ARG 16 + HG2 MET 42 OK 23 99 25 93 4.8-8.8 ~8036=31, ~8040=30...(17) HG3 LYS 84 - HG2 MET 42 far 9 90 10 - 6.1-15.4 QB ALA 79 - HG2 MET 42 far 0 81 0 - 6.3-9.3 HG2 LYS 84 - HG2 MET 42 far 0 90 0 - 6.5-14.6 HG3 LYS 80 - HG2 MET 76 far 0 67 0 - 8.5-10.5 HG3 LYS 84 - HG2 MET 76 far 0 55 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 8035 from cnoeabs.peaks (2.78, 2.29, 32.22 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 74 - HG2 MET 76 far 0 42 0 - 7.6-9.4 HB2 PHE 74 - HG2 MET 42 far 0 73 0 - 9.4-12.6 Violated in 20 structures by 3.98 A. Peak 8036 from cnoeabs.peaks (2.95, 1.71, 34.74 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 16 + HB2 MET 42 OK 75 100 75 100 3.0-8.5 8040/1.8=76, 2.9/7311=55...(15) HE3 LYS 84 - HB2 MET 42 far 4 78 5 - 5.9-15.1 HE2 LYS 84 - HB2 MET 42 far 4 71 5 - 5.9-15.8 Violated in 14 structures by 1.04 A. Peak 8037 from cnoeabs.peaks (1.45, 1.71, 34.74 ppm; 3.96 A): 3 out of 6 assignments used, quality = 0.98: QB ALA 45 + HB2 MET 42 OK 97 97 100 100 1.9-3.3 8071=97, 8041/1.8=54...(17) QB ALA 39 + HB2 MET 42 OK 32 96 35 97 4.5-6.7 2.1/7931=43, ~8002=33...(17) HB3 ARG 16 + HB2 MET 42 OK 21 100 25 85 4.9-8.1 3.5/8036=40, 3.5/7302=27...(11) HG3 LYS 84 - HB2 MET 42 far 0 83 0 - 5.7-14.5 HG2 LYS 84 - HB2 MET 42 far 0 83 0 - 6.4-15.2 QB ALA 79 - HB2 MET 42 far 0 89 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 8038 from cnoeabs.peaks (1.07, 1.71, 34.74 ppm; 5.71 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 50 + HB2 MET 42 OK 100 100 100 100 3.4-6.1 8072/8071=91...(10) QG1 VAL 53 + HB2 MET 42 OK 64 78 90 91 4.4-7.4 8020/4.3=40, ~8032=38...(8) Violated in 0 structures by 0.00 A. Peak 8039 from cnoeabs.peaks (0.91, 1.71, 34.74 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 78 + HB2 MET 42 OK 99 99 100 100 1.9-5.0 8029/3.0=91, 8847/3.0=89...(16) QD1 LEU 41 + HB2 MET 42 OK 32 89 40 90 5.6-7.4 8027/3.0=36, ~7981=32...(11) QG2 VAL 81 - HB2 MET 42 far 10 68 15 - 5.7-8.6 QD1 ILE 19 - HB2 MET 42 far 4 71 5 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 8040 from cnoeabs.peaks (2.95, 2.27, 34.74 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.78: HD2 ARG 16 + HB3 MET 42 OK 78 98 80 100 2.7-9.5 8036/1.8=84, 2.9/7991=51...(16) HE3 LYS 84 - HG2 GLU 56 far 7 46 15 - 4.6-17.7 HE3 LYS 84 - HB3 MET 42 far 3 68 5 - 5.4-16.0 HE2 LYS 84 - HG2 GLU 56 far 2 40 5 - 5.8-18.8 HE2 LYS 84 - HB3 MET 42 far 0 60 0 - 6.7-16.0 Violated in 8 structures by 0.76 A. Peak 8041 from cnoeabs.peaks (1.46, 2.27, 34.74 ppm; 3.73 A): 2 out of 11 assignments used, quality = 0.99: QB ALA 45 + HB3 MET 42 OK 99 100 100 99 1.9-3.4 8071/1.8=68, 8078/3.0=37...(20) QB ALA 39 + HB3 MET 42 OK 27 83 35 93 4.3-6.4 2.1/8002=35, ~7931=29...(15) HG3 LYS 80 - HG2 GLU 56 poor 19 73 30 86 4.1-6.8 2671/1.8=25, ~8326=25...(18) HB3 ARG 16 - HB3 MET 42 far 5 99 5 - 4.9-7.8 HG2 LYS 84 - HB3 MET 42 far 0 63 0 - 6.0-14.5 HG3 LYS 84 - HG2 GLU 56 far 0 42 0 - 6.2-16.0 HG3 LYS 84 - HB3 MET 42 far 0 63 0 - 6.3-14.4 HG2 LYS 84 - HG2 GLU 56 far 0 42 0 - 6.7-16.1 QB ALA 79 - HB3 MET 42 far 0 98 0 - 6.8-9.5 QB ALA 79 - HG2 GLU 56 far 0 73 0 - 7.7-9.0 QB ALA 45 - HG2 GLU 56 far 0 77 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8042 from cnoeabs.peaks (1.26, 2.27, 34.74 ppm; 5.48 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 78 + HB3 MET 42 OK 93 93 100 100 3.8-5.8 8848/3.0=87, 8018/4.3=79...(17) QG2 VAL 78 - HG2 GLU 56 poor 20 67 45 65 6.5-8.2 8809/8317=24...(6) HG2 LYS 37 - HB3 MET 42 far 0 96 0 - 9.6-13.1 Violated in 4 structures by 0.04 A. Peak 8043 from cnoeabs.peaks (1.06, 2.27, 34.74 ppm; 5.16 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 50 + HB3 MET 42 OK 99 100 100 100 3.6-5.9 8157/4.3=78, 8031/3.0=60...(9) QG1 VAL 53 + HB3 MET 42 OK 46 60 85 90 5.3-6.9 8020/4.3=35, ~8032=31...(8) QG1 VAL 53 + HG2 GLU 56 OK 37 40 95 99 4.5-6.8 ~8207=46, ~1774=43...(17) QG2 VAL 50 - HG2 GLU 56 far 0 77 0 - 8.6-11.1 HB2 LEU 35 - HB3 MET 42 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (0.91, 2.27, 34.74 ppm; 4.25 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 78 + HB3 MET 42 OK 100 100 100 100 1.9-4.3 8029/3.0=71, 8847/3.0=65...(16) QG2 VAL 81 + HG2 GLU 56 OK 36 38 100 96 2.0-4.2 ~9012=45, 9009=37...(16) QD1 LEU 41 - HB3 MET 42 far 9 95 10 - 5.6-7.4 QG2 VAL 81 - HB3 MET 42 far 0 57 0 - 6.1-8.9 QD1 ILE 19 - HB3 MET 42 far 0 81 0 - 6.7-9.1 QD1 LEU 62 - HG2 GLU 56 far 0 54 0 - 7.2-9.3 QG1 VAL 78 - HG2 GLU 56 far 0 77 0 - 7.3-9.3 QD1 LEU 41 - HG2 GLU 56 far 0 69 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8046 from cnoeabs.peaks (7.00, 3.49, 49.61 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: H MET 42 + HD2 PRO 43 OK 100 100 100 100 3.2-4.0 8012=100, 8011/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 8047 from cnoeabs.peaks (7.00, 3.43, 49.61 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: H MET 42 + HD3 PRO 43 OK 100 100 100 100 3.1-4.2 4.8=100 Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (7.42, 4.17, 64.29 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.89: H ALA 45 + HA PRO 43 OK 89 93 100 95 3.6-4.9 6574/6565=76...(3) Violated in 4 structures by 0.01 A. Peak 8050 from cnoeabs.peaks (1.46, 4.17, 64.29 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 45 + HA PRO 43 OK 95 100 100 95 4.4-5.7 2.9/8049=73...(4) QB ALA 39 - HA PRO 43 poor 19 76 25 - 5.9-7.8 HB3 ARG 16 - HA PRO 43 far 0 98 0 - 6.9-9.6 Violated in 15 structures by 0.21 A. Peak 8051 from cnoeabs.peaks (4.24, 3.49, 49.61 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 41 + HD2 PRO 43 OK 94 99 100 95 3.1-4.6 7983/1.8=85, 3.6/8012=67 HA SER 86 - HD2 PRO 43 far 6 60 10 - 4.3-19.8 HA GLN 83 - HD2 PRO 43 far 0 96 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 8052 from cnoeabs.peaks (4.22, 3.43, 49.61 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 41 + HD3 PRO 43 OK 96 99 100 97 3.0-4.7 8051/1.8=69, 7983=67...(4) HA SER 86 - HD3 PRO 43 far 9 92 10 - 5.3-19.5 HA GLN 83 - HD3 PRO 43 far 0 68 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 8054 from cnoeabs.peaks (1.91, 4.01, 45.19 ppm; 5.66 A): 3 out of 7 assignments used, quality = 1.00: HB2 PRO 43 + HA3 GLY 44 OK 99 100 100 99 4.4-6.3 ~6565=75, ~1499=73...(7) QE MET 82 + HA3 GLY 44 OK 89 97 95 97 4.4-8.8 8925/3.6=74, 8914/4.9=73...(4) HB ILE 33 + HA2 GLY 32 OK 87 89 100 98 4.5-5.4 6394/3.5=96, ~7716=28...(7) QE MET 42 - HA3 GLY 44 far 5 100 5 - 7.0-9.7 HB3 PRO 11 - HA3 GLY 44 far 4 78 5 - 7.1-17.1 HB3 ARG 36 - HA2 GLY 32 far 0 87 0 - 9.9-11.6 HB VAL 69 - HA2 GLY 32 far 0 52 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8055 from cnoeabs.peaks (1.93, 3.64, 45.19 ppm; 5.59 A): 3 out of 5 assignments used, quality = 0.99: QE MET 82 + HA2 GLY 44 OK 91 100 95 96 3.4-7.7 8925/3.6=74, 8914/4.9=73...(4) HB2 PRO 43 + HA2 GLY 44 OK 86 87 100 99 4.2-6.1 ~6565=74, ~1499=72...(7) HG3 PRO 43 + HA2 GLY 44 OK 56 65 100 85 5.0-6.6 6569/3.0=54, ~6568=33...(5) HG3 PRO 11 - HA2 GLY 44 far 4 83 5 - 6.8-19.3 QE MET 42 - HA2 GLY 44 far 0 85 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 8060 from cnoeabs.peaks (2.48, 4.49, 51.68 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 49 + HA ALA 45 OK 100 100 100 100 3.2-5.0 8125/2.1=88, 8132=79...(11) HG2 MET 82 + HA ALA 45 OK 49 100 50 98 4.4-7.7 3.4/8924=73, ~8914=50...(7) HB VAL 53 - HA ALA 45 far 0 92 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8062 from cnoeabs.peaks (3.68, 1.46, 21.43 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.97: HD3 ARG 16 + QB ALA 45 OK 91 97 95 98 3.3-7.0 1.8/8064=74, 3.0/8068=65...(9) HA ALA 39 + QB ALA 45 OK 63 81 90 87 5.4-6.5 7931/8071=40...(7) Violated in 12 structures by 0.25 A. Peak 8063 from cnoeabs.peaks (3.43, 1.46, 21.43 ppm; 5.18 A): 3 out of 3 assignments used, quality = 1.00: HA VAL 50 + QB ALA 45 OK 99 99 100 100 4.0-5.1 3.2/8072=92, 3.0/8080=78...(10) HD3 PRO 43 + QB ALA 45 OK 99 100 100 99 4.0-5.9 3.8/8078=64, 4.8/8071=64...(9) HA VAL 78 + QB ALA 45 OK 86 100 100 86 5.0-6.6 8008/8017=30...(9) Violated in 0 structures by 0.00 A. Peak 8064 from cnoeabs.peaks (2.96, 1.46, 21.43 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.95: HD2 ARG 16 + QB ALA 45 OK 95 100 95 100 4.1-7.1 8155/8072=73...(9) HE3 LYS 84 - QB ALA 45 far 5 90 5 - 6.1-12.1 HE2 LYS 84 - QB ALA 45 far 4 85 5 - 5.7-11.8 Violated in 12 structures by 0.54 A. Peak 8065 from cnoeabs.peaks (2.87, 1.46, 21.43 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.97: HG3 MET 42 + QB ALA 45 OK 97 97 100 100 2.6-4.5 3.0/8071=87, 3.7/8078=63...(17) Violated in 0 structures by 0.00 A. Peak 8066 from cnoeabs.peaks (2.48, 1.46, 21.43 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 49 + QB ALA 45 OK 100 100 100 100 2.0-3.1 8125=77, 1.8/8070=75...(18) HG2 MET 82 + QB ALA 45 OK 91 100 100 91 2.3-4.9 3.4/8914=56, ~8924=28...(13) HB VAL 53 - QB ALA 45 far 0 92 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 8067 from cnoeabs.peaks (2.28, 1.46, 21.43 ppm; 3.48 A): 3 out of 5 assignments used, quality = 1.00: HB3 MET 42 + QB ALA 45 OK 99 100 100 99 1.9-3.4 1.8/8071=59, 8041=56...(19) HG3 GLU 49 + QB ALA 45 OK 95 99 100 96 2.4-4.5 3.0/8070=47, 3.0/8125=41...(12) HG2 MET 42 + QB ALA 45 OK 93 96 100 98 2.0-3.9 3.0/8071=46, 3.3/8017=38...(24) HB2 PRO 11 - QB ALA 45 far 0 63 0 - 7.0-14.0 HG2 GLU 56 - QB ALA 45 far 0 76 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8068 from cnoeabs.peaks (2.16, 1.46, 21.43 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.26: HG2 ARG 16 + QB ALA 45 OK 26 68 45 85 5.0-7.5 3.0/8064=62, 3.0/8062=39...(5) HB2 GLN 83 - QB ALA 45 far 0 89 0 - 7.2-9.6 HB3 GLN 83 - QB ALA 45 far 0 87 0 - 8.0-10.3 HB3 LEU 17 - QB ALA 45 far 0 100 0 - 8.8-11.0 Violated in 20 structures by 1.66 A. Peak 8069 from cnoeabs.peaks (1.91, 1.46, 21.43 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: QE MET 42 + QB ALA 45 OK 99 100 100 99 2.4-4.6 8017=67, 8157/8072=42...(23) QE MET 82 + QB ALA 45 OK 87 95 95 97 1.9-5.2 8914=66, 8924/2.1=41...(21) HB VAL 81 - QB ALA 45 far 0 76 0 - 4.8-6.3 HB2 PRO 43 - QB ALA 45 far 0 100 0 - 5.7-6.9 HB3 PRO 11 - QB ALA 45 far 0 85 0 - 6.5-14.5 HB2 GLU 56 - QB ALA 45 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8070 from cnoeabs.peaks (1.78, 1.46, 21.43 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 49 + QB ALA 45 OK 100 100 100 100 1.9-3.4 1.8/8125=64, 8127=44...(18) HG2 PRO 11 - QB ALA 45 far 5 100 5 - 5.1-14.7 HB2 LYS 84 - QB ALA 45 far 0 98 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 8071 from cnoeabs.peaks (1.71, 1.46, 21.43 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: HB2 MET 42 + QB ALA 45 OK 100 100 100 100 1.9-3.3 8037=62, 1.8/8041=55...(17) Violated in 0 structures by 0.00 A. Peak 8072 from cnoeabs.peaks (1.07, 1.46, 21.43 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 50 + QB ALA 45 OK 95 100 100 95 2.5-3.9 8157/8017=36, 8160=35...(16) QG1 VAL 53 - QB ALA 45 far 0 76 0 - 5.4-6.8 Violated in 5 structures by 0.04 A. Peak 8073 from cnoeabs.peaks (0.96, 1.46, 21.43 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 81 + QB ALA 45 OK 100 100 100 100 3.7-4.8 8897/8070=59, 8898=56...(16) QG2 VAL 81 + QB ALA 45 OK 39 81 55 87 5.5-6.6 2.1/8898=42...(8) Violated in 1 structures by 0.01 A. Peak 8076 from cnoeabs.peaks (3.96, 1.46, 21.43 ppm; 5.95 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 49 + QB ALA 45 OK 100 100 100 100 4.3-5.2 8121=100, 3.0/8070=98...(14) HA ARG 16 + QB ALA 45 OK 59 71 85 98 6.4-8.4 4.0/8068=79, 5.2/8064=63...(7) HA LEU 17 - QB ALA 45 far 10 99 10 - 7.2-9.1 HA CYS 54 - QB ALA 45 far 0 100 0 - 9.4-10.7 HA LYS 37 - QB ALA 45 far 0 85 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8078 from cnoeabs.peaks (4.84, 1.46, 21.43 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.96: HA MET 42 + QB ALA 45 OK 96 96 100 100 2.7-4.0 3.0/8071=82...(12) Violated in 0 structures by 0.00 A. Peak 8079 from cnoeabs.peaks (7.84, 1.46, 21.43 ppm; 5.43 A): 1 out of 2 assignments used, quality = 0.89: H GLU 49 + QB ALA 45 OK 89 89 100 100 3.8-4.6 8120=86, 3.7/8070=84...(11) H SER 86 - QB ALA 45 far 0 96 0 - 8.5-14.6 Violated in 0 structures by 0.00 A. Peak 8080 from cnoeabs.peaks (8.05, 1.46, 21.43 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H VAL 50 + QB ALA 45 OK 100 100 100 100 3.6-4.5 6634/8072=83, 8147=65...(13) H LEU 17 - QB ALA 45 far 0 100 0 - 7.6-9.5 H ASP 18 - QB ALA 45 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 8083 from cnoeabs.peaks (8.31, 4.36, 65.47 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.96: H ALA 48 + HB3 SER 46 OK 96 97 100 100 2.2-3.6 8108=95, 8109/3.0=72...(5) Violated in 0 structures by 0.00 A. Peak 8089 from cnoeabs.peaks (1.77, 3.64, 47.85 ppm; 5.75 A): 2 out of 2 assignments used, quality = 0.97: HB3 GLU 49 + HA2 GLY 47 OK 92 100 95 97 4.8-8.0 4.2/6622=76...(6) HG2 PRO 11 + HA2 GLY 47 OK 64 99 65 100 2.0-12.7 7404/8092=82, ~8097=76...(11) Violated in 3 structures by 0.08 A. Peak 8090 from cnoeabs.peaks (1.06, 3.64, 47.85 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 50 + HA2 GLY 47 OK 100 100 100 100 2.0-4.3 8093/1.8=71...(14) QG1 VAL 53 - HA2 GLY 47 far 0 65 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 8091 from cnoeabs.peaks (1.00, 3.64, 47.85 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 19 + HA2 GLY 47 OK 94 100 95 99 3.0-6.1 349/8092=71, 7384/1.8=49...(12) QG1 VAL 50 + HA2 GLY 47 OK 93 98 95 100 4.0-5.9 2.1/8090=71, 2.1/1630=52...(13) Violated in 2 structures by 0.03 A. Peak 8092 from cnoeabs.peaks (0.89, 3.64, 47.85 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 19 + HA2 GLY 47 OK 99 100 100 99 2.0-4.1 7390=83, 8095/1.8=73...(15) QG1 VAL 78 - HA2 GLY 47 far 0 81 0 - 8.6-11.0 Violated in 1 structures by 0.01 A. Peak 8093 from cnoeabs.peaks (1.07, 4.09, 47.85 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 50 + HA3 GLY 47 OK 100 100 100 100 2.3-4.4 8090/1.8=85, 8154=78...(15) QG1 VAL 53 - HA3 GLY 47 far 0 76 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 8094 from cnoeabs.peaks (1.00, 4.09, 47.85 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 19 + HA3 GLY 47 OK 94 100 95 99 3.2-6.5 349/8095=71, 7384=52...(11) QG1 VAL 50 + HA3 GLY 47 OK 88 98 90 100 4.1-6.0 2.1/8093=66, ~8090=52...(11) Violated in 5 structures by 0.10 A. Peak 8095 from cnoeabs.peaks (0.88, 4.09, 47.85 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.96: QD1 ILE 19 + HA3 GLY 47 OK 96 99 100 96 2.1-4.3 8092/1.8=75, 349/7384=31...(13) QG1 VAL 78 - HA3 GLY 47 far 0 71 0 - 8.8-11.0 Violated in 1 structures by 0.02 A. Peak 8096 from cnoeabs.peaks (1.37, 4.09, 47.85 ppm; 5.62 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 48 + HA3 GLY 47 OK 99 99 100 100 4.3-5.0 4.7=100 HB3 LEU 20 - HA3 GLY 47 far 0 100 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 8097 from cnoeabs.peaks (1.94, 4.09, 47.85 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.47: HG3 PRO 11 + HA3 GLY 47 OK 47 100 55 86 2.7-14.1 ~7245=41, 1.8/8100=36...(8) QE MET 82 - HA3 GLY 47 far 0 81 0 - 8.3-12.5 HG2 GLU 13 - HA3 GLY 47 far 0 73 0 - 9.9-13.7 Violated in 11 structures by 2.60 A. Peak 8098 from cnoeabs.peaks (1.38, 3.64, 47.85 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 48 + HA2 GLY 47 OK 100 100 100 100 4.4-5.0 4.7=100 HB3 LEU 20 - HA2 GLY 47 far 0 95 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 8099 from cnoeabs.peaks (1.96, 3.64, 47.85 ppm; 5.75 A): 3 out of 5 assignments used, quality = 0.98: HB ILE 19 + HA2 GLY 47 OK 78 78 100 100 4.3-6.9 3.2/8092=95, ~8095=73...(12) HG12 ILE 19 + HA2 GLY 47 OK 76 76 100 100 4.6-7.1 2.1/8092=100, ~8095=87...(9) HG3 PRO 11 + HA2 GLY 47 OK 57 97 60 98 2.3-13.5 8097/1.8=78, ~7245=53...(8) HB3 HIS 4 - HA2 GLY 47 far 4 89 5 - 3.7-27.4 HG2 GLU 13 - HA2 GLY 47 far 0 98 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 8100 from cnoeabs.peaks (1.77, 4.09, 47.85 ppm; 5.66 A): 2 out of 2 assignments used, quality = 0.80: HG2 PRO 11 + HA3 GLY 47 OK 60 92 65 100 2.0-12.6 1.8/8097=93...(11) HB3 GLU 49 + HA3 GLY 47 OK 51 95 55 99 5.0-8.1 4.2/6623=65, 3.7/8103=65...(7) Violated in 4 structures by 0.12 A. Peak 8101 from cnoeabs.peaks (4.38, 4.09, 47.85 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.84: HB3 SER 46 + HA3 GLY 47 OK 84 85 100 99 4.1-4.6 6594/3.0=66, 3.0/8102=64...(5) Violated in 2 structures by 0.00 A. Peak 8102 from cnoeabs.peaks (4.64, 4.09, 47.85 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.96: HA SER 46 + HA3 GLY 47 OK 96 97 100 99 4.3-4.6 6592/3.0=79, 3.0/8101=63...(7) HA HIS 3 - HA3 GLY 47 far 0 100 0 - 7.1-31.5 Violated in 9 structures by 0.03 A. Peak 8103 from cnoeabs.peaks (7.83, 4.09, 47.85 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.99: H GLU 49 + HA3 GLY 47 OK 99 99 100 100 4.4-5.1 6605/3.6=90, 6613/4.7=79...(9) Violated in 0 structures by 0.00 A. Peak 8105 from cnoeabs.peaks (9.07, 4.09, 47.85 ppm; 5.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 8110 from cnoeabs.peaks (2.25, 1.38, 17.98 ppm; 4.61 A): 2 out of 9 assignments used, quality = 0.88: HG3 GLU 49 + QB ALA 48 OK 78 83 100 94 3.2-4.8 6618/6613=61...(7) HB VAL 50 + QB ALA 48 OK 46 63 95 78 5.5-7.2 3.9/8148=38, 1631/4.7=22...(8) HG2 GLU 64 - QB ALA 61 poor 5 26 20 - 3.6-6.8 HB2 PRO 11 - QB ALA 48 far 0 100 0 - 6.3-15.4 HB3 MET 42 - QB ALA 48 far 0 71 0 - 8.1-10.4 HB2 ARG 16 - QB ALA 48 far 0 68 0 - 8.3-10.5 HG2 GLU 56 - QB ALA 61 far 0 56 0 - 8.6-9.9 HG2 GLU 56 - QB ALA 48 far 0 100 0 - 9.2-10.8 HG2 GLN 71 - QB ALA 61 far 0 44 0 - 9.6-10.4 Violated in 1 structures by 0.01 A. Peak 8111 from cnoeabs.peaks (1.63, 1.38, 17.98 ppm; 3.86 A): 4 out of 7 assignments used, quality = 0.99: HB2 LYS 51 + QB ALA 48 OK 91 100 100 91 3.9-4.8 1664/2.1=71, ~1676=42...(8) HG3 ARG 66 + QB ALA 61 OK 56 56 100 100 2.4-5.1 3.0/8998=57, 3.0/8999=55...(21) HG2 ARG 66 + QB ALA 61 OK 55 55 100 100 2.7-5.3 3.0/8998=57, 3.0/8999=55...(21) HG LEU 62 + QB ALA 61 OK 44 56 80 97 3.4-5.6 6832/6828=57...(12) HB3 MET 76 - QB ALA 61 far 0 55 0 - 6.3-8.5 HD3 LYS 84 - QB ALA 48 far 0 60 0 - 8.5-15.5 HG LEU 20 - QB ALA 48 far 0 96 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8112 from cnoeabs.peaks (2.71, 4.04, 54.81 ppm; 5.01 A): 3 out of 5 assignments used, quality = 1.00: HG3 MET 82 + HA ALA 79 OK 94 95 100 99 3.6-6.1 8913/8851=71...(10) HE2 LYS 51 + HA ALA 48 OK 82 99 85 97 2.0-7.7 4.9/1664=60, 4.9/1676=56...(8) HE3 LYS 51 + HA ALA 48 OK 77 100 80 97 2.3-7.4 4.9/1664=60, 4.9/1676=56...(8) HB3 ASP 85 - HA ALA 79 far 5 93 5 - 4.4-14.2 HB3 ASP 85 - HA ALA 48 far 0 99 0 - 9.1-22.6 Violated in 1 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (0.91, 4.04, 54.81 ppm; 4.96 A): 3 out of 4 assignments used, quality = 0.99: QG1 VAL 78 + HA ALA 79 OK 95 95 100 100 3.2-3.9 8851=100, 2604/3.0=84...(17) QD1 LEU 41 + HA ALA 79 OK 68 88 95 81 4.9-6.9 7108/3.0=37, 3.1/8866=29...(8) QD1 ILE 19 + HA ALA 48 OK 55 83 95 70 4.2-7.0 8190/6641=45...(4) QG1 VAL 78 - HA ALA 48 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8114 from cnoeabs.peaks (0.78, 4.04, 54.81 ppm; 5.29 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 51 + HA ALA 48 OK 94 95 100 100 2.0-5.8 3.0/1664=91, 3.0/1676=85...(14) HG3 LYS 51 + HA ALA 48 OK 93 93 100 100 3.4-6.0 3.0/1664=91, 3.0/1676=85...(14) QG2 ILE 38 - HA ALA 79 far 0 88 0 - 6.9-8.0 QD2 LEU 20 - HA ALA 48 far 0 95 0 - 8.2-9.6 QD2 LEU 20 - HA ALA 79 far 0 87 0 - 8.7-10.1 QD1 ILE 22 - HA ALA 48 far 0 85 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.46, 3.96, 59.00 ppm; 5.39 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 45 + HA GLU 49 OK 100 100 100 100 4.3-5.2 8070/3.0=92, 8125/3.0=87...(14) HG2 LYS 84 - HA GLU 49 far 0 68 0 - 8.0-14.3 HG3 LYS 84 - HA GLU 49 far 0 68 0 - 8.2-14.4 HB3 ARG 16 - HA GLU 49 far 0 100 0 - 8.7-10.3 QB ALA 39 - HA GLU 49 far 0 87 0 - 9.1-10.9 HG3 LYS 80 - HA GLU 49 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8122 from cnoeabs.peaks (1.38, 3.96, 59.00 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 48 + HA GLU 49 OK 99 100 100 100 3.6-3.7 6613/2.9=90, ~6605=45...(10) HG2 LYS 80 - HA GLU 49 far 0 81 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 8123 from cnoeabs.peaks (1.16, 3.96, 59.00 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 53 + HA GLU 49 OK 98 100 100 98 3.7-5.1 8901/8889=75...(12) QG2 THR 55 - HA GLU 49 far 0 98 0 - 8.4-9.5 HG3 ARG 16 - HA GLU 49 far 0 63 0 - 9.8-12.9 Violated in 1 structures by 0.01 A. Peak 8124 from cnoeabs.peaks (0.95, 3.96, 59.00 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 81 + HA GLU 49 OK 95 96 100 100 2.3-3.8 8889=82, 8897/3.0=49...(15) QG2 VAL 81 + HA GLU 49 OK 85 97 90 97 4.3-5.8 2.1/8889=65...(15) Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (1.46, 2.48, 29.34 ppm; 4.24 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 45 + HB2 GLU 49 OK 100 100 100 100 2.0-3.1 8070/1.8=85, 3.6/8086=57...(18) HB3 ARG 16 - HB2 GLU 49 far 0 100 0 - 6.5-9.0 QB ALA 39 - HB2 GLU 49 far 0 87 0 - 7.5-9.4 HG2 LYS 84 - HB2 GLU 49 far 0 68 0 - 8.0-12.9 HG3 LYS 84 - HB2 GLU 49 far 0 68 0 - 8.4-12.9 QB ALA 79 - HB2 GLU 49 far 0 97 0 - 8.9-11.5 HG3 LYS 80 - HB2 GLU 49 far 0 99 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (0.94, 2.48, 29.34 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.97: QG1 VAL 81 + HB2 GLU 49 OK 90 90 100 100 2.0-4.6 8897/1.8=78, 8889/3.0=66...(18) QG2 VAL 81 + HB2 GLU 49 OK 64 99 65 100 4.3-6.9 ~8897=59, ~8889=46...(16) Violated in 1 structures by 0.00 A. Peak 8127 from cnoeabs.peaks (1.45, 1.78, 29.34 ppm; 4.91 A): 1 out of 7 assignments used, quality = 0.90: QB ALA 45 + HB3 GLU 49 OK 90 90 100 100 1.9-3.4 8070=90, 8125/1.8=86...(18) HB3 ARG 16 - HB3 GLU 49 far 0 99 0 - 6.4-9.2 QB ALA 39 - HB3 GLU 49 far 0 99 0 - 7.3-9.8 HG3 LYS 84 - HB3 GLU 49 far 0 92 0 - 8.2-13.4 HG2 LYS 84 - HB3 GLU 49 far 0 92 0 - 8.2-12.5 QB ALA 79 - HB3 GLU 49 far 0 78 0 - 9.2-11.1 HG3 LYS 80 - HB3 GLU 49 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (0.96, 2.20, 37.63 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 81 + HG2 GLU 49 OK 100 100 100 100 2.1-4.8 8894=100, 8130/1.8=77...(10) QG2 VAL 81 + HG2 GLU 49 OK 37 83 45 99 4.6-7.2 2.1/8894=81, ~8130=53...(11) Violated in 3 structures by 0.04 A. Peak 8129 from cnoeabs.peaks (1.39, 2.27, 37.63 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 48 + HG3 GLU 49 OK 92 92 100 100 3.2-4.8 3.7/6618=94...(7) HG2 LYS 80 - HG3 GLU 49 far 0 100 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (0.95, 2.27, 37.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 81 + HG3 GLU 49 OK 98 99 100 100 2.5-5.7 8894/1.8=85, 8897/3.0=66...(13) QG2 VAL 81 - HG3 GLU 49 far 9 93 10 - 4.8-8.1 Violated in 10 structures by 0.31 A. Peak 8132 from cnoeabs.peaks (4.49, 2.48, 29.34 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 45 + HB2 GLU 49 OK 100 100 100 100 3.2-5.0 2.1/8125=95...(11) Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (9.31, 2.48, 29.34 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.97: H SER 46 + HB2 GLU 49 OK 97 97 100 100 2.0-4.8 8086=95, 8084/1.8=76...(9) Violated in 2 structures by 0.02 A. Peak 8139 from cnoeabs.peaks (9.32, 1.78, 29.34 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H SER 46 + HB3 GLU 49 OK 100 100 100 100 2.1-4.7 8084=97, 8086/1.8=89...(9) Violated in 4 structures by 0.04 A. Peak 8141 from cnoeabs.peaks (7.68, 3.42, 66.96 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.98: H LYS 80 + HA VAL 78 OK 98 98 100 100 3.8-4.8 7118=98, 7119/3.6=93...(9) H LYS 80 - HA VAL 50 far 0 94 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8142 from cnoeabs.peaks (7.18, 1.07, 21.75 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.42: HD2 HIS 23 + QG2 VAL 50 OK 42 78 80 67 4.0-6.3 7506/2.1=29...(9) H LYS 37 - QG2 VAL 50 far 0 97 0 - 9.1-11.5 H ARG 25 - QG2 VAL 50 far 0 76 0 - 9.9-11.3 Violated in 18 structures by 0.88 A. Peak 8143 from cnoeabs.peaks (8.20, 0.99, 22.95 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: H LEU 20 + QG1 VAL 50 OK 99 99 100 99 2.5-3.8 6161=48, 6151/8144=38...(21) H GLY 52 + QG1 VAL 50 OK 92 98 100 94 4.5-5.8 6665/4.4=55, 6664/3.2=40...(11) HE22 GLN 71 - QG1 VAL 50 far 0 60 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8144 from cnoeabs.peaks (7.79, 0.99, 22.95 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.96: H ILE 19 + QG1 VAL 50 OK 96 97 100 99 3.8-5.0 6147=46, 3.8/338=42...(14) HE1 HIS 23 - QG1 VAL 50 poor 14 97 30 49 5.2-7.8 4.2/8145=33, 5.3/7501=9...(6) Violated in 0 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (7.16, 0.99, 22.95 ppm; 4.70 A): 3 out of 4 assignments used, quality = 0.98: HD2 HIS 23 + QG1 VAL 50 OK 93 100 100 93 2.0-4.8 8142/2.1=49, 7506=48...(15) QD PHE 74 + QG1 VAL 50 OK 59 97 100 61 4.9-5.9 7863/1307=21...(7) HZ PHE 74 + QG1 VAL 50 OK 20 97 55 37 5.3-7.1 7863/1307=10...(6) H ARG 25 - QG1 VAL 50 far 0 100 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 8151 from cnoeabs.peaks (3.92, 0.99, 22.95 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 16 + QG1 VAL 50 OK 93 99 100 94 3.5-5.0 8718=42, 193/8144=25...(20) HA LEU 17 + QG1 VAL 50 OK 57 71 100 80 3.8-5.0 6154/6161=18...(18) HB2 SER 46 - QG1 VAL 50 far 0 85 0 - 6.5-9.2 HA LYS 37 - QG1 VAL 50 far 0 95 0 - 8.9-10.8 Violated in 7 structures by 0.06 A. Peak 8152 from cnoeabs.peaks (3.65, 1.07, 21.75 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: HA2 GLY 47 + QG2 VAL 50 OK 99 100 100 99 2.0-4.3 8090=67, 1.8/8093=53...(14) HD3 ARG 16 + QG2 VAL 50 OK 64 76 90 94 3.0-6.3 1.8/8155=67, 7297=33...(15) HA ILE 38 - QG2 VAL 50 far 0 68 0 - 7.2-9.5 HA2 GLY 44 - QG2 VAL 50 far 0 97 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 8153 from cnoeabs.peaks (3.94, 1.07, 21.75 ppm; 3.99 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 16 + QG2 VAL 50 OK 92 99 100 93 3.4-4.5 8151/2.1=37, 5.2/8155=32...(16) HA GLU 49 + QG2 VAL 50 OK 90 92 100 98 4.7-5.0 3.6/6634=66, 2.9/8131=49...(16) HA LEU 17 + QG2 VAL 50 OK 61 97 85 74 4.3-5.7 8151/2.1=22...(14) HA CYS 54 - QG2 VAL 50 far 0 90 0 - 7.2-8.2 HA LYS 37 - QG2 VAL 50 far 0 100 0 - 8.9-11.4 Violated in 1 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (4.07, 1.07, 21.75 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.83: HA3 GLY 47 + QG2 VAL 50 OK 83 83 100 100 2.3-4.4 1.8/8090=88, 8093=83...(15) HB3 SER 24 - QG2 VAL 50 far 0 97 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 8155 from cnoeabs.peaks (2.95, 1.07, 21.75 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.89: HD2 ARG 16 + QG2 VAL 50 OK 89 100 90 99 2.5-6.4 7303=70, 1.8/7297=50...(17) HE3 LYS 84 - QG2 VAL 50 far 0 85 0 - 9.5-14.3 HE2 LYS 84 - QG2 VAL 50 far 0 78 0 - 9.8-14.2 Violated in 15 structures by 0.63 A. Peak 8156 from cnoeabs.peaks (2.00, 1.07, 21.75 ppm; 4.10 A): 2 out of 8 assignments used, quality = 0.99: HG12 ILE 19 + QG2 VAL 50 OK 88 90 100 98 4.0-5.5 3.1/1642=39, 354/2.1=36...(17) HB ILE 19 + QG2 VAL 50 OK 88 89 100 99 2.5-4.0 ~7387=48, 2.1/1642=45...(24) HB2 LEU 20 - QG2 VAL 50 poor 20 100 20 - 5.5-6.4 HB3 HIS 4 - QG2 VAL 50 far 0 78 0 - 6.5-23.5 HB2 GLU 13 - QG2 VAL 50 far 0 85 0 - 7.6-9.9 HB2 LYS 21 - QG2 VAL 50 far 0 89 0 - 8.3-9.3 HB3 GLU 14 - QG2 VAL 50 far 0 99 0 - 9.2-10.7 HB2 GLU 14 - QG2 VAL 50 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8157 from cnoeabs.peaks (1.92, 1.07, 21.75 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.97: QE MET 42 + QG2 VAL 50 OK 97 99 100 99 1.7-3.5 8020=56, 8163/2.1=43...(23) HB3 PRO 11 - QG2 VAL 50 far 7 68 10 - 4.3-11.7 QE MET 82 - QG2 VAL 50 far 0 99 0 - 5.5-7.3 HB VAL 81 - QG2 VAL 50 far 0 90 0 - 6.1-7.5 HB2 PRO 43 - QG2 VAL 50 far 0 99 0 - 8.5-11.4 HB2 GLU 56 - QG2 VAL 50 far 0 100 0 - 9.7-10.9 Violated in 1 structures by 0.01 A. Peak 8158 from cnoeabs.peaks (1.77, 1.07, 21.75 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.95: HB3 GLU 49 + QG2 VAL 50 OK 95 97 100 98 3.3-4.5 4.2/6634=61...(13) HG2 PRO 11 - QG2 VAL 50 poor 18 95 60 32 3.5-11.7 8100/8093=16...(6) HB3 LEU 41 - QG2 VAL 50 far 0 63 0 - 7.2-10.0 HB3 LYS 21 - QG2 VAL 50 far 0 71 0 - 9.3-10.3 HB2 LYS 84 - QG2 VAL 50 far 0 100 0 - 9.8-13.5 Violated in 5 structures by 0.05 A. Peak 8159 from cnoeabs.peaks (1.65, 1.07, 21.75 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.72: HG LEU 20 + QG2 VAL 50 OK 61 63 100 97 3.0-4.2 2.1/8176=44, 8164/2.1=34...(23) HB2 LYS 51 + QG2 VAL 50 OK 29 93 35 90 4.7-6.3 6650/6647=49...(14) QB ALA 77 - QG2 VAL 50 far 0 87 0 - 6.8-7.5 HD2 LYS 21 - QG2 VAL 50 far 0 78 0 - 7.1-9.4 HG12 ILE 22 - QG2 VAL 50 far 0 97 0 - 8.1-10.0 HD3 LYS 21 - QG2 VAL 50 far 0 78 0 - 8.3-10.5 HD2 LYS 84 - QG2 VAL 50 far 0 93 0 - 9.6-14.2 HD3 LYS 84 - QG2 VAL 50 far 0 95 0 - 9.9-14.3 Violated in 5 structures by 0.01 A. Peak 8160 from cnoeabs.peaks (1.44, 1.07, 21.75 ppm; 3.16 A): 3 out of 7 assignments used, quality = 0.98: QB ALA 45 + QG2 VAL 50 OK 82 87 100 94 2.5-3.9 8072=67, 8017/8157=25...(16) HB3 ARG 16 + QG2 VAL 50 OK 78 98 100 79 2.0-3.8 3.5/8155=30, 1.8/1640=21...(16) QB ALA 39 + QG2 VAL 50 OK 45 100 80 56 3.2-5.2 8017/8157=13, 236/8155=8...(17) HG LEU 35 - QG2 VAL 50 far 0 68 0 - 9.0-10.7 QB ALA 79 - QG2 VAL 50 far 0 73 0 - 9.0-10.5 HG3 LYS 84 - QG2 VAL 50 far 0 95 0 - 9.3-13.4 HG2 LYS 84 - QG2 VAL 50 far 0 95 0 - 9.9-13.4 Violated in 1 structures by 0.01 A. Peak 8161 from cnoeabs.peaks (2.44, 0.99, 22.95 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.77: HB VAL 53 + QG1 VAL 50 OK 69 71 100 98 2.9-3.6 2.1/1647=37, ~1786=30...(22) HG CYS 54 + QG1 VAL 50 OK 25 100 75 34 2.7-7.3 8183/8185=15...(3) HG3 GLU 40 - QG1 VAL 50 far 0 85 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 8162 from cnoeabs.peaks (1.98, 0.99, 22.95 ppm; 3.63 A): 3 out of 11 assignments used, quality = 1.00: HB ILE 19 + QG1 VAL 50 OK 99 100 100 99 1.9-3.2 338=49, ~7387=37...(29) HG12 ILE 19 + QG1 VAL 50 OK 99 100 100 99 3.7-5.1 354=48, 2.1/370=32...(23) HB2 LEU 20 + QG1 VAL 50 OK 86 89 100 97 3.8-4.8 3.0/8164=41, 3.1/7441=29...(22) HB3 HIS 4 - QG1 VAL 50 far 0 100 0 - 6.4-22.4 HB2 LYS 21 - QG1 VAL 50 far 0 100 0 - 6.5-8.1 HG2 GLU 13 - QG1 VAL 50 far 0 97 0 - 7.2-11.3 HB2 GLU 13 - QG1 VAL 50 far 0 100 0 - 7.9-11.1 HB2 GLU 14 - QG1 VAL 50 far 0 96 0 - 9.3-10.9 HB3 GLU 14 - QG1 VAL 50 far 0 65 0 - 9.4-11.1 HG3 PRO 43 - QG1 VAL 50 far 0 73 0 - 9.5-11.9 HB2 GLU 75 - QG1 VAL 50 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8163 from cnoeabs.peaks (1.91, 0.99, 22.95 ppm; 4.27 A): 1 out of 8 assignments used, quality = 1.00: QE MET 42 + QG1 VAL 50 OK 100 100 100 100 1.9-3.1 8157/2.1=87, 7995/3.9=47...(19) QE MET 82 - QG1 VAL 50 far 5 92 5 - 5.7-8.7 HB3 PRO 11 - QG1 VAL 50 far 4 89 5 - 5.2-12.0 HB VAL 81 - QG1 VAL 50 far 0 71 0 - 6.3-7.4 HB2 GLU 56 - QG1 VAL 50 far 0 95 0 - 8.6-10.0 QE MET 59 - QG1 VAL 50 far 0 63 0 - 9.4-12.6 HB3 ARG 36 - QG1 VAL 50 far 0 89 0 - 9.5-11.3 HB2 PRO 43 - QG1 VAL 50 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (1.63, 0.99, 22.95 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 20 + QG1 VAL 50 OK 98 99 100 98 1.9-2.6 2.1/7441=37, 1315=32...(30) HB2 LYS 51 + QG1 VAL 50 OK 35 99 40 88 4.2-6.7 6650/4.4=41, 3.0/8185=24...(15) HD2 LYS 21 - QG1 VAL 50 far 0 100 0 - 5.8-8.0 HD3 LYS 21 - QG1 VAL 50 far 0 100 0 - 6.9-8.9 HG12 ILE 38 - QG1 VAL 50 far 0 99 0 - 7.1-8.6 HD3 LYS 37 - QG1 VAL 50 far 0 90 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (1.41, 0.99, 22.95 ppm; 4.54 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 48 - QG1 VAL 50 far 0 65 0 - 6.2-6.6 HG LEU 35 - QG1 VAL 50 far 0 96 0 - 7.1-9.0 HG3 LYS 26 - QG1 VAL 50 far 0 100 0 - 8.8-12.7 HG2 LYS 26 - QG1 VAL 50 far 0 100 0 - 9.1-14.1 HG3 LYS 84 - QG1 VAL 50 far 0 71 0 - 9.2-15.0 HG2 LYS 84 - QG1 VAL 50 far 0 71 0 - 9.5-14.3 Violated in 20 structures by 1.44 A. Peak 8166 from cnoeabs.peaks (1.45, 3.43, 66.88 ppm; 4.62 A): 4 out of 10 assignments used, quality = 0.99: QB ALA 45 + HA VAL 50 OK 90 92 100 98 4.0-5.1 8072/1639=75...(10) QB ALA 79 + HA VAL 78 OK 75 75 100 100 5.0-5.0 7111/3.6=68, 8832/3.0=54...(21) QB ALA 45 + HA VAL 78 OK 44 87 65 79 5.0-6.6 8017/8008=25...(9) QB ALA 39 + HA VAL 50 OK 29 99 45 66 5.3-7.3 8229/8224=22...(9) HB3 ARG 16 - HA VAL 50 far 15 99 15 - 5.5-7.3 HG2 LYS 84 - HA VAL 78 far 0 85 0 - 6.6-12.1 HG3 LYS 84 - HA VAL 78 far 0 85 0 - 7.2-12.5 HG3 LYS 80 - HA VAL 78 far 0 97 0 - 7.3-8.1 QB ALA 39 - HA VAL 78 far 0 95 0 - 7.5-8.7 QB ALA 79 - HA VAL 50 far 0 81 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (1.66, 3.43, 66.88 ppm; 4.68 A): 3 out of 5 assignments used, quality = 0.99: QB ALA 77 + HA VAL 78 OK 97 97 100 100 3.7-3.9 7093/3.0=85, 4.9=85...(22) HB2 LYS 51 + HA VAL 50 OK 55 60 95 96 5.6-6.2 6650/3.6=47, 4.4/6664=40...(19) QB ALA 77 + HA VAL 50 OK 41 100 45 91 5.9-6.9 8228/8224=38...(10) HD2 LYS 84 - HA VAL 78 far 0 97 0 - 7.5-12.2 HD3 LYS 84 - HA VAL 78 far 0 97 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 8168 from cnoeabs.peaks (1.78, 3.43, 66.88 ppm; 5.29 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 49 + HA VAL 50 OK 100 100 100 100 4.1-4.8 6629/3.0=86...(14) QE MET 76 - HA VAL 78 poor 19 96 20 - 6.4-8.4 HB3 GLU 49 - HA VAL 78 poor 17 97 35 48 5.8-7.8 8897/8891=30...(4) HG2 PRO 11 - HA VAL 50 far 0 100 0 - 7.0-17.0 HB2 LYS 84 - HA VAL 78 far 0 95 0 - 7.3-10.9 HB2 LYS 84 - HA VAL 50 far 0 99 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (4.04, 3.43, 66.88 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.96: HA ALA 79 + HA VAL 78 OK 91 91 100 100 4.7-4.8 8851/3.2=74, 3.6/7118=55...(21) HA ALA 48 + HA VAL 50 OK 59 100 60 99 6.2-6.9 6641/3.6=72, 6625/3.0=62...(12) HA MET 76 - HA VAL 78 far 3 55 5 - 6.3-6.6 HA PHE 74 - HA VAL 78 far 0 83 0 - 6.5-7.3 HD3 PRO 11 - HA VAL 50 far 0 92 0 - 8.4-18.7 HA PHE 74 - HA VAL 50 far 0 89 0 - 8.7-9.7 HB3 SER 24 - HA VAL 50 far 0 89 0 - 9.0-11.6 HA ALA 79 - HA VAL 50 far 0 96 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8174 from cnoeabs.peaks (0.76, 3.43, 66.88 ppm; 4.45 A): 6 out of 10 assignments used, quality = 1.00: QD2 LEU 20 + HA VAL 50 OK 99 100 100 99 3.4-4.8 8176/1639=41...(32) QG2 ILE 38 + HA VAL 78 OK 96 96 100 100 4.5-5.1 7882/3.2=80, 7886/3.0=37...(22) QG2 ILE 38 + HA VAL 50 OK 73 100 85 87 5.1-6.1 7885/8008=35...(10) QD2 LEU 20 + HA VAL 78 OK 68 97 80 87 5.3-6.6 8858/3.2=38...(11) HG3 LYS 51 + HA VAL 50 OK 28 100 30 92 5.7-7.3 6653/3.6=34...(22) HG2 LYS 51 + HA VAL 50 OK 23 100 25 92 5.3-7.8 6653/3.6=34...(23) QD1 LEU 17 - HA VAL 50 far 0 73 0 - 7.3-8.9 QD1 ILE 22 - HA VAL 50 far 0 100 0 - 8.7-9.9 QD1 LEU 17 - HA VAL 78 far 0 68 0 - 9.3-10.6 HG3 LYS 51 - HA VAL 78 far 0 97 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 8175 from cnoeabs.peaks (0.76, 2.22, 30.84 ppm; 4.96 A): 3 out of 12 assignments used, quality = 1.00: QD2 LEU 20 + HB VAL 50 OK 99 99 100 100 3.9-5.8 8176/2.1=57, ~8164=52...(23) HG3 LYS 51 + HB VAL 50 OK 77 99 80 97 3.9-6.8 5.0/6646=62, 3.0/8178=35...(18) HG2 LYS 51 + HB VAL 50 OK 67 99 70 97 3.4-7.0 5.0/6646=62, 3.0/8178=35...(18) QG2 ILE 38 - HB VAL 50 far 5 98 5 - 6.3-7.9 QD1 LEU 17 - HB2 ARG 16 far 2 45 5 - 5.6-7.0 QD2 LEU 20 - HB2 ARG 16 far 0 59 0 - 6.6-8.9 QD1 ILE 22 - HB VAL 50 far 0 100 0 - 6.7-8.1 QD1 LEU 17 - HB VAL 50 far 0 83 0 - 6.8-9.0 QG2 ILE 38 - HB2 ARG 16 far 0 58 0 - 7.0-10.0 QD1 ILE 22 - HB2 ARG 16 far 0 62 0 - 7.8-8.4 HG2 LYS 51 - HB2 ARG 16 far 0 59 0 - 8.3-14.3 HG3 LYS 51 - HB2 ARG 16 far 0 60 0 - 8.4-14.2 Violated in 2 structures by 0.01 A. Peak 8176 from cnoeabs.peaks (0.75, 1.07, 21.75 ppm; 3.94 A): 3 out of 6 assignments used, quality = 0.98: QD2 LEU 20 + QG2 VAL 50 OK 95 96 100 100 3.7-4.8 7424/8157=49...(31) QG2 ILE 38 + QG2 VAL 50 OK 37 95 50 79 4.9-6.7 7885/8157=45...(13) HG2 LYS 51 + QG2 VAL 50 OK 24 96 30 84 4.8-7.7 5.0/6647=33, 3.0/8159=19...(18) HG3 LYS 51 - QG2 VAL 50 poor 19 97 20 - 4.1-7.4 QD1 LEU 17 - QG2 VAL 50 far 5 90 5 - 5.2-6.6 QD1 ILE 22 - QG2 VAL 50 far 0 99 0 - 5.8-7.4 Violated in 15 structures by 0.08 A. Peak 8177 from cnoeabs.peaks (0.75, 0.99, 22.95 ppm; 3.32 A): 3 out of 7 assignments used, quality = 0.98: QD2 LEU 20 + QG1 VAL 50 OK 89 90 100 98 2.0-3.1 2.1/8164=42, 7444=34...(33) QD1 LEU 20 + QG1 VAL 50 OK 61 63 100 98 1.9-3.5 2.1/8164=42, 7441=29...(36) QG2 ILE 38 + QG1 VAL 50 OK 55 89 80 77 4.0-5.1 1307=33, 7885/8163=26...(13) HG3 LYS 51 - QG1 VAL 50 poor 17 92 25 72 3.7-6.6 4.0/8185=15, 3.0/8187=15...(17) HG2 LYS 51 - QG1 VAL 50 poor 16 90 25 72 4.2-7.1 4.0/8185=15, 3.0/8187=15...(16) QD1 LEU 17 - QG1 VAL 50 far 10 96 10 - 4.6-6.1 QD1 ILE 22 - QG1 VAL 50 far 0 97 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (1.64, 2.22, 30.84 ppm; 5.15 A): 2 out of 10 assignments used, quality = 1.00: HB2 LYS 51 + HB VAL 50 OK 99 99 100 100 4.0-6.3 6650/6646=89, ~8187=32...(16) HG LEU 20 + HB VAL 50 OK 81 81 100 100 2.7-5.1 8159/2.1=63, 8164/2.1=60...(20) HG LEU 20 - HB2 ARG 16 far 0 43 0 - 6.8-8.3 QB ALA 77 - HB VAL 50 far 0 71 0 - 7.4-9.1 HD2 LYS 21 - HB2 ARG 16 far 0 52 0 - 7.9-10.3 HD2 LYS 21 - HB VAL 50 far 0 92 0 - 8.5-11.0 HG12 ILE 22 - HB VAL 50 far 0 87 0 - 9.0-10.5 HD3 LYS 21 - HB2 ARG 16 far 0 52 0 - 9.2-11.7 HB2 LYS 51 - HB2 ARG 16 far 0 60 0 - 9.5-13.5 HD3 LYS 21 - HB VAL 50 far 0 92 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (7.17, 3.52, 60.33 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.74: HD2 HIS 23 + HA LYS 51 OK 74 96 100 77 2.0-3.7 7379/7385=61...(8) HZ PHE 74 - HA LYS 51 far 0 81 0 - 6.7-8.7 QD PHE 74 - HA LYS 51 far 0 78 0 - 7.5-9.2 H ARG 25 - HA LYS 51 far 0 95 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 8180 from cnoeabs.peaks (7.80, 1.30, 29.24 ppm; 4.78 A): 2 out of 6 assignments used, quality = 0.88: HE1 HIS 23 + HD3 LYS 51 OK 69 100 95 72 2.8-6.8 8181/3.0=40, 8181/3.0=30...(5) HE1 HIS 23 + HD2 LYS 51 OK 61 100 85 72 2.7-6.9 8181/3.0=40, 8181/3.0=30...(5) H GLU 49 - HD2 LYS 51 far 7 65 10 - 5.5-9.1 H GLU 49 - HD3 LYS 51 far 3 65 5 - 5.3-9.5 H ILE 19 - HD3 LYS 51 far 0 68 0 - 8.1-12.7 H ILE 19 - HD2 LYS 51 far 0 68 0 - 8.7-13.0 Violated in 2 structures by 0.08 A. Peak 8181 from cnoeabs.peaks (7.80, 2.71, 41.80 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.71: HE1 HIS 23 + HE2 LYS 51 OK 52 100 80 66 3.2-7.3 8180/3.0=31, 8180/3.0=28...(5) HE1 HIS 23 + HE3 LYS 51 OK 39 100 60 65 3.3-7.7 8180/3.0=31, 8180/3.0=28...(5) H ILE 19 - HE2 LYS 51 far 0 76 0 - 6.8-14.0 H ILE 19 - HE3 LYS 51 far 0 76 0 - 8.3-13.7 Violated in 11 structures by 0.45 A. Peak 8182 from cnoeabs.peaks (3.33, 0.76, 24.64 ppm; 5.11 A): 5 out of 9 assignments used, quality = 0.94: HB3 CYS 54 + HG3 LYS 51 OK 52 81 80 81 4.8-7.4 1807/4.0=53, 8274=21...(8) HB3 HIS 23 + QD2 LEU 20 OK 45 59 100 77 4.5-5.8 385/380=33, 7504=23...(8) HB2 HIS 23 + QD2 LEU 20 OK 45 59 100 77 3.5-6.6 385/380=33, 4.7/7523=22...(8) HB3 CYS 54 + QD2 LEU 20 OK 41 47 100 89 2.9-5.8 1.8/8271=49, 3.0/8266=25...(12) HB3 CYS 54 + HG2 LYS 51 OK 22 81 35 79 4.1-8.0 1807/4.0=53, 8274/1.8=19...(8) HB3 HIS 23 - HG3 LYS 51 poor 20 95 70 30 3.4-7.8 7504=8, 5.3/7412=6...(7) HB2 HIS 23 - HG3 LYS 51 poor 18 95 65 29 4.0-8.0 1.8/7504=7, 7504=6...(7) HB3 HIS 23 - HG2 LYS 51 poor 14 94 50 29 4.4-8.1 7504/1.8=7, 5.3/7412=6...(7) HB2 HIS 23 - HG2 LYS 51 poor 12 94 45 28 5.2-8.1 5.3/7412=6, ~7504=5...(7) Violated in 0 structures by 0.00 A. Peak 8183 from cnoeabs.peaks (2.44, 3.52, 60.33 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.95: HG CYS 54 + HA LYS 51 OK 80 99 85 95 2.1-7.1 3.4/1663=70, 3.4/1801=59...(8) HB VAL 53 + HA LYS 51 OK 74 81 100 92 4.7-5.3 4.5/6695=54, 4.0/6683=50...(9) Violated in 5 structures by 0.04 A. Peak 8185 from cnoeabs.peaks (1.00, 3.52, 60.33 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 19 + HA LYS 51 OK 97 100 100 97 2.5-4.3 7385=59, 7403/3.0=36...(17) QG1 VAL 50 + HA LYS 51 OK 93 97 100 96 3.2-5.4 ~6646=38, ~1637=35...(17) QG2 VAL 69 - HA LYS 51 far 0 63 0 - 9.4-11.0 QD1 LEU 29 - HA LYS 51 far 0 100 0 - 9.5-11.4 HG13 ILE 22 - HA LYS 51 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8186 from cnoeabs.peaks (0.99, 1.64, 31.95 ppm; 5.09 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 19 + HB2 LYS 51 OK 99 99 100 100 3.3-5.7 7385/3.0=74, 7403/1.8=62...(17) QG1 VAL 50 + HB2 LYS 51 OK 94 100 95 99 4.2-6.7 4.4/6650=76, 8187/1.8=44...(16) HG13 ILE 38 + HB3 LYS 37 OK 35 59 60 99 5.3-7.1 6498/4.1=76, ~7899=28...(15) QG2 VAL 69 - HB3 MET 76 far 0 84 0 - 8.3-9.7 QD1 LEU 29 - HB3 LYS 37 far 0 57 0 - 9.4-12.2 QG1 VAL 50 - HB3 LYS 37 far 0 59 0 - 9.5-11.2 HG13 ILE 38 - HB3 MET 76 far 0 98 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8187 from cnoeabs.peaks (0.99, 1.32, 31.95 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 19 + HB3 LYS 51 OK 98 99 100 99 3.8-4.9 7385/3.0=65, 7403=62...(13) QG1 VAL 50 + HB3 LYS 51 OK 96 100 100 96 4.5-5.8 4.4/1677=62, 8185/3.0=35...(13) QG1 VAL 81 - HB3 LYS 51 far 3 60 5 - 6.1-8.4 Violated in 0 structures by 0.00 A. Peak 8188 from cnoeabs.peaks (0.99, 2.71, 41.80 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.67: QG2 ILE 19 + HE2 LYS 51 OK 51 100 60 84 3.0-8.0 7385/5.7=35, 7403/4.9=31...(10) QG2 ILE 19 + HE3 LYS 51 OK 34 100 40 84 4.0-7.8 7385/5.7=35, 7403/4.9=31...(10) QG1 VAL 50 - HE3 LYS 51 far 10 100 10 - 5.4-9.6 QG1 VAL 50 - HE2 LYS 51 far 10 100 10 - 5.6-8.6 HG13 ILE 22 - HE2 LYS 51 far 0 94 0 - 9.2-15.1 QG2 VAL 69 - HE3 LYS 51 far 0 81 0 - 9.6-15.0 HG13 ILE 22 - HE3 LYS 51 far 0 95 0 - 9.8-15.2 QG2 VAL 69 - HE2 LYS 51 far 0 81 0 - 9.8-14.6 QD1 LEU 29 - HE3 LYS 51 far 0 100 0 - 9.9-15.5 Violated in 18 structures by 0.82 A. Peak 8195 from cnoeabs.peaks (1.15, 3.81, 46.61 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 53 + HA3 GLY 52 OK 100 100 100 100 4.0-5.2 6689/3.6=91, ~8199=48...(13) QG2 THR 55 + HA3 GLY 52 OK 100 100 100 100 3.8-5.7 2.1/1765=95, ~1759=73...(9) Violated in 0 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (0.96, 3.81, 46.61 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.88: QG1 VAL 81 + HA3 GLY 52 OK 69 100 95 73 2.5-5.6 8202/3.6=31, 8194/3.0=26...(9) QG2 VAL 81 + HA3 GLY 52 OK 60 83 100 72 2.6-5.0 8202/3.6=25, 8194/3.0=18...(8) QG1 VAL 69 - HA3 GLY 52 far 0 100 0 - 9.4-11.3 QG2 VAL 69 - HA3 GLY 52 far 0 92 0 - 9.7-12.0 Violated in 4 structures by 0.08 A. Peak 8197 from cnoeabs.peaks (0.95, 3.87, 46.61 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 81 + HA2 GLY 52 OK 89 98 100 91 3.0-5.1 8903/8199=35...(12) QG1 VAL 81 + HA2 GLY 52 OK 81 95 100 85 2.6-5.7 8202/3.6=32, 8194/3.0=25...(12) QG1 VAL 69 - HA2 GLY 52 far 0 99 0 - 9.0-10.6 QG2 VAL 69 - HA2 GLY 52 far 0 68 0 - 9.5-11.4 Violated in 9 structures by 0.09 A. Peak 8199 from cnoeabs.peaks (3.56, 3.87, 46.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: HA VAL 53 + HA2 GLY 52 OK 96 97 100 100 4.4-4.9 3.6/6697=48...(17) Violated in 0 structures by 0.00 A. Peak 8201 from cnoeabs.peaks (1.15, 3.87, 46.61 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 53 + HA2 GLY 52 OK 100 100 100 100 4.0-5.2 6689/3.6=89, 3.2/8199=61...(15) QG2 THR 55 + HA2 GLY 52 OK 100 100 100 100 3.8-5.2 2.1/1759=92, ~1765=71...(12) Violated in 0 structures by 0.00 A. Peak 8205 from cnoeabs.peaks (0.95, 3.57, 66.65 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 81 + HA VAL 53 OK 98 98 100 100 1.9-2.7 8903=93, 8905/1769=56...(28) QG1 VAL 81 + HA VAL 53 OK 94 95 100 100 3.1-4.6 2.1/8903=65, 8901/3.2=49...(28) QG1 VAL 69 - HA VAL 53 far 0 99 0 - 6.6-8.7 QG2 VAL 69 - HA VAL 53 far 0 68 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 8206 from cnoeabs.peaks (1.67, 3.57, 66.65 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 77 + HA VAL 53 OK 100 100 100 100 1.9-2.9 8817=91, 8228/3.2=55...(25) HD3 LYS 80 - HA VAL 53 far 0 60 0 - 6.2-8.8 HD3 LYS 84 - HA VAL 53 far 0 99 0 - 8.0-15.9 HD2 LYS 84 - HA VAL 53 far 0 99 0 - 8.3-15.6 Violated in 0 structures by 0.00 A. Peak 8207 from cnoeabs.peaks (2.06, 3.57, 66.65 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.89: HG3 GLU 56 + HA VAL 53 OK 89 89 100 100 3.4-4.7 3.0/1774=88, 1.8/8314=82...(18) HB2 LYS 80 - HA VAL 53 far 5 97 5 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 8208 from cnoeabs.peaks (2.24, 3.57, 66.65 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.97: HG2 GLU 56 + HA VAL 53 OK 90 90 100 100 2.7-5.6 3.0/1774=84...(18) HB VAL 78 + HA VAL 53 OK 64 99 65 100 6.0-7.3 ~8218=66, ~8230=66...(20) HB VAL 50 - HA VAL 53 far 0 92 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 8209 from cnoeabs.peaks (3.44, 3.57, 66.65 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 50 + HA VAL 53 OK 99 100 100 99 4.9-5.4 6681/3.0=62, 8834/3.2=41...(22) HA VAL 78 + HA VAL 53 OK 96 96 100 100 3.7-4.8 4.9/8206=57, 8834/3.2=44...(25) Violated in 0 structures by 0.00 A. Peak 8210 from cnoeabs.peaks (3.85, 3.57, 66.65 ppm; 5.58 A): 2 out of 3 assignments used, quality = 0.96: HA2 GLY 52 + HA VAL 53 OK 85 85 100 100 4.4-4.9 8199=82, 6697/3.6=43...(17) HA GLU 56 + HA VAL 53 OK 71 71 100 100 5.2-6.0 3.0/6727=91, 3.0/1774=90...(14) HA3 GLY 58 - HA VAL 53 far 0 90 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (1.67, 2.47, 31.35 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 77 + HB VAL 53 OK 100 100 100 100 3.8-4.5 8228/2.1=98, 8220/2.1=91...(15) HB3 LYS 37 + HG3 GLN 71 OK 51 94 60 91 4.5-7.2 8689/3.5=44, 8687/3.5=38...(8) HB2 LYS 37 - HG3 GLN 71 far 5 94 5 - 6.0-7.3 QB ALA 77 - HG3 GLN 71 far 0 94 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 8212 from cnoeabs.peaks (0.96, 2.47, 31.35 ppm; 4.35 A): 4 out of 9 assignments used, quality = 1.00: QG1 VAL 81 + HB VAL 53 OK 100 100 100 100 4.3-5.7 8901/2.1=92, ~8905=63...(22) QG2 VAL 81 + HB VAL 53 OK 73 73 100 100 3.8-4.9 8905/2.1=70, ~8901=60...(19) QG1 VAL 50 + HB VAL 53 OK 58 60 100 97 2.9-3.6 3.2/1775=33, 8232/2.1=33...(21) HG13 ILE 38 + HG3 GLN 71 OK 34 57 60 99 4.0-6.9 2.1/8701=51, ~8709=37...(14) QG1 VAL 69 - HG3 GLN 71 far 0 90 0 - 6.6-8.2 HG13 ILE 38 - HB VAL 53 far 0 65 0 - 6.7-8.5 QG1 VAL 69 - HB VAL 53 far 0 98 0 - 7.0-8.7 QG2 VAL 69 - HB VAL 53 far 0 97 0 - 8.3-10.1 QG2 VAL 69 - HG3 GLN 71 far 0 88 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (1.28, 2.47, 31.35 ppm; 4.71 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 78 + HB VAL 53 OK 100 100 100 100 3.6-4.5 8230/2.1=99, 8218/2.1=97...(21) HG2 LYS 37 + HG3 GLN 71 OK 75 93 90 90 3.8-6.7 8706/3.5=27, 3.0/8211=23...(12) QG2 THR 30 + HG3 GLN 71 OK 46 94 65 75 5.6-7.5 6960/6965=25...(7) QG2 VAL 78 - HG3 GLN 71 far 0 94 0 - 6.3-9.0 QG2 THR 70 - HG3 GLN 71 far 0 73 0 - 7.0-7.5 HD3 LYS 51 - HB VAL 53 far 0 83 0 - 7.0-9.4 HD2 LYS 51 - HB VAL 53 far 0 81 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (0.75, 2.47, 31.35 ppm; 4.68 A): 4 out of 11 assignments used, quality = 1.00: QD2 LEU 20 + HB VAL 53 OK 89 90 100 99 2.0-3.6 8973/2.1=81, 7445/2.1=50...(22) QG2 ILE 38 + HB VAL 53 OK 87 89 100 98 3.7-5.0 7881/2.1=84, 8216/2.1=38...(19) QD1 LEU 20 + HB VAL 53 OK 61 63 100 97 4.0-5.3 ~8973=61, ~7445=39...(13) QG2 ILE 38 + HG3 GLN 71 OK 47 79 60 99 5.0-7.4 3.2/8701=50, ~8709=32...(15) HG3 LYS 51 - HB VAL 53 far 0 92 0 - 6.6-8.0 HG2 LYS 51 - HB VAL 53 far 0 90 0 - 6.9-8.6 QD1 LEU 20 - HG3 GLN 71 far 0 54 0 - 6.9-11.0 QD2 LEU 20 - HG3 GLN 71 far 0 81 0 - 7.0-10.0 QD1 LEU 17 - HB VAL 53 far 0 96 0 - 7.5-8.6 QD1 LEU 17 - HG3 GLN 71 far 0 87 0 - 8.3-10.0 QD1 ILE 22 - HB VAL 53 far 0 97 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8215 from cnoeabs.peaks (0.94, 1.16, 24.25 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 81 + QG2 VAL 53 OK 100 100 100 100 1.9-2.8 8905=100, 2.1/8901=55...(27) QG1 VAL 81 + QG2 VAL 53 OK 80 81 100 99 1.9-3.3 2.1/8905=63, 8901=61...(32) QG1 VAL 69 - QG2 VAL 53 far 0 93 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 8216 from cnoeabs.peaks (0.76, 1.16, 24.25 ppm; 4.46 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 20 + QG2 VAL 53 OK 99 99 100 100 2.9-4.1 8973=98, 7424/8019=63...(25) QG2 ILE 38 + QG2 VAL 53 OK 99 99 100 100 3.0-4.6 7881/2.1=91...(23) HG3 LYS 51 - QG2 VAL 53 far 5 99 5 - 5.8-7.7 HG2 LYS 51 - QG2 VAL 53 far 0 99 0 - 6.2-8.1 QD1 LEU 17 - QG2 VAL 53 far 0 81 0 - 6.9-8.1 QD1 ILE 22 - QG2 VAL 53 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8217 from cnoeabs.peaks (0.88, 1.16, 24.25 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.65: QG1 VAL 78 + QG2 VAL 53 OK 65 65 100 99 2.6-3.5 2.1/8218=76, ~8230=41...(23) QD1 LEU 41 - QG2 VAL 53 far 14 90 15 - 4.8-6.2 QD1 ILE 19 - QG2 VAL 53 far 0 99 0 - 6.0-7.4 QD2 LEU 41 - QG2 VAL 53 far 0 97 0 - 6.1-7.6 QD1 ILE 33 - QG2 VAL 53 far 0 65 0 - 7.1-9.1 QD1 LEU 62 - QG2 VAL 53 far 0 99 0 - 9.8-10.7 Violated in 2 structures by 0.00 A. Peak 8218 from cnoeabs.peaks (1.27, 1.16, 24.25 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 78 + QG2 VAL 53 OK 99 100 100 99 1.8-3.1 8230/2.1=62, 2.1/8217=53...(32) HD2 LYS 51 - QG2 VAL 53 far 0 63 0 - 6.9-8.8 HD3 LYS 51 - QG2 VAL 53 far 0 65 0 - 7.1-8.7 HG2 LYS 37 - QG2 VAL 53 far 0 100 0 - 8.8-11.7 HG2 LYS 21 - QG2 VAL 53 far 0 71 0 - 9.9-11.8 Violated in 3 structures by 0.01 A. Peak 8219 from cnoeabs.peaks (1.45, 1.16, 24.25 ppm; 4.43 A): 2 out of 8 assignments used, quality = 0.89: QB ALA 45 + QG2 VAL 53 OK 82 89 100 93 3.8-4.8 8017/8019=46...(14) QB ALA 39 + QG2 VAL 53 OK 37 99 45 83 5.4-6.8 8229/2.1=61...(10) QB ALA 79 - QG2 VAL 53 far 4 76 5 - 5.9-6.5 HB3 ARG 16 - QG2 VAL 53 far 0 99 0 - 6.7-7.8 HG3 LYS 80 - QG2 VAL 53 far 0 100 0 - 6.9-8.4 HG3 LYS 84 - QG2 VAL 53 far 0 93 0 - 7.3-11.0 HG2 LYS 84 - QG2 VAL 53 far 0 93 0 - 7.5-10.4 HG LEU 35 - QG2 VAL 53 far 0 65 0 - 8.9-10.9 Violated in 4 structures by 0.02 A. Peak 8220 from cnoeabs.peaks (1.67, 1.16, 24.25 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 77 + QG2 VAL 53 OK 100 100 100 100 3.1-3.8 8228/2.1=83, 8808=81...(26) HD3 LYS 80 - QG2 VAL 53 far 0 60 0 - 6.4-8.2 HD2 LYS 84 - QG2 VAL 53 far 0 99 0 - 6.5-11.7 HD3 LYS 84 - QG2 VAL 53 far 0 99 0 - 7.0-11.8 HB3 LYS 37 - QG2 VAL 53 far 0 100 0 - 9.2-11.7 HB2 LYS 37 - QG2 VAL 53 far 0 100 0 - 9.9-11.8 Violated in 1 structures by 0.00 A. Peak 8221 from cnoeabs.peaks (1.92, 1.16, 24.25 ppm; 3.21 A): 2 out of 10 assignments used, quality = 1.00: QE MET 42 + QG2 VAL 53 OK 98 99 100 100 1.8-3.5 8019=92, 8018/8218=42...(29) HB VAL 81 + QG2 VAL 53 OK 90 90 100 99 2.1-3.2 2.1/8905=67, 2.1/8901=59...(22) QE MET 82 - QG2 VAL 53 far 0 99 0 - 4.9-6.0 HB2 GLU 56 - QG2 VAL 53 far 0 100 0 - 5.3-6.3 HB3 LYS 80 - QG2 VAL 53 far 0 65 0 - 5.5-6.6 QE MET 59 - QG2 VAL 53 far 0 85 0 - 7.3-10.2 HB3 PRO 11 - QG2 VAL 53 far 0 68 0 - 9.1-15.8 HB VAL 69 - QG2 VAL 53 far 0 71 0 - 9.2-11.7 HB2 MET 59 - QG2 VAL 53 far 0 92 0 - 9.3-10.6 HB2 PRO 43 - QG2 VAL 53 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8222 from cnoeabs.peaks (2.10, 1.16, 24.25 ppm; 5.49 A): 4 out of 10 assignments used, quality = 1.00: HB2 LEU 41 + QG2 VAL 53 OK 92 97 100 95 4.8-6.3 7969/8218=84...(8) HB2 MET 82 + QG2 VAL 53 OK 85 96 100 89 5.1-6.9 7164/8908=59...(7) HB ILE 38 + QG2 VAL 53 OK 74 100 75 99 5.3-7.2 ~7881=83, 2.1/8216=47...(10) HB3 MET 82 + QG2 VAL 53 OK 72 81 100 89 4.8-6.6 4.0/8908=56...(6) QE MET 27 - QG2 VAL 53 poor 18 99 25 73 6.6-7.6 7425/8973=28...(6) HB3 GLU 75 - QG2 VAL 53 far 0 97 0 - 7.0-8.7 HG3 GLU 13 - QG2 VAL 53 far 0 57 0 - 9.6-14.1 HB3 PRO 43 - QG2 VAL 53 far 0 68 0 - 9.7-10.8 HB3 GLU 13 - QG2 VAL 53 far 0 92 0 - 9.8-13.3 HB2 MET 27 - QG2 VAL 53 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (3.42, 1.16, 24.25 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 78 + QG2 VAL 53 OK 100 100 100 100 2.0-2.7 8834=51, 3.2/8218=50...(31) HA VAL 50 + QG2 VAL 53 OK 96 99 100 97 2.0-2.6 8834=47, 6681/6689=28...(26) HD3 PRO 43 - QG2 VAL 53 far 0 99 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 8224 from cnoeabs.peaks (3.43, 1.09, 21.31 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 78 + QG1 VAL 53 OK 100 100 100 100 2.4-3.8 3.2/8230=67, 8834/2.1=45...(25) HA VAL 50 + QG1 VAL 53 OK 97 100 100 98 3.5-4.5 8834/2.1=41, 6681/4.0=34...(23) HD3 PRO 43 - QG1 VAL 53 far 0 100 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (2.75, 1.09, 21.31 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 74 + QG1 VAL 53 OK 97 97 100 100 4.6-5.9 3.0/8240=90, 1.8/8727=75...(15) HE3 LYS 21 - QG1 VAL 53 far 0 97 0 - 9.5-11.7 Violated in 7 structures by 0.06 A. Peak 8227 from cnoeabs.peaks (1.91, 1.09, 21.31 ppm; 3.70 A): 3 out of 9 assignments used, quality = 1.00: QE MET 42 + QG1 VAL 53 OK 100 100 100 100 2.4-3.7 8019/2.1=78...(23) HB VAL 81 + QG1 VAL 53 OK 78 83 95 99 3.5-5.2 8902/2.1=49, ~8905=47...(19) HB2 GLU 56 + QG1 VAL 53 OK 56 99 60 94 4.3-5.7 1841/3.2=36, ~1774=29...(17) QE MET 82 - QG1 VAL 53 far 0 97 0 - 5.5-7.6 HB VAL 69 - QG1 VAL 53 far 0 60 0 - 6.6-9.2 QE MET 59 - QG1 VAL 53 far 0 76 0 - 6.8-9.6 HB2 MET 59 - QG1 VAL 53 far 0 97 0 - 8.3-9.6 HB ILE 33 - QG1 VAL 53 far 0 97 0 - 9.2-11.3 HB3 ARG 36 - QG1 VAL 53 far 0 96 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8228 from cnoeabs.peaks (1.67, 1.09, 21.31 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 77 + QG1 VAL 53 OK 100 100 100 100 1.8-2.5 8807=78, 8220/2.1=49...(25) HD3 LYS 80 - QG1 VAL 53 far 0 60 0 - 6.4-9.0 HB3 LYS 37 - QG1 VAL 53 far 0 100 0 - 8.1-10.4 HD2 LYS 84 - QG1 VAL 53 far 0 99 0 - 8.1-13.4 HD3 LYS 84 - QG1 VAL 53 far 0 99 0 - 8.5-13.1 HB2 LYS 37 - QG1 VAL 53 far 0 100 0 - 8.9-10.4 HD2 LYS 26 - QG1 VAL 53 far 0 100 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (1.43, 1.09, 21.31 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.34: QB ALA 39 + QG1 VAL 53 OK 34 98 60 58 5.4-6.5 7883/7881=21...(9) HG3 LYS 80 - QG1 VAL 53 far 0 83 0 - 6.8-9.2 HG LEU 35 - QG1 VAL 53 far 0 96 0 - 6.9-9.0 HB3 ARG 16 - QG1 VAL 53 far 0 76 0 - 7.7-8.9 HG3 LYS 84 - QG1 VAL 53 far 0 100 0 - 8.6-12.5 HG2 LYS 84 - QG1 VAL 53 far 0 100 0 - 8.6-12.1 HG3 LYS 26 - QG1 VAL 53 far 0 71 0 - 9.8-13.6 Violated in 20 structures by 1.38 A. Peak 8230 from cnoeabs.peaks (1.28, 1.09, 21.31 ppm; 3.11 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 78 + QG1 VAL 53 OK 100 100 100 100 1.8-2.1 8857=89, 8218/2.1=63...(34) HG2 LYS 37 - QG1 VAL 53 far 0 100 0 - 7.6-10.2 HD3 LYS 51 - QG1 VAL 53 far 0 76 0 - 7.7-9.8 HD2 LYS 51 - QG1 VAL 53 far 0 73 0 - 7.9-10.1 QG2 THR 30 - QG1 VAL 53 far 0 100 0 - 8.0-10.1 HG2 LYS 21 - QG1 VAL 53 far 0 60 0 - 8.5-10.8 QG2 THR 70 - QG1 VAL 53 far 0 89 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 8231 from cnoeabs.peaks (0.91, 1.09, 21.31 ppm; 3.48 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 78 + QG1 VAL 53 OK 99 100 100 99 3.1-4.1 2.1/8230=76, ~8218=41...(24) QD1 LEU 41 + QG1 VAL 53 OK 40 97 65 64 4.0-5.3 2608/8230=30...(11) QD1 ILE 33 - QG1 VAL 53 far 0 100 0 - 5.2-7.0 QD1 ILE 19 - QG1 VAL 53 far 0 85 0 - 6.9-8.5 QD1 LEU 62 - QG1 VAL 53 far 0 83 0 - 8.6-9.7 Violated in 14 structures by 0.09 A. Peak 8232 from cnoeabs.peaks (0.97, 1.09, 21.31 ppm; 3.55 A): 3 out of 7 assignments used, quality = 0.97: QG1 VAL 81 + QG1 VAL 53 OK 80 95 85 99 4.1-5.3 8901/2.1=67, ~8905=43...(21) QG1 VAL 50 + QG1 VAL 53 OK 80 87 100 92 3.7-4.2 3.2/8224=23, 8161/2.1=23...(18) HG13 ILE 38 + QG1 VAL 53 OK 38 90 50 85 4.3-5.8 3.1/7881=51, 2.1/7898=27...(10) QG1 VAL 69 - QG1 VAL 53 far 8 83 10 - 4.6-6.2 QG2 ILE 19 - QG1 VAL 53 far 0 76 0 - 5.9-7.0 QG2 VAL 69 - QG1 VAL 53 far 0 100 0 - 6.0-7.6 QD1 LEU 29 - QG1 VAL 53 far 0 76 0 - 6.8-8.7 Violated in 16 structures by 0.08 A. Peak 8233 from cnoeabs.peaks (0.76, 1.09, 21.31 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 38 + QG1 VAL 53 OK 99 100 100 99 2.0-3.1 7881=77, 7882/8230=49...(27) QD2 LEU 20 + QG1 VAL 53 OK 97 100 100 97 1.9-3.2 8973/2.1=49, 7445=48...(25) QD1 LEU 17 - QG1 VAL 53 far 0 71 0 - 6.2-7.2 HG3 LYS 51 - QG1 VAL 53 far 0 100 0 - 7.3-8.6 HG2 LYS 51 - QG1 VAL 53 far 0 100 0 - 7.6-9.1 QD1 ILE 22 - QG1 VAL 53 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 8234 from cnoeabs.peaks (2.24, 1.16, 24.25 ppm; 4.78 A): 4 out of 7 assignments used, quality = 1.00: HG2 GLU 56 + QG2 VAL 53 OK 93 98 95 100 4.3-6.7 9009/8905=85...(19) HB VAL 78 + QG2 VAL 53 OK 92 92 100 100 3.9-5.0 2.1/8218=99, 2.1/8217=97...(20) HB VAL 50 + QG2 VAL 53 OK 77 78 100 99 4.3-5.2 3.0/8223=44, 2.1/1786=38...(18) HG3 GLU 49 + QG2 VAL 53 OK 45 68 80 83 4.8-6.9 4.0/8123=53...(5) HB2 ARG 16 - QG2 VAL 53 far 0 83 0 - 7.9-9.2 HG2 GLN 71 - QG2 VAL 53 far 0 97 0 - 8.8-12.0 HB2 PRO 11 - QG2 VAL 53 far 0 100 0 - 9.3-16.0 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (0.42, 1.09, 21.31 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 57 + QG1 VAL 53 OK 100 100 100 100 2.9-3.6 8339=74, 8337/8228=69...(15) QG2 ILE 22 - QG1 VAL 53 far 0 57 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 8236 from cnoeabs.peaks (0.44, 3.57, 66.65 ppm; 6.10 A): 1 out of 1 assignment used, quality = 0.90: QB ALA 57 + HA VAL 53 OK 90 90 100 100 4.0-5.1 2.9/6742=93...(7) Violated in 0 structures by 0.00 A. Peak 8238 from cnoeabs.peaks (2.24, 1.09, 21.31 ppm; 4.54 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 78 + QG1 VAL 53 OK 96 96 100 100 3.7-4.4 2.1/8230=98, ~8218=68...(20) HG2 GLU 56 + QG1 VAL 53 OK 90 96 95 99 4.5-6.8 8317/8228=74...(17) HB VAL 50 - QG1 VAL 53 far 8 85 10 - 5.0-6.6 HG2 GLN 71 - QG1 VAL 53 far 0 99 0 - 7.1-9.8 HG3 GLU 49 - QG1 VAL 53 far 0 60 0 - 7.4-9.4 HB2 ARG 16 - QG1 VAL 53 far 0 89 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (3.96, 1.09, 21.31 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: HA CYS 54 + QG1 VAL 53 OK 100 100 100 100 3.1-3.6 8264=100, 3.0/6703=74...(17) HA GLU 49 - QG1 VAL 53 far 0 100 0 - 6.3-7.5 HA LEU 17 - QG1 VAL 53 far 0 99 0 - 6.8-7.9 HA GLU 72 - QG1 VAL 53 far 0 93 0 - 7.9-8.9 HA LYS 37 - QG1 VAL 53 far 0 87 0 - 8.3-9.6 HA ARG 16 - QG1 VAL 53 far 0 73 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (4.02, 1.09, 21.31 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.99: HA PHE 74 + QG1 VAL 53 OK 99 99 100 100 3.1-4.1 2462/8228=73, 7647=72...(16) HA ALA 79 - QG1 VAL 53 far 0 95 0 - 6.3-7.3 HA ILE 33 - QG1 VAL 53 far 0 95 0 - 8.6-10.9 HA ALA 48 - QG1 VAL 53 far 0 83 0 - 8.8-9.4 HA ALA 61 - QG1 VAL 53 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (7.97, 3.57, 66.65 ppm; 5.95 A): 1 out of 2 assignments used, quality = 0.78: H THR 55 + HA VAL 53 OK 78 78 100 100 4.0-4.9 4.6/6727=78, 6714=76...(10) H TYR 60 - HA VAL 53 far 0 90 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 8242 from cnoeabs.peaks (8.38, 3.57, 66.65 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: H VAL 81 + HA VAL 53 OK 99 100 100 99 4.7-5.4 2743/8903=79...(11) H ALA 57 + HA VAL 53 OK 85 85 100 100 3.7-4.4 6742=85, 8327/8206=64...(15) Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (7.16, 2.47, 31.35 ppm; 6.05 A): 4 out of 7 assignments used, quality = 1.00: QD PHE 74 + HB VAL 53 OK 96 96 100 100 4.2-5.4 ~8253=85, 8254/2.1=74...(14) HZ PHE 74 + HB VAL 53 OK 93 97 100 96 4.9-7.5 ~8253=85, ~8246=31...(10) HD2 HIS 23 + HB VAL 53 OK 71 100 100 71 5.3-7.4 8179/8183=25...(9) QD PHE 74 + HG3 GLN 71 OK 69 87 80 99 5.9-7.9 8662/3.9=85...(6) QD TYR 60 - HB VAL 53 far 0 97 0 - 9.3-9.9 QD TYR 60 - HG3 GLN 71 far 0 88 0 - 9.6-12.0 HZ PHE 74 - HG3 GLN 71 far 0 88 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 8244 from cnoeabs.peaks (7.98, 2.47, 31.35 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: H ALA 77 - HB VAL 53 far 0 78 0 - 6.8-7.7 H ALA 77 - HG3 GLN 71 far 0 69 0 - 7.6-10.1 Violated in 20 structures by 1.79 A. Peak 8245 from cnoeabs.peaks (7.97, 1.16, 24.25 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.86: H ALA 77 + QG2 VAL 53 OK 68 68 100 100 5.2-6.2 2.9/8220=85, ~8228=61...(15) H THR 55 + QG2 VAL 53 OK 57 60 100 94 5.1-5.7 8241/1769=45...(12) H GLY 44 - QG2 VAL 53 far 0 76 0 - 7.5-9.2 H TYR 60 - QG2 VAL 53 far 0 98 0 - 9.1-10.0 Violated in 13 structures by 0.08 A. Peak 8246 from cnoeabs.peaks (7.26, 1.16, 24.25 ppm; 6.12 A): 2 out of 2 assignments used, quality = 0.92: QE PHE 74 + QG2 VAL 53 OK 73 73 100 100 4.2-6.1 8253/2.1=92, ~8254=69...(10) H ALA 79 + QG2 VAL 53 OK 71 71 100 100 5.0-5.7 4.3/8218=96, 4.3/8217=92...(11) Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (7.16, 1.16, 24.25 ppm; 5.15 A): 3 out of 4 assignments used, quality = 0.99: QD PHE 74 + QG2 VAL 53 OK 98 99 100 100 4.3-5.5 8254/2.1=73, ~8253=69...(16) HZ PHE 74 + QG2 VAL 53 OK 23 99 25 92 6.0-8.2 ~8253=69, 2.2/8246=29...(9) HD2 HIS 23 + QG2 VAL 53 OK 21 100 40 53 5.8-7.7 7993/8019=21...(6) QD TYR 60 - QG2 VAL 53 far 0 92 0 - 8.1-8.5 Violated in 3 structures by 0.01 A. Peak 8248 from cnoeabs.peaks (8.37, 1.16, 24.25 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: H VAL 81 + QG2 VAL 53 OK 99 99 100 100 3.8-4.7 8896=91, 2743/8905=80...(14) H ALA 57 + QG2 VAL 53 OK 95 96 100 99 5.2-5.8 8327/8220=64...(16) H GLU 40 - QG2 VAL 53 far 0 87 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (8.59, 1.16, 24.25 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H VAL 78 + QG2 VAL 53 OK 98 98 100 100 3.5-4.4 7097/8218=87...(18) H GLU 75 - QG2 VAL 53 far 0 60 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 8250 from cnoeabs.peaks (8.37, 1.09, 21.31 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: H ALA 57 + QG1 VAL 53 OK 99 99 100 100 3.6-4.2 8327/8228=82...(14) H VAL 81 + QG1 VAL 53 OK 93 96 100 98 4.3-5.9 8896/2.1=77...(10) H GLU 40 - QG1 VAL 53 far 0 78 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (8.61, 1.09, 21.31 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: H VAL 78 + QG1 VAL 53 OK 99 99 100 100 2.5-3.3 7097/8230=81...(20) H GLU 75 + QG1 VAL 53 OK 87 93 95 98 4.8-5.9 3.6/8240=57, 4.5/8254=41...(11) Violated in 0 structures by 0.00 A. Peak 8252 from cnoeabs.peaks (7.99, 1.09, 21.31 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.99: H ALA 77 + QG1 VAL 53 OK 99 99 100 100 3.7-4.4 7083/8228=94, 8799=67...(18) H TYR 60 - QG1 VAL 53 far 0 97 0 - 7.8-8.4 H GLY 44 - QG1 VAL 53 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 8253 from cnoeabs.peaks (7.25, 1.09, 21.31 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 74 + QG1 VAL 53 OK 93 95 100 98 2.0-4.1 2.2/8254=62...(13) HE ARG 16 - QG1 VAL 53 far 0 71 0 - 6.4-10.8 Violated in 1 structures by 0.01 A. Peak 8254 from cnoeabs.peaks (7.16, 1.09, 21.31 ppm; 3.33 A): 2 out of 5 assignments used, quality = 0.95: QD PHE 74 + QG1 VAL 53 OK 92 96 100 97 1.9-3.0 2.2/8253=48, 3.7/8240=32...(22) HZ PHE 74 + QG1 VAL 53 OK 33 97 40 85 4.0-5.9 2.2/8253=48...(15) HD2 HIS 23 - QG1 VAL 53 far 0 100 0 - 6.1-7.9 QD TYR 60 - QG1 VAL 53 far 0 97 0 - 6.4-6.9 H ARG 25 - QG1 VAL 53 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 8255 from cnoeabs.peaks (7.24, 3.96, 63.83 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 74 + HA CYS 54 OK 95 100 100 95 2.0-3.7 7564/7556=50...(12) Violated in 0 structures by 0.00 A. Peak 8256 from cnoeabs.peaks (7.16, 3.96, 63.83 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 74 + HA CYS 54 OK 91 96 100 95 3.2-4.7 2.2/8255=76...(13) HZ PHE 74 + HA CYS 54 OK 90 97 100 93 2.4-4.0 2.2/8255=76...(11) HD2 HIS 23 - HA CYS 54 far 5 100 5 - 5.4-7.9 QD TYR 60 - HA CYS 54 far 0 97 0 - 7.2-7.9 H ARG 25 - HA CYS 54 far 0 100 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (7.17, 2.91, 26.64 ppm; 5.31 A): 3 out of 5 assignments used, quality = 0.98: HZ PHE 74 + HB2 CYS 54 OK 81 87 100 94 2.2-5.0 ~8255=63, 8256/3.0=43...(10) QD PHE 74 + HB2 CYS 54 OK 76 85 95 94 4.2-6.8 ~8255=63, 8256/3.0=44...(10) HD2 HIS 23 + HB2 CYS 54 OK 58 98 100 59 3.9-6.4 8179/1801=54...(4) H ARG 25 - HB2 CYS 54 lone 2 97 50 4 6.1-7.7 7808/7799=2 QD TYR 60 - HB2 CYS 54 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 8262 from cnoeabs.peaks (2.44, 3.96, 63.83 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.99: HG CYS 54 + HA CYS 54 OK 96 100 100 96 2.4-4.6 4.7=90, ~6706=33...(5) HB VAL 53 + HA CYS 54 OK 64 65 100 98 4.1-4.4 2.1/8264=79, 1781/3.0=45...(14) HG3 GLN 71 - HA CYS 54 far 0 57 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (2.09, 3.96, 63.83 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: QE MET 27 + HA CYS 54 OK 100 100 100 100 2.3-3.8 7556=100, 7582/1800=65...(13) HB ILE 38 - HA CYS 54 far 0 90 0 - 7.0-8.6 HB3 GLU 75 - HA CYS 54 far 0 78 0 - 9.2-11.0 HB2 LEU 41 - HA CYS 54 far 0 81 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (1.09, 3.96, 63.83 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 53 + HA CYS 54 OK 100 100 100 100 3.1-3.6 8239=80, 6703/3.0=65...(17) QG2 VAL 50 - HA CYS 54 far 0 76 0 - 7.2-8.2 HB2 LEU 35 - HA CYS 54 far 0 60 0 - 7.8-10.5 HG12 ILE 33 - HA CYS 54 far 0 78 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (0.96, 3.96, 63.83 ppm; 5.39 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 69 + HA CYS 54 OK 100 100 100 100 3.9-5.4 8614/1800=93...(7) QG2 VAL 69 + HA CYS 54 OK 89 92 100 97 4.7-6.6 8616/1800=65...(8) QG2 VAL 81 + HA CYS 54 OK 54 83 100 65 5.8-6.9 8310/6729=30...(6) QG1 VAL 81 - HA CYS 54 far 0 100 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (0.75, 3.96, 63.83 ppm; 5.08 A): 3 out of 7 assignments used, quality = 0.98: QD2 LEU 20 + HA CYS 54 OK 85 87 100 98 3.3-4.8 7414/8255=65...(15) QG2 ILE 38 + HA CYS 54 OK 75 85 100 89 4.7-6.1 7881/8264=61...(13) QD1 LEU 20 + HA CYS 54 OK 42 68 75 81 5.7-7.1 ~8271=29, 7418/8255=22...(12) HG2 LYS 51 - HA CYS 54 far 0 87 0 - 7.0-9.7 HG3 LYS 51 - HA CYS 54 far 0 89 0 - 7.1-9.0 QD1 LEU 17 - HA CYS 54 far 0 97 0 - 8.0-9.4 QD1 ILE 22 - HA CYS 54 far 0 96 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8269 from cnoeabs.peaks (2.44, 2.91, 26.64 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HG CYS 54 + HB2 CYS 54 OK 100 100 100 100 2.6-3.4 3.4=100 HB VAL 53 + HB2 CYS 54 OK 60 65 100 92 4.2-5.8 ~8264=38, ~8239=36...(11) Violated in 0 structures by 0.00 A. Peak 8270 from cnoeabs.peaks (2.09, 2.91, 26.64 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.99: QE MET 27 + HB2 CYS 54 OK 99 99 100 100 1.9-4.4 7561=99, 7556/3.0=81...(9) HB ILE 38 - HB2 CYS 54 far 0 87 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (0.75, 2.91, 26.64 ppm; 5.18 A): 3 out of 6 assignments used, quality = 0.92: QD2 LEU 20 + HB2 CYS 54 OK 86 97 100 89 2.3-6.0 8266/3.0=29, 8274/1.8=26...(15) HG3 LYS 51 + HB2 CYS 54 OK 29 97 35 84 4.6-8.5 4.0/1801=62, 8274/1.8=24...(9) QG2 ILE 38 + HB2 CYS 54 OK 21 96 35 62 5.3-7.5 8266/3.0=25, 8268/3.9=19...(8) HG2 LYS 51 - HB2 CYS 54 poor 19 97 20 - 5.6-8.9 QD1 LEU 17 - HB2 CYS 54 far 0 89 0 - 6.9-10.0 QD1 ILE 22 - HB2 CYS 54 far 0 100 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (2.44, 3.35, 26.64 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: * HG CYS 54 + HB3 CYS 54 OK 100 100 100 100 2.6-3.4 3.4=100 HB VAL 53 + HB3 CYS 54 OK 62 65 100 94 4.0-5.1 4.5/6706=54, ~8264=39...(8) Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (2.10, 3.35, 26.64 ppm; 5.44 A): 2 out of 3 assignments used, quality = 1.00: QE MET 27 + HB3 CYS 54 OK 100 100 100 100 3.3-4.8 7561/1.8=100...(5) HB2 MET 27 + HB3 CYS 54 OK 24 63 70 55 5.6-7.6 4.3/7560=54 HB ILE 38 - HB3 CYS 54 far 5 99 5 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 8274 from cnoeabs.peaks (0.76, 3.35, 26.64 ppm; 5.48 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 20 + HB3 CYS 54 OK 93 99 100 94 2.9-5.8 8271/1.8=56, 8266/3.0=30...(12) HG3 LYS 51 + HB3 CYS 54 OK 86 99 95 91 4.8-7.4 4.0/1663=78, 8271/1.8=19...(8) HG2 LYS 51 + HB3 CYS 54 OK 49 99 55 90 4.1-8.0 4.0/1663=78, ~8271=15...(8) QG2 ILE 38 + HB3 CYS 54 OK 37 99 65 57 5.1-7.5 8266/3.0=26...(5) QD1 LEU 17 - HB3 CYS 54 far 0 81 0 - 7.4-10.0 QD1 ILE 22 - HB3 CYS 54 far 0 100 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 8282 from cnoeabs.peaks (7.62, 1.15, 21.66 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H MET 59 + QG2 THR 55 OK 97 97 100 100 3.7-4.6 8374=96, 6780/8380=70...(11) H MET 27 - QG2 THR 55 far 0 100 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 8283 from cnoeabs.peaks (7.39, 1.15, 21.66 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.66: H GLY 58 + QG2 THR 55 OK 66 68 100 97 4.4-4.9 4.5/8374=58...(9) Violated in 0 structures by 0.00 A. Peak 8284 from cnoeabs.peaks (8.19, 1.15, 21.66 ppm; 4.88 A): 2 out of 3 assignments used, quality = 0.62: H GLY 52 + QG2 THR 55 OK 44 100 45 98 6.1-6.9 ~1765=51, ~1759=51...(9) H VAL 53 + QG2 THR 55 OK 31 76 50 83 6.1-6.8 6692/4.0=38, 3.6/8201=28...(6) H SER 24 - QG2 THR 55 far 0 71 0 - 8.6-10.6 Violated in 20 structures by 0.82 A. Peak 8288 from cnoeabs.peaks (2.25, 4.20, 68.53 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 56 + HB THR 55 OK 100 100 100 100 3.5-5.1 6737/1825=85...(13) HB VAL 50 - HB THR 55 far 0 68 0 - 9.1-10.1 HG3 GLU 49 - HB THR 55 far 0 78 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 8289 from cnoeabs.peaks (1.92, 4.20, 68.53 ppm; 5.84 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLU 56 + HB THR 55 OK 100 100 100 100 5.0-6.0 3.9/1825=92, 3.0/8288=80...(11) QE MET 59 + HB THR 55 OK 84 85 100 99 3.6-7.1 8378/2.1=85, ~8290=67...(8) HB2 MET 59 + HB THR 55 OK 22 92 25 98 6.1-8.1 ~8290=72, ~8380=65...(5) HB VAL 81 - HB THR 55 far 0 90 0 - 7.6-9.4 QE MET 42 - HB THR 55 far 0 99 0 - 8.1-9.5 HB3 LYS 80 - HB THR 55 far 0 65 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 8290 from cnoeabs.peaks (2.56, 1.15, 21.66 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.64: HG2 MET 59 + QG2 THR 55 OK 64 76 90 94 2.7-6.9 1.8/8380=58, 3.4/8378=57...(7) HG3 MET 27 - QG2 THR 55 far 0 90 0 - 5.7-7.3 HG2 MET 27 - QG2 THR 55 far 0 87 0 - 6.2-8.0 Violated in 4 structures by 0.32 A. Peak 8291 from cnoeabs.peaks (2.24, 1.15, 21.66 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLU 56 + QG2 THR 55 OK 95 96 100 100 3.7-5.1 6737/1830=73...(12) HB VAL 50 - QG2 THR 55 far 0 85 0 - 9.5-10.4 HG3 GLU 49 - QG2 THR 55 far 0 60 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 8292 from cnoeabs.peaks (2.09, 1.15, 21.66 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.88: QE MET 27 + QG2 THR 55 OK 88 100 100 88 4.7-6.3 8297/1816=54...(6) Violated in 19 structures by 0.62 A. Peak 8293 from cnoeabs.peaks (1.93, 1.15, 21.66 ppm; 3.87 A): 3 out of 7 assignments used, quality = 0.99: QE MET 59 + QG2 THR 55 OK 98 99 100 99 2.2-4.5 8378=97, 3.4/8290=51...(7) HB2 MET 59 + QG2 THR 55 OK 56 68 90 91 3.7-5.7 3.0/8290=56, 3.0/8380=44...(5) HB2 GLU 56 + QG2 THR 55 OK 38 99 40 96 4.9-5.7 3.9/1830=45, 3.0/8291=38...(14) HB3 LYS 80 - QG2 THR 55 far 0 90 0 - 7.9-9.2 HB VAL 81 - QG2 THR 55 far 0 100 0 - 8.1-9.5 QE MET 42 - QG2 THR 55 far 0 85 0 - 8.4-9.5 HB VAL 69 - QG2 THR 55 far 0 93 0 - 9.1-10.8 Violated in 15 structures by 0.06 A. Peak 8295 from cnoeabs.peaks (1.68, 1.15, 21.66 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.79: QB ALA 77 + QG2 THR 55 OK 79 95 100 83 5.5-5.9 8317/8291=48...(8) HD3 LYS 80 - QG2 THR 55 far 0 87 0 - 7.2-10.0 HD2 LYS 26 - QG2 THR 55 far 0 95 0 - 7.5-11.6 HD3 LYS 26 - QG2 THR 55 far 0 93 0 - 7.9-12.0 HG3 ARG 63 - QG2 THR 55 far 0 92 0 - 8.0-11.1 HB2 LYS 26 - QG2 THR 55 far 0 99 0 - 8.0-9.9 HD3 LYS 84 - QG2 THR 55 far 0 87 0 - 9.2-18.5 HD2 LYS 84 - QG2 THR 55 far 0 89 0 - 9.3-19.0 Violated in 20 structures by 1.04 A. Peak 8296 from cnoeabs.peaks (1.52, 1.15, 21.66 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 8297 from cnoeabs.peaks (2.08, 3.82, 65.52 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.94: QE MET 27 + HA THR 55 OK 94 96 100 99 3.4-5.1 8292/1816=74...(9) Violated in 0 structures by 0.00 A. Peak 8299 from cnoeabs.peaks (7.35, 3.88, 58.32 ppm; 5.83 A): 1 out of 3 assignments used, quality = 0.92: H GLY 58 + HA GLU 56 OK 92 92 100 100 3.8-4.3 6760=92, 6773/6770=90...(8) HE ARG 36 - HA GLU 40 far 0 49 0 - 7.6-12.5 H GLU 64 - HA GLU 56 far 0 98 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (7.18, 3.88, 58.32 ppm; 5.56 A): 2 out of 3 assignments used, quality = 0.98: QD TYR 60 + HA GLU 56 OK 91 92 100 99 4.9-5.6 6800/6785=75...(10) H ALA 61 + HA GLU 56 OK 74 78 100 95 5.5-7.0 4.6/6785=66...(4) H LYS 37 - HA GLU 40 far 0 69 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (6.62, 1.84, 28.49 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.84: QE TYR 60 + HB3 GLU 56 OK 84 89 95 100 3.0-7.6 8302/3.0=78...(9) Violated in 3 structures by 0.18 A. Peak 8302 from cnoeabs.peaks (6.61, 2.25, 34.79 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.85: QE TYR 60 + HG2 GLU 56 OK 85 100 85 100 4.5-9.0 8402=80, 8822/8317=77...(8) Violated in 12 structures by 0.64 A. Peak 8304 from cnoeabs.peaks (6.60, 2.04, 34.79 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.83: QE TYR 60 + HG3 GLU 56 OK 83 99 85 99 4.3-9.3 8302/1.8=72, 8403=50...(9) Violated in 6 structures by 0.59 A. Peak 8305 from cnoeabs.peaks (4.20, 3.88, 58.32 ppm; 4.08 A): 3 out of 4 assignments used, quality = 1.00: HB THR 55 + HA GLU 56 OK 98 99 100 99 4.0-4.4 1825/3.0=69, 1819=49...(14) HA ALA 77 + HA GLU 56 OK 84 100 85 99 5.0-5.7 2.1/8312=71, 8829/3.0=47...(15) HA LEU 41 + HA GLU 40 OK 29 33 100 88 4.7-4.9 3.6/7999=45, ~6537=31...(8) HA SER 86 - HA GLU 40 far 0 67 0 - 8.5-23.3 Violated in 0 structures by 0.00 A. Peak 8306 from cnoeabs.peaks (4.20, 1.92, 28.49 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 77 + HB2 GLU 56 OK 100 100 100 100 2.3-3.4 8829/1.8=77, ~8318=62...(23) HB THR 55 + HB2 GLU 56 OK 99 100 100 99 5.0-6.0 1825/3.9=72, 8288/3.0=56...(11) HA SER 86 - HB2 GLU 56 far 0 97 0 - 9.5-19.3 Violated in 0 structures by 0.00 A. Peak 8307 from cnoeabs.peaks (4.19, 1.84, 28.49 ppm; 5.12 A): 2 out of 3 assignments used, quality = 1.00: HB THR 55 + HB3 GLU 56 OK 100 100 100 100 4.5-5.6 1825/6736=85...(11) HA ALA 77 + HB3 GLU 56 OK 96 96 100 100 2.8-3.7 2.1/8318=85, 8829=85...(20) HA SER 86 - HB3 GLU 56 far 0 87 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 8308 from cnoeabs.peaks (4.20, 2.25, 34.79 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: HB THR 55 + HG2 GLU 56 OK 99 100 100 99 3.5-5.1 1825/6737=61, 8288=50...(12) HA ALA 77 + HG2 GLU 56 OK 98 98 100 100 4.0-4.8 2.1/8317=86, 8829/3.0=49...(17) HA PRO 43 - HB3 MET 42 poor 9 44 85 25 4.9-6.2 8050/8041=11...(3) HA SER 86 - HG2 GLU 56 far 0 92 0 - 7.3-20.0 HA ALA 77 - HB3 MET 42 far 0 73 0 - 8.8-11.9 HA SER 86 - HB3 MET 42 far 0 66 0 - 9.1-18.1 Violated in 1 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (4.20, 2.04, 34.79 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HB THR 55 + HG3 GLU 56 OK 99 100 100 99 3.4-5.8 1825/6738=70...(12) HA ALA 77 + HG3 GLU 56 OK 98 98 100 100 3.2-5.7 ~8317=72, 8829/3.0=63...(20) HA SER 86 - HG3 GLU 56 far 0 92 0 - 7.2-18.3 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (1.66, 3.88, 58.32 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 77 + HA GLU 56 OK 99 99 100 100 3.9-4.2 8327/3.6=56, 8318/3.0=54...(17) HB2 LYS 37 - HA GLU 40 far 0 68 0 - 6.8-7.9 HB3 LYS 37 - HA GLU 40 far 0 69 0 - 7.0-8.3 HD2 LYS 84 - HA GLU 40 far 0 70 0 - 8.1-20.2 HD3 LYS 84 - HA GLU 56 far 0 100 0 - 8.7-19.3 HD2 LYS 84 - HA GLU 56 far 0 100 0 - 9.6-19.4 HD3 LYS 84 - HA GLU 40 far 0 70 0 - 9.6-20.9 HB2 LYS 51 - HA GLU 56 far 0 68 0 - 9.6-12.1 Violated in 7 structures by 0.04 A. Peak 8313 from cnoeabs.peaks (3.59, 3.88, 58.32 ppm; 5.93 A): 2 out of 2 assignments used, quality = 0.91: HA VAL 53 + HA GLU 56 OK 85 85 100 100 5.2-6.0 6727/3.0=81, 1774/3.0=80...(14) HA GLU 13 + HA GLU 40 OK 42 49 95 90 4.4-7.9 7928/4.5=68, 4.1/7265=27...(5) Violated in 0 structures by 0.00 A. Peak 8314 from cnoeabs.peaks (3.57, 2.25, 34.79 ppm; 5.47 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 53 + HG2 GLU 56 OK 100 100 100 100 2.7-5.6 8903/9009=91...(18) HA GLU 13 - HB3 MET 42 far 11 76 15 - 6.3-10.9 HA VAL 53 - HB3 MET 42 far 0 77 0 - 7.5-10.2 Violated in 1 structures by 0.01 A. Peak 8315 from cnoeabs.peaks (3.57, 2.04, 34.79 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 53 + HG3 GLU 56 OK 100 100 100 100 3.4-4.7 1774/3.0=94, 8314/1.8=90...(18) Violated in 0 structures by 0.00 A. Peak 8316 from cnoeabs.peaks (1.68, 2.04, 34.79 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 77 + HG3 GLU 56 OK 98 98 100 100 3.2-4.3 8317/1.8=92, 8318/3.0=64...(23) HD3 LYS 80 + HG3 GLU 56 OK 59 78 80 94 3.4-7.6 1.8/8326=52, 2693=28...(17) HD3 LYS 84 - HG3 GLU 56 far 5 93 5 - 5.3-16.7 HD2 LYS 84 - HG3 GLU 56 far 0 95 0 - 6.4-17.7 HG3 ARG 63 - HG3 GLU 56 far 0 85 0 - 9.6-13.5 Violated in 1 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (1.68, 2.25, 34.79 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.98: QB ALA 77 + HG2 GLU 56 OK 98 98 100 100 3.1-4.1 8318/3.0=47, 8316/1.8=33...(24) HD3 LYS 80 - HG2 GLU 56 poor 20 78 25 - 2.9-7.9 HD2 LYS 84 - HB3 MET 42 far 0 69 0 - 5.3-14.4 HD3 LYS 84 - HG2 GLU 56 far 0 93 0 - 6.5-17.4 HD3 LYS 84 - HB3 MET 42 far 0 67 0 - 7.0-15.0 QB ALA 77 - HB3 MET 42 far 0 73 0 - 7.0-9.1 HD2 LYS 84 - HG2 GLU 56 far 0 95 0 - 7.4-17.6 HG3 ARG 63 - HG2 GLU 56 far 0 85 0 - 9.4-13.1 HB2 LYS 37 - HB3 MET 42 far 0 73 0 - 9.7-12.6 Violated in 16 structures by 0.22 A. Peak 8318 from cnoeabs.peaks (1.67, 1.84, 28.49 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 77 + HB3 GLU 56 OK 99 99 100 100 1.9-3.2 8317/3.0=54, 8811=43...(26) HD3 LYS 80 - HB3 GLU 56 poor 16 71 30 75 3.5-7.8 ~8326=21, 8316/3.0=16...(19) HB3 LYS 37 - HB2 ARG 36 far 0 85 0 - 5.2-6.5 HB2 LYS 37 - HB2 ARG 36 far 0 88 0 - 5.3-7.1 HD3 LYS 84 - HB3 GLU 56 far 0 97 0 - 7.5-16.8 HD2 LYS 84 - HB3 GLU 56 far 0 97 0 - 8.8-16.9 HG3 ARG 63 - HB3 GLU 56 far 0 78 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 8319 from cnoeabs.peaks (1.67, 1.92, 28.49 ppm; 3.71 A): 4 out of 7 assignments used, quality = 1.00: QB ALA 77 + HB2 GLU 56 OK 99 99 100 100 1.9-3.2 8318/1.8=67, 8317/3.0=59...(27) HB3 LYS 37 + HB3 ARG 36 OK 53 87 95 64 3.7-5.5 4.0/6464=45, 4.1/7877=22...(4) HD3 LYS 80 + HB2 GLU 56 OK 41 71 70 83 3.1-7.1 ~8326=24, 8316/3.0=18...(21) HB2 LYS 37 + HB3 ARG 36 OK 37 89 65 63 4.0-5.6 4.0/6464=45, 4.1/7877=22...(4) HD3 LYS 84 - HB2 GLU 56 far 0 97 0 - 7.4-17.1 HG3 ARG 63 - HB2 GLU 56 far 0 78 0 - 8.0-11.1 HD2 LYS 84 - HB2 GLU 56 far 0 97 0 - 8.3-17.0 Violated in 0 structures by 0.00 A. Peak 8320 from cnoeabs.peaks (0.94, 2.04, 34.79 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 81 + HG3 GLU 56 OK 100 100 100 100 2.4-3.1 9009/1.8=83, 9011=46...(21) QG1 VAL 81 + HG3 GLU 56 OK 68 73 95 98 4.6-5.4 ~9009=50, 2.1/9011=36...(19) QG1 VAL 69 - HG3 GLU 56 far 0 89 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 8321 from cnoeabs.peaks (0.94, 2.25, 34.79 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 81 + HG2 GLU 56 OK 100 100 100 100 2.0-4.2 9009=100, 8323/3.0=44...(17) QG1 VAL 81 + HG2 GLU 56 OK 47 73 65 99 4.1-6.5 2.1/9009=77, 9012/1.8=37...(16) QG1 VAL 81 - HB3 MET 42 far 7 50 15 - 4.9-7.8 QG2 VAL 81 - HB3 MET 42 far 0 77 0 - 6.1-8.9 QG1 VAL 69 - HG2 GLU 56 far 0 89 0 - 7.9-9.4 Violated in 1 structures by 0.02 A. Peak 8322 from cnoeabs.peaks (0.94, 1.84, 28.49 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 81 + HB3 GLU 56 OK 100 100 100 100 2.6-4.4 9009/3.0=83, 8323/1.8=78...(17) QG1 VAL 81 + HB3 GLU 56 OK 76 81 95 100 4.9-6.6 ~8323=55, ~9009=52...(16) QG1 VAL 69 - HB3 GLU 56 far 0 93 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 8323 from cnoeabs.peaks (0.93, 1.92, 28.49 ppm; 4.59 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 81 + HB2 GLU 56 OK 99 99 100 100 3.4-4.0 9009/3.0=82...(20) QG1 VAL 81 - HB2 GLU 56 far 6 63 10 - 5.9-6.5 QG1 VAL 69 - HB2 GLU 56 far 0 81 0 - 6.5-7.8 QD1 ILE 33 - HB3 ARG 36 far 0 57 0 - 6.9-9.0 QG1 VAL 78 - HB2 GLU 56 far 0 68 0 - 7.6-8.5 QD1 ILE 33 - HB2 GLU 56 far 0 68 0 - 9.3-11.3 QG1 VAL 78 - HB3 ARG 36 far 0 57 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 8326 from cnoeabs.peaks (1.54, 2.04, 34.79 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.82: HD2 LYS 80 + HG3 GLU 56 OK 82 96 90 96 4.8-7.5 1.8/8316=36, 2682=34...(16) Violated in 9 structures by 0.32 A. Peak 8330 from cnoeabs.peaks (2.90, 3.76, 55.21 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.97: HB3 ASP 73 + HA ALA 57 OK 97 97 100 100 4.1-5.5 8721=97, 8733/2.1=76...(14) HE2 LYS 80 - HA ALA 57 far 0 100 0 - 6.8-11.2 HB2 CYS 54 - HA ALA 57 far 0 99 0 - 7.0-8.2 HE3 LYS 80 - HA ALA 57 far 0 95 0 - 8.0-11.9 Violated in 14 structures by 0.26 A. Peak 8331 from cnoeabs.peaks (1.67, 3.76, 55.21 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 77 + HA ALA 57 OK 100 100 100 100 2.1-2.8 8337/2.1=72, 8818=62...(17) HD3 LYS 80 - HA ALA 57 far 0 63 0 - 6.5-10.6 HG3 ARG 63 - HA ALA 57 far 0 71 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (0.96, 3.76, 55.21 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 69 + HA ALA 57 OK 100 100 100 100 3.4-4.4 8614/2.1=98, ~8616=49...(13) QG2 VAL 69 + HA ALA 57 OK 86 87 100 99 4.7-5.7 ~8614=69, 8616/2.1=61...(12) QG2 VAL 81 - HA ALA 57 far 9 89 10 - 5.9-6.8 QG1 VAL 81 - HA ALA 57 far 0 100 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 8334 from cnoeabs.peaks (3.13, 0.43, 16.07 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 74 + QB ALA 57 OK 99 99 100 100 3.9-4.4 3.0/8749=75, 8732=46...(14) HB2 ASP 73 + QB ALA 57 OK 99 99 100 100 3.0-4.7 1.8/8733=78, ~8721=47...(17) HB3 TYR 60 - QB ALA 57 far 3 65 5 - 5.2-6.8 HB3 HIS 3 - QB ALA 57 far 0 73 0 - 9.3-27.8 Violated in 0 structures by 0.00 A. Peak 8335 from cnoeabs.peaks (2.89, 0.43, 16.07 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: HB3 ASP 73 + QB ALA 57 OK 100 100 100 100 2.8-3.9 8733=100, 8721/2.1=66...(16) HB2 CYS 54 + QB ALA 57 OK 80 89 100 91 3.9-5.3 3.0/1800=66...(7) HE2 LYS 80 - QB ALA 57 far 0 96 0 - 6.9-11.0 HE3 LYS 80 - QB ALA 57 far 0 73 0 - 7.9-11.2 HB3 HIS 68 - QB ALA 57 far 0 100 0 - 8.2-9.8 HB2 HIS 68 - QB ALA 57 far 0 100 0 - 8.3-9.7 HG3 MET 42 - QB ALA 57 far 0 60 0 - 8.7-10.8 HE3 LYS 37 - QB ALA 57 far 0 97 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 8336 from cnoeabs.peaks (2.08, 0.43, 16.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.92: QE MET 27 + QB ALA 57 OK 92 92 100 100 2.6-3.3 7582=92, 8615/8614=54...(15) HB ILE 38 - QB ALA 57 far 0 68 0 - 6.6-7.5 HB2 MET 82 - QB ALA 57 far 0 98 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8337 from cnoeabs.peaks (1.67, 0.43, 16.07 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 77 + QB ALA 57 OK 100 100 100 100 1.9-2.6 8805=97, 8331/2.1=60...(18) HD2 LYS 26 - QB ALA 57 far 0 100 0 - 7.7-12.6 HG3 ARG 63 - QB ALA 57 far 0 60 0 - 8.3-9.8 HD3 LYS 26 - QB ALA 57 far 0 100 0 - 8.9-12.8 HB2 LYS 26 - QB ALA 57 far 0 78 0 - 9.0-10.9 HB3 LYS 37 - QB ALA 57 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 8338 from cnoeabs.peaks (1.37, 0.43, 16.07 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.80: QB ALA 61 + QB ALA 57 OK 80 81 100 99 4.0-4.7 2.9/8452=45, 8453=43...(15) HB3 LEU 20 - QB ALA 57 far 0 100 0 - 5.9-8.7 HG2 LYS 80 - QB ALA 57 far 0 71 0 - 7.7-9.6 HG3 LYS 37 - QB ALA 57 far 0 97 0 - 8.6-11.2 Violated in 14 structures by 0.18 A. Peak 8339 from cnoeabs.peaks (1.07, 0.43, 16.07 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.76: QG1 VAL 53 + QB ALA 57 OK 76 76 100 100 2.9-3.6 8235=76, 8228/8337=53...(15) QG2 VAL 50 - QB ALA 57 far 0 100 0 - 7.8-8.5 HB2 LEU 35 - QB ALA 57 far 0 99 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 8340 from cnoeabs.peaks (0.96, 0.43, 16.07 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 69 + QB ALA 57 OK 100 100 100 100 1.8-2.7 8614=100, 8615/7582=47...(22) QG2 VAL 69 + QB ALA 57 OK 85 87 100 98 2.8-3.8 2.1/8614=65...(22) QG2 VAL 81 - QB ALA 57 far 0 89 0 - 4.9-5.9 QG1 VAL 81 - QB ALA 57 far 0 100 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 8341 from cnoeabs.peaks (4.03, 0.43, 16.07 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: HA PHE 74 + QB ALA 57 OK 100 100 100 100 1.9-2.2 8749=100, 2462/8337=46...(17) HA ALA 61 - QB ALA 57 far 0 90 0 - 6.2-7.1 HA ILE 33 - QB ALA 57 far 0 100 0 - 7.8-9.4 HA ALA 79 - QB ALA 57 far 0 100 0 - 8.9-9.8 HA THR 30 - QB ALA 57 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8342 from cnoeabs.peaks (4.02, 3.76, 55.21 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 74 + HA ALA 57 OK 100 100 100 100 3.1-4.2 8749/2.1=99...(15) HA ALA 61 - HA ALA 57 far 14 96 15 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 8346 from cnoeabs.peaks (4.14, 3.76, 55.21 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.83: HA ASP 73 + HA ALA 57 OK 83 83 100 100 4.2-4.7 3.0/8721=76, 8722=76...(15) HA TYR 60 - HA ALA 57 far 15 100 15 - 5.9-6.6 HA LEU 62 - HA ALA 57 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (4.14, 0.43, 16.07 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.83: HA ASP 73 + QB ALA 57 OK 83 83 100 100 4.1-4.7 3.0/8733=84, 8346/2.1=80...(13) HA TYR 60 - QB ALA 57 far 0 100 0 - 6.8-7.3 HB THR 30 - QB ALA 57 far 0 83 0 - 7.6-9.5 HA LEU 62 - QB ALA 57 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (7.17, 3.76, 55.21 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 60 + HA ALA 57 OK 99 100 100 99 1.9-2.3 2.5/1877=46, 2.5/1876=45...(19) QD PHE 74 - HA ALA 57 poor 17 83 20 - 5.0-5.7 HZ PHE 74 - HA ALA 57 far 0 85 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (6.60, 3.76, 55.21 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 60 + HA ALA 57 OK 100 100 100 100 2.0-3.6 2.2/8349=96...(12) Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (7.61, 3.76, 55.21 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: H MET 59 + HA ALA 57 OK 100 100 100 100 4.3-5.2 6772=100, 6773/3.6=99...(8) Violated in 0 structures by 0.00 A. Peak 8352 from cnoeabs.peaks (7.16, 0.43, 16.07 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: QD TYR 60 + QB ALA 57 OK 97 97 100 99 3.4-3.9 8349/2.1=69...(18) QD PHE 74 + QB ALA 57 OK 94 95 100 99 2.8-3.3 2.2/8353=55, 3.7/8749=53...(17) HZ PHE 74 + QB ALA 57 OK 90 96 100 94 3.8-4.5 2.2/8353=55...(13) HD2 HIS 23 - QB ALA 57 far 0 100 0 - 7.5-9.4 H ARG 25 - QB ALA 57 far 0 100 0 - 8.5-9.6 H LYS 37 - QB ALA 57 far 0 60 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8353 from cnoeabs.peaks (7.24, 0.43, 16.07 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 74 + QB ALA 57 OK 100 100 100 100 3.2-3.7 8641/8614=71...(13) HD22 ASN 28 - QB ALA 57 far 0 87 0 - 6.9-11.5 H ILE 33 - QB ALA 57 far 0 76 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8354 from cnoeabs.peaks (7.46, 0.43, 16.07 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.89: H PHE 74 + QB ALA 57 OK 89 89 100 100 3.1-3.6 3.0/8749=88, 8748=88...(15) H LEU 41 - QB ALA 57 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8355 from cnoeabs.peaks (7.61, 0.43, 16.07 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: H MET 59 + QB ALA 57 OK 100 100 100 100 4.4-5.0 6773/6763=85...(9) H MET 27 - QB ALA 57 far 0 98 0 - 7.4-8.2 Violated in 1 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (7.99, 0.43, 16.07 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: H TYR 60 + QB ALA 57 OK 99 99 100 100 5.0-5.2 6786/2.1=88...(9) H ALA 77 + QB ALA 57 OK 98 98 100 100 3.4-4.0 2.9/8337=89, 8801=84...(14) Violated in 0 structures by 0.00 A. Peak 8359 from cnoeabs.peaks (8.42, 3.84, 46.46 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: H GLU 56 + HA3 GLY 58 OK 99 99 100 100 5.8-7.2 6759/3.0=88, ~6760=74...(6) H ARG 63 + HA3 GLY 58 OK 95 99 100 97 6.4-7.4 8427/1894=75...(5) Violated in 0 structures by 0.00 A. Peak 8364 from cnoeabs.peaks (0.97, 3.70, 46.46 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 69 + HA2 GLY 58 OK 99 99 100 100 2.2-4.2 8618=99, 8617/1.8=67...(9) QG1 VAL 69 + HA2 GLY 58 OK 88 93 95 99 3.3-5.3 2.1/8618=69...(10) QD1 LEU 29 - HA2 GLY 58 far 0 60 0 - 7.6-9.9 QG2 VAL 81 - HA2 GLY 58 far 0 60 0 - 8.8-9.6 Violated in 2 structures by 0.01 A. Peak 8365 from cnoeabs.peaks (2.10, 3.70, 46.46 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QE MET 27 + HA2 GLY 58 OK 100 100 100 100 3.5-4.2 7559=100, 8367/1.8=79...(11) HB2 MET 27 - HA2 GLY 58 far 3 65 5 - 5.8-6.9 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (0.97, 3.84, 46.46 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 69 + HA3 GLY 58 OK 99 99 100 100 2.6-4.2 8617=90, 8618/1.8=78...(13) QG1 VAL 69 + HA3 GLY 58 OK 93 93 100 99 3.1-5.1 2.1/8617=67, ~8618=48...(13) QD1 LEU 29 - HA3 GLY 58 far 0 60 0 - 7.8-9.8 QG2 VAL 81 - HA3 GLY 58 far 0 60 0 - 8.3-9.7 Violated in 2 structures by 0.02 A. Peak 8367 from cnoeabs.peaks (2.10, 3.84, 46.46 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QE MET 27 + HA3 GLY 58 OK 100 100 100 100 3.3-4.6 7559/1.8=91, 7563/3.0=76...(11) Violated in 11 structures by 0.08 A. Peak 8368 from cnoeabs.peaks (0.43, 3.70, 46.46 ppm; 6.06 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + HA2 GLY 58 OK 100 100 100 100 3.8-4.2 4.8=100 Violated in 0 structures by 0.00 A. Peak 8369 from cnoeabs.peaks (0.43, 3.84, 46.46 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + HA3 GLY 58 OK 100 100 100 100 3.8-4.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 8371 from cnoeabs.peaks (8.42, 4.26, 57.31 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H ARG 63 + HA MET 59 OK 100 100 100 100 4.0-4.8 6838=100, 6842/6823=86...(11) H GLU 56 - HA MET 59 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 8375 from cnoeabs.peaks (0.88, 4.26, 57.31 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HA MET 59 OK 99 100 100 99 1.8-2.0 2.1/8386=53, 8477=48...(14) QD2 LEU 62 + HA MET 59 OK 89 90 100 99 4.4-4.7 8476=54, 2.1/8386=53...(13) Violated in 0 structures by 0.00 A. Peak 8377 from cnoeabs.peaks (3.87, 1.94, 16.55 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.98: HA GLU 56 + QE MET 59 OK 98 98 100 100 1.9-5.3 1906/1942=78...(15) HA2 GLY 52 - QE MET 59 far 5 100 5 - 5.8-9.8 HA VAL 67 - QE MET 59 far 0 78 0 - 7.6-11.4 HA ARG 65 - QE MET 59 far 0 65 0 - 8.4-11.4 Violated in 1 structures by 0.02 A. Peak 8378 from cnoeabs.peaks (1.15, 1.94, 16.55 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 55 + QE MET 59 OK 92 100 100 92 2.2-4.5 8290/3.4=51, 8293=50...(8) QG2 VAL 53 - QE MET 59 far 0 98 0 - 7.3-10.2 Violated in 17 structures by 0.30 A. Peak 8379 from cnoeabs.peaks (0.87, 1.94, 16.55 ppm; 3.65 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + QE MET 59 OK 77 83 100 93 1.8-5.1 8480=46, 2.1/8479=34...(12) QD2 LEU 62 + QE MET 59 OK 65 100 70 93 3.7-7.3 8479=48, 2.1/8480=44...(11) Violated in 5 structures by 0.25 A. Peak 8380 from cnoeabs.peaks (1.14, 2.59, 31.81 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.94: QG2 THR 55 + HG3 MET 59 OK 94 99 95 99 2.2-6.2 8290/1.8=92, 8378/3.4=73...(7) QG2 VAL 53 - HG3 MET 59 far 0 95 0 - 8.2-10.3 Violated in 2 structures by 0.11 A. Peak 8381 from cnoeabs.peaks (0.87, 2.59, 31.81 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + HG3 MET 59 OK 94 95 100 100 3.9-4.9 8480/3.4=60, 8477/3.7=52...(13) QD2 LEU 62 - HG3 MET 59 far 15 99 15 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 8382 from cnoeabs.peaks (1.15, 2.53, 31.81 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 55 + HG2 MET 59 OK 94 100 95 100 2.7-6.9 8290=76, 8380/1.8=75...(7) QG2 THR 55 - HG3 MET 27 poor 19 98 25 78 5.7-7.3 8292/3.3=61, ~8297=29...(4) QG2 THR 55 - HG2 MET 27 far 15 99 15 - 6.2-8.0 QG2 VAL 53 - HG2 MET 59 far 0 100 0 - 8.5-11.5 QG2 VAL 53 - HG3 MET 76 far 0 86 0 - 9.0-10.2 Violated in 3 structures by 0.20 A. Peak 8383 from cnoeabs.peaks (0.89, 2.53, 31.81 ppm; 5.83 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 62 + HG2 MET 59 OK 100 100 100 100 3.1-4.9 8381/1.8=85, 8480/3.4=69...(14) QD2 LEU 62 + HG2 MET 59 OK 85 85 100 100 5.6-7.3 ~8381=70, ~8470=59...(13) QD2 LEU 41 - HG3 MET 76 far 11 73 15 - 6.6-10.2 QD1 LEU 41 - HG3 MET 76 poor 8 80 45 22 5.9-8.9 7985/1930=14...(3) QD1 LEU 62 - HG2 MET 27 lone 6 100 85 6 4.3-7.7 2.1/8478=3 QD1 LEU 62 - HG3 MET 27 lone 4 99 70 6 4.5-8.6 ~8478=2 QD2 LEU 62 - HG2 MET 27 lone 4 83 80 6 4.8-9.1 8478=3, 2.1/8478=1 QD2 LEU 62 - HG3 MET 27 lone 4 82 70 6 4.9-10.3 8478/1.8=3 QG1 VAL 78 - HG3 MET 76 far 0 61 0 - 7.7-9.2 QD1 ILE 33 - HG3 MET 27 far 0 76 0 - 7.8-9.7 QD1 ILE 33 - HG2 MET 27 far 0 77 0 - 8.1-9.7 QD1 ILE 33 - HG3 MET 76 far 0 61 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8384 from cnoeabs.peaks (3.87, 4.26, 57.31 ppm; 5.54 A): 2 out of 5 assignments used, quality = 0.98: HA GLU 56 + HA MET 59 OK 95 95 100 100 4.8-5.6 6770/3.0=93, 1840/3.0=92...(13) HA3 GLY 58 + HA MET 59 OK 62 63 100 98 4.3-4.9 ~6773=61, ~6766=59...(8) HA VAL 67 - HA MET 59 far 0 68 0 - 7.4-9.4 HA ARG 65 - HA MET 59 far 0 76 0 - 8.7-9.6 HA2 GLY 52 - HA MET 59 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8386 from cnoeabs.peaks (1.63, 4.26, 57.31 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 62 + HA MET 59 OK 99 99 100 100 3.6-4.1 8475=80, 6832/6823=69...(11) HG2 ARG 66 - HA MET 59 far 0 100 0 - 8.4-12.0 HG3 ARG 66 - HA MET 59 far 0 100 0 - 8.5-11.8 HB3 MET 76 - HA MET 59 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8388 from cnoeabs.peaks (3.87, 2.59, 31.81 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.95: HA GLU 56 + HG3 MET 59 OK 95 95 100 100 1.9-4.3 8992=93, 8991/1.8=81...(13) HA3 GLY 58 - HG3 MET 59 poor 19 63 30 - 4.8-7.1 HA2 GLY 52 - HG3 MET 59 far 0 99 0 - 6.6-9.8 HA VAL 67 - HG3 MET 59 far 0 68 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (9.05, 1.94, 16.55 ppm; 5.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8394 from cnoeabs.peaks (7.99, 6.60, 118.86 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: H TYR 60 + QE TYR 60 OK 100 100 100 100 3.7-5.6 6800/2.2=92, 6798/4.4=57...(12) H ALA 77 + QE TYR 60 OK 96 96 100 100 2.8-4.8 8827=96, 3.0/8825=75...(15) Violated in 3 structures by 0.02 A. Peak 8395 from cnoeabs.peaks (7.98, 7.17, 132.78 ppm; 5.76 A): 2 out of 2 assignments used, quality = 1.00: H TYR 60 + QD TYR 60 OK 100 100 100 100 2.3-3.5 4.5=100 H ALA 77 + QD TYR 60 OK 90 90 100 100 4.4-5.1 8827/2.2=90, ~8825=74...(15) Violated in 0 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (7.34, 4.14, 61.56 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.99: H GLU 64 + HA TYR 60 OK 99 99 100 100 4.1-4.7 6862/1955=78...(10) H GLY 58 - HA TYR 60 far 4 89 5 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 8398 from cnoeabs.peaks (4.19, 6.60, 118.86 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.83: HA ALA 77 + QE TYR 60 OK 83 97 85 100 2.7-6.1 8825=97, 2.1/8406=67...(14) HB THR 55 - QE TYR 60 far 0 100 0 - 7.0-10.8 HA SER 86 - QE TYR 60 far 0 90 0 - 8.0-17.4 Violated in 3 structures by 0.35 A. Peak 8399 from cnoeabs.peaks (4.10, 6.60, 118.86 ppm; 4.97 A): 3 out of 4 assignments used, quality = 0.93: HA ASP 73 + QE TYR 60 OK 71 73 100 97 2.0-5.5 8736/2.2=66...(9) HA MET 76 + QE TYR 60 OK 65 65 100 99 5.1-6.3 3.6/8827=76, 4.3/8406=69...(6) HA LYS 80 + QE TYR 60 OK 31 98 45 71 6.0-9.8 3.0/8883=50, 3.0/8403=35 HB THR 30 - QE TYR 60 far 0 73 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (3.74, 6.60, 118.86 ppm; 5.51 A): 1 out of 3 assignments used, quality = 0.83: HA ALA 57 + QE TYR 60 OK 83 83 100 100 2.0-3.6 8349/2.2=83, 8350=83...(12) HA GLU 75 - QE TYR 60 far 0 96 0 - 7.1-8.1 HA VAL 81 - QE TYR 60 far 0 100 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 8401 from cnoeabs.peaks (3.75, 7.17, 132.78 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 57 + QD TYR 60 OK 98 98 100 100 1.9-2.3 8349=98, 1877/2.5=80...(19) HA GLU 75 - QD TYR 60 far 0 76 0 - 8.1-8.9 HA VAL 81 - QD TYR 60 far 0 90 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8402 from cnoeabs.peaks (2.26, 6.60, 118.86 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.83: HG2 GLU 56 + QE TYR 60 OK 83 98 85 100 4.5-9.0 8302=98, 1.8/8304=90...(8) HG2 GLU 64 - QE TYR 60 far 13 87 15 - 4.4-9.1 HG2 GLN 71 - QE TYR 60 far 0 60 0 - 9.0-11.6 Violated in 3 structures by 0.51 A. Peak 8403 from cnoeabs.peaks (2.04, 6.60, 118.86 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.97: HG3 GLU 56 + QE TYR 60 OK 84 100 85 99 4.3-9.3 8304=81, 1.8/8302=68...(9) HB2 LYS 80 + QE TYR 60 OK 82 100 85 96 3.9-7.9 8797/8793=67...(5) HB2 GLU 72 - QE TYR 60 far 5 100 5 - 6.1-10.0 HB3 ARG 65 - QE TYR 60 far 0 92 0 - 8.1-13.8 HB3 MET 27 - QE TYR 60 far 0 92 0 - 9.1-10.9 Violated in 3 structures by 0.38 A. Peak 8404 from cnoeabs.peaks (1.94, 6.60, 118.86 ppm; 4.89 A): 3 out of 8 assignments used, quality = 0.97: HB3 LYS 80 + QE TYR 60 OK 82 100 85 97 4.2-7.7 2646/8825=71, 8883=59...(9) HB2 GLU 56 + QE TYR 60 OK 74 83 90 99 2.2-6.8 3.0/8304=64, 3.0/8302=62...(11) QE MET 59 + QE TYR 60 OK 29 100 85 35 3.1-8.7 6796/6801=25, ~7570=6...(4) HG2 GLU 75 - QE TYR 60 far 0 76 0 - 6.5-8.9 HB VAL 69 - QE TYR 60 far 0 100 0 - 7.1-9.4 HB VAL 81 - QE TYR 60 far 0 99 0 - 7.5-11.0 HB2 ARG 65 - QE TYR 60 far 0 97 0 - 8.4-13.7 QE MET 82 - QE TYR 60 far 0 87 0 - 8.5-13.2 Violated in 3 structures by 0.16 A. Peak 8405 from cnoeabs.peaks (1.80, 6.60, 118.86 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.96: QE MET 76 + QE TYR 60 OK 96 96 100 100 2.1-5.2 8793=95, 8792/2.2=77...(11) HG2 ARG 63 - QE TYR 60 poor 17 83 20 - 5.6-7.4 HB2 ARG 66 - QE TYR 60 far 15 97 15 - 4.5-11.8 HB2 LYS 84 - QE TYR 60 far 0 71 0 - 8.3-15.6 Violated in 1 structures by 0.02 A. Peak 8406 from cnoeabs.peaks (1.66, 6.60, 118.86 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 77 + QE TYR 60 OK 100 100 100 100 2.0-5.2 8822=82, 2.1/8825=70...(16) HD3 LYS 84 - QE TYR 60 far 0 100 0 - 7.7-17.2 HD2 LYS 84 - QE TYR 60 far 0 100 0 - 8.0-17.3 Violated in 3 structures by 0.15 A. Peak 8407 from cnoeabs.peaks (1.67, 7.17, 132.78 ppm; 5.84 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 77 + QD TYR 60 OK 100 100 100 100 3.7-4.4 8822/2.2=100...(18) HG3 ARG 63 + QD TYR 60 OK 65 65 100 99 4.1-6.1 3.0/8489=84, 3.0/8488=82...(6) HD3 LYS 84 - QD TYR 60 far 0 99 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 8408 from cnoeabs.peaks (2.89, 3.10, 37.02 ppm; 4.73 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASP 73 - HB3 TYR 60 far 15 100 15 - 6.1-9.3 HE2 LYS 80 - HB3 TYR 60 far 10 97 10 - 5.1-12.1 HE3 LYS 80 - HB3 TYR 60 far 0 76 0 - 6.8-12.8 Violated in 20 structures by 1.69 A. Peak 8409 from cnoeabs.peaks (2.91, 3.01, 37.02 ppm; 4.32 A): 3 out of 8 assignments used, quality = 0.82: HB3 ASP 73 + HB2 TYR 60 OK 60 90 70 95 4.6-8.7 8330/1876=47...(10) HB3 HIS 68 + HB2 ASN 28 OK 36 40 95 96 3.2-6.2 3.0/8598=68, ~7598=45...(12) HB2 HIS 68 + HB2 ASN 28 OK 31 41 80 96 3.8-7.2 3.0/8598=68, ~7598=45...(13) HE2 LYS 80 - HB2 TYR 60 far 5 100 5 - 5.4-12.4 HE3 LYS 80 - HB2 TYR 60 far 0 99 0 - 6.9-13.3 HB3 ASP 73 - HB2 ASN 28 far 0 45 0 - 8.8-11.5 HB2 HIS 68 - HB2 TYR 60 far 0 85 0 - 9.9-13.4 HB2 CYS 54 - HB2 TYR 60 far 0 100 0 - 10.0-12.5 Violated in 4 structures by 0.16 A. Peak 8410 from cnoeabs.peaks (2.12, 4.14, 61.56 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.80: HB3 MET 59 + HA TYR 60 OK 80 81 100 99 3.9-5.5 6793/3.0=76, ~6792=44...(9) QE MET 27 - HA TYR 60 far 0 73 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 8411 from cnoeabs.peaks (1.81, 4.14, 61.56 ppm; 4.90 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 63 + HA TYR 60 OK 100 100 100 100 1.9-3.5 1.8/8412=87...(13) QE MET 76 + HA TYR 60 OK 25 65 55 70 4.4-9.3 8792/1952=43...(3) HB2 ARG 66 - HA TYR 60 far 0 71 0 - 7.1-9.3 HB3 GLU 56 - HA TYR 60 far 0 71 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 8412 from cnoeabs.peaks (1.70, 4.14, 61.56 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: HG3 ARG 63 + HA TYR 60 OK 99 99 100 100 2.1-3.9 6853/1955=62...(13) HD3 LYS 80 - HA TYR 60 far 0 100 0 - 6.3-11.7 HB2 MET 76 - HA TYR 60 far 0 93 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 8414 from cnoeabs.peaks (1.40, 3.10, 37.02 ppm; 6.04 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 61 + HB3 TYR 60 OK 100 100 100 100 4.7-5.5 6817/6813=100, ~6814=89...(10) HG2 LYS 80 - HB3 TYR 60 far 15 100 15 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 8415 from cnoeabs.peaks (1.38, 3.01, 37.02 ppm; 6.06 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 61 + HB2 TYR 60 OK 99 99 100 100 3.6-5.4 2.9/6812=100...(12) QB ALA 61 + HB2 ASN 28 OK 42 53 90 89 5.9-7.7 8428/8628=71, 8435=42...(6) HG2 LYS 80 - HB2 TYR 60 far 10 96 10 - 6.9-11.7 HG3 LYS 26 - HB2 ASN 28 far 0 38 0 - 9.3-12.1 HG2 LYS 26 - HB2 ASN 28 far 0 38 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (2.55, 4.14, 61.56 ppm; 5.77 A): 2 out of 4 assignments used, quality = 0.97: HG2 MET 59 + HA TYR 60 OK 93 93 100 100 3.1-6.5 3.0/8410=75, ~6793=62...(11) HG3 GLU 64 + HA TYR 60 OK 58 68 100 86 3.1-6.2 4.9/8396=59...(5) HG3 MET 76 - HA TYR 60 poor 19 96 20 - 7.1-10.7 HG2 MET 27 - HA TYR 60 far 0 98 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (7.34, 1.39, 18.35 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: H GLU 64 + QB ALA 61 OK 99 99 100 100 4.3-4.8 1978/2.1=80, 8497=69...(13) H GLY 58 + QB ALA 61 OK 89 89 100 100 4.3-5.0 3.0/1981=74, 3.0/1894=66...(14) Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (7.50, 1.39, 18.35 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: H HIS 68 + QB ALA 61 OK 99 99 100 100 4.2-5.0 8596=97, 6921/9029=81...(14) H PHE 74 + QB ALA 61 OK 52 60 100 87 5.8-6.5 8748/8453=34...(7) Violated in 0 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (7.62, 1.39, 18.35 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.98: H MET 59 + QB ALA 61 OK 98 98 100 100 4.6-5.0 6808/6817=77...(10) H MET 27 - QB ALA 61 far 0 100 0 - 8.6-9.7 HD22 ASN 12 - QB ALA 48 far 0 54 0 - 9.2-17.3 HE22 GLN 83 - QB ALA 48 far 0 40 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (7.97, 1.39, 18.35 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.97: H TYR 60 + QB ALA 61 OK 97 97 100 100 4.2-4.4 8417=97, 6802/6817=90...(12) H ALA 77 - QB ALA 61 far 0 65 0 - 6.7-8.0 H THR 55 - QB ALA 61 far 0 63 0 - 8.6-9.3 H THR 55 - QB ALA 48 far 0 29 0 - 8.8-9.4 H GLY 44 - QB ALA 48 far 0 35 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8425 from cnoeabs.peaks (8.09, 1.39, 18.35 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.98: H ARG 65 + QB ALA 61 OK 98 98 100 100 4.8-5.8 6890/8540=74...(11) Violated in 12 structures by 0.12 A. Peak 8426 from cnoeabs.peaks (8.20, 1.39, 18.35 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: H ARG 66 + QB ALA 61 OK 100 100 100 100 3.1-3.9 8540=97, 8542/2.1=79...(13) H GLY 52 + QB ALA 48 OK 49 53 100 93 4.7-5.4 6661/2.1=71...(6) H THR 30 - QB ALA 61 far 0 71 0 - 6.6-8.3 H LYS 84 - QB ALA 48 far 0 53 0 - 8.7-13.9 H LEU 20 - QB ALA 48 far 0 55 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (8.41, 1.39, 18.35 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.93: H ARG 63 + QB ALA 61 OK 93 93 100 100 4.6-5.0 6842/6828=81, 8490=81...(14) H GLU 56 - QB ALA 61 far 0 93 0 - 7.4-8.5 H ARG 31 - QB ALA 61 far 0 89 0 - 9.2-10.7 H GLU 56 - QB ALA 48 far 0 48 0 - 9.5-10.6 Violated in 15 structures by 0.12 A. Peak 8428 from cnoeabs.peaks (8.55, 1.39, 18.35 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: H VAL 69 + QB ALA 61 OK 99 99 100 100 3.9-4.8 8605=97, 2322/8609=85...(12) H ASN 12 - QB ALA 48 far 0 57 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 8429 from cnoeabs.peaks (9.72, 1.39, 18.35 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: H THR 70 + QB ALA 61 OK 100 100 100 100 3.4-4.6 8657=100, 6948/8607=80...(13) Violated in 0 structures by 0.00 A. Peak 8430 from cnoeabs.peaks (8.20, 4.01, 55.41 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H ARG 66 + HA ALA 61 OK 100 100 100 100 2.9-4.1 8542=100, 8540/2.1=81...(15) H THR 30 - HA ALA 61 far 0 71 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 8431 from cnoeabs.peaks (8.42, 4.01, 55.41 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 63 + HA ALA 61 OK 100 100 100 100 4.3-5.0 6842/3.6=93, 8490/2.1=87...(15) H GLU 56 - HA ALA 61 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 8432 from cnoeabs.peaks (4.33, 1.39, 18.35 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.99: HA VAL 69 + QB ALA 61 OK 99 99 100 100 2.8-3.4 8607=92, 3.2/8609=57...(15) HB3 SER 46 - QB ALA 48 poor 14 27 100 50 2.9-4.4 4.5/8087=22, 8083/2.9=21 HA GLU 64 - QB ALA 61 far 0 100 0 - 6.2-6.7 HA MET 27 - QB ALA 61 far 0 100 0 - 7.1-8.3 HB2 SER 24 - QB ALA 61 far 0 68 0 - 7.9-9.6 HA LYS 84 - QB ALA 48 far 0 33 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 8433 from cnoeabs.peaks (4.36, 4.01, 55.41 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.63: HA VAL 69 + HA ALA 61 OK 63 63 100 100 5.1-6.0 ~8609=63, 8607/2.1=62...(15) Violated in 18 structures by 0.35 A. Peak 8434 from cnoeabs.peaks (3.11, 1.39, 18.35 ppm; 5.43 A): 2 out of 5 assignments used, quality = 0.99: HB3 TYR 60 + QB ALA 61 OK 95 95 100 100 4.7-5.5 6813/6817=91, ~6814=76...(10) HB2 ASP 73 + QB ALA 61 OK 78 78 100 99 2.5-4.4 8654/8657=65, ~8450=57...(13) HD2 ARG 63 - QB ALA 61 poor 14 68 20 - 6.3-8.0 HB3 HIS 3 - QB ALA 48 far 5 52 10 - 4.2-29.8 HB3 PHE 74 - QB ALA 61 far 0 83 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 8435 from cnoeabs.peaks (3.01, 1.39, 18.35 ppm; 5.56 A): 2 out of 3 assignments used, quality = 1.00: HB2 TYR 60 + QB ALA 61 OK 100 100 100 100 3.6-5.4 6812/6817=98...(12) HB2 ASN 28 + QB ALA 61 OK 76 97 85 92 5.9-7.7 8628/8605=63...(7) HE3 LYS 26 - QB ALA 61 far 0 60 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 8436 from cnoeabs.peaks (2.89, 1.39, 18.35 ppm; 5.54 A): 3 out of 7 assignments used, quality = 1.00: HB3 ASP 73 + QB ALA 61 OK 99 99 100 100 3.7-4.6 8450/6817=77...(14) HB2 HIS 68 + QB ALA 61 OK 95 100 100 95 5.1-6.6 4.0/8596=69, 4.6/8428=61...(8) HB3 HIS 68 + QB ALA 61 OK 95 100 100 95 5.5-6.8 4.0/8596=69, 4.6/8428=61...(8) HB2 CYS 54 - QB ALA 61 far 0 76 0 - 8.2-10.0 HE2 LYS 80 - QB ALA 61 far 0 87 0 - 8.7-13.1 HG3 MET 42 - QB ALA 48 far 0 36 0 - 9.0-10.8 HB2 CYS 54 - QB ALA 48 far 0 36 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 8437 from cnoeabs.peaks (2.09, 1.39, 18.35 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.97: QE MET 27 + QB ALA 61 OK 97 97 100 100 4.7-5.6 7559/1981=74...(9) HB3 ARG 65 - QB ALA 61 far 3 68 5 - 6.6-7.7 HB3 GLU 75 - QB ALA 61 far 0 65 0 - 8.6-11.2 HB2 MET 82 - QB ALA 48 far 0 56 0 - 9.9-12.1 Violated in 15 structures by 0.17 A. Peak 8438 from cnoeabs.peaks (1.94, 1.39, 18.35 ppm; 4.66 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 69 + QB ALA 61 OK 100 100 100 100 4.6-5.1 2.1/8609=98, 3.0/8607=79...(15) QE MET 59 + QB ALA 61 OK 61 98 70 89 5.7-7.1 8484/6828=61...(5) HG3 PRO 11 - QB ALA 48 far 3 56 5 - 5.3-16.1 HB2 ARG 65 - QB ALA 61 far 0 99 0 - 6.5-7.3 HB2 GLU 56 - QB ALA 61 far 0 73 0 - 6.7-8.2 QE MET 82 - QB ALA 48 far 0 38 0 - 6.8-10.2 HB VAL 81 - QB ALA 48 far 0 50 0 - 7.7-9.2 HG2 GLU 75 - QB ALA 61 far 0 85 0 - 8.2-10.4 HB3 LYS 80 - QB ALA 61 far 0 100 0 - 9.3-11.1 HB2 GLU 75 - QB ALA 61 far 0 65 0 - 9.9-11.4 Violated in 19 structures by 0.15 A. Peak 8439 from cnoeabs.peaks (1.84, 1.39, 18.35 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.94: HB3 GLU 64 + QB ALA 61 OK 82 90 95 96 4.0-5.4 ~1979=34, 6872/8497=32...(14) HB3 ARG 66 + QB ALA 61 OK 65 65 100 100 2.0-3.9 1.8/8999=77, 8998=65...(16) HG2 ARG 63 - QB ALA 61 far 0 78 0 - 5.6-6.7 HB3 GLU 56 - QB ALA 61 far 0 100 0 - 7.2-8.5 HG LEU 29 - QB ALA 61 far 0 99 0 - 7.3-8.7 HB2 LEU 29 - QB ALA 61 far 0 99 0 - 8.5-9.4 HB3 GLU 56 - QB ALA 48 far 0 56 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 8440 from cnoeabs.peaks (1.76, 1.39, 18.35 ppm; 3.82 A): 3 out of 7 assignments used, quality = 0.95: HB2 ARG 66 + QB ALA 61 OK 76 76 100 100 2.0-4.8 1.8/8998=79, 8999=76...(17) HB2 LEU 62 + QB ALA 61 OK 64 65 100 98 4.6-5.1 4.0/6828=52, 3.1/8482=38...(16) HB3 GLU 49 + QB ALA 48 OK 40 47 95 90 4.4-5.3 3.7/6613=51, 3.0/8122=35...(9) HB3 LEU 62 - QB ALA 61 poor 19 63 30 - 4.0-5.5 QE MET 76 - QB ALA 61 far 4 81 5 - 5.3-8.9 HG2 PRO 11 - QB ALA 48 far 2 44 5 - 4.3-14.9 HB2 LYS 84 - QB ALA 48 far 0 54 0 - 8.6-15.3 Violated in 2 structures by 0.01 A. Peak 8441 from cnoeabs.peaks (1.61, 1.39, 18.35 ppm; 3.95 A): 4 out of 7 assignments used, quality = 1.00: HG2 ARG 66 + QB ALA 61 OK 92 92 100 100 2.7-5.3 3.0/8998=65, 3.0/8999=62...(21) HG3 ARG 66 + QB ALA 61 OK 89 89 100 100 2.4-5.1 3.0/8998=65, 3.0/8999=62...(21) HG LEU 62 + QB ALA 61 OK 74 85 90 97 3.4-5.6 6832/6828=53...(12) HB2 LYS 51 + QB ALA 48 OK 31 36 100 87 3.9-4.8 1664/2.1=56, ~1676=44...(6) HB3 MET 76 - QB ALA 61 far 0 90 0 - 6.3-8.5 HB3 LEU 29 - QB ALA 61 far 0 87 0 - 7.7-8.9 HG LEU 20 - QB ALA 48 far 0 53 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8442 from cnoeabs.peaks (0.97, 1.39, 18.35 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 69 + QB ALA 61 OK 99 100 100 99 2.4-3.2 8609=85, 3.2/8607=34...(23) QG1 VAL 69 + QB ALA 61 OK 90 92 100 98 3.0-3.8 2.1/8609=57, 3.2/8607=34...(19) QG1 VAL 81 - QB ALA 48 far 0 54 0 - 4.8-6.3 QG2 ILE 19 - QB ALA 48 far 0 29 0 - 5.4-6.6 QG1 VAL 50 - QB ALA 48 far 0 36 0 - 6.2-6.6 QD1 LEU 29 - QB ALA 61 far 0 63 0 - 7.4-8.7 HG13 ILE 38 - QB ALA 61 far 0 81 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8443 from cnoeabs.peaks (1.77, 4.01, 55.41 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.85: HB2 ARG 66 + HA ALA 61 OK 85 85 100 100 2.2-4.9 8544=72, 8999/2.1=70...(19) QE MET 76 - HA ALA 61 far 4 89 5 - 5.5-10.3 Violated in 3 structures by 0.07 A. Peak 8444 from cnoeabs.peaks (1.62, 4.01, 55.41 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: HG2 ARG 66 + HA ALA 61 OK 100 100 100 100 2.0-5.7 3.0/8443=62, 3.0/8545=56...(22) HG3 ARG 66 + HA ALA 61 OK 99 99 100 100 2.0-5.3 3.0/8443=62, 3.0/8545=56...(22) HG LEU 62 + HA ALA 61 OK 72 99 75 98 5.2-6.1 6832/3.6=65, ~8482=36...(11) HB3 MET 76 - HA ALA 61 far 0 100 0 - 6.9-9.9 Violated in 1 structures by 0.00 A. Peak 8445 from cnoeabs.peaks (0.97, 4.01, 55.41 ppm; 5.40 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 69 + HA ALA 61 OK 100 100 100 100 4.9-5.9 8609/2.1=100...(13) QG1 VAL 69 + HA ALA 61 OK 85 85 100 100 5.4-6.2 ~8609=86, 3.2/8433=72...(14) Violated in 0 structures by 0.00 A. Peak 8451 from cnoeabs.peaks (3.12, 4.01, 55.41 ppm; 5.71 A): 2 out of 3 assignments used, quality = 0.98: HB3 TYR 60 + HA ALA 61 OK 89 89 100 100 4.7-5.4 6813/3.0=87, ~6814=82...(10) HB2 ASP 73 + HA ALA 61 OK 81 87 100 93 4.5-6.0 ~8450=62, 8434/2.1=38...(9) HD2 ARG 63 - HA ALA 61 poor 20 57 45 77 6.4-8.0 5.5/8431=51, 3.0/2067=28...(4) Violated in 0 structures by 0.00 A. Peak 8453 from cnoeabs.peaks (0.43, 1.39, 18.35 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + QB ALA 61 OK 100 100 100 100 4.0-4.7 8338=80, 8616/8609=73...(15) Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (7.33, 4.14, 57.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H GLU 64 + HA LEU 62 OK 100 100 100 100 3.7-4.2 6875/8530=82...(13) H GLY 58 - HA ASP 73 far 0 49 0 - 7.2-7.8 H GLY 58 - HA LEU 62 far 0 63 0 - 7.9-8.5 H GLU 64 - HA ASP 73 far 0 87 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 8456 from cnoeabs.peaks (7.33, 1.74, 41.80 ppm; 5.60 A): 2 out of 4 assignments used, quality = 1.00: H GLU 64 + HB2 LEU 62 OK 100 100 100 100 4.4-5.6 8454/3.0=84, 6862/4.6=82...(10) H GLU 64 + HB3 LEU 62 OK 100 100 100 100 4.8-5.3 8454/3.0=84, 6862/4.6=82...(7) H GLY 58 - HB2 LEU 62 poor 14 63 70 31 6.5-8.0 8362/8473=17, 6836/4.0=15 H GLY 58 - HB3 LEU 62 poor 13 63 20 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 8457 from cnoeabs.peaks (7.21, 1.74, 41.80 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: H ALA 61 + HB2 LEU 62 OK 100 100 100 100 4.6-6.2 8447=100, 6818/4.0=85...(14) H ALA 61 + HB3 LEU 62 OK 100 100 100 100 4.6-6.4 8447/1.8=96, 6818/4.0=85...(15) Violated in 0 structures by 0.00 A. Peak 8458 from cnoeabs.peaks (7.93, 0.87, 24.35 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: H THR 55 - QD1 LEU 62 far 0 41 0 - 7.1-8.9 H THR 55 - QD2 LEU 62 far 0 95 0 - 9.2-11.4 Violated in 20 structures by 2.94 A. Peak 8463 from cnoeabs.peaks (7.59, 0.89, 24.00 ppm; 5.70 A): 2 out of 4 assignments used, quality = 0.97: H MET 59 + QD1 LEU 62 OK 95 95 100 100 3.2-4.1 3.0/8477=66, ~8386=65...(16) H MET 59 + QD2 LEU 62 OK 41 41 100 100 5.7-6.6 ~8386=65, ~8475=64...(13) H MET 27 - QD1 LEU 62 far 0 68 0 - 7.6-11.1 H MET 27 - QD2 LEU 62 far 0 26 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 8465 from cnoeabs.peaks (8.10, 4.14, 57.90 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H ARG 65 + HA LEU 62 OK 100 100 100 100 3.4-4.0 8530=100, 6883/8532=62...(13) Violated in 0 structures by 0.00 A. Peak 8466 from cnoeabs.peaks (8.20, 4.14, 57.90 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: H ARG 66 + HA LEU 62 OK 100 100 100 100 2.9-3.8 8543=100, 6890/8530=62...(7) H THR 30 - HA ARG 31 poor 16 23 70 - 5.0-6.0 HE22 GLN 71 - HA ASP 73 far 0 47 0 - 8.4-10.5 H ARG 66 - HA ASP 73 far 0 88 0 - 8.5-11.1 H THR 30 - HA ASP 73 far 0 56 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 8467 from cnoeabs.peaks (4.02, 1.74, 41.80 ppm; 4.76 A): 3 out of 4 assignments used, quality = 1.00: HA ARG 63 + HB2 LEU 62 OK 100 100 100 100 4.3-5.1 2.9/6845=47, ~6846=39...(20) HA ARG 63 + HB3 LEU 62 OK 100 100 100 100 4.0-5.5 2.9/6845=46, ~6846=39...(19) HA ALA 61 + HB2 LEU 62 OK 78 97 80 100 5.6-6.5 3.0/8447=73, 3.6/6831=45...(16) HA ALA 61 - HB3 LEU 62 poor 19 97 20 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (2.54, 1.74, 41.80 ppm; 5.42 A): 3 out of 8 assignments used, quality = 0.99: HG2 MET 59 + HB2 LEU 62 OK 89 99 90 100 4.7-6.9 3.0/8470=90, ~8381=52...(9) HG2 MET 59 + HB3 LEU 62 OK 89 99 90 99 5.4-7.2 ~8470=68, ~8381=52...(9) HG3 GLU 64 + HB2 LEU 62 OK 45 87 70 74 6.2-8.0 8491/4.6=43...(5) HG3 GLU 64 - HB3 LEU 62 far 0 87 0 - 6.9-8.3 HG2 MET 27 - HB3 LEU 62 far 0 100 0 - 7.4-10.2 HG2 MET 27 - HB2 LEU 62 far 0 100 0 - 7.4-10.1 HG3 MET 27 - HB2 LEU 62 far 0 100 0 - 7.8-11.2 HG3 MET 27 - HB3 LEU 62 far 0 100 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 8470 from cnoeabs.peaks (1.90, 1.74, 41.80 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.78: HB2 MET 59 + HB2 LEU 62 OK 78 100 80 97 4.4-6.9 3.0/2004=37, ~1905=26...(16) HB2 MET 59 - HB3 LEU 62 poor 20 100 20 - 5.4-7.1 HB VAL 67 - HB3 LEU 62 far 0 100 0 - 7.4-10.2 HB VAL 67 - HB2 LEU 62 far 0 100 0 - 7.4-10.6 HB2 GLU 56 - HB2 LEU 62 far 0 81 0 - 8.9-11.3 HB2 GLU 56 - HB3 LEU 62 far 0 81 0 - 9.5-11.7 Violated in 20 structures by 1.14 A. Peak 8471 from cnoeabs.peaks (1.97, 1.74, 41.80 ppm; 4.39 A): 3 out of 8 assignments used, quality = 0.97: HB3 ARG 63 + HB2 LEU 62 OK 74 99 100 74 4.1-5.6 4.0/6845=34, 3.0/8467=20...(8) HB3 ARG 63 + HB3 LEU 62 OK 73 99 100 73 4.6-5.7 4.0/6845=34, 3.0/8467=20...(7) HB2 ARG 63 + HB2 LEU 62 OK 59 99 80 74 5.4-6.8 4.0/6845=34, 3.0/8467=20...(8) HB2 ARG 63 - HB3 LEU 62 far 5 99 5 - 5.9-6.7 HB2 ARG 65 - HB3 LEU 62 far 0 83 0 - 8.1-9.4 HB2 ARG 65 - HB2 LEU 62 far 0 83 0 - 8.3-9.2 HB VAL 69 - HB3 LEU 62 far 0 60 0 - 9.6-12.1 HB VAL 69 - HB2 LEU 62 far 0 60 0 - 10.0-11.2 Violated in 6 structures by 0.08 A. Peak 8472 from cnoeabs.peaks (2.18, 1.74, 41.80 ppm; 6.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 8473 from cnoeabs.peaks (1.40, 1.74, 41.80 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 61 + HB2 LEU 62 OK 100 100 100 100 4.6-5.1 6828/4.0=73...(16) QB ALA 61 + HB3 LEU 62 OK 100 100 100 100 4.0-5.5 6828/4.0=73, 8482/3.1=53...(16) Violated in 0 structures by 0.00 A. Peak 8474 from cnoeabs.peaks (1.38, 4.14, 57.90 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 61 + HA LEU 62 OK 99 99 100 100 3.7-4.0 6828/3.0=88, 4.9=81...(18) QB ALA 61 + HA ASP 73 OK 77 85 100 91 4.4-5.9 8338/8347=41, ~8450=32...(12) Violated in 0 structures by 0.00 A. Peak 8475 from cnoeabs.peaks (4.25, 1.63, 26.84 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.89: HA MET 59 + HG LEU 62 OK 89 89 100 100 3.6-4.1 8386=88, 6823/6832=64...(11) Violated in 0 structures by 0.00 A. Peak 8476 from cnoeabs.peaks (4.26, 0.87, 24.35 ppm; 3.92 A): 2 out of 2 assignments used, quality = 0.99: HA MET 59 + QD2 LEU 62 OK 99 99 100 99 4.4-4.7 8386/2.1=58, 8375=43...(12) HA MET 59 + QD1 LEU 62 OK 46 46 100 99 1.8-2.0 8386/2.1=58, 8375=47...(14) Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (4.25, 0.89, 24.00 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.94: HA MET 59 + QD1 LEU 62 OK 90 90 100 100 1.8-2.0 8475/2.1=62, 8375=47...(13) HA MET 59 + QD2 LEU 62 OK 38 38 100 99 4.4-4.7 8475/2.1=62, 8375=43...(13) Violated in 0 structures by 0.00 A. Peak 8478 from cnoeabs.peaks (2.54, 0.87, 24.35 ppm; 4.64 A): 2 out of 8 assignments used, quality = 0.81: HG2 MET 59 + QD2 LEU 62 OK 67 97 70 98 5.6-7.3 ~8381=46, 3.7/8476=45...(12) HG2 MET 59 + QD1 LEU 62 OK 43 43 100 98 3.1-4.9 1.8/8381=61, 3.4/8379=41...(14) HG3 MET 27 - QD2 LEU 62 poor 20 100 20 - 4.9-10.3 HG3 MET 27 - QD1 LEU 62 poor 12 47 25 - 4.5-8.6 HG2 MET 27 - QD2 LEU 62 lone 3 100 65 5 4.8-9.1 8383/2.1=1 HG2 MET 27 - QD1 LEU 62 lone 1 46 50 5 4.3-7.7 8383=1, 8383/2.1=1 HG3 GLU 64 - QD2 LEU 62 far 0 78 0 - 6.3-8.7 HG3 GLU 64 - QD1 LEU 62 far 0 31 0 - 6.5-8.4 Violated in 2 structures by 0.01 A. Peak 8479 from cnoeabs.peaks (1.93, 0.87, 24.35 ppm; 3.57 A): 3 out of 12 assignments used, quality = 0.81: QE MET 59 + QD2 LEU 62 OK 61 97 70 89 3.7-7.3 8379=42, 8379/2.1=35...(9) QE MET 59 + QD1 LEU 62 OK 35 43 90 89 1.8-5.1 8379=49, 8379/2.1=29...(9) HB2 MET 59 + QD1 LEU 62 OK 27 28 100 95 3.2-4.3 3.0/8381=28, 3.0/8375=24...(17) HB VAL 67 - QD2 LEU 62 far 10 68 15 - 4.6-9.4 HB2 MET 59 - QD2 LEU 62 far 0 73 0 - 5.6-6.8 HB2 ARG 65 - QD2 LEU 62 far 0 71 0 - 7.0-8.0 HB VAL 67 - QD1 LEU 62 far 0 26 0 - 7.1-10.0 HB VAL 69 - QD2 LEU 62 far 0 90 0 - 7.1-11.3 HB2 GLU 56 - QD1 LEU 62 far 0 46 0 - 7.2-8.1 HB VAL 69 - QD1 LEU 62 far 0 38 0 - 7.6-9.9 HB2 ARG 65 - QD1 LEU 62 far 0 27 0 - 9.0-9.5 HB2 GLU 56 - QD2 LEU 62 far 0 100 0 - 9.7-10.1 Violated in 2 structures by 0.05 A. Peak 8480 from cnoeabs.peaks (1.94, 0.89, 24.00 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.97: QE MET 59 + QD1 LEU 62 OK 95 100 100 96 1.8-5.1 8379=45, 8379/2.1=37...(11) QE MET 59 + QD2 LEU 62 OK 31 47 70 93 3.7-7.3 8379/2.1=44, 8379=38...(11) HB2 ARG 65 - QD2 LEU 62 far 0 41 0 - 7.0-8.0 HB VAL 69 - QD2 LEU 62 far 0 47 0 - 7.1-11.3 HB2 GLU 56 - QD1 LEU 62 far 0 89 0 - 7.2-8.1 HB VAL 69 - QD1 LEU 62 far 0 100 0 - 7.6-9.9 HB2 ARG 65 - QD1 LEU 62 far 0 95 0 - 9.0-9.5 HB2 GLU 56 - QD2 LEU 62 far 0 37 0 - 9.7-10.1 Violated in 5 structures by 0.15 A. Peak 8482 from cnoeabs.peaks (1.39, 0.89, 24.00 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 61 + QD1 LEU 62 OK 95 100 100 95 4.2-5.0 6828/4.7=47, 4.9/2030=28...(14) QB ALA 61 + QD2 LEU 62 OK 36 47 80 95 4.2-5.8 6828/4.7=47, ~8447=25...(15) HG3 LYS 26 - QD1 LEU 62 far 0 93 0 - 7.8-13.3 HG3 LYS 26 - QD2 LEU 62 far 0 40 0 - 8.2-14.9 HG2 LYS 26 - QD1 LEU 62 far 0 93 0 - 9.2-13.8 HG2 LYS 26 - QD2 LEU 62 far 0 40 0 - 9.7-15.2 Violated in 5 structures by 0.13 A. Peak 8487 from cnoeabs.peaks (8.10, 4.03, 59.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 65 + HA ARG 63 OK 100 100 100 100 3.6-3.9 6875/3.6=86, 8510/2.9=74...(12) Violated in 0 structures by 0.00 A. Peak 8488 from cnoeabs.peaks (7.17, 3.09, 43.54 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 60 + HD2 ARG 63 OK 99 100 100 99 3.8-5.3 8489/1.8=86...(9) Violated in 2 structures by 0.01 A. Peak 8489 from cnoeabs.peaks (7.16, 3.19, 43.54 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.90: QD TYR 60 + HD3 ARG 63 OK 90 98 100 92 5.3-6.3 8488/1.8=73, ~2072=24...(7) Violated in 20 structures by 0.75 A. Peak 8493 from cnoeabs.peaks (4.13, 3.09, 43.54 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.95: HA TYR 60 + HD2 ARG 63 OK 95 96 100 100 2.0-4.0 8412/3.0=64...(14) HA LEU 62 - HD2 ARG 63 far 0 97 0 - 6.8-8.3 HA ASP 73 - HD2 ARG 63 far 0 99 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 8494 from cnoeabs.peaks (4.14, 1.70, 27.88 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 60 + HG3 ARG 63 OK 100 100 100 100 2.1-3.9 8412=99, 1955/6853=71...(13) HA LEU 62 + HG3 ARG 63 OK 82 100 85 97 5.0-6.5 3.6/6853=85...(6) HA ASP 73 - HG3 ARG 63 far 0 81 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 8495 from cnoeabs.peaks (4.14, 1.82, 27.88 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 60 + HG2 ARG 63 OK 100 100 100 100 1.9-3.5 8412/1.8=97...(13) HA LEU 62 + HG2 ARG 63 OK 99 100 100 99 5.4-6.8 3.6/6852=93...(6) HA ASP 73 - HG2 ARG 63 far 0 93 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 8500 from cnoeabs.peaks (4.04, 4.33, 55.59 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.98: HA ARG 63 + HA GLU 64 OK 94 97 100 97 4.6-4.6 8487/3.6=59, ~6862=47...(10) HA ALA 61 + HA GLU 64 OK 69 71 100 97 5.1-5.7 1978/3.0=53, 1979/3.0=45...(11) HA ALA 79 - HA LYS 84 poor 12 39 30 - 5.6-9.7 HB3 SER 24 - HA MET 27 far 0 39 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (4.00, 2.28, 37.10 ppm; 5.43 A): 2 out of 2 assignments used, quality = 0.98: HA ALA 61 + HG2 GLU 64 OK 94 95 100 99 1.9-5.7 1979/3.0=72...(8) HA ARG 63 + HG2 GLU 64 OK 65 65 100 99 4.8-6.0 3.6/6873=86, ~8491=45...(7) Violated in 0 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (1.96, 2.52, 37.10 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.86: HB2 ARG 63 + HG3 GLU 64 OK 66 87 95 80 3.9-7.5 4.7/6874=48, 4.0/8491=31...(8) HB3 ARG 63 + HG3 GLU 64 OK 60 89 85 80 4.6-7.8 4.7/6874=48, 4.0/8491=31...(8) HB2 ARG 65 - HG3 GLU 64 far 5 98 5 - 4.6-8.4 QE MET 59 - HG3 GLU 64 far 0 73 0 - 7.0-8.9 Violated in 16 structures by 0.18 A. Peak 8504 from cnoeabs.peaks (1.62, 2.39, 29.77 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 66 + HB2 GLU 64 OK 99 99 100 100 2.7-5.5 3.9/8522=63, 8548=45...(16) HG2 ARG 66 + HB2 GLU 64 OK 94 100 95 99 2.8-6.5 3.9/8522=63, 8505/1.8=45...(16) HG LEU 62 - HB2 GLU 64 far 0 99 0 - 7.9-9.2 HB3 MET 76 - HB2 GLU 64 far 0 100 0 - 8.5-12.2 Violated in 1 structures by 0.00 A. Peak 8505 from cnoeabs.peaks (1.63, 1.86, 29.77 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.99: HG2 ARG 66 + HB3 GLU 64 OK 92 100 95 97 2.5-7.4 3.9/8997=47, 8504/1.8=29...(16) HG3 ARG 66 + HB3 GLU 64 OK 92 100 95 97 2.2-5.8 3.9/8997=47, 8504/1.8=30...(16) HG LEU 62 - HB3 GLU 64 far 0 100 0 - 6.5-8.0 HB3 MET 76 - HB3 GLU 64 far 0 100 0 - 7.8-11.1 Violated in 1 structures by 0.08 A. Peak 8506 from cnoeabs.peaks (8.21, 2.39, 29.77 ppm; 5.79 A): 1 out of 1 assignment used, quality = 0.99: H ARG 66 + HB2 GLU 64 OK 99 99 100 100 4.5-6.1 8508/6871=91...(9) Violated in 3 structures by 0.04 A. Peak 8507 from cnoeabs.peaks (8.21, 1.86, 29.77 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: H ARG 66 + HB3 GLU 64 OK 100 100 100 100 3.5-6.0 8508/6872=89...(13) Violated in 1 structures by 0.03 A. Peak 8511 from cnoeabs.peaks (7.34, 3.84, 56.67 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: H GLU 64 + HA ARG 65 OK 100 100 100 100 4.4-4.5 8498=95, 6875/6883=91...(9) Violated in 12 structures by 0.02 A. Peak 8512 from cnoeabs.peaks (7.34, 1.56, 27.30 ppm; 5.21 A): 4 out of 4 assignments used, quality = 1.00: H GLU 64 + HG2 ARG 65 OK 100 100 100 100 4.3-6.5 8498/3.9=73, 6875/4.9=73...(10) H GLU 64 + HG3 ARG 65 OK 100 100 100 100 4.5-6.4 8498/3.9=73, 6875/4.9=73...(10) HE ARG 36 + HG2 ARG 36 OK 74 74 100 100 2.2-3.6 3.8=100 HE ARG 36 + HG3 ARG 36 OK 74 74 100 100 2.3-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (7.37, 3.19, 42.96 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.99: * HE ARG 66 + HD2 ARG 66 OK 99 99 100 100 2.8-2.9 2.9=100 HE ARG 66 - HD3 ARG 65 far 5 94 5 - 5.3-9.4 H GLY 58 - HD2 ARG 66 far 0 94 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 8532 from cnoeabs.peaks (4.14, 3.84, 56.67 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 62 + HA ARG 65 OK 98 100 100 98 3.5-4.2 8530/6883=71...(8) HA TYR 60 - HA ARG 65 far 0 100 0 - 8.3-9.0 Violated in 3 structures by 0.01 A. Peak 8534 from cnoeabs.peaks (4.33, 1.56, 27.30 ppm; 5.28 A): 2 out of 4 assignments used, quality = 0.99: HA GLU 64 + HG2 ARG 65 OK 91 100 100 91 3.3-5.5 3.6/6886=45, 8535/3.0=41...(9) HA GLU 64 + HG3 ARG 65 OK 91 100 100 91 3.9-5.0 3.6/6887=45, 8535/3.0=41...(9) HA ASP 18 - HG2 ARG 36 far 0 80 0 - 6.8-11.8 HA ASP 18 - HG3 ARG 36 far 0 80 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (4.33, 3.19, 43.12 ppm; 4.97 A): 3 out of 5 assignments used, quality = 0.95: HA GLU 64 + HD3 ARG 65 OK 88 100 95 93 2.4-6.5 3.6/6889=64, 8534/3.0=31...(10) HA GLU 64 + HD2 ARG 66 OK 46 95 50 98 4.5-7.9 ~8522=45, ~8997=44...(14) HA VAL 69 + HD2 ARG 66 OK 26 95 60 46 4.8-7.7 8652/8656=35, 2856/3.7=7...(4) HA VAL 69 - HD3 ARG 31 far 0 96 0 - 9.2-14.6 HA VAL 69 - HD2 ARG 31 far 0 96 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 8537 from cnoeabs.peaks (0.89, 3.84, 56.67 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.70: QD2 LEU 62 + HA ARG 65 OK 70 78 100 90 4.4-5.6 3.9/8532=66...(6) QD1 LEU 62 - HA ARG 65 far 0 100 0 - 6.6-7.3 Violated in 19 structures by 0.42 A. Peak 8544 from cnoeabs.peaks (4.01, 1.79, 33.29 ppm; 4.52 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 61 + HB2 ARG 66 OK 100 100 100 100 2.2-4.9 2.1/8999=88, 8443=85...(18) HA ALA 79 - HB2 LYS 84 poor 18 45 40 - 4.1-10.1 HA ARG 63 - HB2 ARG 66 far 0 96 0 - 7.8-9.4 HA3 GLY 44 - HB2 LYS 84 far 0 58 0 - 8.6-18.2 HA THR 30 - HB2 ARG 66 far 0 87 0 - 8.8-10.7 HA PHE 74 - HB2 ARG 66 far 0 95 0 - 9.2-13.2 Violated in 3 structures by 0.04 A. Peak 8545 from cnoeabs.peaks (4.03, 1.87, 33.29 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 61 + HB3 ARG 66 OK 95 95 100 100 2.0-4.5 2.1/8998=90, 8443/1.8=78...(17) HA ALA 79 - HB3 LYS 84 poor 20 66 30 - 3.9-10.0 HA THR 30 - HB3 ARG 66 far 0 99 0 - 7.3-11.6 HA ARG 63 - HB3 ARG 66 far 0 100 0 - 7.4-9.9 HA3 GLY 44 - HB3 LYS 84 far 0 56 0 - 8.6-17.3 HA PHE 74 - HB3 ARG 66 far 0 100 0 - 9.7-11.8 Violated in 1 structures by 0.00 A. Peak 8547 from cnoeabs.peaks (4.01, 1.63, 30.46 ppm; 5.05 A): 2 out of 7 assignments used, quality = 1.00: HA ALA 61 + HG2 ARG 66 OK 99 99 100 100 2.0-5.7 8443/3.0=80, ~8998=60...(22) HA ALA 61 + HG3 ARG 66 OK 99 99 100 100 2.0-5.3 8443/3.0=80, ~8998=60...(22) HA ARG 63 - HG2 ARG 66 far 0 83 0 - 7.1-10.1 HA ARG 63 - HG3 ARG 66 far 0 83 0 - 7.2-9.5 HA THR 30 - HG3 ARG 66 far 0 68 0 - 9.1-12.3 HA THR 30 - HG2 ARG 66 far 0 68 0 - 9.4-12.6 HA PHE 74 - HG3 ARG 66 far 0 80 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 8548 from cnoeabs.peaks (2.38, 1.63, 30.46 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.99: HB2 GLU 64 + HG3 ARG 66 OK 93 93 100 100 2.7-5.5 8522/3.9=63, 8504=48...(16) HB2 GLU 64 + HG2 ARG 66 OK 88 93 95 100 2.8-6.5 8522/3.9=63, 1.8/8505=47...(16) HG3 GLU 72 - HG3 ARG 66 far 0 100 0 - 6.6-12.7 HG3 GLU 72 - HG2 ARG 66 far 0 100 0 - 7.2-13.0 Violated in 0 structures by 0.00 A. Peak 8549 from cnoeabs.peaks (2.52, 1.63, 30.46 ppm; 5.46 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 64 + HG2 ARG 66 OK 99 100 100 99 4.4-6.5 8521/3.9=67, 3.0/8505=45...(12) HG3 GLU 64 + HG3 ARG 66 OK 39 100 40 99 2.9-7.2 8521/3.9=67, 3.0/8505=45...(12) HG3 MET 76 - HG2 ARG 66 far 0 89 0 - 7.0-13.5 HG3 MET 76 - HG3 ARG 66 far 0 88 0 - 8.3-13.6 HG2 MET 27 - HG3 ARG 66 far 0 83 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 8550 from cnoeabs.peaks (1.40, 1.63, 30.46 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 61 + HG2 ARG 66 OK 99 99 100 100 2.7-5.3 8998/3.0=79, 8999/3.0=76...(21) QB ALA 61 + HG3 ARG 66 OK 99 99 100 100 2.4-5.1 8998/3.0=79, 8999/3.0=76...(21) Violated in 1 structures by 0.01 A. Peak 8551 from cnoeabs.peaks (1.25, 3.34, 42.96 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 70 + HD3 ARG 66 OK 97 97 100 99 2.6-5.2 8655=92, 8656/1.8=69...(7) QG2 THR 30 - HD3 ARG 66 far 3 60 5 - 5.1-9.3 Violated in 1 structures by 0.01 A. Peak 8552 from cnoeabs.peaks (1.25, 3.19, 42.96 ppm; 4.85 A): 2 out of 7 assignments used, quality = 0.98: QG2 THR 70 + HD2 ARG 66 OK 97 99 100 98 3.3-4.9 8551/1.8=77, 8656=67...(8) QG2 THR 30 + HD2 ARG 31 OK 22 45 65 73 4.9-7.3 4.3/6374=27, 8656/1.8=20...(9) QG2 THR 30 - HD3 ARG 31 poor 16 46 50 72 4.6-7.7 4.3/6375=27, 8656=19...(8) QG2 THR 70 - HD3 ARG 31 far 8 75 10 - 6.1-10.7 QG2 THR 30 - HD2 ARG 66 far 0 68 0 - 6.4-9.4 QG2 THR 70 - HD2 ARG 31 far 0 74 0 - 6.7-10.3 QG2 THR 70 - HD3 ARG 65 far 0 94 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8553 from cnoeabs.peaks (7.50, 1.79, 33.29 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: H HIS 68 + HB2 ARG 66 OK 99 99 100 100 4.2-5.4 8594=93, 6921/2219=74...(9) H GLN 83 + HB2 LYS 84 OK 46 59 95 81 4.1-6.2 7185/7212=63...(8) H PHE 74 - HB2 ARG 66 far 0 60 0 - 7.8-11.5 H LEU 41 - HB2 LYS 84 far 0 38 0 - 8.3-17.3 Violated in 2 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (7.38, 1.79, 33.29 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.1-4.6 5.0=100 H GLY 58 - HB2 ARG 66 far 0 83 0 - 8.3-12.0 H ALA 45 - HB2 LYS 84 far 0 41 0 - 8.3-16.7 Violated in 0 structures by 0.00 A. Peak 8555 from cnoeabs.peaks (7.36, 4.58, 55.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.66: HE ARG 66 + HA ARG 66 OK 66 68 100 96 4.1-5.0 8525/3.0=43, 6.2=41...(13) H GLU 64 - HA ARG 66 far 0 87 0 - 6.2-6.9 Violated in 10 structures by 0.14 A. Peak 8556 from cnoeabs.peaks (7.50, 1.87, 33.29 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: H HIS 68 + HB3 ARG 66 OK 100 100 100 100 3.3-5.3 6921/6912=84...(8) H GLN 83 + HB3 LYS 84 OK 30 66 60 76 3.6-6.5 7185/4.0=56, 8553/1.8=22...(5) H PHE 74 - HB3 ARG 66 far 0 78 0 - 8.4-10.1 H LEU 41 - HB3 LYS 84 far 0 56 0 - 9.0-17.8 Violated in 2 structures by 0.01 A. Peak 8557 from cnoeabs.peaks (7.49, 1.63, 30.46 ppm; 5.52 A): 2 out of 4 assignments used, quality = 1.00: H HIS 68 + HG2 ARG 66 OK 98 98 100 100 4.5-6.5 8594/3.0=89, 8581/3.9=80...(9) H HIS 68 + HG3 ARG 66 OK 98 98 100 100 4.7-6.6 8594/3.0=89, 8581/3.9=80...(9) H PHE 74 - HG3 ARG 66 far 0 93 0 - 8.4-12.0 H PHE 74 - HG2 ARG 66 far 0 93 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8558 from cnoeabs.peaks (7.38, 1.63, 30.46 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: HE ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.6 3.9=100 HE ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-3.6 3.9=100 H GLY 58 - HG3 ARG 66 far 0 83 0 - 8.9-12.4 H GLY 58 - HG2 ARG 66 far 0 83 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (7.38, 3.34, 42.96 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.7-2.8 2.9=100 H GLY 58 - HD3 ARG 66 far 0 83 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (8.23, 3.19, 42.96 ppm; 6.50 A): 4 out of 4 assignments used, quality = 0.99: H VAL 67 + HD2 ARG 66 OK 90 90 100 100 6.3-6.9 6912/3.7=90, 6911/3.7=87...(7) H ARG 66 + HD2 ARG 66 OK 60 60 100 100 4.9-6.3 5.9=100 H ARG 66 + HD3 ARG 65 OK 54 54 100 100 4.6-5.9 3.6/2146=94, 4.7/6889=81...(10) H VAL 67 + HD3 ARG 65 OK 30 83 80 45 5.7-8.3 6907/6905=43 Violated in 0 structures by 0.00 A. Peak 8562 from cnoeabs.peaks (1.40, 3.89, 62.97 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 61 + HA VAL 67 OK 95 98 100 97 2.4-4.1 9029/3.0=87, 8596/3.6=73 Violated in 0 structures by 0.00 A. Peak 8564 from cnoeabs.peaks (2.75, 0.59, 20.57 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASN 28 + QG1 VAL 67 OK 100 100 100 100 1.9-2.7 7589=100, 1.8/8574=81...(14) Violated in 0 structures by 0.00 A. Peak 8565 from cnoeabs.peaks (1.50, 1.89, 31.60 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 15 + HB3 PRO 11 OK 99 99 100 100 2.0-4.1 7276=95, 8703/1.8=75...(7) HG LEU 17 - HB3 PRO 11 far 0 98 0 - 8.8-12.7 Violated in 2 structures by 0.04 A. Peak 8566 from cnoeabs.peaks (1.12, 1.89, 31.60 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.45: HG3 ARG 16 + HB3 PRO 11 OK 27 93 35 82 4.0-9.6 6093/7290=45...(14) HG13 ILE 19 + HB3 PRO 11 OK 25 97 35 73 3.7-12.9 ~7404=56, 2.1/1038=9...(9) Violated in 10 structures by 1.32 A. Peak 8569 from cnoeabs.peaks (4.58, 1.90, 32.10 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + HB VAL 67 OK 100 100 100 100 4.5-4.8 6910/6918=94...(5) Violated in 19 structures by 0.08 A. Peak 8570 from cnoeabs.peaks (4.58, 0.59, 20.57 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + QG1 VAL 67 OK 100 100 100 100 5.5-5.7 6910/6919=93...(5) Violated in 20 structures by 0.48 A. Peak 8571 from cnoeabs.peaks (4.58, 0.80, 20.29 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + QG2 VAL 67 OK 100 100 100 100 3.8-4.4 6910/6920=90...(5) Violated in 5 structures by 0.02 A. Peak 8572 from cnoeabs.peaks (2.88, 0.80, 20.29 ppm; 6.01 A): 2 out of 3 assignments used, quality = 1.00: HB3 HIS 68 + QG2 VAL 67 OK 99 99 100 100 5.3-6.7 4.0/6927=92, 3.0/8579=70...(10) HB2 HIS 68 + QG2 VAL 67 OK 99 99 100 100 5.4-6.8 4.0/6927=92, 3.0/8579=70...(9) HB3 ASP 73 - QG2 VAL 67 far 0 97 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 8573 from cnoeabs.peaks (2.88, 0.59, 20.57 ppm; 6.03 A): 2 out of 3 assignments used, quality = 1.00: HB3 HIS 68 + QG1 VAL 67 OK 97 97 100 100 4.3-5.9 4.0/6926=89, 3.0/8577=89...(12) HB2 HIS 68 + QG1 VAL 67 OK 97 97 100 100 4.5-5.9 4.0/6926=89, 3.0/8577=89...(11) HB3 ASP 73 - QG1 VAL 67 far 0 93 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (3.02, 0.59, 20.57 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 28 + QG1 VAL 67 OK 100 100 100 100 2.0-3.3 7588=87, 1.8/7589=80...(15) HB2 TYR 60 - QG1 VAL 67 far 0 99 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 8577 from cnoeabs.peaks (5.07, 0.59, 20.57 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 68 + QG1 VAL 67 OK 100 100 100 100 3.2-4.0 3.0/6926=82, 8578/2.1=67...(16) Violated in 0 structures by 0.00 A. Peak 8578 from cnoeabs.peaks (5.08, 1.90, 32.10 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 68 + HB VAL 67 OK 100 100 100 100 4.1-4.5 3.0/6925=97, 8577/2.1=85...(14) Violated in 0 structures by 0.00 A. Peak 8579 from cnoeabs.peaks (5.07, 0.80, 20.29 ppm; 6.18 A): 1 out of 1 assignment used, quality = 0.97: HA HIS 68 + QG2 VAL 67 OK 97 97 100 100 5.4-5.4 3.0/6927=100...(12) Violated in 0 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (4.76, 2.89, 31.45 ppm; 4.83 A): 4 out of 4 assignments used, quality = 0.92: HA LEU 29 + HB3 HIS 68 OK 72 95 95 80 4.3-6.7 9001/4.6=57...(8) HA LEU 29 + HB2 HIS 68 OK 54 94 75 76 4.1-7.1 9001/4.6=57...(8) HB THR 70 + HB2 HIS 68 OK 23 100 35 66 6.0-7.5 2.1/8593=30, ~8593=23...(6) HB THR 70 + HB3 HIS 68 OK 22 100 35 64 5.8-8.1 2.1/8593=30, ~8593=23...(6) Violated in 3 structures by 0.03 A. Peak 8585 from cnoeabs.peaks (4.12, 2.89, 31.45 ppm; 4.88 A): 2 out of 8 assignments used, quality = 1.00: HB THR 30 + HB3 HIS 68 OK 98 100 100 98 3.1-5.8 7667=50, 7667/1.8=45...(12) HB THR 30 + HB2 HIS 68 OK 97 100 100 98 2.5-5.9 7667=50, 7667/1.8=46...(12) HA ARG 31 - HB2 HIS 68 far 5 100 5 - 6.2-10.5 HA ARG 31 - HB3 HIS 68 far 0 100 0 - 6.5-9.8 HA ASP 73 - HB2 HIS 68 far 0 100 0 - 8.5-11.1 HA LEU 62 - HB2 HIS 68 far 0 83 0 - 8.7-11.1 HA LEU 62 - HB3 HIS 68 far 0 83 0 - 9.1-11.2 HA ASP 73 - HB3 HIS 68 far 0 100 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (4.03, 2.89, 31.45 ppm; 4.74 A): 2 out of 9 assignments used, quality = 1.00: HA THR 30 + HB3 HIS 68 OK 98 100 100 98 2.3-5.7 7674/3.9=54, 3.0/7669=42...(14) HA THR 30 + HB2 HIS 68 OK 94 100 95 98 2.3-6.3 7674/3.9=54, 3.0/7667=36...(14) HA ALA 61 - HB2 HIS 68 far 0 81 0 - 7.0-9.6 HA ALA 61 - HB3 HIS 68 far 0 81 0 - 7.7-9.8 HA ILE 33 - HB2 HIS 68 far 0 100 0 - 8.0-11.1 HA ILE 33 - HB3 HIS 68 far 0 100 0 - 8.2-11.3 HA2 GLY 32 - HB2 HIS 68 far 0 97 0 - 8.9-12.6 HA2 GLY 32 - HB3 HIS 68 far 0 97 0 - 9.0-12.9 HB3 SER 24 - HB3 HIS 68 far 0 63 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (4.02, 6.81, 119.75 ppm; 6.50 A): 1 out of 4 assignments used, quality = 0.93: HA THR 30 + HD2 HIS 68 OK 93 93 100 100 2.1-6.6 7674=93, 3.0/7673=74...(7) HA ALA 61 - HD2 HIS 68 poor 13 99 40 33 6.3-11.7 8582/6.0=30 HA2 GLY 32 - HD2 HIS 68 far 0 100 0 - 8.1-14.0 HA ILE 33 - HD2 HIS 68 far 0 93 0 - 8.1-12.4 Violated in 1 structures by 0.01 A. Peak 8590 from cnoeabs.peaks (8.19, 2.89, 31.45 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.89: H THR 30 + HB3 HIS 68 OK 77 99 80 97 4.1-7.4 7669=55, 8633/4.6=49...(12) H THR 30 + HB2 HIS 68 OK 53 99 55 97 4.2-7.1 7669/1.8=51, 8633/4.6=49...(13) H ARG 66 - HB2 HIS 68 far 0 85 0 - 6.5-8.4 H ARG 66 - HB3 HIS 68 far 0 85 0 - 7.6-8.4 Violated in 8 structures by 0.20 A. Peak 8592 from cnoeabs.peaks (1.90, 2.89, 31.45 ppm; 5.24 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 67 + HB3 HIS 68 OK 100 100 100 100 4.0-5.9 6925/4.0=86, 8578/3.0=67...(10) HB VAL 67 + HB2 HIS 68 OK 100 100 100 100 4.5-5.9 6925/4.0=86, 8578/3.0=67...(9) HB ILE 33 - HB2 HIS 68 far 10 100 10 - 6.5-9.8 HB ILE 33 - HB3 HIS 68 far 0 100 0 - 7.0-9.9 HB2 GLN 71 - HB2 HIS 68 far 0 85 0 - 9.2-11.3 HB2 GLN 71 - HB3 HIS 68 far 0 85 0 - 9.4-11.8 HB3 GLU 72 - HB2 HIS 68 far 0 76 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 8593 from cnoeabs.peaks (1.27, 2.89, 31.45 ppm; 3.77 A): 4 out of 4 assignments used, quality = 0.97: QG2 THR 70 + HB2 HIS 68 OK 70 94 100 75 3.0-4.5 7666=25, 7666/1.8=17...(13) QG2 THR 70 + HB3 HIS 68 OK 70 95 100 74 3.1-5.2 7666=21, 7666/1.8=20...(12) QG2 THR 30 + HB3 HIS 68 OK 40 99 45 89 2.3-6.9 2.1/7667=28, 4.0/7669=22...(14) QG2 THR 30 + HB2 HIS 68 OK 39 99 45 88 2.8-6.8 2.1/7667=28, ~7667=20...(15) Violated in 0 structures by 0.00 A. Peak 8598 from cnoeabs.peaks (3.01, 5.08, 54.93 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.93: HB2 ASN 28 + HA HIS 68 OK 93 93 100 100 2.0-4.4 7597=93, 1.8/7598=73...(15) HB2 TYR 60 - HA HIS 68 far 0 100 0 - 10.0-13.3 Violated in 3 structures by 0.04 A. Peak 8599 from cnoeabs.peaks (1.91, 5.08, 54.93 ppm; 4.27 A): 2 out of 3 assignments used, quality = 0.97: HB VAL 67 + HA HIS 68 OK 92 92 100 100 4.1-4.5 6925/3.0=74, 2.1/8577=58...(14) HB VAL 69 + HA HIS 68 OK 64 65 100 98 4.6-4.9 2.1/8631=71, 4.0/6936=70...(10) HB ILE 33 - HA HIS 68 far 0 95 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 8600 from cnoeabs.peaks (1.87, 5.08, 54.93 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.74: HB3 ARG 66 + HA HIS 68 OK 74 100 80 93 5.4-7.3 8556/3.0=51, ~8594=48...(6) HG LEU 29 - HA HIS 68 lone 6 83 45 15 5.7-7.2 891/8631=14 HB2 LEU 29 - HA HIS 68 lone 5 87 45 14 5.6-7.0 ~8584=13 HB3 GLU 64 - HA HIS 68 far 0 97 0 - 9.7-11.6 Violated in 20 structures by 1.37 A. Peak 8602 from cnoeabs.peaks (0.97, 5.08, 54.93 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 69 + HA HIS 68 OK 98 99 100 100 3.5-4.0 8631=79, 2322/6936=71...(15) QG1 VAL 69 + HA HIS 68 OK 70 96 75 97 5.4-5.6 2.1/8631=64, 4.0/6936=63...(13) Violated in 0 structures by 0.00 A. Peak 8603 from cnoeabs.peaks (0.97, 2.89, 31.45 ppm; 5.30 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 69 + HB3 HIS 68 OK 100 100 100 100 5.1-5.9 8631/3.0=84, 2322/4.6=74...(19) QG2 VAL 69 + HB2 HIS 68 OK 100 100 100 100 5.1-5.6 8631/3.0=84, 2322/4.6=74...(18) QG1 VAL 69 + HB2 HIS 68 OK 90 90 100 100 6.1-6.7 ~8631=58, ~8632=51...(21) QG1 VAL 69 + HB3 HIS 68 OK 49 90 55 100 6.1-7.2 ~8631=58, ~8632=51...(21) QD1 LEU 29 - HB2 HIS 68 far 0 65 0 - 6.8-9.6 QD1 LEU 29 - HB3 HIS 68 far 0 65 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (1.27, 6.81, 119.75 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.96: QG2 THR 30 + HD2 HIS 68 OK 79 97 85 95 4.2-8.0 3.2/7674=67, 7671=55...(6) QG2 THR 70 + HD2 HIS 68 OK 79 98 100 80 1.9-6.3 7671=42, 8593/3.9=24...(6) Violated in 3 structures by 0.10 A. Peak 8606 from cnoeabs.peaks (1.25, 4.33, 61.49 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.98: QG2 THR 70 + HA VAL 69 OK 97 100 100 98 3.6-3.9 8652=77, 4.0/6948=66...(12) QG2 THR 30 + HA VAL 69 OK 36 73 65 75 4.1-6.1 2344/6948=30...(9) QG2 VAL 78 - HA VAL 69 far 0 76 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 8607 from cnoeabs.peaks (1.38, 4.33, 61.49 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 61 + HA VAL 69 OK 94 95 100 99 2.8-3.4 8432=83, 8609/3.2=53...(17) Violated in 0 structures by 0.00 A. Peak 8608 from cnoeabs.peaks (2.10, 0.97, 21.93 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: QE MET 27 + QG2 VAL 69 OK 99 100 100 99 1.9-2.8 8615/2.1=60, 7581=57...(23) HB2 MET 27 + QG2 VAL 69 OK 43 63 100 69 3.9-4.5 4.2/7584=27, 4.3/7581=21...(9) HB ILE 38 - QG2 VAL 69 far 0 99 0 - 9.1-10.3 HB3 GLU 75 - QG2 VAL 69 far 0 93 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8609 from cnoeabs.peaks (1.39, 0.97, 21.93 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 61 + QG2 VAL 69 OK 99 100 100 99 2.4-3.2 8442=52, 8607/3.2=37...(23) HG3 LYS 26 - QG2 VAL 69 far 0 92 0 - 6.6-9.7 HG LEU 35 - QG2 VAL 69 far 0 63 0 - 7.6-9.1 HB3 LEU 20 - QG2 VAL 69 far 0 83 0 - 7.6-11.0 HG2 LYS 26 - QG2 VAL 69 far 0 92 0 - 7.8-10.1 Violated in 4 structures by 0.01 A. Peak 8613 from cnoeabs.peaks (1.39, 0.95, 22.71 ppm; 3.63 A): 2 out of 9 assignments used, quality = 1.00: QB ALA 61 + QG1 VAL 69 OK 100 100 100 100 3.0-3.8 8609/2.1=80, 8432/3.2=48...(22) HG2 LYS 80 + QG2 VAL 81 OK 53 56 100 95 2.7-4.7 3.0/8877=41, 7400/3.2=34...(16) HG LEU 35 - QG1 VAL 69 far 0 73 0 - 6.0-7.6 QB ALA 48 - QG2 VAL 81 far 0 46 0 - 6.4-7.8 HB3 LEU 20 - QG1 VAL 69 far 0 73 0 - 6.6-9.4 HG3 LYS 26 - QG1 VAL 69 far 0 97 0 - 8.3-11.3 QB ALA 61 - QG2 VAL 81 far 0 56 0 - 8.4-9.7 HB3 LEU 20 - QG2 VAL 81 far 0 34 0 - 8.5-10.4 HG2 LYS 26 - QG1 VAL 69 far 0 97 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.43, 0.95, 22.71 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 57 + QG1 VAL 69 OK 98 100 100 98 1.8-2.7 8340=52, 7582/8615=46...(22) QB ALA 57 - QG2 VAL 81 far 0 55 0 - 4.9-5.9 Violated in 0 structures by 0.00 A. Peak 8615 from cnoeabs.peaks (2.09, 0.95, 22.71 ppm; 3.34 A): 1 out of 9 assignments used, quality = 0.98: QE MET 27 + QG1 VAL 69 OK 98 100 100 98 2.4-3.4 7582/8614=54...(19) HB2 MET 82 - QG2 VAL 81 far 0 56 0 - 5.7-6.8 HB3 GLU 75 - QG1 VAL 69 far 0 78 0 - 7.0-8.2 HB ILE 38 - QG1 VAL 69 far 0 90 0 - 7.0-8.1 HB2 LEU 41 - QG2 VAL 81 far 0 38 0 - 7.0-8.6 QE MET 27 - QG2 VAL 81 far 0 55 0 - 7.3-8.1 HB ILE 38 - QG2 VAL 81 far 0 45 0 - 8.2-9.7 HB3 GLU 75 - QG2 VAL 81 far 0 37 0 - 8.6-9.6 HB2 LEU 41 - QG1 VAL 69 far 0 81 0 - 9.8-10.6 Violated in 4 structures by 0.00 A. Peak 8616 from cnoeabs.peaks (0.43, 0.97, 21.93 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 57 + QG2 VAL 69 OK 99 99 100 100 2.8-3.8 8614/2.1=99...(24) Violated in 0 structures by 0.00 A. Peak 8617 from cnoeabs.peaks (3.84, 0.97, 21.93 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 58 + QG2 VAL 69 OK 100 100 100 100 2.6-4.2 1.8/8618=82, 8366=51...(13) HA THR 55 - QG2 VAL 69 far 0 81 0 - 5.7-7.2 HA GLN 71 - QG2 VAL 69 far 0 97 0 - 6.9-7.6 HA ARG 65 - QG2 VAL 69 far 0 100 0 - 7.5-8.8 Violated in 2 structures by 0.02 A. Peak 8618 from cnoeabs.peaks (3.70, 0.97, 21.93 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 58 + QG2 VAL 69 OK 99 100 100 99 2.2-4.2 1.8/8617=66, 8364=51...(10) HA GLU 75 - QG2 VAL 69 far 0 57 0 - 9.3-9.8 Violated in 6 structures by 0.05 A. Peak 8619 from cnoeabs.peaks (2.88, 0.97, 21.93 ppm; 5.56 A): 4 out of 4 assignments used, quality = 1.00: HB3 HIS 68 + QG2 VAL 69 OK 99 99 100 100 5.1-5.9 3.0/8631=88, 4.6/2322=79...(20) HB2 HIS 68 + QG2 VAL 69 OK 99 99 100 100 5.1-5.6 3.0/8631=88, 4.6/2322=79...(20) HB3 ASP 73 + QG2 VAL 69 OK 97 97 100 100 3.8-4.8 8742/4.3=72, 8724/3.2=72...(20) HB2 CYS 54 + QG2 VAL 69 OK 37 65 75 76 5.1-7.8 8270/8608=35...(6) Violated in 0 structures by 0.00 A. Peak 8620 from cnoeabs.peaks (2.54, 0.97, 21.93 ppm; 5.61 A): 2 out of 6 assignments used, quality = 1.00: HG3 MET 27 + QG2 VAL 69 OK 100 100 100 100 3.4-5.2 ~8615=70, 3.3/8608=68...(13) HG2 MET 27 + QG2 VAL 69 OK 100 100 100 100 3.1-4.8 ~8615=70, 3.3/8608=68...(13) HG2 MET 59 - QG2 VAL 69 poor 8 98 30 26 6.6-9.3 7569/8363=14...(3) HG3 GLU 64 - QG2 VAL 69 far 0 81 0 - 7.9-9.9 HG3 MET 76 - QG2 VAL 69 far 0 99 0 - 8.1-10.4 HG3 GLU 75 - QG2 VAL 69 far 0 63 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 8621 from cnoeabs.peaks (3.84, 0.95, 22.71 ppm; 4.87 A): 2 out of 8 assignments used, quality = 1.00: HA3 GLY 58 + QG1 VAL 69 OK 100 100 100 100 3.1-5.1 8617/2.1=93, ~8618=74...(13) HA GLN 71 + QG1 VAL 69 OK 83 97 100 85 4.5-5.0 7017/8640=47...(7) HA THR 55 - QG1 VAL 69 poor 13 81 30 52 6.0-7.5 8297/8615=44...(3) HB2 SER 86 - QG2 VAL 81 far 2 44 5 - 5.4-14.7 HB3 SER 86 - QG2 VAL 81 far 0 45 0 - 6.4-15.3 HA THR 55 - QG2 VAL 81 far 0 38 0 - 6.5-7.6 HA3 GLY 58 - QG2 VAL 81 far 0 56 0 - 8.3-9.7 HA ARG 65 - QG1 VAL 69 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 8622 from cnoeabs.peaks (3.13, 0.95, 22.71 ppm; 3.56 A): 2 out of 7 assignments used, quality = 0.99: HB2 ASP 73 + QG1 VAL 69 OK 96 97 100 99 2.4-3.6 1.8/8623=48...(25) HB3 PHE 74 + QG1 VAL 69 OK 86 99 95 92 4.3-5.2 4.4/8641=37, 8728=35...(12) HB3 TYR 60 - QG1 VAL 69 far 0 71 0 - 6.4-7.9 HB3 HIS 3 - QG2 VAL 81 far 0 37 0 - 6.5-29.8 HB3 TYR 60 - QG2 VAL 81 far 0 33 0 - 6.7-9.9 HB3 PHE 74 - QG2 VAL 81 far 0 53 0 - 7.2-8.7 HB2 ASP 73 - QG2 VAL 81 far 0 51 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 8623 from cnoeabs.peaks (2.89, 0.95, 22.71 ppm; 3.75 A): 2 out of 11 assignments used, quality = 1.00: HB3 ASP 73 + QG1 VAL 69 OK 100 100 100 100 1.9-2.5 8733/8614=52, 8729=51...(20) HE2 LYS 80 + QG2 VAL 81 OK 24 47 85 60 3.6-7.5 5.2/8877=26, 3.8/8613=17...(8) HE3 LYS 80 - QG2 VAL 81 poor 15 31 80 59 3.6-6.5 5.2/8877=26, 3.8/8613=17...(8) HB2 CYS 54 - QG1 VAL 69 far 13 85 15 - 4.8-7.0 HG3 MET 42 - QG2 VAL 81 far 0 30 0 - 5.6-8.1 HB3 HIS 68 - QG1 VAL 69 far 0 100 0 - 6.1-7.2 HB2 HIS 68 - QG1 VAL 69 far 0 100 0 - 6.1-6.7 HB2 CYS 54 - QG2 VAL 81 far 0 41 0 - 6.8-8.3 HB3 ASP 73 - QG2 VAL 81 far 0 56 0 - 9.1-10.3 HE3 LYS 37 - QG1 VAL 69 far 0 96 0 - 9.2-12.0 HE2 LYS 80 - QG1 VAL 69 far 0 93 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 8624 from cnoeabs.peaks (2.89, 4.33, 61.49 ppm; 5.11 A): 3 out of 4 assignments used, quality = 1.00: HB3 ASP 73 + HA VAL 69 OK 100 100 100 100 2.6-3.8 8724=96, 1.8/8625=88...(11) HB2 HIS 68 + HA VAL 69 OK 100 100 100 100 5.0-5.4 ~6936=55, ~2295=53...(22) HB3 HIS 68 + HA VAL 69 OK 100 100 100 100 4.9-6.2 ~6936=55, ~2295=53...(22) HB2 CYS 54 - HA VAL 69 far 0 90 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 8625 from cnoeabs.peaks (3.15, 4.33, 61.49 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 73 + HA VAL 69 OK 98 98 100 100 2.9-4.5 8654/6948=83...(14) HB3 PHE 74 - HA VAL 69 far 0 97 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 8631 from cnoeabs.peaks (5.08, 0.97, 21.93 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 68 + QG2 VAL 69 OK 100 100 100 100 3.5-4.0 6936/2322=80, 8602=58...(16) Violated in 0 structures by 0.00 A. Peak 8632 from cnoeabs.peaks (5.07, 1.94, 32.83 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 68 + HB VAL 69 OK 100 100 100 100 4.6-4.9 6936/6942=97...(11) Violated in 0 structures by 0.00 A. Peak 8637 from cnoeabs.peaks (7.35, 0.97, 21.93 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.96: H GLY 58 + QG2 VAL 69 OK 96 96 100 100 3.7-4.6 3.0/8618=94, 8363=91...(15) H GLU 64 - QG2 VAL 69 far 0 96 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 8638 from cnoeabs.peaks (7.24, 0.97, 21.93 ppm; 4.60 A): 3 out of 4 assignments used, quality = 1.00: QE PHE 74 + QG2 VAL 69 OK 100 100 100 100 2.8-5.2 8641/2.1=94...(14) H ALA 61 + QG2 VAL 69 OK 60 60 100 100 4.5-5.2 2.9/8609=90, ~8607=38...(19) HD22 ASN 28 + QG2 VAL 69 OK 58 83 75 94 2.2-7.0 3.5/7590=42, 3.5/7587=41...(9) H ILE 33 - QG2 VAL 69 far 0 71 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 8639 from cnoeabs.peaks (7.16, 0.97, 21.93 ppm; 5.20 A): 3 out of 5 assignments used, quality = 1.00: HZ PHE 74 + QG2 VAL 69 OK 97 98 100 99 4.2-6.2 ~8641=77, 8764/2.1=68...(16) QD PHE 74 + QG2 VAL 69 OK 97 97 100 100 3.8-5.3 ~8641=77, 2.2/8638=40...(19) QD TYR 60 + QG2 VAL 69 OK 80 95 100 85 5.1-6.0 6814/8446=45...(9) H ARG 25 - QG2 VAL 69 far 0 100 0 - 7.3-8.3 HD2 HIS 23 - QG2 VAL 69 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (7.46, 0.95, 22.71 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.92: H PHE 74 + QG1 VAL 69 OK 92 92 100 100 2.8-3.5 8354/8614=67, 8746=58...(13) H PHE 74 - QG2 VAL 81 far 0 46 0 - 8.5-9.4 H LEU 41 - QG2 VAL 81 far 0 38 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (7.24, 0.95, 22.71 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.93: QE PHE 74 + QG1 VAL 69 OK 93 100 100 93 2.0-3.5 7564/8615=47...(12) HD22 ASN 28 - QG1 VAL 69 far 5 90 5 - 4.9-9.4 QE PHE 74 - QG2 VAL 81 far 0 56 0 - 6.1-7.7 H ILE 33 - QG1 VAL 69 far 0 81 0 - 7.3-8.2 HE ARG 63 - QG1 VAL 69 far 0 60 0 - 8.6-11.3 HE ARG 16 - QG2 VAL 81 far 0 48 0 - 8.6-12.9 HE ARG 63 - QG2 VAL 81 far 0 27 0 - 8.8-12.1 Violated in 1 structures by 0.00 A. Peak 8642 from cnoeabs.peaks (7.15, 0.95, 22.71 ppm; 3.55 A): 3 out of 9 assignments used, quality = 1.00: QD PHE 74 + QG1 VAL 69 OK 97 100 100 97 1.9-3.0 2.2/8641=68, 2.4/8622=29...(19) HZ PHE 74 + QG1 VAL 69 OK 93 100 100 93 3.7-4.9 2.2/8641=68...(13) QD TYR 60 + QG1 VAL 69 OK 52 83 95 66 4.0-5.5 6814/8446=20...(12) QD PHE 74 - QG2 VAL 81 far 0 55 0 - 6.1-7.4 QD TYR 60 - QG2 VAL 81 far 0 40 0 - 6.9-7.2 H ARG 25 - QG1 VAL 69 far 0 99 0 - 7.6-9.3 HZ PHE 74 - QG2 VAL 81 far 0 56 0 - 8.0-9.2 HD2 HIS 23 - QG2 VAL 81 far 0 54 0 - 8.2-9.7 HD2 HIS 23 - QG1 VAL 69 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8643 from cnoeabs.peaks (7.83, 0.95, 22.71 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: H ASP 73 + QG1 VAL 69 OK 100 100 100 100 3.9-4.3 8739/2333=79...(11) H GLU 49 - QG2 VAL 81 far 8 56 15 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 8644 from cnoeabs.peaks (8.94, 0.97, 21.93 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: H ASN 28 + QG2 VAL 69 OK 100 100 100 100 2.6-3.5 7584=96, 6319/8608=63...(14) Violated in 0 structures by 0.00 A. Peak 8647 from cnoeabs.peaks (8.52, 1.26, 21.66 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.98: H GLU 72 + QG2 THR 70 OK 95 97 100 97 4.3-4.7 6968/4.0=61, 9014/2.1=54...(9) H GLU 72 + QG2 THR 30 OK 69 80 100 87 4.8-5.7 8714=45, 6968/6960=31...(10) Violated in 0 structures by 0.00 A. Peak 8648 from cnoeabs.peaks (7.83, 1.26, 21.66 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: H ASP 73 + QG2 THR 70 OK 98 100 100 98 4.2-4.6 8739/4.0=64, 8947=63...(9) H ASP 73 + QG2 THR 30 OK 70 85 100 83 5.4-6.3 8947=34, 7005/8714=31...(8) Violated in 0 structures by 0.00 A. Peak 8649 from cnoeabs.peaks (7.38, 1.26, 21.66 ppm; 5.34 A): 1 out of 4 assignments used, quality = 1.00: HE ARG 66 + QG2 THR 70 OK 100 100 100 100 3.4-6.7 8528=91, 2.9/8655=74...(7) HE ARG 66 - QG2 THR 30 far 4 84 5 - 6.3-10.4 H GLY 58 - QG2 THR 70 far 0 89 0 - 8.5-10.0 H GLY 58 - QG2 THR 30 far 0 70 0 - 9.4-11.1 Violated in 7 structures by 0.24 A. Peak 8651 from cnoeabs.peaks (4.97, 1.26, 21.66 ppm; 3.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 8652 from cnoeabs.peaks (4.33, 1.26, 21.66 ppm; 3.79 A): 2 out of 7 assignments used, quality = 0.94: HA VAL 69 + QG2 THR 70 OK 92 100 100 92 3.6-3.9 6948/4.0=54, 8606=53...(11) HA VAL 69 + QG2 THR 30 OK 27 85 45 70 4.1-6.1 6948/2344=25...(9) HB2 SER 24 - QG2 THR 30 far 0 64 0 - 7.1-8.1 HA GLU 64 - QG2 THR 70 far 0 99 0 - 8.2-10.6 HB2 SER 24 - QG2 THR 70 far 0 83 0 - 8.7-10.0 HA MET 27 - QG2 THR 30 far 0 81 0 - 9.2-10.5 HA MET 27 - QG2 THR 70 far 0 98 0 - 9.9-10.8 Violated in 2 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (3.33, 1.26, 21.66 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 66 + QG2 THR 70 OK 100 100 100 100 2.6-5.2 8551=97, 1.8/8656=73...(7) HD3 ARG 66 - QG2 THR 30 far 4 84 5 - 5.1-9.3 Violated in 1 structures by 0.01 A. Peak 8656 from cnoeabs.peaks (3.17, 1.26, 21.66 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.84: HD2 ARG 66 + QG2 THR 70 OK 80 85 100 94 3.3-4.9 1.8/8551=61, 2.9/8649=48...(8) HD3 ARG 31 + QG2 THR 30 OK 23 73 45 70 4.6-7.7 6.0/6368=25, 3.5/7662=14...(10) HD2 ARG 31 - QG2 THR 30 poor 17 58 30 - 4.9-7.3 HD3 ARG 31 - QG2 THR 70 far 0 92 0 - 6.1-10.7 HD2 ARG 66 - QG2 THR 30 far 0 66 0 - 6.4-9.4 HD2 ARG 31 - QG2 THR 70 far 0 76 0 - 6.7-10.3 HD3 ARG 65 - QG2 THR 70 far 0 87 0 - 9.6-11.5 Violated in 4 structures by 0.02 A. Peak 8660 from cnoeabs.peaks (0.95, 1.26, 21.66 ppm; 4.26 A): 3 out of 4 assignments used, quality = 0.99: QG1 VAL 69 + QG2 THR 70 OK 93 99 100 93 4.2-4.6 2333/4.0=59, 3.2/8652=52...(10) QG1 VAL 69 + QG2 THR 30 OK 58 83 100 70 4.4-5.4 2333/2344=26...(11) QG2 VAL 69 + QG2 THR 70 OK 57 68 100 84 4.9-5.2 3.2/8652=52, 4.3/6954=36...(8) QG2 VAL 69 - QG2 THR 30 poor 12 51 45 52 4.7-6.3 4.3/2344=22, 4.0/8629=21...(6) Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (1.61, 1.26, 21.66 ppm; 4.51 A): 4 out of 17 assignments used, quality = 0.97: HB3 LEU 29 + QG2 THR 30 OK 72 74 100 97 3.2-4.3 3.1/7644=72, 6356/4.0=59...(11) HG3 ARG 66 + QG2 THR 70 OK 62 81 85 90 3.6-6.7 3.0/8551=54, 3.0/8656=51...(5) HG2 ARG 66 + QG2 THR 70 OK 57 85 75 90 4.8-6.5 3.0/8551=54, 3.0/8656=51...(5) HG3 ARG 31 + QG2 THR 30 OK 39 77 60 85 3.3-7.0 6373/4.3=53, 2.9/7662=17...(10) HB3 LEU 29 - QG2 THR 70 poor 16 93 35 48 5.4-7.5 6356/6362=20...(6) HG3 ARG 31 - QG2 THR 70 far 5 96 5 - 5.5-9.9 HG3 ARG 66 - QG2 THR 30 far 0 62 0 - 6.8-10.2 HG12 ILE 38 - QG2 THR 30 far 0 78 0 - 7.0-8.6 HG2 ARG 66 - QG2 THR 30 far 0 66 0 - 7.4-10.6 HB3 LEU 35 - QG2 THR 30 far 0 51 0 - 7.9-10.2 HD2 LYS 37 - QG2 THR 30 far 0 64 0 - 8.3-12.7 HG LEU 62 - QG2 THR 70 far 0 76 0 - 8.6-11.7 HG3 LYS 21 - QG2 THR 30 far 0 71 0 - 8.7-11.0 HB3 MET 76 - QG2 THR 70 far 0 83 0 - 8.9-9.9 HG12 ILE 38 - QG2 THR 70 far 0 97 0 - 8.9-9.9 HD2 LYS 37 - QG2 THR 70 far 0 83 0 - 9.6-13.2 HD3 LYS 37 - QG2 THR 30 far 0 84 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (7.15, 3.83, 59.40 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 74 + HA GLN 71 OK 99 100 100 100 3.8-4.6 2.4/2360=69, 2.4/2359=56...(16) HZ PHE 74 - HA GLN 71 far 0 100 0 - 7.6-8.8 QD TYR 60 - HA GLN 71 far 0 83 0 - 8.4-9.8 Violated in 8 structures by 0.09 A. Peak 8664 from cnoeabs.peaks (7.83, 3.83, 59.40 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.99: H ASP 73 + HA GLN 71 OK 99 99 100 100 3.9-4.1 7005/3.6=92...(12) Violated in 0 structures by 0.00 A. Peak 8672 from cnoeabs.peaks (4.02, 1.88, 27.83 ppm; 5.25 A): 1 out of 4 assignments used, quality = 0.95: HA ILE 33 + HB2 GLN 71 OK 95 95 100 100 3.3-4.6 7721/1.8=92, 7720/3.0=63...(15) HA2 GLY 32 - HB2 GLN 71 poor 13 100 30 42 5.3-9.0 4.9/998=24, 8674/1.8=17...(4) HA PHE 74 - HB2 GLN 71 far 0 99 0 - 7.9-8.7 HA THR 30 - HB2 GLN 71 far 0 95 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 8673 from cnoeabs.peaks (4.02, 3.83, 59.40 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.99: HA PHE 74 + HA GLN 71 OK 92 97 95 100 5.2-6.1 3.0/2360=73, 3.0/7017=69...(10) HA ILE 33 + HA GLN 71 OK 90 90 100 100 3.4-4.7 1002/8682=66...(14) HA2 GLY 32 - HA GLN 71 far 0 99 0 - 7.2-9.4 HA THR 30 - HA GLN 71 far 0 90 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 8674 from cnoeabs.peaks (4.03, 2.35, 27.83 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 33 + HB3 GLN 71 OK 100 100 100 100 2.1-3.5 7721=99, 1002/7729=67...(14) HA2 GLY 32 + HB3 GLN 71 OK 25 100 40 63 5.4-8.1 4.9/7721=57, 8672/1.8=9 HA PHE 74 - HB3 GLN 71 far 0 100 0 - 7.5-8.3 HA THR 30 - HB3 GLN 71 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 8675 from cnoeabs.peaks (4.03, 2.23, 31.52 ppm; 4.75 A): 3 out of 8 assignments used, quality = 1.00: HA ILE 33 + HG2 GLN 71 OK 93 100 95 98 4.7-6.3 7721/3.0=74, 7720/1.8=65...(9) HD3 PRO 11 + HB2 PRO 11 OK 90 90 100 100 3.0-4.0 3.0=100 HA ALA 79 + HB VAL 78 OK 88 88 100 100 4.0-4.4 3.0/7107=90, 8851/2.1=85...(13) HA PHE 74 - HB VAL 78 far 13 87 15 - 6.1-7.0 HA PHE 74 - HG2 GLN 71 far 0 100 0 - 6.5-8.4 HA ALA 48 - HB2 PRO 11 far 0 87 0 - 6.9-17.0 HA3 GLY 44 - HB2 PRO 11 far 0 65 0 - 7.1-16.4 HA2 GLY 32 - HG2 GLN 71 far 0 98 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 8680 from cnoeabs.peaks (1.49, 3.83, 59.40 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.93: HG13 ILE 33 + HA GLN 71 OK 93 93 100 100 2.4-4.8 2.1/8682=96, 1.8/8681=86...(25) QB ALA 79 - HA GLN 71 far 0 73 0 - 9.1-10.9 Violated in 1 structures by 0.00 A. Peak 8681 from cnoeabs.peaks (1.10, 3.83, 59.40 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.97: HG12 ILE 33 + HA GLN 71 OK 97 97 100 100 2.0-4.3 2.1/8682=92, 1.8/8680=71...(24) QG1 VAL 53 - HA GLN 71 far 0 97 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 8682 from cnoeabs.peaks (0.90, 3.83, 59.40 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 33 + HA GLN 71 OK 100 100 100 100 1.9-3.1 7728=84, 8677/3.0=53...(26) QD1 LEU 41 - HA GLN 71 far 0 99 0 - 5.7-6.9 QG1 VAL 78 - HA GLN 71 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 8683 from cnoeabs.peaks (1.10, 1.88, 27.83 ppm; 5.54 A): 1 out of 2 assignments used, quality = 0.99: HG12 ILE 33 + HB2 GLN 71 OK 99 99 100 100 3.6-5.9 2.1/8699=87, 8681/3.0=86...(23) QG1 VAL 53 - HB2 GLN 71 far 0 95 0 - 8.8-10.3 Violated in 4 structures by 0.07 A. Peak 8684 from cnoeabs.peaks (1.10, 2.35, 27.83 ppm; 5.88 A): 1 out of 2 assignments used, quality = 0.99: HG12 ILE 33 + HB3 GLN 71 OK 99 99 100 100 2.2-4.9 2.1/7729=95, 1.8/7727=93...(22) QG1 VAL 53 - HB3 GLN 71 far 0 95 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 8685 from cnoeabs.peaks (0.90, 2.35, 27.83 ppm; 5.74 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 33 + HB3 GLN 71 OK 99 99 100 100 2.6-4.2 8682/3.0=98...(23) QD1 LEU 41 + HB3 GLN 71 OK 45 100 90 50 6.5-7.7 7984/3.0=32, 8708/4.6=25 QG1 VAL 78 - HB3 GLN 71 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 8686 from cnoeabs.peaks (1.48, 2.23, 31.52 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.89: QB ALA 79 + HB VAL 78 OK 78 80 100 97 3.7-4.1 2.9/7107=62...(13) QB ALA 15 + HB2 PRO 11 OK 51 56 100 91 1.9-3.7 7274=53, 7276/1.8=48...(6) HB3 ARG 16 - HB2 PRO 11 poor 17 53 50 66 3.2-10.3 ~8566=14, 4.1/6090=12...(16) HG13 ILE 33 - HG2 GLN 71 far 0 68 0 - 5.4-8.1 QB ALA 45 - HB VAL 78 far 0 71 0 - 6.2-7.8 QB ALA 45 - HB2 PRO 11 far 0 73 0 - 7.0-14.0 QB ALA 79 - HG2 GLN 71 far 0 96 0 - 8.3-10.5 HG LEU 17 - HB2 PRO 11 far 0 84 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 8695 from cnoeabs.peaks (3.93, 2.47, 31.52 ppm; 5.82 A): 3 out of 7 assignments used, quality = 1.00: HA GLU 72 + HG3 GLN 71 OK 99 99 100 100 3.5-4.9 3.0/6992=89, ~2387=70...(14) HA CYS 54 + HB VAL 53 OK 69 69 100 100 4.1-4.4 3.0/1781=82, 8264/2.1=77...(15) HA GLU 49 + HB VAL 53 OK 68 71 100 95 5.9-7.1 8123/2.1=76...(9) HA LYS 37 - HG3 GLN 71 far 5 100 5 - 7.3-8.9 HA LEU 17 - HB VAL 53 far 0 81 0 - 7.6-9.0 HA ARG 16 - HB VAL 53 far 0 94 0 - 8.7-10.3 HA CYS 54 - HG3 GLN 71 far 0 78 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 8697 from cnoeabs.peaks (0.68, 3.83, 59.40 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 33 + HA GLN 71 OK 100 100 100 100 4.0-4.7 7715=96, 3.3/8682=80...(30) Violated in 1 structures by 0.00 A. Peak 8698 from cnoeabs.peaks (0.59, 3.83, 59.40 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 38 + HA GLN 71 OK 95 95 100 100 2.5-4.0 7906=86, 7904/2360=60...(14) QD1 LEU 35 - HA GLN 71 far 10 98 10 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 8699 from cnoeabs.peaks (0.89, 1.88, 27.83 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.85: QD1 ILE 33 + HB2 GLN 71 OK 85 85 100 100 3.7-5.1 8677/6962=78...(25) QD1 LEU 41 - HB2 GLN 71 far 0 99 0 - 6.8-7.8 QD2 LEU 41 - HB2 GLN 71 far 0 85 0 - 8.4-10.0 Violated in 1 structures by 0.00 A. Peak 8701 from cnoeabs.peaks (0.57, 2.47, 31.52 ppm; 4.97 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 38 + HG3 GLN 71 OK 100 100 100 100 2.2-4.5 8709/3.5=79, 8705/3.5=78...(19) QD1 LEU 35 - HB VAL 53 far 3 64 5 - 6.0-8.9 QD1 ILE 38 - HB VAL 53 far 0 94 0 - 6.6-7.7 QD1 LEU 35 - HG3 GLN 71 far 0 73 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 8702 from cnoeabs.peaks (0.58, 2.23, 31.52 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 38 + HG2 GLN 71 OK 99 99 100 100 2.3-4.6 8705/3.5=68, 8709/3.5=65...(23) QD1 ILE 38 + HB VAL 78 OK 86 86 100 100 4.0-5.1 8860/2.1=65...(18) QD1 LEU 35 - HG2 GLN 71 far 0 90 0 - 7.1-9.7 QD1 LEU 35 - HB VAL 78 far 0 74 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 8703 from cnoeabs.peaks (1.51, 2.25, 31.60 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 15 + HB2 PRO 11 OK 100 100 100 100 1.9-3.7 7274=94, 8565/1.8=68...(6) HG13 ILE 33 - HG2 GLN 71 far 0 90 0 - 5.4-8.1 HG LEU 17 - HB2 PRO 11 far 0 90 0 - 8.7-12.6 Violated in 4 structures by 0.01 A. Peak 8712 from cnoeabs.peaks (4.97, 2.05, 28.70 ppm; 5.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 8713 from cnoeabs.peaks (4.97, 1.88, 28.70 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 8715 from cnoeabs.peaks (2.56, 3.94, 60.14 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.98: HG3 GLU 75 + HA GLU 72 OK 96 97 100 100 1.9-3.3 8772=86, 1.8/8771=72...(9) HG3 MET 76 + HA GLU 72 OK 50 73 95 71 3.9-6.8 3.0/9015=57...(5) HB3 ASN 34 - HA GLU 72 far 0 60 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (4.13, 3.94, 60.14 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 73 + HA GLU 72 OK 97 98 100 99 4.7-4.8 3.6/7019=42, ~7005=35...(11) HB THR 30 - HA GLU 72 far 0 98 0 - 8.8-10.8 Violated in 20 structures by 0.39 A. Peak 8718 from cnoeabs.peaks (0.99, 3.94, 60.14 ppm; 4.02 A): 2 out of 5 assignments used, quality = 0.99: QG2 ILE 19 + HA ARG 16 OK 89 90 100 98 4.2-4.9 349/8719=62, 2.1/334=35...(20) QG1 VAL 50 + HA ARG 16 OK 88 91 100 97 3.5-5.0 8151=55, 2.1/8153=27...(21) HG13 ILE 38 - HA GLU 72 far 0 100 0 - 6.8-7.6 QG2 VAL 69 - HA GLU 72 far 0 83 0 - 8.8-9.5 HG13 ILE 22 - HA ARG 16 far 0 81 0 - 9.2-10.0 Violated in 8 structures by 0.05 A. Peak 8719 from cnoeabs.peaks (0.89, 3.94, 60.14 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.90: QD1 ILE 19 + HA ARG 16 OK 90 91 100 99 1.9-2.7 7394=72, 2.1/2490=36...(22) QD1 LEU 41 - HA GLU 72 far 0 97 0 - 5.5-6.4 QD1 ILE 33 - HA GLU 72 far 0 81 0 - 5.8-6.9 QD2 LEU 41 - HA GLU 72 far 0 89 0 - 6.8-7.8 QG1 VAL 78 - HA GLU 72 far 0 81 0 - 8.6-9.4 QG1 VAL 78 - HA ARG 16 far 0 68 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (3.76, 3.14, 40.20 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 57 + HB2 ASP 73 OK 100 100 100 100 3.1-5.7 8721/1.8=84, ~8733=59...(12) HA LEU 35 + HB3 PHE 74 OK 55 98 100 56 4.2-5.1 7892/7893=35...(5) HA ALA 57 - HB3 PHE 74 far 0 99 0 - 6.0-7.0 HA ARG 36 - HB3 PHE 74 far 0 92 0 - 8.7-9.6 HA LEU 35 - HB2 ASP 73 far 0 100 0 - 9.9-11.2 Violated in 2 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (3.76, 2.89, 40.20 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 57 + HB3 ASP 73 OK 100 100 100 100 4.1-5.5 8330=92, 2.1/8733=76...(14) HA LEU 35 - HB3 ASP 73 far 0 100 0 - 8.4-9.8 Violated in 18 structures by 0.32 A. Peak 8722 from cnoeabs.peaks (3.77, 4.12, 57.99 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.92: HA ALA 57 + HA ASP 73 OK 92 92 100 100 4.2-4.7 8330/3.0=59, 8346=57...(16) HA ALA 57 - HA LEU 62 far 0 76 0 - 9.1-9.7 Violated in 5 structures by 0.03 A. Peak 8723 from cnoeabs.peaks (4.33, 3.14, 40.20 ppm; 5.48 A): 1 out of 5 assignments used, quality = 1.00: HA VAL 69 + HB2 ASP 73 OK 100 100 100 100 2.9-4.5 8625=98, 6948/8654=96...(15) HB2 SER 24 - HB3 PHE 74 far 3 68 5 - 6.7-8.7 HA VAL 69 - HB3 PHE 74 far 0 98 0 - 7.5-8.5 HB2 SER 24 - HB2 ASP 73 far 0 71 0 - 8.7-11.4 HA GLU 64 - HB2 ASP 73 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (4.33, 2.89, 40.20 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 69 + HB3 ASP 73 OK 100 100 100 100 2.6-3.8 8625/1.8=89...(11) HB2 SER 24 - HB3 ASP 73 far 0 78 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 8725 from cnoeabs.peaks (1.64, 3.13, 40.31 ppm; 4.80 A): 4 out of 13 assignments used, quality = 0.98: HG12 ILE 38 + HB3 PHE 74 OK 73 73 100 100 3.5-4.0 2.1/8731=93, ~8753=70...(20) QB ALA 77 + HB3 PHE 74 OK 73 73 100 99 4.3-5.1 2579/3.0=64, 8750/1.8=44...(14) HB3 MET 76 + HB2 ASP 73 OK 59 89 75 88 5.7-7.2 2539/3.0=61, ~2530=48...(5) QB ALA 77 + HB2 ASP 73 OK 45 70 75 85 4.8-6.9 ~7071=39, 8805/8334=27...(9) HG3 ARG 66 - HB2 ASP 73 far 5 90 5 - 5.0-9.4 HG2 ARG 66 - HB2 ASP 73 far 4 87 5 - 6.3-9.8 HG LEU 20 - HB3 PHE 74 far 0 78 0 - 6.5-7.9 HB3 LYS 37 - HB3 PHE 74 far 0 81 0 - 6.8-9.2 HG LEU 62 - HB2 ASP 73 far 0 93 0 - 7.7-11.0 HB3 MET 76 - HB3 PHE 74 far 0 92 0 - 7.9-8.2 HB2 LYS 37 - HB3 PHE 74 far 0 73 0 - 8.2-8.9 HD2 LYS 21 - HB3 PHE 74 far 0 90 0 - 9.4-12.4 HG12 ILE 38 - HB2 ASP 73 far 0 70 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8726 from cnoeabs.peaks (1.26, 3.13, 40.31 ppm; 5.30 A): 2 out of 8 assignments used, quality = 0.99: QG2 THR 70 + HB2 ASP 73 OK 96 99 100 97 3.3-5.8 4.0/8654=82...(6) QG2 VAL 78 + HB3 PHE 74 OK 86 87 100 99 3.7-4.7 8860/8731=68...(12) QG2 THR 30 - HB2 ASP 73 poor 16 81 30 67 5.8-8.1 2344/8654=35...(5) HG2 LYS 37 - HB3 PHE 74 far 14 90 15 - 5.6-8.9 QG2 THR 30 - HB3 PHE 74 poor 6 85 30 25 6.5-7.7 7670/4.4=11...(4) QG2 VAL 78 - HB2 ASP 73 far 0 83 0 - 7.3-9.1 QG2 THR 70 - HB3 PHE 74 far 0 100 0 - 7.8-8.7 HG2 LYS 21 - HB3 PHE 74 far 0 96 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 8727 from cnoeabs.peaks (1.07, 3.13, 40.31 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.85: QG1 VAL 53 + HB3 PHE 74 OK 85 85 100 100 3.5-4.9 8240/3.0=71...(16) HB2 LEU 35 - HB3 PHE 74 far 10 96 10 - 5.8-7.8 QG1 VAL 53 - HB2 ASP 73 far 4 81 5 - 6.6-8.4 QG2 VAL 50 - HB3 PHE 74 far 0 99 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (0.96, 3.13, 40.31 ppm; 3.52 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 69 + HB2 ASP 73 OK 97 99 100 99 2.4-3.6 8622=50, 8623/1.8=47...(24) QG1 VAL 69 + HB3 PHE 74 OK 87 100 95 92 4.3-5.2 8622=45, 8641/4.4=36...(12) QG2 VAL 69 + HB2 ASP 73 OK 64 83 80 96 3.9-5.5 4.3/8654=37, 2.1/8622=34...(20) QG2 VAL 69 - HB3 PHE 74 far 0 87 0 - 6.6-7.6 QG2 VAL 81 - HB3 PHE 74 far 0 89 0 - 7.2-8.7 QG2 VAL 81 - HB2 ASP 73 far 0 85 0 - 8.7-10.8 QG1 VAL 81 - HB3 PHE 74 far 0 100 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (0.96, 2.89, 40.20 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 69 + HB3 ASP 73 OK 99 99 100 100 1.9-2.5 8623=71, 8614/8733=51...(20) QG2 VAL 69 + HB3 ASP 73 OK 92 93 100 98 3.8-4.8 2.1/8623=50, 4.3/8742=36...(20) QG2 VAL 81 - HB3 ASP 73 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (0.77, 3.13, 40.31 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 38 + HB3 PHE 74 OK 100 100 100 100 1.9-3.2 7887/1.8=81, 7888=75...(26) QD2 LEU 20 + HB3 PHE 74 OK 93 100 100 93 3.6-4.7 7414/4.4=48, 8752/1.8=35...(12) QG2 ILE 38 - HB2 ASP 73 far 0 98 0 - 6.9-8.6 QD2 LEU 20 - HB2 ASP 73 far 0 98 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 8731 from cnoeabs.peaks (0.57, 3.13, 40.31 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 38 + HB3 PHE 74 OK 99 99 100 100 1.9-2.4 7904=91, 7903/1.8=73...(29) QD1 ILE 38 - HB2 ASP 73 far 0 96 0 - 6.4-7.3 QG1 VAL 67 - HB2 ASP 73 far 0 68 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (0.42, 3.13, 40.31 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 57 + HB3 PHE 74 OK 97 97 100 100 3.9-4.4 8749/3.0=77, 8334=49...(14) QB ALA 57 + HB2 ASP 73 OK 95 95 100 100 3.0-4.7 8733/1.8=74, ~8721=48...(17) Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (0.43, 2.89, 40.20 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + HB3 ASP 73 OK 100 100 100 100 2.8-3.9 2.1/8721=65, 8335=54...(16) Violated in 0 structures by 0.00 A. Peak 8734 from cnoeabs.peaks (0.42, 4.12, 57.99 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 57 + HA ASP 73 OK 99 99 100 100 4.1-4.7 2.1/8722=99, 8733/3.0=94...(13) QB ALA 57 - HA LEU 62 far 0 86 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 8736 from cnoeabs.peaks (7.17, 4.12, 57.99 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.95: QD TYR 60 + HA ASP 73 OK 95 100 100 95 3.4-4.5 8349/8722=46...(13) QD PHE 74 - HA ASP 73 far 4 73 5 - 5.5-6.4 QD TYR 60 - HA LEU 62 far 0 88 0 - 6.9-7.9 HZ PHE 74 - HA ASP 73 far 0 76 0 - 9.4-10.0 Violated in 4 structures by 0.04 A. Peak 8737 from cnoeabs.peaks (8.01, 4.12, 57.99 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.99: H ALA 77 + HA ASP 73 OK 99 99 100 100 4.1-4.9 7071=99, 7075/7053=82...(10) H TYR 60 + HA ASP 73 OK 39 71 60 92 5.7-8.0 4.5/8736=61...(9) H TYR 60 - HA LEU 62 far 0 56 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8738 from cnoeabs.peaks (7.17, 2.89, 40.20 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.99: QD TYR 60 + HB3 ASP 73 OK 99 100 100 99 4.1-5.6 8736/3.0=68...(13) QD PHE 74 + HB3 ASP 73 OK 63 65 100 96 3.1-4.8 2.4/8948=75, 4.5/7023=50...(8) HZ PHE 74 - HB3 ASP 73 far 0 68 0 - 6.9-8.4 Violated in 2 structures by 0.00 A. Peak 8741 from cnoeabs.peaks (9.73, 3.14, 40.20 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.99: H THR 70 + HB2 ASP 73 OK 99 99 100 100 2.1-4.2 8654=99, 8742/1.8=72...(12) H THR 70 - HB3 PHE 74 far 0 97 0 - 6.8-8.1 Violated in 5 structures by 0.02 A. Peak 8742 from cnoeabs.peaks (9.72, 2.89, 40.20 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: H THR 70 + HB3 ASP 73 OK 100 100 100 100 2.1-3.2 8654/1.8=93, 8658=55...(11) Violated in 0 structures by 0.00 A. Peak 8744 from cnoeabs.peaks (8.60, 4.12, 57.99 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.72: H GLU 75 + HA ASP 73 OK 72 73 100 99 4.1-5.0 4.6/7053=68, 7037/3.6=64...(6) H VAL 78 - HA ASP 73 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 8749 from cnoeabs.peaks (0.42, 4.03, 62.62 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 57 + HA PHE 74 OK 99 100 100 99 1.9-2.2 8341=86, 8337/2462=41...(17) QB ALA 57 - HA THR 30 far 0 97 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (1.65, 2.76, 40.31 ppm; 4.95 A): 2 out of 7 assignments used, quality = 0.94: QB ALA 77 + HB2 PHE 74 OK 85 85 100 100 5.0-5.6 2579/3.0=76, ~7072=46...(12) HG12 ILE 38 + HB2 PHE 74 OK 60 60 100 100 4.0-5.1 2.1/8753=96, 1.8/7894=79...(19) HB3 LYS 37 - HB2 PHE 74 far 0 90 0 - 7.3-10.1 HG LEU 20 - HB2 PHE 74 far 0 65 0 - 7.8-9.1 HB3 MET 76 - HB2 PHE 74 far 0 83 0 - 7.9-8.4 HB2 LYS 37 - HB2 PHE 74 far 0 85 0 - 8.7-9.9 HG3 ARG 66 - HB2 PHE 74 far 0 85 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 8751 from cnoeabs.peaks (0.98, 2.76, 40.31 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 38 + HB2 PHE 74 OK 99 99 100 100 2.6-3.8 2.1/8753=85, 7894=67...(21) QG2 VAL 69 + HB2 PHE 74 OK 35 97 40 89 5.5-6.8 ~8622=30, 8616/8754=28...(11) QD1 LEU 29 - HB2 PHE 74 far 14 95 15 - 5.6-7.6 QG1 VAL 50 - HB2 PHE 74 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (0.76, 2.76, 40.31 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 38 + HB2 PHE 74 OK 99 99 100 100 3.4-4.6 7887=98, 3.2/8753=63...(21) QD2 LEU 20 + HB2 PHE 74 OK 82 100 90 92 4.6-5.6 7414/4.4=44, 8730/1.8=32...(11) QD1 LEU 17 - HB2 PHE 74 far 0 76 0 - 7.3-8.4 Violated in 1 structures by 0.02 A. Peak 8753 from cnoeabs.peaks (0.59, 2.76, 40.31 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 ILE 38 + HB2 PHE 74 OK 96 96 100 100 2.5-3.4 7903=91, 7904/1.8=67...(23) QD1 LEU 35 - HB2 PHE 74 far 15 97 15 - 4.5-6.7 Violated in 0 structures by 0.00 A. Peak 8754 from cnoeabs.peaks (0.42, 2.76, 40.31 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 57 + HB2 PHE 74 OK 99 99 100 100 3.4-4.1 8749/3.0=99...(14) Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (1.07, 7.15, 131.36 ppm; 4.56 A): 2 out of 4 assignments used, quality = 0.87: QG1 VAL 53 + QD PHE 74 OK 71 71 100 100 1.9-3.0 8253/2.2=60, 8727/2.4=57...(23) QD2 LEU 29 + QD PHE 74 OK 57 60 100 95 2.2-3.8 7612/2.2=57, ~7614=38...(16) HB2 LEU 35 - QD PHE 74 poor 20 99 20 - 5.0-7.0 QG2 VAL 50 - QD PHE 74 far 0 100 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 8756 from cnoeabs.peaks (0.91, 7.15, 131.36 ppm; 4.97 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 33 + QD PHE 74 OK 99 99 100 100 1.9-2.9 8758/2.2=78...(17) QG1 VAL 78 + QD PHE 74 OK 58 99 80 73 5.3-6.9 8231/8254=43, ~8726=20...(8) QD1 LEU 41 + QD PHE 74 OK 43 89 100 49 4.9-6.1 8231/8254=17...(6) QG2 VAL 81 - QD PHE 74 poor 13 68 45 42 6.1-7.4 8905/8247=29...(5) QD1 ILE 19 - QD PHE 74 far 0 71 0 - 8.4-10.2 QD1 LEU 62 - QD PHE 74 far 0 68 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (0.76, 7.15, 131.36 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 20 + QD PHE 74 OK 98 98 100 100 1.9-3.2 7414/2.2=92, 8752/2.4=41...(19) QG2 ILE 38 + QD PHE 74 OK 97 97 100 100 1.9-2.6 7887/2.4=88, 7888/2.4=78...(32) QD1 LEU 17 + QD PHE 74 OK 25 85 60 49 5.9-6.9 7329/7805=20...(5) QD1 ILE 22 - QD PHE 74 far 0 100 0 - 9.4-10.2 HG3 LYS 51 - QD PHE 74 far 0 99 0 - 9.6-11.6 HG2 LYS 51 - QD PHE 74 far 0 98 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (0.92, 7.24, 131.30 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.97: QD1 ILE 33 + QE PHE 74 OK 97 99 100 98 2.6-4.2 7706/2.2=52...(15) QG2 VAL 81 - QE PHE 74 far 7 73 10 - 6.1-7.7 QG1 VAL 78 - QE PHE 74 far 5 99 5 - 6.1-8.3 QD1 LEU 41 - QE PHE 74 far 0 85 0 - 6.5-7.9 QD1 ILE 19 - QE PHE 74 far 0 65 0 - 7.5-9.0 QD1 LEU 62 - QE PHE 74 far 0 63 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (2.07, 7.15, 128.39 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.78: QE MET 27 + HZ PHE 74 OK 78 78 100 99 2.7-3.7 7564/2.2=78...(19) HB3 LYS 26 - HZ PHE 74 far 0 73 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 8760 from cnoeabs.peaks (0.75, 7.24, 131.30 ppm; 5.72 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 20 + QE PHE 74 OK 96 96 100 100 1.9-2.7 7414=96, 7438/7804=70...(14) QG2 ILE 38 + QE PHE 74 OK 95 95 100 100 3.0-4.2 7881/8253=78...(12) QD1 LEU 17 + QE PHE 74 OK 72 90 100 79 5.8-6.7 7329/7804=59...(7) HG3 LYS 51 - QE PHE 74 far 0 97 0 - 7.7-9.9 HG2 LYS 51 - QE PHE 74 far 0 96 0 - 7.8-10.9 QD1 ILE 22 - QE PHE 74 far 0 99 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 8761 from cnoeabs.peaks (0.42, 7.24, 131.30 ppm; 6.02 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 57 + QE PHE 74 OK 100 100 100 100 3.2-3.7 8353=100, 7582/7564=98...(13) QG2 ILE 22 - QE PHE 74 far 0 63 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 8762 from cnoeabs.peaks (1.05, 7.24, 131.30 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 29 + QE PHE 74 OK 97 97 100 100 1.9-2.3 7612=97, 2.1/7614=62...(16) HB2 LEU 35 + QE PHE 74 OK 34 95 45 81 5.1-6.9 3.1/7804=65, ~7805=20...(5) QG2 VAL 50 - QE PHE 74 far 0 85 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 8763 from cnoeabs.peaks (1.01, 7.15, 128.39 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 29 + HZ PHE 74 OK 89 90 100 98 4.0-5.1 ~7612=60, 7614/2.2=47...(15) QD2 LEU 29 + HZ PHE 74 OK 69 71 100 97 2.6-3.9 7612/2.2=65, ~7614=35...(18) QG1 VAL 50 - HZ PHE 74 poor 12 81 40 36 5.3-7.1 8145/3.8=13, 8145=7...(7) HG13 ILE 38 - HZ PHE 74 far 4 76 5 - 5.9-6.9 QG2 ILE 19 - HZ PHE 74 far 0 90 0 - 6.3-8.0 HG13 ILE 22 - HZ PHE 74 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (0.94, 7.15, 128.39 ppm; 5.57 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 69 + HZ PHE 74 OK 97 97 100 100 3.7-4.9 8641/2.2=97...(15) QG2 VAL 81 - HZ PHE 74 far 0 100 0 - 8.0-9.2 QG1 VAL 81 - HZ PHE 74 far 0 87 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 8765 from cnoeabs.peaks (0.76, 7.15, 128.39 ppm; 6.50 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 20 + HZ PHE 74 OK 100 100 100 100 2.7-4.7 7414/2.2=100, ~7418=44...(18) QG2 ILE 38 + HZ PHE 74 OK 99 99 100 100 4.6-6.0 7887/5.8=74, 7888/5.8=68...(16) QD1 LEU 17 + HZ PHE 74 OK 46 76 100 61 6.7-7.9 8760/2.2=25...(5) HG3 LYS 51 - HZ PHE 74 far 0 100 0 - 8.1-11.1 HG2 LYS 51 - HZ PHE 74 far 0 100 0 - 8.2-12.2 QD1 ILE 22 - HZ PHE 74 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 8767 from cnoeabs.peaks (1.95, 3.13, 40.31 ppm; 6.18 A): 5 out of 13 assignments used, quality = 1.00: HG2 GLU 75 + HB3 PHE 74 OK 95 97 100 98 4.4-6.8 8781/8731=88...(4) HB VAL 69 + HB2 ASP 73 OK 94 94 100 100 5.2-6.1 4.4/8654=91, 3.0/8625=89...(11) HB2 GLU 75 + HB3 PHE 74 OK 83 85 100 98 4.4-6.0 4.0/7040=92...(6) HB VAL 69 + HB3 PHE 74 OK 80 97 90 92 6.2-8.2 2.1/8622=47, ~8642=36...(6) HG2 GLU 75 + HB2 ASP 73 OK 30 94 75 43 6.0-8.4 8745/4.4=27, 5.0/2480=20 QE MET 59 - HB2 ASP 73 far 0 85 0 - 7.8-10.7 HB2 GLU 75 - HB2 ASP 73 far 0 81 0 - 8.5-9.1 HB VAL 81 - HB3 PHE 74 far 0 83 0 - 9.1-10.3 HB3 LYS 80 - HB2 ASP 73 far 0 96 0 - 9.3-11.7 HB2 ARG 63 - HB2 ASP 73 far 0 68 0 - 9.4-12.9 HB3 ARG 36 - HB3 PHE 74 far 0 63 0 - 9.6-10.3 HB3 ARG 63 - HB2 ASP 73 far 0 70 0 - 9.7-12.8 HB3 LYS 80 - HB3 PHE 74 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8768 from cnoeabs.peaks (3.75, 4.03, 62.62 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 57 + HA PHE 74 OK 97 97 100 100 3.1-4.2 2.1/8749=99, 8342=95...(15) HA GLU 75 + HA PHE 74 OK 78 78 100 100 4.8-4.8 3.6/7055=69, ~7037=44...(16) HA LEU 35 - HA PHE 74 far 0 100 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 8769 from cnoeabs.peaks (7.28, 3.73, 60.58 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.99: H ALA 79 + HA GLU 75 OK 99 99 100 100 4.0-4.9 7101=99, 7107/2489=95...(16) Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (3.94, 1.96, 37.45 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 72 + HG2 GLU 75 OK 98 99 100 99 1.9-4.2 8772/1.8=68...(10) HA LYS 37 - HG2 GLU 75 far 0 100 0 - 7.9-10.7 HA CYS 54 - HG2 GLU 75 far 0 81 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 8772 from cnoeabs.peaks (3.95, 2.57, 37.45 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 72 + HG3 GLU 75 OK 98 99 100 100 1.9-3.3 7034/7048=74...(9) HA LYS 37 - HG3 GLU 75 far 0 96 0 - 8.6-11.1 HA CYS 54 - HG3 GLU 75 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8774 from cnoeabs.peaks (8.62, 1.96, 37.45 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.2-4.1 7048/1.8=92, 7046/3.0=71...(14) H VAL 78 - HG2 GLU 75 poor 17 83 25 81 5.4-6.7 7088/2507=40...(10) Violated in 1 structures by 0.00 A. Peak 8775 from cnoeabs.peaks (2.82, 1.97, 28.82 ppm; 5.11 A): 3 out of 3 assignments used, quality = 0.96: HB3 ASP 18 + HG12 ILE 19 OK 91 93 100 98 3.3-5.5 6144/351=73, ~7369=50...(12) HB3 ASP 18 + HB2 GLU 14 OK 34 81 80 52 4.7-8.4 7272/7275=21...(6) HE2 LYS 37 + HB2 GLU 75 OK 29 95 100 30 3.5-5.7 7834/357=10, 7834/357=9...(7) Violated in 0 structures by 0.00 A. Peak 8778 from cnoeabs.peaks (0.89, 3.73, 60.58 ppm; 3.71 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 41 + HA GLU 75 OK 97 99 100 98 1.9-3.0 8786/2507=38, 7978=38...(21) QG1 VAL 78 + HA GLU 75 OK 86 87 100 99 4.1-4.8 2.1/2489=69, 2.1/8785=64...(14) QD2 LEU 41 + HA GLU 75 OK 67 83 95 86 3.9-5.2 2.1/7978=33...(12) QD1 ILE 33 - HA GLU 75 far 0 87 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 8779 from cnoeabs.peaks (0.57, 3.73, 60.58 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 38 + HA GLU 75 OK 100 100 100 100 1.9-2.8 8777/3.0=62...(26) QD1 LEU 35 - HA GLU 75 far 0 76 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 8780 from cnoeabs.peaks (1.12, 2.11, 28.82 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.57: HG3 ARG 16 + HG2 ARG 16 OK 57 57 100 100 1.8-1.8 1.8=100 HG13 ILE 19 - HG2 ARG 16 far 3 54 5 - 5.1-8.0 QG1 VAL 53 - HB3 GLU 75 far 0 65 0 - 5.8-6.9 HG12 ILE 33 - HB3 GLU 75 far 0 99 0 - 6.3-10.7 QG1 VAL 53 - HG2 ARG 16 far 0 34 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 8781 from cnoeabs.peaks (0.57, 1.96, 37.45 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 38 + HG2 GLU 75 OK 98 99 100 100 2.1-4.7 7902/1.8=79...(16) Violated in 8 structures by 0.12 A. Peak 8782 from cnoeabs.peaks (0.89, 2.57, 37.45 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 41 + HG3 GLU 75 OK 99 99 100 99 4.0-5.0 7976=81, 7985/1.8=80...(12) QD2 LEU 41 + HG3 GLU 75 OK 33 83 40 98 5.2-6.5 2.1/7976=66, ~8786=57...(11) QD1 ILE 33 - HG3 GLU 75 far 0 87 0 - 6.0-8.0 QG1 VAL 78 - HG3 GLU 75 far 0 87 0 - 6.5-7.9 Violated in 3 structures by 0.04 A. Peak 8783 from cnoeabs.peaks (0.57, 2.57, 37.45 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 38 + HG3 GLU 75 OK 100 100 100 100 2.9-4.7 7902=100, 8781/1.8=73...(18) QD1 LEU 35 - HG3 GLU 75 far 0 68 0 - 8.5-11.1 Violated in 8 structures by 0.16 A. Peak 8784 from cnoeabs.peaks (2.23, 2.57, 37.45 ppm; 4.26 A): 3 out of 5 assignments used, quality = 0.96: HG2 GLN 71 + HG3 GLU 75 OK 93 100 95 98 3.0-5.8 1.8/9008=71, ~9007=50...(14) HG2 GLU 72 + HG3 GLU 75 OK 30 87 75 47 3.9-6.7 3.9/8772=46 HB VAL 78 + HG3 GLU 75 OK 26 100 30 85 5.5-7.3 2489/2486=58...(7) HG2 GLU 40 - HG3 GLU 75 far 0 71 0 - 9.0-14.2 HB2 GLU 40 - HG3 GLU 75 far 0 71 0 - 9.9-13.6 Violated in 6 structures by 0.13 A. Peak 8785 from cnoeabs.peaks (1.28, 3.73, 60.58 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 78 + HA GLU 75 OK 100 100 100 100 2.0-3.3 2.1/2489=75, 8836=55...(21) HG2 LYS 37 - HA GLU 75 far 0 100 0 - 5.7-7.6 QG2 THR 30 - HA GLU 75 far 0 100 0 - 9.1-10.2 QG2 THR 70 - HA GLU 75 far 0 89 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (0.90, 1.96, 37.45 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 41 + HG2 GLU 75 OK 97 100 100 97 3.0-4.9 7985=63, 7976/1.8=59...(15) QD1 ILE 33 - HG2 GLU 75 far 5 99 5 - 5.4-8.2 QG1 VAL 78 - HG2 GLU 75 far 0 99 0 - 6.2-7.6 Violated in 13 structures by 0.30 A. Peak 8789 from cnoeabs.peaks (6.61, 1.72, 31.87 ppm; 6.10 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 60 + HB2 MET 76 OK 100 100 100 100 2.8-4.8 8827/7077=97...(8) Violated in 0 structures by 0.00 A. Peak 8790 from cnoeabs.peaks (6.60, 1.63, 31.87 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 60 + HB3 MET 76 OK 99 99 100 100 3.1-4.3 8827/7078=91...(6) Violated in 0 structures by 0.00 A. Peak 8792 from cnoeabs.peaks (7.16, 1.79, 16.27 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 60 + QE MET 76 OK 85 99 95 90 2.5-6.2 2.2/8793=80...(6) QD PHE 74 - QE MET 76 far 0 90 0 - 7.9-8.4 Violated in 8 structures by 0.30 A. Peak 8793 from cnoeabs.peaks (6.60, 1.79, 16.27 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 60 + QE MET 76 OK 98 99 100 99 2.1-5.2 2.2/8792=64, 8405=64...(11) Violated in 5 structures by 0.10 A. Peak 8797 from cnoeabs.peaks (2.05, 1.79, 16.27 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.21: HB2 LYS 80 + QE MET 76 OK 21 100 70 30 3.3-6.9 8403/8793=12...(4) HB2 GLU 72 - QE MET 76 far 0 100 0 - 5.5-8.2 HG3 GLU 56 - QE MET 76 far 0 99 0 - 6.6-8.8 HG LEU 41 - QE MET 76 far 0 99 0 - 8.6-11.3 Violated in 19 structures by 1.21 A. Peak 8804 from cnoeabs.peaks (2.25, 4.20, 55.39 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 56 + HA ALA 77 OK 100 100 100 100 4.0-4.8 8317/2.1=91, 3.0/8829=57...(18) HB VAL 78 + HA ALA 77 OK 69 83 85 98 5.7-6.0 7095/3.6=63, ~8809=51...(8) HB3 MET 42 - HA ALA 77 far 0 68 0 - 8.8-11.9 Violated in 16 structures by 0.05 A. Peak 8805 from cnoeabs.peaks (0.42, 1.67, 20.50 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 57 + QB ALA 77 OK 100 100 100 100 1.9-2.6 8337=100, 2.1/8331=62...(18) Violated in 0 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (0.95, 1.67, 20.50 ppm; 4.11 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 81 + QB ALA 77 OK 98 99 100 100 2.6-3.1 8905/8220=64...(21) QG1 VAL 81 + QB ALA 77 OK 92 93 100 99 4.7-5.2 8901/8220=56...(22) QG1 VAL 69 + QB ALA 77 OK 88 99 100 89 4.5-5.2 8614/8337=69...(9) QG2 VAL 69 - QB ALA 77 far 0 65 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 8807 from cnoeabs.peaks (1.09, 1.67, 20.50 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 53 + QB ALA 77 OK 100 100 100 100 1.8-2.5 8228=100, 2.1/8220=58...(26) QG2 VAL 50 - QB ALA 77 far 0 78 0 - 6.8-7.5 HG12 ILE 33 - QB ALA 77 far 0 76 0 - 8.5-9.8 HB2 LEU 35 - QB ALA 77 far 0 63 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 8808 from cnoeabs.peaks (1.17, 1.67, 20.50 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 53 + QB ALA 77 OK 90 90 100 100 3.1-3.8 8220=90, 2.1/8228=86...(26) QG2 THR 55 - QB ALA 77 far 0 76 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 8809 from cnoeabs.peaks (1.29, 1.67, 20.50 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 78 + QB ALA 77 OK 97 97 100 100 2.9-3.4 8857/8228=75...(24) QG2 THR 70 - QB ALA 77 far 0 63 0 - 8.2-8.9 HD2 LYS 51 - QB ALA 77 far 0 95 0 - 8.3-11.5 QG2 THR 30 - QB ALA 77 far 0 98 0 - 8.6-9.6 HD3 LYS 51 - QB ALA 77 far 0 96 0 - 8.8-11.2 HG2 LYS 37 - QB ALA 77 far 0 96 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8810 from cnoeabs.peaks (1.37, 1.67, 20.50 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.58: HG2 LYS 80 + QB ALA 77 OK 58 65 90 98 5.0-6.5 ~2646=43, ~8881=43...(15) QB ALA 61 - QB ALA 77 far 11 76 15 - 5.4-6.8 HB3 LEU 20 - QB ALA 77 far 0 100 0 - 6.8-9.0 HG3 LYS 37 - QB ALA 77 far 0 98 0 - 8.3-10.9 QB ALA 48 - QB ALA 77 far 0 97 0 - 9.1-10.0 Violated in 20 structures by 0.90 A. Peak 8811 from cnoeabs.peaks (1.81, 1.67, 20.50 ppm; 3.65 A): 2 out of 4 assignments used, quality = 0.81: HB3 GLU 56 + QB ALA 77 OK 71 71 100 100 1.9-3.2 8318=61, 3.0/8317=56...(26) QE MET 76 + QB ALA 77 OK 35 65 65 81 4.8-5.7 7081/7083=27...(10) HB2 ARG 66 - QB ALA 77 far 0 71 0 - 8.6-12.7 HG2 ARG 63 - QB ALA 77 far 0 100 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (1.92, 1.67, 20.50 ppm; 3.60 A): 4 out of 8 assignments used, quality = 1.00: HB2 GLU 56 + QB ALA 77 OK 100 100 100 100 1.9-3.2 1.8/8318=64, 3.0/8317=55...(27) HB VAL 81 + QB ALA 77 OK 89 97 100 91 4.4-4.9 8902/8220=34...(16) HB3 LYS 80 + QB ALA 77 OK 78 81 100 96 4.0-4.9 2646/2.1=45, 3.0/8810=42...(15) QE MET 42 + QB ALA 77 OK 37 93 45 89 4.7-6.2 8019/8220=45...(12) QE MET 59 - QB ALA 77 far 14 95 15 - 4.7-7.6 HB2 MET 59 - QB ALA 77 far 0 81 0 - 5.6-7.1 QE MET 82 - QB ALA 77 far 0 100 0 - 6.2-8.5 HB VAL 69 - QB ALA 77 far 0 85 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 8813 from cnoeabs.peaks (2.05, 1.67, 20.50 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + QB ALA 77 OK 99 100 100 100 4.3-5.6 2634/2.1=72, 3.0/8810=60...(12) HG3 GLU 56 + QB ALA 77 OK 96 96 100 100 3.2-4.3 1.8/8317=92, 3.0/8318=65...(23) HG LEU 41 - QB ALA 77 far 0 96 0 - 7.8-9.0 HB2 GLU 72 - QB ALA 77 far 0 100 0 - 8.2-9.3 HB3 MET 27 - QB ALA 77 far 0 76 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 8814 from cnoeabs.peaks (2.25, 1.67, 20.50 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 56 + QB ALA 77 OK 99 99 100 100 3.1-4.1 8317=97, 3.0/8318=65...(24) HB VAL 78 + QB ALA 77 OK 90 90 100 100 4.5-5.0 2.1/8809=72...(13) HB3 MET 42 - QB ALA 77 far 0 57 0 - 7.0-9.1 HB VAL 50 - QB ALA 77 far 0 76 0 - 7.4-9.1 HG2 GLN 71 - QB ALA 77 far 0 96 0 - 7.6-9.5 HG3 GLU 49 - QB ALA 77 far 0 71 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 8815 from cnoeabs.peaks (2.47, 1.67, 20.50 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 53 + QB ALA 77 OK 100 100 100 100 3.8-4.5 2.1/8228=100...(15) HG2 MET 82 + QB ALA 77 OK 31 97 45 70 6.2-7.8 8921/4.9=29...(7) HB2 GLU 49 - QB ALA 77 far 0 98 0 - 7.0-9.3 HG3 GLN 71 - QB ALA 77 far 0 100 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 8816 from cnoeabs.peaks (3.44, 1.67, 20.50 ppm; 5.88 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 50 + QB ALA 77 OK 96 100 100 96 5.9-6.9 8224/8228=46...(10) HA VAL 78 + QB ALA 77 OK 96 96 100 100 3.7-3.9 4.9=100 HD3 PRO 43 - QB ALA 77 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8817 from cnoeabs.peaks (3.57, 1.67, 20.50 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 53 + QB ALA 77 OK 100 100 100 100 1.9-2.9 8206=100, 3.2/8228=58...(25) Violated in 0 structures by 0.00 A. Peak 8818 from cnoeabs.peaks (3.76, 1.67, 20.50 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 57 + QB ALA 77 OK 100 100 100 100 2.1-2.8 8331=100, 2.1/8337=75...(17) HA GLU 75 + QB ALA 77 OK 48 57 100 84 4.6-5.2 3.0/8787=30...(11) HA VAL 81 - QB ALA 77 far 0 76 0 - 5.7-6.2 HA LEU 35 - QB ALA 77 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8819 from cnoeabs.peaks (3.88, 1.67, 20.50 ppm; 5.61 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 56 + QB ALA 77 OK 100 100 100 100 3.9-4.2 8312=99, 3.6/8327=90...(17) HA2 GLY 52 + QB ALA 77 OK 98 100 100 98 5.4-6.7 8199/8206=67...(10) HA LEU 20 - QB ALA 77 far 0 93 0 - 7.2-8.0 HA VAL 67 - QB ALA 77 far 0 89 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8820 from cnoeabs.peaks (8.37, 1.67, 20.50 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: H ALA 57 + QB ALA 77 OK 99 99 100 100 2.0-2.4 8327=97, 2.9/8337=68...(25) H VAL 81 + QB ALA 77 OK 93 95 100 98 4.2-4.6 8896/8220=38...(18) H MET 82 - QB ALA 77 far 0 57 0 - 5.8-6.2 H GLU 40 - QB ALA 77 far 0 76 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8821 from cnoeabs.peaks (8.46, 1.67, 20.50 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H ASP 85 - QB ALA 77 far 0 98 0 - 9.1-12.9 Violated in 20 structures by 6.32 A. Peak 8822 from cnoeabs.peaks (6.61, 1.67, 20.50 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 60 + QB ALA 77 OK 100 100 100 100 2.0-5.2 8406=100, 8398/2.1=77...(16) Violated in 3 structures by 0.12 A. Peak 8823 from cnoeabs.peaks (7.17, 1.67, 20.50 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 60 + QB ALA 77 OK 100 100 100 100 3.7-4.4 2.2/8406=80...(18) QD PHE 74 + QB ALA 77 OK 79 81 100 98 3.1-4.5 3.7/2462=63...(15) HZ PHE 74 - QB ALA 77 far 0 83 0 - 5.7-6.7 HD2 HIS 23 - QB ALA 77 far 0 97 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 8824 from cnoeabs.peaks (7.17, 4.20, 55.39 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 60 + HA ALA 77 OK 100 100 100 100 4.9-5.4 2.2/8825=99, ~8406=77...(11) QD PHE 74 + HA ALA 77 OK 43 81 65 82 6.2-7.4 8823/2.1=43, ~8750=35...(5) HZ PHE 74 - HA ALA 77 far 0 83 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8825 from cnoeabs.peaks (6.60, 4.20, 55.39 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.84: QE TYR 60 + HA ALA 77 OK 84 99 85 100 2.7-6.1 8398=93, 8406/2.1=65...(14) Violated in 3 structures by 0.36 A. Peak 8828 from cnoeabs.peaks (8.38, 4.20, 55.39 ppm; 6.26 A): 2 out of 2 assignments used, quality = 1.00: H VAL 81 + HA ALA 77 OK 100 100 100 100 3.7-4.4 7134=100, 7131/7116=98...(14) H ALA 57 + HA ALA 77 OK 71 71 100 100 4.2-4.7 ~8337=86, ~8805=86...(18) Violated in 0 structures by 0.00 A. Peak 8829 from cnoeabs.peaks (1.85, 4.20, 55.39 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.89: HB3 GLU 56 + HA ALA 77 OK 89 89 100 100 2.8-3.7 8318/2.1=74, ~8317=56...(20) HB3 LYS 84 - HA ALA 77 far 0 87 0 - 7.6-12.6 HB3 GLU 72 - HA ALA 77 far 0 81 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 8834 from cnoeabs.peaks (1.16, 3.42, 66.96 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HA VAL 78 OK 98 99 100 99 2.0-2.7 8218/3.2=45, 8223=44...(31) QG2 VAL 53 + HA VAL 50 OK 90 95 100 95 2.0-2.6 8223=42, 6689/6681=25...(26) QG2 THR 55 - HA VAL 50 far 0 87 0 - 8.7-9.5 HB2 LEU 17 - HA VAL 50 far 0 97 0 - 8.8-10.5 QG2 THR 55 - HA VAL 78 far 0 92 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8835 from cnoeabs.peaks (3.62, 1.28, 24.31 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 38 + QG2 VAL 78 OK 100 100 100 100 2.8-3.7 3.2/7882=79...(18) HA LYS 21 - QG2 VAL 78 far 0 100 0 - 8.3-10.7 HA2 GLY 47 - QG2 VAL 78 far 0 68 0 - 8.5-10.8 HA2 GLY 44 - QG2 VAL 78 far 0 85 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8836 from cnoeabs.peaks (3.72, 1.28, 24.31 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 75 + QG2 VAL 78 OK 99 99 100 100 2.0-3.3 8785=97, 2489/2.1=73...(20) HA ALA 39 + QG2 VAL 78 OK 79 89 100 89 3.8-5.0 7932/8018=38...(14) HA VAL 81 - QG2 VAL 78 far 0 93 0 - 6.5-7.2 HA ARG 36 - QG2 VAL 78 far 0 68 0 - 7.8-8.7 HA2 GLY 58 - QG2 VAL 78 far 0 87 0 - 9.3-10.5 HA ILE 19 - QG2 VAL 78 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 8837 from cnoeabs.peaks (3.63, 0.91, 22.23 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 38 + QG1 VAL 78 OK 100 100 100 100 4.0-5.0 8835/2.1=85, ~7882=58...(13) HA2 GLY 44 - QG1 VAL 78 far 0 96 0 - 7.5-9.1 HA2 GLY 47 - QG1 VAL 78 far 0 85 0 - 8.6-11.0 Violated in 1 structures by 0.00 A. Peak 8838 from cnoeabs.peaks (3.73, 0.91, 22.23 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.99: HA GLU 75 + QG1 VAL 78 OK 98 100 100 98 4.1-4.8 2489/2.1=69, 8785/2.1=65...(14) HA ALA 39 + QG1 VAL 78 OK 50 73 95 72 4.0-6.1 8836/2.1=29...(11) HA VAL 81 - QG1 VAL 78 far 0 99 0 - 5.8-6.5 HA LEU 35 - QG1 VAL 78 far 0 65 0 - 7.3-8.7 HA ARG 36 - QG1 VAL 78 far 0 85 0 - 8.5-10.3 HD2 PRO 11 - QG1 VAL 78 far 0 97 0 - 9.4-18.6 Violated in 18 structures by 0.26 A. Peak 8841 from cnoeabs.peaks (8.35, 1.28, 24.31 ppm; 5.40 A): 3 out of 3 assignments used, quality = 1.00: H ALA 57 + QG2 VAL 78 OK 94 100 100 95 5.6-6.4 8327/8809=76...(6) H MET 82 + QG2 VAL 78 OK 86 87 100 100 4.6-5.7 4.1/8900=68, 7154/3.2=67...(9) H VAL 81 + QG2 VAL 78 OK 70 71 100 99 4.9-5.3 4.0/8900=69...(9) Violated in 0 structures by 0.00 A. Peak 8842 from cnoeabs.peaks (8.15, 1.28, 24.31 ppm; 5.10 A): 2 out of 5 assignments used, quality = 0.97: H VAL 53 + QG2 VAL 78 OK 90 90 100 100 4.8-6.1 6689/8218=85...(13) H ALA 39 + QG2 VAL 78 OK 68 68 100 99 4.6-5.5 4.3/7882=77, 3.6/8835=72...(13) HE22 GLN 71 - QG2 VAL 78 poor 20 73 35 77 6.0-8.1 8709/8860=54...(8) H HIS 23 - QG2 VAL 78 far 0 93 0 - 8.9-11.0 H SER 24 - QG2 VAL 78 far 0 93 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8843 from cnoeabs.peaks (8.00, 1.28, 24.31 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: H ALA 77 + QG2 VAL 78 OK 100 100 100 100 3.7-4.5 8798=100, 7091/7097=94...(15) H GLY 44 - QG2 VAL 78 far 0 100 0 - 7.5-9.3 H TYR 60 - QG2 VAL 78 far 0 85 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8844 from cnoeabs.peaks (7.48, 1.28, 24.31 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: H LEU 41 + QG2 VAL 78 OK 100 100 100 100 3.8-5.0 6544/7969=80...(18) H PHE 74 + QG2 VAL 78 OK 93 100 100 93 5.6-6.4 8747/8860=62, 3.0/913=35...(6) H GLN 83 - QG2 VAL 78 far 7 68 10 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 8846 from cnoeabs.peaks (2.72, 0.91, 22.23 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 82 + QG1 VAL 78 OK 100 100 100 100 2.1-3.9 8913=100, 1.8/8850=74...(20) HB3 ASP 85 - QG1 VAL 78 far 0 100 0 - 7.4-14.1 Violated in 1 structures by 0.01 A. Peak 8847 from cnoeabs.peaks (2.87, 0.91, 22.23 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 42 + QG1 VAL 78 OK 99 99 100 100 1.8-4.1 1.8/8029=84, 8848/2.1=74...(22) HB3 ASP 73 - QG1 VAL 78 far 0 81 0 - 9.8-10.4 Violated in 1 structures by 0.00 A. Peak 8848 from cnoeabs.peaks (2.87, 1.28, 24.31 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 42 + QG2 VAL 78 OK 100 100 100 100 2.7-5.1 8024=86, 1.8/8033=72...(23) HE2 LYS 37 - QG2 VAL 78 far 0 57 0 - 6.0-7.7 HB3 ASP 73 - QG2 VAL 78 far 0 71 0 - 7.3-8.2 Violated in 4 structures by 0.11 A. Peak 8849 from cnoeabs.peaks (2.48, 1.28, 24.31 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 82 + QG2 VAL 78 OK 100 100 100 100 4.0-5.4 8850/2.1=93, ~8913=68...(18) HB VAL 53 + QG2 VAL 78 OK 97 97 100 100 3.6-4.5 2.1/8230=98, 2.1/8218=98...(21) HB2 GLU 49 - QG2 VAL 78 poor 19 100 30 65 5.6-8.0 8126/8900=25...(7) HG3 GLN 71 - QG2 VAL 78 far 0 99 0 - 6.3-9.0 Violated in 0 structures by 0.00 A. Peak 8850 from cnoeabs.peaks (2.47, 0.91, 22.23 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.98: HG2 MET 82 + QG1 VAL 78 OK 98 99 100 99 2.0-3.4 1.8/8846=73, 8912=60...(14) HB VAL 53 - QG1 VAL 78 poor 20 99 20 - 4.9-6.0 HB2 GLU 49 - QG1 VAL 78 far 15 100 15 - 4.9-7.0 HG3 GLN 71 - QG1 VAL 78 far 0 100 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 8851 from cnoeabs.peaks (4.04, 0.91, 22.23 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.99: HA ALA 79 + QG1 VAL 78 OK 99 100 100 99 3.2-3.9 3.0/2604=66, ~7107=44...(17) HA PHE 74 - QG1 VAL 78 far 0 97 0 - 6.5-7.4 HA3 GLY 44 - QG1 VAL 78 far 0 63 0 - 7.8-9.1 HB3 SER 24 - QG1 VAL 78 far 0 73 0 - 9.7-13.1 HA ALA 48 - QG1 VAL 78 far 0 100 0 - 9.7-10.8 HD3 PRO 11 - QG1 VAL 78 far 0 99 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (4.04, 1.28, 24.31 ppm; 5.49 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 79 + QG2 VAL 78 OK 100 100 100 100 5.3-5.4 8851/2.1=98, ~7107=74...(19) HA PHE 74 + QG2 VAL 78 OK 98 98 100 100 3.9-4.9 2462/8809=80...(14) HB3 SER 24 - QG2 VAL 78 far 0 71 0 - 7.6-10.6 HA ILE 33 - QG2 VAL 78 far 0 100 0 - 9.0-10.4 HA ALA 48 - QG2 VAL 78 far 0 100 0 - 9.8-11.1 HA3 GLY 44 - QG2 VAL 78 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8853 from cnoeabs.peaks (4.85, 0.91, 22.23 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA MET 42 + QG1 VAL 78 OK 100 100 100 100 2.7-3.9 3.7/8029=73, 3.7/8847=68...(11) Violated in 0 structures by 0.00 A. Peak 8854 from cnoeabs.peaks (2.73, 1.28, 24.31 ppm; 5.44 A): 2 out of 6 assignments used, quality = 0.96: HG3 MET 82 + QG2 VAL 78 OK 89 89 100 100 4.3-6.0 8913/2.1=88, ~8850=85...(21) HB2 PHE 74 + QG2 VAL 78 OK 64 65 100 98 5.0-6.1 8225/8230=52, 3.0/913=36...(11) HB3 ASP 85 - QG2 VAL 78 far 0 95 0 - 8.4-15.1 HE3 LYS 51 - QG2 VAL 78 far 0 73 0 - 9.2-12.9 HE3 LYS 21 - QG2 VAL 78 far 0 65 0 - 9.5-11.3 HE2 LYS 51 - QG2 VAL 78 far 0 71 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 8855 from cnoeabs.peaks (2.10, 1.28, 24.31 ppm; 3.96 A): 4 out of 9 assignments used, quality = 1.00: HB ILE 38 + QG2 VAL 78 OK 98 98 100 100 3.9-4.7 2.1/7882=86, 3.2/8860=55...(18) HB2 LEU 41 + QG2 VAL 78 OK 93 93 100 100 2.1-3.5 7969=70, 1.8/7970=58...(25) HB3 GLU 75 + QG2 VAL 78 OK 84 92 95 97 4.2-5.5 3.0/8785=59, ~2489=35...(17) HB3 MET 82 + QG2 VAL 78 OK 21 71 30 97 4.6-6.7 ~8850=37, ~8913=37...(16) HB2 MET 82 - QG2 VAL 78 far 10 99 10 - 5.2-7.0 QE MET 27 - QG2 VAL 78 far 0 100 0 - 6.6-8.1 HG3 GLU 13 - QG2 VAL 78 far 0 68 0 - 8.0-13.4 HB3 GLU 13 - QG2 VAL 78 far 0 97 0 - 8.1-12.6 HB3 PRO 43 - QG2 VAL 78 far 0 78 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 8856 from cnoeabs.peaks (1.92, 1.28, 24.31 ppm; 3.89 A): 2 out of 11 assignments used, quality = 1.00: QE MET 42 + QG2 VAL 78 OK 97 97 100 100 2.3-3.4 8018=97, 8019/8218=64...(25) HB VAL 81 + QG2 VAL 78 OK 89 93 100 95 4.1-4.9 2.1/8900=52...(15) QE MET 82 - QG2 VAL 78 far 5 100 5 - 4.1-6.7 HB3 LYS 80 - QG2 VAL 78 far 0 71 0 - 5.9-6.9 HB2 GLU 56 - QG2 VAL 78 far 0 100 0 - 6.1-7.2 QE MET 59 - QG2 VAL 78 far 0 89 0 - 8.3-11.3 HB2 PRO 43 - QG2 VAL 78 far 0 98 0 - 8.4-10.0 HB VAL 69 - QG2 VAL 78 far 0 76 0 - 8.5-10.4 HB3 ARG 36 - QG2 VAL 78 far 0 99 0 - 9.0-9.8 HG3 PRO 11 - QG2 VAL 78 far 0 60 0 - 9.6-18.0 HB ILE 33 - QG2 VAL 78 far 0 89 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8857 from cnoeabs.peaks (1.10, 1.28, 24.31 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 53 + QG2 VAL 78 OK 98 98 100 100 1.8-2.1 8230=98, 2.1/8218=67...(32) HG3 ARG 16 - QG2 VAL 78 far 0 60 0 - 6.6-9.0 HG12 ILE 33 - QG2 VAL 78 far 0 97 0 - 7.7-9.6 HG13 ILE 19 - QG2 VAL 78 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 8858 from cnoeabs.peaks (0.77, 1.28, 24.31 ppm; 3.08 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 38 + QG2 VAL 78 OK 100 100 100 100 1.7-2.2 7882=86, 7881/8230=39...(34) QD2 LEU 20 + QG2 VAL 78 OK 88 100 100 88 2.9-4.0 8973/8218=35...(26) HG3 LYS 51 - QG2 VAL 78 far 0 100 0 - 8.8-10.7 HG2 LYS 51 - QG2 VAL 78 far 0 100 0 - 9.1-11.5 QD1 ILE 22 - QG2 VAL 78 far 0 98 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8860 from cnoeabs.peaks (0.56, 1.28, 24.31 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 38 + QG2 VAL 78 OK 96 97 100 100 2.7-3.7 3.2/7882=69, 7899=49...(27) Violated in 0 structures by 0.00 A. Peak 8861 from cnoeabs.peaks (1.74, 0.91, 22.23 ppm; 3.37 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 41 + QG1 VAL 78 OK 98 100 100 98 1.9-2.9 7970/2.1=38, 1404=35...(20) HB2 MET 42 + QG1 VAL 78 OK 63 68 95 97 1.9-5.0 3.0/8029=47, 3.0/8847=42...(14) HB2 MET 76 - QG1 VAL 78 far 0 76 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 8862 from cnoeabs.peaks (1.94, 0.91, 22.23 ppm; 3.52 A): 2 out of 10 assignments used, quality = 0.96: QE MET 82 + QG1 VAL 78 OK 81 85 100 96 1.8-4.6 3.4/8850=46, 3.4/8846=46...(17) HB VAL 81 + QG1 VAL 78 OK 80 98 100 81 3.4-4.2 2730/3.2=33, ~8900=28...(11) HG3 PRO 43 - QG1 VAL 78 far 0 95 0 - 5.4-7.0 HB3 LYS 80 - QG1 VAL 78 far 0 100 0 - 6.2-6.7 HG2 GLU 75 - QG1 VAL 78 far 0 78 0 - 6.2-7.6 HG2 GLU 13 - QG1 VAL 78 far 0 68 0 - 7.3-13.1 HB2 GLU 56 - QG1 VAL 78 far 0 81 0 - 7.6-8.5 HG3 PRO 11 - QG1 VAL 78 far 0 99 0 - 8.5-18.1 QE MET 59 - QG1 VAL 78 far 0 99 0 - 9.2-12.6 HB3 ARG 36 - QG1 VAL 78 far 0 89 0 - 9.6-11.2 Violated in 14 structures by 0.11 A. Peak 8866 from cnoeabs.peaks (1.76, 4.03, 54.67 ppm; 4.65 A): 2 out of 6 assignments used, quality = 0.68: HB3 LEU 41 + HA ALA 79 OK 51 83 95 65 4.9-7.0 8861/8851=23...(7) HB3 GLU 49 + HA ALA 48 OK 34 76 50 88 5.5-6.6 4.2/6625=45, ~8122=40...(6) QE MET 76 - HA ALA 79 poor 19 71 40 67 4.9-8.2 8869/2.1=64, ~8034=6 HG2 PRO 11 - HA ALA 48 far 7 72 10 - 5.0-16.8 HB2 LYS 84 - HA ALA 79 lone 6 96 45 13 4.1-10.1 8553/8874=8, 8869/2.1=3 HB3 GLU 49 - HA ALA 79 far 0 85 0 - 8.8-11.3 Violated in 20 structures by 0.19 A. Peak 8868 from cnoeabs.peaks (2.23, 4.03, 54.67 ppm; 5.12 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 78 + HA ALA 79 OK 100 100 100 100 4.0-4.4 7107/3.0=95, 2.1/8851=93...(13) HB VAL 50 + HA ALA 48 OK 85 92 95 98 4.4-6.9 6646/6641=78...(9) HB2 PRO 11 - HA ALA 48 far 0 78 0 - 6.9-17.0 HB2 ARG 16 - HA ALA 48 far 0 93 0 - 8.4-11.5 HG2 GLU 56 - HA ALA 79 far 0 76 0 - 8.8-10.6 HG2 GLU 40 - HA ALA 79 far 0 68 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 8869 from cnoeabs.peaks (1.77, 1.47, 17.46 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.62: QE MET 76 + QB ALA 79 OK 62 93 100 67 2.3-5.4 5.3/2618=30...(7) HB2 LYS 84 - QB ALA 79 lone 3 100 35 10 3.9-9.4 8866/2.1=4, 8553/8935=3 HB3 GLU 49 - QB ALA 39 far 0 55 0 - 7.3-9.8 HG2 PRO 11 - QB ALA 39 far 0 53 0 - 7.4-12.3 HB3 LYS 21 - QB ALA 39 far 0 38 0 - 7.5-8.7 HB3 GLU 49 - QB ALA 79 far 0 99 0 - 9.2-11.1 Violated in 11 structures by 0.16 A. Peak 8870 from cnoeabs.peaks (1.94, 1.47, 17.46 ppm; 4.50 A): 3 out of 14 assignments used, quality = 0.99: HB3 LYS 80 + QB ALA 79 OK 97 100 100 97 4.0-4.6 2647/3.6=68, 3.0/2618=42...(12) HB3 ARG 36 + QB ALA 39 OK 40 45 100 87 5.3-5.8 3.0/1125=49, ~1124=34...(8) HG2 GLU 75 + QB ALA 79 OK 32 78 75 54 3.8-7.2 5.0/8873=12...(9) HG2 GLU 13 - QB ALA 39 poor 19 32 60 - 2.9-8.2 HB VAL 81 - QB ALA 79 far 5 98 5 - 5.9-6.4 QE MET 82 - QB ALA 79 far 4 85 5 - 3.2-7.0 HG3 PRO 11 - QB ALA 39 far 0 56 0 - 6.4-13.0 HB2 GLU 56 - QB ALA 79 far 0 81 0 - 6.6-7.9 QE MET 82 - QB ALA 39 far 0 42 0 - 7.2-9.2 QE MET 59 - QB ALA 79 far 0 99 0 - 7.7-11.3 HG3 PRO 43 - QB ALA 79 far 0 95 0 - 8.0-10.0 HG3 PRO 43 - QB ALA 39 far 0 50 0 - 8.4-9.6 HG2 GLU 75 - QB ALA 39 far 0 38 0 - 8.6-10.8 HB VAL 81 - QB ALA 39 far 0 54 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8871 from cnoeabs.peaks (2.23, 1.47, 17.46 ppm; 4.33 A): 4 out of 13 assignments used, quality = 1.00: HB VAL 78 + QB ALA 79 OK 100 100 100 100 3.7-4.1 7107/7111=83...(13) HB2 ARG 16 + QB ALA 39 OK 51 54 100 95 2.5-5.5 199=36, 3.0/227=33...(17) HG2 GLU 40 + QB ALA 39 OK 23 28 100 82 4.3-5.5 1366/3.6=36, 1.8/7952=33...(6) HB2 GLU 40 + QB ALA 39 OK 22 28 100 78 4.1-5.4 4.0/6525=37, 4.6/7965=29...(6) HB VAL 50 - QB ALA 39 far 8 52 15 - 5.5-7.6 HB2 PRO 11 - QB ALA 39 far 0 48 0 - 6.5-11.3 HB VAL 78 - QB ALA 39 far 0 57 0 - 7.2-8.7 HG2 GLU 72 - QB ALA 79 far 0 78 0 - 7.3-10.2 HG2 GLU 56 - QB ALA 79 far 0 83 0 - 7.7-9.0 HG2 GLN 71 - QB ALA 79 far 0 100 0 - 8.3-10.5 HG2 GLU 40 - QB ALA 79 far 0 60 0 - 8.6-13.5 HG2 GLN 71 - QB ALA 39 far 0 57 0 - 8.8-10.9 HB2 GLU 40 - QB ALA 79 far 0 60 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 8872 from cnoeabs.peaks (0.91, 1.47, 17.46 ppm; 4.72 A): 5 out of 9 assignments used, quality = 1.00: QG1 VAL 78 + QB ALA 79 OK 99 99 100 100 3.7-4.4 8851/2.1=85...(14) QD1 LEU 41 + QB ALA 79 OK 72 89 100 81 3.8-6.0 7108/7111=35...(10) QG2 VAL 81 + QB ALA 79 OK 49 68 100 72 5.3-5.9 8907/3.6=29, 4.1/8909=21...(9) QG1 VAL 78 + QB ALA 39 OK 44 56 95 83 5.1-6.7 8838/2.1=31, ~8836=28...(11) QD1 LEU 41 + QB ALA 39 OK 33 45 100 74 5.4-6.0 4.8/7965=34, 7978/2.1=17...(11) QD1 ILE 19 - QB ALA 39 poor 14 34 95 45 4.3-6.3 7394/187=11, 7391/199=10...(11) QD1 ILE 33 - QB ALA 39 far 0 56 0 - 6.9-8.2 QG2 VAL 81 - QB ALA 39 far 0 32 0 - 8.0-9.6 QD1 ILE 33 - QB ALA 79 far 0 99 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (8.60, 1.47, 17.46 ppm; 5.46 A): 2 out of 4 assignments used, quality = 1.00: H VAL 78 + QB ALA 79 OK 100 100 100 100 4.2-4.5 8832=100, 7105/7111=98...(14) H GLU 75 + QB ALA 79 OK 57 78 95 77 5.9-7.0 ~7101=45, ~8769=40...(8) H VAL 78 - QB ALA 39 far 0 57 0 - 8.2-9.1 H GLU 75 - QB ALA 39 far 0 38 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 8874 from cnoeabs.peaks (7.50, 4.03, 54.67 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.99: H GLN 83 + HA ALA 79 OK 99 100 100 99 3.4-4.9 7171/2615=85...(8) H LEU 41 - HA ALA 79 far 0 83 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 8876 from cnoeabs.peaks (0.94, 4.09, 58.37 ppm; 4.83 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 81 + HA LYS 80 OK 100 100 100 100 4.7-4.9 2743/3.6=83, 8877/3.0=64...(14) QG1 VAL 81 + HA LYS 80 OK 78 78 100 99 6.1-6.2 2737/3.6=57, ~8877=47...(15) QG2 VAL 81 - HA MET 76 far 0 86 0 - 6.8-7.1 QG1 VAL 69 - HA MET 76 far 0 74 0 - 7.9-8.4 QG1 VAL 81 - HA MET 76 far 0 61 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8877 from cnoeabs.peaks (0.95, 2.05, 32.84 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 81 + HB2 LYS 80 OK 95 96 100 99 2.9-4.8 2743/2645=59, 9011=48...(17) QG1 VAL 81 - HB2 LYS 80 far 5 97 5 - 5.3-6.8 QG1 VAL 69 - HB2 LYS 80 far 0 100 0 - 9.6-10.8 Violated in 19 structures by 0.14 A. Peak 8880 from cnoeabs.peaks (4.22, 1.40, 24.46 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 77 + HG2 LYS 80 OK 89 89 100 100 4.2-5.7 8881/1.8=79, 2646/3.0=68...(12) HA SER 86 - HG2 LYS 80 far 0 97 0 - 7.0-15.8 HB THR 55 - HG2 LYS 80 far 0 68 0 - 7.9-10.5 HB THR 55 - HG3 LYS 26 far 0 46 0 - 9.7-13.7 Violated in 2 structures by 0.03 A. Peak 8881 from cnoeabs.peaks (4.21, 1.45, 24.46 ppm; 5.19 A): 1 out of 11 assignments used, quality = 0.98: HA ALA 77 + HG3 LYS 80 OK 98 98 100 100 4.1-5.8 2646/3.0=82, 2634/3.0=79...(12) HA LEU 41 - HG3 LYS 84 poor 13 63 20 - 5.2-16.0 HA LEU 41 - HG2 LYS 84 far 3 63 5 - 6.5-16.4 HA SER 86 - HG3 LYS 84 lone 1 83 45 3 3.2-10.0 6732/2887=1 HA SER 86 - HG2 LYS 84 lone 1 83 45 3 4.2-9.4 6732/2887=1 HA SER 86 - HG3 LYS 80 far 0 100 0 - 6.7-15.4 HA ALA 77 - HG3 LYS 84 far 0 79 0 - 7.4-13.8 HA ALA 77 - HG2 LYS 84 far 0 79 0 - 7.8-13.6 HB THR 55 - HG3 LYS 80 far 0 87 0 - 8.2-11.0 HB THR 55 - HG3 LYS 84 far 0 67 0 - 9.4-19.1 HB THR 55 - HG2 LYS 84 far 0 67 0 - 9.8-19.2 Violated in 14 structures by 0.27 A. Peak 8882 from cnoeabs.peaks (7.51, 4.09, 58.37 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.99: H GLN 83 + HA LYS 80 OK 99 100 100 99 3.2-4.1 8927=93, 8885/3.6=50...(11) H GLN 83 - HA MET 76 far 0 86 0 - 7.6-9.2 H LEU 41 - HA MET 76 far 0 57 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 8883 from cnoeabs.peaks (6.59, 1.94, 32.84 ppm; 5.59 A): 1 out of 2 assignments used, quality = 0.73: QE TYR 60 + HB3 LYS 80 OK 73 89 85 97 4.2-7.7 8825/2646=79...(9) QE TYR 60 - HB VAL 69 far 4 88 5 - 7.1-9.4 Violated in 3 structures by 0.31 A. Peak 8884 from cnoeabs.peaks (7.26, 1.94, 32.84 ppm; 5.48 A): 2 out of 6 assignments used, quality = 0.92: QE PHE 74 + HB VAL 69 OK 74 76 100 97 2.1-5.0 8641/2.1=59, ~8764=56...(8) H ALA 79 + HB3 LYS 80 OK 68 68 100 100 4.5-4.8 4.5/2647=76...(14) HD22 ASN 28 - HB VAL 69 far 10 99 10 - 4.3-9.2 H ILE 33 - HB VAL 69 far 0 100 0 - 7.4-8.6 HE ARG 63 - HB3 LYS 80 far 0 99 0 - 8.0-11.9 QE PHE 74 - HB3 LYS 80 far 0 76 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8886 from cnoeabs.peaks (8.17, 0.96, 20.57 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: H VAL 53 + QG1 VAL 81 OK 99 99 100 100 3.1-4.3 6689/8901=84, ~8903=56...(20) H GLY 52 + QG1 VAL 81 OK 80 81 100 99 3.5-4.9 6662/8889=55...(17) H LYS 84 - QG1 VAL 81 poor 9 81 40 28 4.2-7.6 4.6/8936=23, 4.0/8897=2...(4) Violated in 0 structures by 0.00 A. Peak 8887 from cnoeabs.peaks (8.17, 0.94, 22.36 ppm; 4.50 A): 3 out of 8 assignments used, quality = 1.00: H VAL 53 + QG2 VAL 81 OK 100 100 100 100 2.9-3.9 6689/8905=84...(17) H GLY 52 + QG2 VAL 81 OK 70 73 100 95 4.1-5.4 3.0/8197=35, 8886/2.1=29...(13) H THR 30 + QG1 VAL 69 OK 45 53 100 86 4.4-5.7 7675/4.0=52, 7661/2.1=45...(10) H LYS 84 - QG2 VAL 81 far 11 73 15 - 5.4-7.6 HE22 GLN 71 - QG1 VAL 69 far 0 55 0 - 6.6-8.8 H SER 24 - QG1 VAL 69 far 0 54 0 - 7.0-8.5 H VAL 53 - QG1 VAL 69 far 0 55 0 - 8.1-9.8 H GLY 52 - QG1 VAL 69 far 0 34 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8889 from cnoeabs.peaks (3.96, 0.96, 20.57 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 49 + QG1 VAL 81 OK 100 100 100 100 2.3-3.8 3.0/8897=57...(16) HA CYS 54 - QG1 VAL 81 far 0 100 0 - 7.2-8.5 HA ARG 16 - QG1 VAL 81 far 0 73 0 - 9.7-11.1 HA LEU 17 - QG1 VAL 81 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8890 from cnoeabs.peaks (4.59, 0.96, 20.57 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: HA MET 82 + QG1 VAL 81 OK 99 99 100 100 3.3-3.7 2792/8916=52, ~2736=48...(18) Violated in 0 structures by 0.00 A. Peak 8891 from cnoeabs.peaks (3.43, 0.96, 20.57 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 78 + QG1 VAL 81 OK 98 98 100 100 3.9-4.4 2730/2.1=73, 3.2/8900=71...(20) HA VAL 50 + QG1 VAL 81 OK 96 100 100 96 4.2-5.2 8168/8897=44...(14) HD3 PRO 43 - QG1 VAL 81 far 0 100 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 8892 from cnoeabs.peaks (3.56, 0.96, 20.57 ppm; 5.59 A): 1 out of 1 assignment used, quality = 0.98: HA VAL 53 + QG1 VAL 81 OK 98 98 100 100 3.1-4.6 3.2/8901=97, 8903/2.1=94...(28) Violated in 0 structures by 0.00 A. Peak 8893 from cnoeabs.peaks (2.47, 0.96, 20.57 ppm; 4.01 A): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 49 + QG1 VAL 81 OK 99 100 100 100 2.0-4.6 1.8/8897=72, 3.0/8889=59...(18) HG2 MET 82 + QG1 VAL 81 OK 98 99 100 99 3.2-4.8 7166/4.1=51, 3.4/8916=47...(19) HB VAL 53 + QG1 VAL 81 OK 89 99 90 100 4.3-5.7 2.1/8901=84, ~8905=54...(23) Violated in 0 structures by 0.00 A. Peak 8894 from cnoeabs.peaks (2.20, 0.96, 20.57 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 49 + QG1 VAL 81 OK 99 100 100 99 2.1-4.8 1.8/8130=65, 3.0/8897=57...(11) HB VAL 50 - QG1 VAL 81 far 0 87 0 - 6.1-7.3 HB VAL 78 - QG1 VAL 81 far 0 71 0 - 6.4-6.8 HB2 ARG 16 - QG1 VAL 81 far 0 83 0 - 9.5-11.7 Violated in 5 structures by 0.13 A. Peak 8895 from cnoeabs.peaks (2.11, 0.96, 20.57 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.99: HB2 MET 82 + QG1 VAL 81 OK 90 90 100 99 4.9-5.6 3.0/8890=65, 7164/4.1=61...(14) HB3 MET 82 + QG1 VAL 81 OK 88 89 100 99 4.5-5.4 3.0/8890=65, 7165/4.1=52...(14) HB2 LEU 41 - QG1 VAL 81 far 0 99 0 - 7.4-8.8 QE MET 27 - QG1 VAL 81 far 0 97 0 - 8.7-9.6 HB ILE 38 - QG1 VAL 81 far 0 100 0 - 9.1-10.5 HB3 PRO 43 - QG1 VAL 81 far 0 57 0 - 9.6-11.5 Violated in 9 structures by 0.03 A. Peak 8897 from cnoeabs.peaks (1.78, 0.96, 20.57 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: HB3 GLU 49 + QG1 VAL 81 OK 99 100 100 100 2.1-4.0 3.0/8889=60, 3.0/8894=60...(14) HB2 LYS 84 - QG1 VAL 81 lone 3 97 25 13 3.5-9.3 8553/8936=5, 4.0/8886=2...(6) QE MET 76 - QG1 VAL 81 far 0 100 0 - 7.8-9.3 HG2 PRO 11 - QG1 VAL 81 far 0 100 0 - 9.1-18.0 Violated in 1 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (1.45, 0.96, 20.57 ppm; 4.58 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 45 + QG1 VAL 81 OK 95 96 100 100 3.7-4.8 8073=69, 8070/8897=57...(17) HG3 LYS 80 + QG1 VAL 81 OK 54 100 55 99 5.7-6.9 1.8/8899=46, ~8877=42...(18) HG2 LYS 84 - QG1 VAL 81 lone 4 85 30 15 4.6-9.7 8935/8936=4, 2.9/8897=2...(5) HG3 LYS 84 - QG1 VAL 81 lone 4 85 30 15 4.5-9.9 8935/8936=4, 2.9/8897=2...(6) QB ALA 79 - QG1 VAL 81 far 0 87 0 - 6.5-6.9 QB ALA 39 - QG1 VAL 81 far 0 97 0 - 7.9-9.4 HB3 ARG 16 - QG1 VAL 81 far 0 100 0 - 8.3-10.2 Violated in 1 structures by 0.00 A. Peak 8899 from cnoeabs.peaks (1.39, 0.96, 20.57 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.97: HG2 LYS 80 + QG1 VAL 81 OK 92 98 95 99 4.8-6.3 7142/2737=47...(16) QB ALA 48 + QG1 VAL 81 OK 66 99 85 79 4.8-6.3 8122/8889=44...(5) HB3 LEU 20 - QG1 VAL 81 far 0 89 0 - 9.1-10.8 Violated in 19 structures by 0.07 A. Peak 8900 from cnoeabs.peaks (1.27, 0.96, 20.57 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 78 + QG1 VAL 81 OK 100 100 100 100 4.6-5.5 8218/8901=84...(19) HD2 LYS 51 - QG1 VAL 81 far 0 65 0 - 6.7-9.4 HD3 LYS 51 - QG1 VAL 81 far 0 68 0 - 7.4-9.7 Violated in 17 structures by 0.42 A. Peak 8901 from cnoeabs.peaks (1.16, 0.96, 20.57 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 53 + QG1 VAL 81 OK 99 99 100 100 1.9-3.3 8905/2.1=71, 8215=36...(33) QG2 THR 55 - QG1 VAL 81 far 0 95 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 8902 from cnoeabs.peaks (1.14, 1.93, 32.39 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 53 + HB VAL 81 OK 89 89 100 100 2.1-3.2 8905/2.1=76, 8901/2.1=48...(24) QG2 THR 55 - HB VAL 81 far 0 97 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8903 from cnoeabs.peaks (3.57, 0.94, 22.36 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 53 + QG2 VAL 81 OK 100 100 100 100 1.9-2.7 1769/8905=59, 8205=50...(28) HA VAL 53 - QG1 VAL 69 far 0 56 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 8904 from cnoeabs.peaks (1.68, 0.94, 22.36 ppm; 3.66 A): 3 out of 12 assignments used, quality = 0.99: QB ALA 77 + QG2 VAL 81 OK 96 97 100 99 2.6-3.1 8220/8905=51...(22) HD3 LYS 80 + QG2 VAL 81 OK 66 81 95 86 2.8-5.9 3.5/8877=36...(15) QB ALA 77 + QG1 VAL 69 OK 33 51 100 65 4.5-5.2 8805/8340=26, 8806=21...(7) HD2 LYS 84 - QG2 VAL 81 far 14 93 15 - 4.7-11.8 HD3 LYS 84 - QG2 VAL 81 far 9 92 10 - 4.3-11.6 HD2 LYS 26 - QG1 VAL 69 far 0 51 0 - 7.8-12.3 HG3 ARG 63 - QG1 VAL 69 far 0 42 0 - 8.4-10.6 HB2 LYS 26 - QG1 VAL 69 far 0 50 0 - 8.5-10.7 HD3 LYS 26 - QG1 VAL 69 far 0 50 0 - 8.9-12.5 HD3 LYS 80 - QG1 VAL 69 far 0 38 0 - 9.2-12.5 HB3 LYS 37 - QG1 VAL 69 far 0 48 0 - 9.6-11.8 HG2 ARG 31 - QG1 VAL 69 far 0 27 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8905 from cnoeabs.peaks (1.15, 0.94, 22.36 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 53 + QG2 VAL 81 OK 99 100 100 99 1.9-2.8 8215=54, 8901/2.1=53...(28) QG2 THR 55 - QG2 VAL 81 far 0 100 0 - 5.2-6.3 QG2 THR 55 - QG1 VAL 69 far 0 55 0 - 6.7-8.1 QG2 VAL 53 - QG1 VAL 69 far 0 56 0 - 6.7-8.3 HG3 ARG 16 - QG2 VAL 81 far 0 73 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8906 from cnoeabs.peaks (4.21, 0.94, 22.36 ppm; 5.09 A): 2 out of 7 assignments used, quality = 1.00: HA ALA 77 + QG2 VAL 81 OK 100 100 100 100 3.2-3.8 7134/2743=62...(15) HB THR 55 + QG2 VAL 81 OK 89 96 100 93 4.6-6.0 8288/9009=57...(8) HA SER 86 - QG2 VAL 81 far 5 100 5 - 5.0-13.9 HA ALA 77 - QG1 VAL 69 far 0 55 0 - 6.8-7.7 HA ARG 25 - QG1 VAL 69 far 0 34 0 - 7.8-9.9 HB THR 55 - QG1 VAL 69 far 0 49 0 - 7.8-9.0 HA LEU 41 - QG2 VAL 81 far 0 68 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 8907 from cnoeabs.peaks (7.69, 0.94, 22.36 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: H LYS 80 + QG2 VAL 81 OK 100 100 100 100 3.6-4.2 7131/2743=90...(14) H LEU 62 + QG1 VAL 69 OK 27 40 85 79 5.8-7.4 8485/2.1=56, 3.6/8442=25...(5) H LYS 80 - QG1 VAL 69 far 0 55 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8910 from cnoeabs.peaks (0.92, 2.09, 29.82 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.98: QG1 VAL 78 + HB2 MET 82 OK 97 97 100 100 2.9-4.7 8913/2.9=86, 8850/2.9=85...(13) QG2 VAL 81 + HB2 MET 82 OK 44 81 55 99 5.7-6.8 4.1/7164=76, ~8890=50...(13) QD1 LEU 41 - HB2 MET 82 poor 20 78 25 - 6.1-7.9 QG1 VAL 78 - HB3 GLU 13 far 0 94 0 - 7.3-12.3 QD1 LEU 41 - HB3 GLU 13 far 0 75 0 - 7.9-13.2 Violated in 0 structures by 0.00 A. Peak 8911 from cnoeabs.peaks (0.92, 2.12, 29.82 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 78 + HB3 MET 82 OK 92 92 100 100 2.3-4.3 8913/2.9=84, 8850/2.9=84...(11) QG2 VAL 81 + HB3 MET 82 OK 84 89 95 99 5.2-6.7 4.1/7165=70, ~8890=54...(12) QD1 LEU 41 - HB3 MET 82 poor 5 68 35 20 6.2-7.6 8113/2766=12, ~2786=3...(4) Violated in 0 structures by 0.00 A. Peak 8912 from cnoeabs.peaks (0.92, 2.48, 32.25 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 78 + HG2 MET 82 OK 96 97 100 100 2.0-3.4 8850=96, 8913/1.8=74...(13) QG2 VAL 81 + HG2 MET 82 OK 48 81 65 92 4.5-5.8 4.1/7166=46, ~8916=26...(13) QD1 LEU 41 - HG2 MET 82 far 0 78 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 8913 from cnoeabs.peaks (0.91, 2.71, 32.25 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 78 + HG3 MET 82 OK 100 100 100 100 2.1-3.9 8846=100, 8850/1.8=74...(20) QG2 VAL 81 - HG3 MET 82 far 6 63 10 - 4.6-6.4 QD1 LEU 41 - HG3 MET 82 far 0 92 0 - 5.6-7.3 QD1 ILE 19 - HG3 MET 82 far 0 76 0 - 9.5-11.4 Violated in 1 structures by 0.01 A. Peak 8914 from cnoeabs.peaks (1.46, 1.92, 15.70 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.92: QB ALA 45 + QE MET 82 OK 92 99 95 98 1.9-5.2 2.1/8924=56, 8069=44...(21) HG3 LYS 84 - QE MET 82 poor 14 71 20 - 2.8-8.5 QB ALA 79 - QE MET 82 far 5 96 5 - 3.2-7.0 HG2 LYS 84 - QE MET 82 lone 1 71 40 5 3.0-8.8 8935/7177=2, 7263/2764=1 QB ALA 39 - QE MET 82 far 0 89 0 - 7.2-9.2 HG3 LYS 80 - QE MET 82 far 0 99 0 - 7.4-10.2 HB3 ARG 16 - QE MET 82 far 0 100 0 - 7.6-10.8 Violated in 2 structures by 0.08 A. Peak 8915 from cnoeabs.peaks (0.91, 1.92, 15.70 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 78 + QE MET 82 OK 100 100 100 100 1.8-4.6 8850/3.4=69, 8913/3.4=69...(18) QG2 VAL 81 - QE MET 82 far 9 63 15 - 5.1-6.3 QD1 LEU 41 - QE MET 82 far 5 92 5 - 3.9-8.1 QD1 ILE 19 - QE MET 82 far 0 76 0 - 8.2-10.6 Violated in 10 structures by 0.08 A. Peak 8916 from cnoeabs.peaks (0.95, 1.92, 15.70 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.91: QG1 VAL 81 + QE MET 82 OK 91 95 100 97 3.6-5.2 8890/2792=45...(15) QG2 VAL 81 - QE MET 82 far 10 98 10 - 5.1-6.3 Violated in 16 structures by 0.13 A. Peak 8917 from cnoeabs.peaks (2.27, 1.92, 15.70 ppm; 4.18 A): 3 out of 4 assignments used, quality = 0.97: HB3 MET 42 + QE MET 82 OK 74 100 75 99 3.0-6.2 3.0/8923=62...(16) HG2 MET 42 + QE MET 82 OK 74 89 85 98 3.6-6.7 3.7/8923=54...(18) HG3 GLU 49 + QE MET 82 OK 49 100 70 70 3.5-8.8 8130/8916=43...(5) HG2 GLU 56 - QE MET 82 far 0 87 0 - 8.7-11.2 Violated in 4 structures by 0.07 A. Peak 8918 from cnoeabs.peaks (2.28, 2.71, 32.25 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 42 + HG3 MET 82 OK 94 99 95 99 2.1-6.3 8029/8846=71...(15) HB3 MET 42 + HG3 MET 82 OK 92 99 95 98 2.0-6.3 4.3/8014=53, 3.0/8922=53...(12) HG3 GLU 49 - HG3 MET 82 far 5 96 5 - 5.9-9.4 HG2 GLU 56 - HG3 MET 82 far 0 60 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 8919 from cnoeabs.peaks (3.43, 1.92, 15.70 ppm; 4.62 A): 2 out of 3 assignments used, quality = 0.97: HD3 PRO 43 + QE MET 82 OK 93 100 95 98 2.6-6.2 3.8/8923=63, 1485=38...(14) HA VAL 78 + QE MET 82 OK 59 100 60 99 3.9-6.4 3.2/8915=66...(13) HA VAL 50 - QE MET 82 far 0 100 0 - 6.6-8.2 Violated in 9 structures by 0.26 A. Peak 8920 from cnoeabs.peaks (3.43, 2.71, 32.25 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 78 + HG3 MET 82 OK 99 99 100 100 3.7-6.0 3.2/8913=91, ~8850=67...(17) HD3 PRO 43 + HG3 MET 82 OK 97 100 100 97 3.0-5.8 3.8/8922=59, 8919/3.4=46...(11) HA VAL 50 - HG3 MET 82 far 15 100 15 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 8921 from cnoeabs.peaks (3.43, 2.48, 32.25 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 78 + HG2 MET 82 OK 100 100 100 100 2.9-4.9 3.2/8850=82...(20) HD3 PRO 43 + HG2 MET 82 OK 64 100 75 86 3.6-7.1 8919/3.4=41, 8920/1.8=34...(9) HA VAL 50 - HG2 MET 82 poor 20 99 20 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 8922 from cnoeabs.peaks (4.85, 2.71, 32.25 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: HA MET 42 + HG3 MET 82 OK 100 100 100 100 2.0-4.2 8923/3.4=86...(12) Violated in 0 structures by 0.00 A. Peak 8923 from cnoeabs.peaks (4.85, 1.92, 15.70 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.96: HA MET 42 + QE MET 82 OK 96 100 100 96 2.5-4.5 8853/8915=37...(12) Violated in 7 structures by 0.05 A. Peak 8924 from cnoeabs.peaks (4.48, 1.92, 15.70 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.89: HA ALA 45 + QE MET 82 OK 89 99 95 94 2.7-7.4 2.1/8914=82, 2.9/8925=48...(5) Violated in 2 structures by 0.17 A. Peak 8925 from cnoeabs.peaks (7.41, 1.92, 15.70 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.95: H ALA 45 + QE MET 82 OK 95 100 95 100 3.7-6.5 2.9/8914=87, 2.9/8924=80...(12) H CYS 54 - QE MET 82 far 0 96 0 - 9.5-10.8 Violated in 4 structures by 0.11 A. Peak 8930 from cnoeabs.peaks (4.07, 2.15, 28.03 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.94: HA LYS 80 + HB2 GLN 83 OK 75 87 100 87 2.3-6.3 8927/4.0=66, 8931/3.0=36...(4) HA LYS 80 + HB3 GLN 83 OK 75 87 100 86 3.8-6.3 8927/4.0=66, 8931/3.0=36 HA MET 76 - HB2 GLN 83 far 0 100 0 - 7.9-12.1 HA MET 76 - HB3 GLN 83 far 0 100 0 - 8.8-12.4 Violated in 3 structures by 0.02 A. Peak 8931 from cnoeabs.peaks (4.07, 2.38, 33.71 ppm; 4.91 A): 2 out of 4 assignments used, quality = 0.72: HA LYS 80 + HG3 GLN 83 OK 48 71 85 80 2.7-7.4 8927/5.0=47, 8930/3.0=30...(5) HA LYS 80 + HG2 GLN 83 OK 46 71 80 81 2.2-6.9 8927/5.0=47, 8930/3.0=30...(5) HA MET 76 - HG3 GLN 83 far 0 99 0 - 7.5-12.6 HA MET 76 - HG2 GLN 83 far 0 99 0 - 7.9-11.3 Violated in 4 structures by 0.21 A. Peak 8933 from cnoeabs.peaks (1.47, 2.38, 33.71 ppm; 5.28 A): 3 out of 6 assignments used, quality = 0.75: QB ALA 79 + HG2 GLN 83 OK 50 100 95 52 3.7-6.9 4.5/8931=28, 8937/4.2=15...(5) QB ALA 79 + HG3 GLN 83 OK 37 100 70 53 3.8-8.1 4.5/8931=30, 8937/4.2=15...(5) HG3 LYS 80 + HG3 GLN 83 OK 22 83 60 44 4.1-9.4 3.8/8931=34, 8935/5.0=10 HG3 LYS 80 - HG2 GLN 83 poor 16 83 45 42 3.9-8.9 3.8/8931=32, 8935/5.0=10 QB ALA 45 - HG3 GLN 83 far 5 99 5 - 6.7-10.6 QB ALA 45 - HG2 GLN 83 far 0 99 0 - 7.0-10.9 Violated in 5 structures by 0.06 A. Peak 8937 from cnoeabs.peaks (1.45, 4.25, 55.96 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.69: HG3 LYS 84 + HA GLN 83 OK 34 76 60 74 3.9-6.8 4.9/7204=58, 8935/3.0=13...(5) HG2 LYS 84 + HA GLN 83 OK 34 76 60 74 3.9-7.5 4.9/7204=58, 8935/3.0=13...(5) QB ALA 79 + HA GLN 83 OK 30 93 50 65 4.5-7.2 ~8874=38, 8935/3.0=18...(6) HG3 LYS 80 - HA GLN 83 poor 8 100 25 33 5.4-8.7 8935/3.0=16, ~7177=10...(4) QB ALA 45 - HA GLN 83 far 0 99 0 - 7.6-9.4 Violated in 5 structures by 0.03 A. Peak 8939 from cnoeabs.peaks (4.36, 4.66, 54.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.91: HA LYS 84 + HA ASP 85 OK 91 98 100 93 4.3-4.4 7223/3.0=77, ~7225=28...(5) HB3 SER 46 - HA ASP 85 far 0 100 0 - 9.6-21.2 Violated in 20 structures by 0.32 A. Peak 8940 from cnoeabs.peaks (1.54, 1.95, 27.19 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 8948 from cnoeabs.peaks (2.91, 2.76, 40.31 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.76: HB3 ASP 73 + HB2 PHE 74 OK 76 93 100 82 4.0-4.3 7023/7025=41...(8) HE3 LYS 37 - HB2 PHE 74 far 0 100 0 - 7.0-10.5 HB2 CYS 54 - HB2 PHE 74 far 0 100 0 - 7.0-9.5 HB2 HIS 68 - HB2 PHE 74 far 0 89 0 - 9.2-11.2 HB3 HIS 68 - HB2 PHE 74 far 0 87 0 - 9.5-12.6 Violated in 20 structures by 0.23 A. Peak 8951 from cnoeabs.peaks (7.33, 3.06, 42.51 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HE ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8952 from cnoeabs.peaks (7.33, 3.21, 42.51 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HE ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8957 from cnoeabs.peaks (3.56, 2.96, 44.65 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.94: * HA GLU 13 + HD2 ARG 16 OK 94 100 100 94 2.0-5.2 104/3.5=58, 8962/3.0=50...(6) Violated in 3 structures by 0.04 A. Peak 8958 from cnoeabs.peaks (7.79, 7.80, 138.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 23 + HE1 HIS 23 OK 100 100 - 100 Peak 8959 from cnoeabs.peaks (1.50, 4.42, 62.65 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 15 + HA PRO 11 OK 99 100 100 100 2.0-4.1 8963=90, 8703/2.3=74...(4) Violated in 5 structures by 0.03 A. Peak 8960 from cnoeabs.peaks (8.11, 3.36, 37.54 ppm; 6.50 A): 2 out of 2 assignments used, quality = 0.90: H GLU 14 + HB2 ASN 12 OK 77 81 100 95 2.5-5.8 4.6/6040=91, 4.4/7253=22...(5) H ALA 15 + HB2 ASN 12 OK 59 60 100 98 2.3-5.8 ~81=72, 6069/6040=57...(7) Violated in 0 structures by 0.00 A. Peak 8962 from cnoeabs.peaks (2.14, 3.56, 61.09 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.98: HG2 ARG 16 + HA GLU 13 OK 98 100 100 98 2.6-5.5 3.0/8957=61, 3.0/104=61...(7) HB3 LEU 17 + HA GLU 13 OK 31 71 60 73 4.9-7.2 4.0/6099=35...(7) Violated in 2 structures by 0.08 A. Peak 8963 from cnoeabs.peaks (4.42, 1.51, 18.34 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 11 + QB ALA 15 OK 100 100 100 100 2.0-4.1 8959=100, 2.3/8703=79...(4) Violated in 1 structures by 0.00 A. Peak 8964 from cnoeabs.peaks (1.44, 3.95, 57.76 ppm; 3.63 A): 3 out of 9 assignments used, quality = 1.00: QB ALA 39 + HA LEU 17 OK 99 100 100 99 1.9-2.5 8965/3.0=51, 8966/3.0=47...(29) HB3 ARG 16 + HA LEU 17 OK 82 95 90 96 4.8-5.2 ~6105=34, 6106/3.0=29...(23) QB ALA 39 + HA LYS 37 OK 76 84 95 95 4.6-5.2 6525/6520=40...(14) HG LEU 35 - HA LEU 17 far 0 78 0 - 6.8-8.9 QB ALA 45 - HA LEU 17 far 0 78 0 - 7.2-9.1 HG LEU 35 - HA LYS 37 far 0 59 0 - 8.6-9.5 HB3 ARG 16 - HA LYS 37 far 0 75 0 - 9.7-12.0 QB ALA 79 - HA LYS 37 far 0 46 0 - 9.8-12.3 QB ALA 45 - HA LYS 37 far 0 59 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8965 from cnoeabs.peaks (1.44, 1.17, 40.84 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 39 + HB2 LEU 17 OK 99 100 100 99 2.0-3.0 8966/1.8=70, 7941=55...(15) HB3 ARG 16 - HB2 LEU 17 far 0 97 0 - 5.9-6.3 HG LEU 35 - HB2 LEU 17 far 0 71 0 - 7.4-9.5 QB ALA 45 - HB2 LEU 17 far 0 85 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 8966 from cnoeabs.peaks (1.45, 2.17, 40.84 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 39 + HB3 LEU 17 OK 98 99 100 99 3.3-4.2 8965/1.8=80, 8967/3.1=51...(15) HB3 ARG 16 - HB3 LEU 17 far 0 99 0 - 6.1-6.5 HG LEU 35 - HB3 LEU 17 far 0 60 0 - 8.2-10.0 QB ALA 45 - HB3 LEU 17 far 0 92 0 - 8.8-11.0 Violated in 1 structures by 0.01 A. Peak 8967 from cnoeabs.peaks (1.45, 0.74, 23.19 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 39 + QD1 LEU 17 OK 95 99 100 97 1.7-3.1 8965/3.1=38, 8966/3.1=36...(23) HG LEU 35 + QD1 LEU 17 OK 41 60 70 98 3.8-5.3 3.0/7320=48, 2.1/7328=45...(17) HB3 ARG 16 - QD1 LEU 17 far 0 99 0 - 6.3-6.8 QB ALA 45 - QD1 LEU 17 far 0 92 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 8968 from cnoeabs.peaks (3.89, 0.74, 23.19 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.96: HA GLU 14 + QD1 LEU 17 OK 89 100 90 99 4.2-5.8 7962/2.1=75, 143/3.1=74...(10) HA LEU 20 + QD1 LEU 17 OK 65 100 70 93 5.0-6.4 3.6/7349=47, 3.0/7323=35...(13) HA GLU 40 - QD1 LEU 17 far 0 83 0 - 5.8-7.4 Violated in 19 structures by 0.42 A. Peak 8969 from cnoeabs.peaks (3.89, 0.85, 25.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 14 + QD2 LEU 17 OK 100 100 100 100 2.6-4.2 7962=100, 143/3.1=79...(15) HA GLU 40 - QD2 LEU 17 far 4 83 5 - 5.8-8.2 HA LEU 20 - QD2 LEU 17 far 0 100 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (1.57, 0.72, 26.09 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 35 + QD1 LEU 20 OK 98 99 100 99 2.5-3.9 7780=50, 3.1/7439=45...(35) HG3 LYS 21 + QD1 LEU 20 OK 74 89 95 88 4.3-5.8 8971/2.1=24, 6189/4.7=21...(23) HD2 LYS 37 - QD1 LEU 20 far 0 95 0 - 5.7-8.5 HB3 LEU 29 - QD1 LEU 20 far 0 85 0 - 8.4-10.2 Violated in 7 structures by 0.02 A. Peak 8971 from cnoeabs.peaks (1.57, 0.76, 24.99 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 35 + QD2 LEU 20 OK 97 97 100 99 2.8-4.5 3.1/7438=57, 8970/2.1=45...(31) HG3 LYS 21 + QD2 LEU 20 OK 66 83 90 89 4.5-6.3 8970/2.1=34, 6189/4.7=25...(19) HD2 LYS 37 - QD2 LEU 20 far 0 90 0 - 6.0-8.0 HB3 LEU 29 - QD2 LEU 20 far 0 78 0 - 7.7-8.9 Violated in 11 structures by 0.05 A. Peak 8972 from cnoeabs.peaks (1.17, 0.72, 26.09 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 17 + QD1 LEU 20 OK 100 100 100 100 3.4-4.9 3.0/7446=58...(29) QG2 VAL 53 + QD1 LEU 20 OK 97 97 100 100 3.4-5.1 8973/2.1=88...(18) QG2 THR 55 - QD1 LEU 20 far 0 89 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 8973 from cnoeabs.peaks (1.16, 0.76, 24.99 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.97: QG2 VAL 53 + QD2 LEU 20 OK 97 99 100 98 2.9-4.1 8019/7424=49...(24) QG2 THR 55 - HG2 LYS 51 far 6 57 10 - 4.9-9.1 HB2 LEU 17 - QD2 LEU 20 far 5 100 5 - 5.3-7.2 QG2 THR 55 - HG3 LYS 51 far 3 57 5 - 5.3-9.4 QG2 VAL 53 - HG3 LYS 51 far 0 64 0 - 5.8-7.7 QG2 VAL 53 - HG2 LYS 51 far 0 64 0 - 6.2-8.1 QG2 THR 55 - QD2 LEU 20 far 0 93 0 - 7.4-8.7 Violated in 9 structures by 0.05 A. Peak 8974 from cnoeabs.peaks (3.95, 1.62, 26.34 ppm; 5.65 A): 5 out of 13 assignments used, quality = 1.00: HA LEU 17 + HG LEU 20 OK 100 100 100 100 3.8-5.1 386/3.0=92, 395/3.0=75...(24) HA ARG 16 + HG LEU 20 OK 88 92 100 95 5.6-7.1 7316/5.3=35...(15) HA LYS 37 + HG12 ILE 38 OK 79 80 100 98 5.2-5.5 3.6/1310=62, 3.0/7419=42...(17) HA CYS 54 + HG LEU 20 OK 75 98 90 85 4.9-7.4 8266/2.1=37, ~8271=35...(8) HA LEU 17 + HG3 LYS 21 OK 32 35 100 91 4.7-6.2 7350/4.7=63, 3.9/7326=31...(10) HA GLU 72 - HG12 ILE 38 far 4 83 5 - 6.9-8.1 HA LEU 17 - HG12 ILE 38 far 0 84 0 - 7.4-8.3 HA ARG 16 - HG3 LYS 21 far 0 28 0 - 8.0-10.0 HA CYS 54 - HG12 ILE 38 far 0 80 0 - 8.0-9.9 HA CYS 54 - HG3 LYS 21 far 0 32 0 - 8.4-10.3 HA GLU 49 - HG LEU 20 far 0 99 0 - 8.5-9.3 HA LYS 37 - HG LEU 20 far 0 98 0 - 9.0-10.9 HA LYS 37 - HG3 LYS 21 far 0 32 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 8975 from cnoeabs.peaks (5.26, 3.62, 60.09 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.86: HG SER 24 + HA LYS 21 OK 86 97 100 88 2.0-4.4 2.8/615=43, 7802/7458=36...(7) Violated in 2 structures by 0.04 A. Peak 8976 from cnoeabs.peaks (4.74, 2.13, 35.33 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: HA SER 24 + HB2 MET 27 OK 99 100 100 99 2.0-3.0 8979/2.8=91, 8978/835=48...(11) HA LEU 29 + HB2 MET 27 OK 81 95 90 95 5.9-6.7 4.3/7577=58, 8978/835=44...(7) Violated in 0 structures by 0.00 A. Peak 8977 from cnoeabs.peaks (4.74, 2.03, 35.33 ppm; 5.09 A): 2 out of 2 assignments used, quality = 1.00: HA SER 24 + HB3 MET 27 OK 98 100 100 99 3.4-4.3 8979/2.8=86, 8978/815=44...(9) HA LEU 29 + HB3 MET 27 OK 84 99 100 85 4.9-5.4 3.9/7579=41, 8978/815=40...(5) Violated in 0 structures by 0.00 A. Peak 8978 from cnoeabs.peaks (4.74, 2.10, 17.36 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.99: HA SER 24 + QE MET 27 OK 94 100 100 94 2.0-3.2 8979/3.3=59, 3.0/7518=35...(11) HA LEU 29 + QE MET 27 OK 85 97 100 88 4.7-5.2 3.9/7627=36...(9) HB THR 70 - QE MET 27 far 0 63 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 8979 from cnoeabs.peaks (4.73, 2.54, 31.84 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.81: HA SER 24 + HG3 MET 27 OK 81 99 100 81 4.0-5.1 8978/3.3=24, 8976/2.8=19...(15) HA SER 24 - HG2 MET 27 poor 20 99 20 - 4.3-6.0 HA LEU 29 - HG2 MET 27 far 0 88 0 - 6.6-7.9 HA LEU 29 - HG3 MET 27 far 0 89 0 - 6.6-8.3 HA SER 24 - HG2 MET 59 far 0 98 0 - 9.4-15.1 Violated in 20 structures by 0.87 A. Peak 8981 from cnoeabs.peaks (1.51, 0.60, 25.39 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.84: HG LEU 17 + QD1 LEU 35 OK 84 89 95 100 3.5-5.9 2.1/7784=86, 2.1/7328=76...(18) HG13 ILE 33 - QD1 LEU 35 poor 20 100 20 - 4.4-6.9 QB ALA 15 - QD1 LEU 35 far 0 100 0 - 8.6-10.2 Violated in 13 structures by 0.53 A. Peak 8982 from cnoeabs.peaks (1.51, 0.07, 20.80 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.93: HG13 ILE 33 + QD2 LEU 35 OK 90 100 90 100 3.5-6.6 7745=90, 2.1/7793=84...(17) HG LEU 17 + QD2 LEU 35 OK 29 83 35 100 4.2-7.3 8981/2.1=80, 2.1/7329=75...(15) HG3 ARG 36 - QD2 LEU 35 far 9 60 15 - 5.6-8.0 HG2 ARG 36 - QD2 LEU 35 far 3 60 5 - 6.0-8.4 QB ALA 15 - QD2 LEU 35 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8983 from cnoeabs.peaks (1.00, 0.07, 20.80 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 35 OK 99 100 100 99 2.5-4.9 7639/2.1=65, 2.1/7643=53...(21) HG13 ILE 38 + QD2 LEU 35 OK 96 97 100 99 2.1-3.5 2.1/7912=51, 3.1/7911=40...(21) QG1 VAL 50 - QD2 LEU 35 poor 20 99 20 - 4.8-6.6 QG2 VAL 69 - QD2 LEU 35 far 0 68 0 - 5.3-6.7 QG2 ILE 19 - QD2 LEU 35 far 0 100 0 - 5.9-8.1 HG13 ILE 22 - QD2 LEU 35 far 0 99 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 8984 from cnoeabs.peaks (1.00, 0.60, 25.39 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + QD1 LEU 35 OK 99 100 100 99 2.0-4.5 7639=87, 8983/2.1=34...(21) HG13 ILE 38 + QD1 LEU 35 OK 66 97 70 97 3.3-5.7 7914/2.1=39, ~7912=33...(20) QG1 VAL 50 - QD1 LEU 35 far 15 99 15 - 4.5-6.9 QG2 ILE 19 - QD1 LEU 35 far 0 100 0 - 5.6-7.4 QG2 VAL 69 - QD1 LEU 35 far 0 68 0 - 6.0-7.2 HG13 ILE 22 - QD1 LEU 35 far 0 99 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (2.04, 1.61, 28.90 ppm; 4.88 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 41 + HD3 LYS 37 OK 100 100 100 100 2.0-3.3 2.1/7980=49, ~7986=48...(19) HG LEU 41 + HD2 LYS 37 OK 75 75 100 99 2.9-4.6 ~7986=48, 2.1/7980=37...(16) HB3 GLU 40 + HD3 LYS 37 OK 59 100 75 79 4.1-7.3 1358/4.8=56, 1.8/7956=51 HB3 GLU 40 - HD2 LYS 37 poor 15 76 20 - 2.9-8.0 HB2 GLU 72 - HD2 LYS 37 far 0 68 0 - 8.5-12.5 HB2 GLU 72 - HD3 LYS 37 far 0 96 0 - 9.1-11.5 HG2 PRO 43 - HD3 LYS 37 far 0 71 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (2.84, 1.66, 32.01 ppm; 6.44 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 37 + HB3 LYS 37 OK 99 99 100 100 2.9-5.1 4.8=100 HE2 LYS 37 + HB2 LYS 37 OK 99 99 100 100 2.6-4.6 4.8=100 HG3 MET 42 - HB3 LYS 37 far 0 85 0 - 8.7-11.0 HG3 MET 42 - HB2 LYS 37 far 0 84 0 - 8.9-11.5 HG3 MET 42 - HB2 LYS 51 far 0 44 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 8987 from cnoeabs.peaks (1.67, 0.57, 10.58 ppm; 3.97 A): 3 out of 4 assignments used, quality = 1.00: HB3 LYS 37 + QD1 ILE 38 OK 97 100 100 97 3.2-5.4 4.1/6499=49...(19) HB2 LYS 37 + QD1 ILE 38 OK 96 100 100 96 4.4-5.2 4.1/6499=49, 3.0/7899=30...(18) QB ALA 77 + QD1 ILE 38 OK 81 100 90 90 4.8-5.6 8809/8860=40...(9) HD2 LYS 84 - QD1 ILE 38 far 0 100 0 - 8.9-16.8 Violated in 8 structures by 0.05 A. Peak 8988 from cnoeabs.peaks (2.03, 3.62, 62.02 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.98: HG LEU 41 + HA ILE 38 OK 98 98 100 100 2.0-3.6 2.1/7977=79, 7987=58...(15) HB3 GLU 40 - HA ILE 38 poor 20 99 20 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 8989 from cnoeabs.peaks (2.15, 1.44, 17.36 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.99: HG2 ARG 16 + QB ALA 39 OK 95 98 100 97 2.0-4.5 3.9/7922=44...(13) HB3 LEU 17 + QB ALA 39 OK 80 81 100 100 3.3-4.2 1.8/8965=79, 8966=76...(15) HB3 MET 82 - QB ALA 79 poor 19 35 55 - 4.1-6.3 HB3 GLN 83 - QB ALA 79 poor 14 57 25 - 4.4-7.5 HB2 GLN 83 - QB ALA 79 poor 10 57 35 50 3.9-7.5 8930/4.5=16, 3.0/8937=13...(7) HB3 MET 82 - QB ALA 39 far 0 73 0 - 9.2-10.4 HB3 MET 59 - QB ALA 79 far 0 56 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (1.46, 0.99, 22.95 ppm; 4.81 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 45 + QG1 VAL 50 OK 100 100 100 100 3.4-5.8 8072/2.1=98, 8080/3.9=59...(5) HB3 ARG 16 + QG1 VAL 50 OK 98 99 100 99 3.2-4.9 3.0/8151=50, ~8155=44...(23) QB ALA 39 + QG1 VAL 50 OK 66 81 100 82 3.4-5.2 2.9/6512=27...(17) QB ALA 79 - QG1 VAL 50 far 0 99 0 - 8.8-10.2 HG3 LYS 84 - QG1 VAL 50 far 0 60 0 - 9.2-15.0 HG2 LYS 84 - QG1 VAL 50 far 0 60 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 8991 from cnoeabs.peaks (2.53, 3.88, 58.32 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 59 + HA GLU 56 OK 100 100 100 100 2.0-5.4 3.0/1840=76, 1.8/8992=73...(15) HG3 GLU 64 - HA GLU 56 far 0 93 0 - 8.8-12.4 HG3 MET 27 - HA GLU 56 far 0 100 0 - 8.8-10.4 HG2 MET 27 - HA GLU 56 far 0 100 0 - 8.9-10.8 HG3 MET 76 - HA GLU 56 far 0 100 0 - 9.3-11.4 Violated in 4 structures by 0.15 A. Peak 8992 from cnoeabs.peaks (2.58, 3.88, 58.32 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: HG3 MET 59 + HA GLU 56 OK 98 98 100 100 1.9-4.3 8388=81, 1.8/8991=81...(13) Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (7.29, 1.82, 27.88 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.85: HE ARG 63 + HG2 ARG 63 OK 85 85 100 100 2.1-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 8994 from cnoeabs.peaks (7.28, 1.98, 29.98 ppm; 5.43 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 63 + HB3 ARG 63 OK 97 97 100 100 3.2-4.8 4.7=100 HE ARG 63 + HB2 ARG 63 OK 97 97 100 100 2.7-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 8995 from cnoeabs.peaks (7.27, 3.09, 43.54 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 63 + HD2 ARG 63 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8996 from cnoeabs.peaks (7.39, 2.39, 29.77 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.98: HE ARG 66 + HB2 GLU 64 OK 98 98 100 100 3.5-5.8 8522=97, 8997/1.8=83...(11) Violated in 10 structures by 0.36 A. Peak 8997 from cnoeabs.peaks (7.39, 1.86, 29.77 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.68: HE ARG 66 + HB3 GLU 64 OK 68 98 70 99 3.6-6.2 8522/1.8=79, 8521/3.0=46...(13) H GLY 58 - HB3 GLU 64 far 0 60 0 - 9.2-10.4 Violated in 17 structures by 0.89 A. Peak 8998 from cnoeabs.peaks (1.39, 1.87, 33.29 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 61 + HB3 ARG 66 OK 99 100 100 99 2.0-3.9 8999/1.8=69, 2.1/8545=48...(16) HG2 LYS 80 - HB3 LYS 84 poor 14 68 20 - 3.3-11.8 QB ALA 48 - HB3 LYS 84 far 0 58 0 - 8.5-15.4 Violated in 3 structures by 0.02 A. Peak 8999 from cnoeabs.peaks (1.39, 1.79, 33.29 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 61 + HB2 ARG 66 OK 100 100 100 100 2.0-4.8 8998/1.8=78, 2.1/8544=52...(16) HG2 LYS 80 - HB2 LYS 84 poor 15 59 25 - 3.9-11.6 QB ALA 48 - HB2 LYS 84 far 0 49 0 - 8.6-15.3 Violated in 3 structures by 0.14 A. Peak 9000 from cnoeabs.peaks (4.75, 1.94, 32.83 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 29 + HB VAL 69 OK 96 100 100 96 2.0-3.1 9001/6942=65...(10) HA SER 24 - HB VAL 69 far 0 96 0 - 5.8-6.9 HB THR 70 - HB VAL 69 far 0 89 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 9002 from cnoeabs.peaks (4.75, 0.97, 21.93 ppm; 4.90 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 29 + QG2 VAL 69 OK 100 100 100 100 3.1-3.6 9000/2.1=91...(12) HA SER 24 + QG2 VAL 69 OK 67 92 100 73 4.9-5.9 8978/8608=24...(11) HB THR 70 - QG2 VAL 69 far 0 93 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 9003 from cnoeabs.peaks (4.76, 0.95, 22.71 ppm; 4.60 A): 3 out of 4 assignments used, quality = 1.00: HA LEU 29 + QG1 VAL 69 OK 94 97 100 98 3.4-4.7 9000/2.1=80, 9001/4.0=62...(10) HB THR 70 + QG1 VAL 69 OK 92 99 100 92 5.2-5.7 3.9/2333=68, ~8652=36...(7) HA SER 24 + QG1 VAL 69 OK 27 78 55 63 5.0-6.6 9002/2.1=27...(7) HA HIS 4 - QG2 VAL 81 far 0 45 0 - 6.7-28.6 Violated in 0 structures by 0.00 A. Peak 9004 from cnoeabs.peaks (1.94, 2.47, 31.52 ppm; 3.71 A): 2 out of 14 assignments used, quality = 0.69: QE MET 42 + HB VAL 53 OK 51 54 100 94 2.4-3.9 8019/2.1=49, 8015=27...(23) HG2 GLU 75 + HG3 GLN 71 OK 38 65 65 88 3.2-7.1 1.8/9008=52, 9007=34...(10) HB VAL 81 - HB VAL 53 far 14 93 15 - 4.8-6.1 HB2 GLU 56 - HB VAL 53 far 0 81 0 - 6.3-7.9 QE MET 82 - HB VAL 53 far 0 84 0 - 7.6-9.2 HB3 LYS 80 - HB VAL 53 far 0 92 0 - 8.1-9.5 HB3 ARG 36 - HG3 GLN 71 far 0 96 0 - 8.2-9.9 QE MET 59 - HB VAL 53 far 0 94 0 - 8.3-11.6 HB VAL 69 - HG3 GLN 71 far 0 100 0 - 8.8-11.0 QE MET 42 - HG3 GLN 71 far 0 63 0 - 9.2-11.6 HB VAL 69 - HB VAL 53 far 0 93 0 - 9.4-12.3 HG2 GLU 75 - HB VAL 53 far 0 57 0 - 9.7-11.2 QE MET 82 - HG3 GLN 71 far 0 93 0 - 9.9-16.0 HG3 PRO 11 - HB VAL 53 far 0 88 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (4.05, 7.15, 128.39 ppm; 5.67 A): 2 out of 4 assignments used, quality = 0.96: HB3 SER 24 + HZ PHE 74 OK 90 98 100 92 2.0-4.4 7624/8763=34, 626=34...(9) HA PHE 74 + HZ PHE 74 OK 59 71 100 84 5.6-5.7 7.2=49, 8749/8352=21...(10) HA ILE 33 - HZ PHE 74 far 0 83 0 - 8.8-10.5 HA THR 30 - HZ PHE 74 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 9006 from cnoeabs.peaks (3.95, 7.24, 131.30 ppm; 6.26 A): 2 out of 5 assignments used, quality = 0.98: HA CYS 54 + QE PHE 74 OK 97 97 100 100 2.0-3.7 8255=97, 8263/7564=93...(12) HA LEU 17 + QE PHE 74 OK 28 100 55 52 6.9-8.2 7446/7418=32...(3) HA GLU 72 - QE PHE 74 far 0 100 0 - 8.9-9.6 HA GLU 49 - QE PHE 74 far 0 98 0 - 9.4-10.7 HA ARG 16 - QE PHE 74 far 0 93 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 9007 from cnoeabs.peaks (2.47, 1.96, 37.45 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.78: HG3 GLN 71 + HG2 GLU 75 OK 78 100 80 98 3.2-7.1 9008/1.8=81...(10) HB VAL 53 - HG2 GLU 75 far 0 100 0 - 9.7-11.2 HG2 MET 82 - HG2 GLU 75 far 0 97 0 - 9.7-12.4 Violated in 8 structures by 0.59 A. Peak 9008 from cnoeabs.peaks (2.47, 2.57, 37.45 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.97: HG3 GLN 71 + HG3 GLU 75 OK 97 100 100 97 2.6-5.9 9007/1.8=75, 1.8/8784=52...(8) HG2 MET 82 - HG3 GLU 75 far 0 95 0 - 9.8-13.4 HB VAL 53 - HG3 GLU 75 far 0 100 0 - 9.8-11.8 Violated in 15 structures by 0.55 A. Peak 9009 from cnoeabs.peaks (2.25, 0.94, 22.36 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 56 + QG2 VAL 81 OK 98 100 100 98 2.0-4.2 8321=51, 1.8/8320=37...(17) HB VAL 78 - QG2 VAL 81 far 4 85 5 - 5.0-6.1 HG3 GLU 49 - QG2 VAL 81 far 4 78 5 - 4.8-8.1 HB3 MET 42 - QG2 VAL 81 far 0 65 0 - 6.1-8.9 HG2 GLN 71 - QG1 VAL 69 far 0 46 0 - 6.7-7.6 HB VAL 50 - QG2 VAL 81 far 0 68 0 - 7.2-8.1 HG2 GLU 56 - QG1 VAL 69 far 0 55 0 - 7.9-9.4 HB VAL 78 - QG1 VAL 69 far 0 41 0 - 8.5-9.4 HB VAL 50 - QG1 VAL 69 far 0 31 0 - 9.8-12.3 Violated in 1 structures by 0.03 A. Peak 9010 from cnoeabs.peaks (2.25, 0.96, 20.57 ppm; 4.18 A): 3 out of 6 assignments used, quality = 0.99: HG2 GLU 56 + QG1 VAL 81 OK 95 100 95 100 4.1-6.5 9009/2.1=87, 1.8/9012=63...(19) HG3 GLU 49 + QG1 VAL 81 OK 80 85 95 100 2.5-5.7 1.8/8894=81, 8130=72...(13) HB3 MET 42 + QG1 VAL 81 OK 22 73 45 67 4.9-7.8 4.3/8021=33...(9) HB VAL 50 - QG1 VAL 81 far 0 60 0 - 6.1-7.3 HB VAL 78 - QG1 VAL 81 far 0 78 0 - 6.4-6.8 HB2 ARG 16 - QG1 VAL 81 far 0 65 0 - 9.5-11.7 Violated in 7 structures by 0.04 A. Peak 9011 from cnoeabs.peaks (2.06, 0.94, 22.36 ppm; 3.44 A): 2 out of 9 assignments used, quality = 0.99: HB2 LYS 80 + QG2 VAL 81 OK 93 99 100 94 2.9-4.8 8877=41, 2645/2743=35...(16) HG3 GLU 56 + QG2 VAL 81 OK 92 93 100 99 2.4-3.1 1.8/9009=70, 8320=41...(19) HB3 MET 27 - QG1 VAL 69 poor 15 33 45 - 4.0-5.2 HB2 GLU 72 - QG1 VAL 69 far 0 55 0 - 6.2-7.3 HG3 GLU 56 - QG1 VAL 69 far 0 47 0 - 8.1-9.4 HB3 LYS 26 - QG1 VAL 69 far 0 55 0 - 8.7-10.9 HG LEU 41 - QG2 VAL 81 far 0 93 0 - 9.0-10.3 HB3 ARG 25 - QG1 VAL 69 far 0 38 0 - 9.5-11.3 HB2 LYS 80 - QG1 VAL 69 far 0 54 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 9012 from cnoeabs.peaks (2.06, 0.96, 20.57 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.89: HG3 GLU 56 + QG1 VAL 81 OK 89 89 100 100 4.6-5.4 ~9009=73, 8320/2.1=48...(19) HB2 LYS 80 - QG1 VAL 81 far 5 97 5 - 5.3-6.8 HG2 PRO 43 - QG1 VAL 81 far 0 100 0 - 8.4-10.7 HG LEU 41 - QG1 VAL 81 far 0 89 0 - 9.6-10.7 HB3 PRO 43 - QG1 VAL 81 far 0 87 0 - 9.6-11.5 Violated in 19 structures by 0.15 A. Peak 9015 from cnoeabs.peaks (1.64, 3.94, 60.14 ppm; 4.92 A): 1 out of 11 assignments used, quality = 0.21: HB3 MET 76 + HA GLU 72 OK 21 92 30 77 6.2-7.7 2539/8716=48...(4) HG LEU 20 - HA ARG 16 poor 16 65 25 - 5.6-7.1 HG12 ILE 38 - HA GLU 72 far 0 73 0 - 6.9-8.1 QB ALA 77 - HA GLU 72 far 0 73 0 - 7.3-7.7 HD2 LYS 21 - HA ARG 16 far 0 77 0 - 7.4-8.5 HB2 LYS 51 - HA ARG 16 far 0 88 0 - 7.8-11.3 HB3 LYS 37 - HA GLU 72 far 0 81 0 - 7.9-10.4 HD3 LYS 21 - HA ARG 16 far 0 77 0 - 8.2-10.1 HG12 ILE 22 - HA ARG 16 far 0 76 0 - 8.3-10.0 HB2 LYS 37 - HA GLU 72 far 0 73 0 - 8.9-10.3 HG3 ARG 66 - HA GLU 72 far 0 93 0 - 9.9-13.6 Violated in 20 structures by 1.77 A. Peak 9016 from cnoeabs.peaks (0.89, 2.22, 30.46 ppm; 4.63 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 19 + HB2 ARG 16 OK 100 100 100 100 3.5-4.7 8719/3.0=77, 7391=49...(22) QD1 ILE 19 + HB VAL 50 OK 62 62 100 100 2.5-4.0 349/7387=73...(20) QG1 VAL 78 - HB VAL 50 far 0 46 0 - 7.2-8.6 QG1 VAL 78 - HB2 ARG 16 far 0 85 0 - 7.7-10.2 QD1 LEU 41 - HB2 ARG 16 far 0 99 0 - 9.1-11.5 QD1 LEU 41 - HB VAL 50 far 0 59 0 - 9.6-10.8 QD2 LEU 41 - HB2 ARG 16 far 0 85 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 9017 from cnoeabs.peaks (1.73, 7.16, 120.71 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 22 + HD2 HIS 23 OK 100 100 100 100 3.7-5.6 9058/7379=93...(9) Violated in 0 structures by 0.00 A. Peak 9018 from cnoeabs.peaks (8.15, 7.16, 120.71 ppm; 6.50 A): 3 out of 4 assignments used, quality = 1.00: H HIS 23 + HD2 HIS 23 OK 98 98 100 100 3.3-4.3 6.0=100 H SER 24 + HD2 HIS 23 OK 82 85 100 96 5.5-6.2 3.6/588=45, 4.6/6234=43...(11) H VAL 53 + HD2 HIS 23 OK 63 81 100 78 5.7-7.6 6683/8179=56...(8) H ALA 39 - HD2 HIS 23 far 0 81 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 9019 from cnoeabs.peaks (4.80, 4.12, 69.70 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.89: HA THR 70 + HB THR 30 OK 89 97 100 92 2.0-4.1 9013/915=56, 3.6/7677=30...(12) HA ASN 34 - HB THR 30 far 0 93 0 - 8.8-10.5 Violated in 1 structures by 0.02 A. Peak 9020 from cnoeabs.peaks (0.67, 1.28, 21.66 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 33 + QG2 THR 30 OK 99 99 100 100 3.2-4.7 7736=98, 6395/7733=95...(29) QG2 ILE 33 + QG2 THR 70 OK 79 83 100 95 5.9-7.0 3.2/7748=46, 3.3/7654=40...(9) Violated in 0 structures by 0.00 A. Peak 9022 from cnoeabs.peaks (2.19, 1.54, 27.23 ppm; 5.06 A): 5 out of 8 assignments used, quality = 0.95: HB3 LEU 17 + HG2 ARG 36 OK 56 65 85 100 5.1-8.4 ~7325=43, ~7322=43...(17) HG2 GLU 40 + HG2 ARG 36 OK 50 98 55 92 3.7-9.2 1.8/7951=56, 7953=41...(6) HG2 GLU 40 + HG3 ARG 36 OK 40 98 45 90 3.2-9.2 ~7951=43, 7953/1.8=37...(6) HB2 GLU 40 + HG2 ARG 36 OK 38 98 45 87 4.5-9.6 3.0/7951=47, 4.0/7958=34...(6) HB3 LEU 17 + HG3 ARG 36 OK 36 65 55 100 4.5-8.0 ~7325=43, ~7322=43...(17) HB2 GLU 40 - HG3 ARG 36 poor 20 98 20 - 4.2-9.8 HB2 ARG 16 - HG3 ARG 36 far 0 60 0 - 8.2-13.4 HB2 ARG 16 - HG2 ARG 36 far 0 60 0 - 8.3-12.9 Violated in 6 structures by 0.14 A. Peak 9023 from cnoeabs.peaks (2.42, 1.54, 27.23 ppm; 5.04 A): 4 out of 4 assignments used, quality = 0.93: HG3 GLU 40 + HG2 ARG 36 OK 65 99 70 94 3.6-8.1 7951=63, 1.8/7953=38...(7) HB2 GLU 64 + HG3 ARG 65 OK 48 61 95 83 5.8-6.5 4.4/6887=34, 8506/4.8=32...(7) HG3 GLU 40 + HG3 ARG 36 OK 45 99 50 91 4.0-8.1 7951/1.8=55, 7951=36...(6) HB2 GLU 64 + HG2 ARG 65 OK 30 60 60 83 5.0-7.0 4.4/6887=34, 8506/4.8=32...(7) Violated in 1 structures by 0.01 A. Peak 9024 from cnoeabs.peaks (1.45, 2.20, 37.63 ppm; 6.50 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 45 + HG2 GLU 49 OK 99 99 100 100 2.1-4.8 8125/3.0=99, 8070/3.0=98...(13) HG2 LYS 84 - HG2 GLU 49 far 8 76 10 - 7.6-12.7 HB3 ARG 16 - HG2 GLU 49 far 5 100 5 - 7.7-10.9 HG3 LYS 84 - HG2 GLU 49 far 4 76 5 - 7.0-12.6 HG3 LYS 80 - HG2 GLU 49 far 0 100 0 - 8.6-13.3 QB ALA 39 - HG2 GLU 49 far 0 92 0 - 9.0-11.5 QB ALA 79 - HG2 GLU 49 far 0 93 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (9.31, 2.20, 37.63 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.93: H SER 46 + HG2 GLU 49 OK 93 93 100 100 1.9-4.7 8138/3.0=98, 8084/3.0=92...(6) Violated in 0 structures by 0.00 A. Peak 9026 from cnoeabs.peaks (9.33, 2.27, 37.63 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.99: H SER 46 + HG3 GLU 49 OK 99 99 100 100 1.9-4.4 8086/3.0=99, 8084/3.0=98...(8) Violated in 0 structures by 0.00 A. Peak 9027 from cnoeabs.peaks (3.18, 4.01, 55.41 ppm; 6.50 A): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + HA ALA 61 OK 97 97 100 100 2.5-6.3 3.7/8443=94, 2.9/8518=94...(17) HD3 ARG 65 + HA ALA 61 OK 77 98 95 83 6.7-8.9 6899/8542=39...(7) HD3 ARG 63 + HA ALA 61 OK 54 97 65 87 7.4-8.5 5.5/8431=64, 3.0/2067=29...(5) Violated in 0 structures by 0.00 A. Peak 9028 from cnoeabs.peaks (3.34, 4.01, 55.41 ppm; 6.50 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 66 + HA ALA 61 OK 100 100 100 100 3.1-5.8 3.7/8443=94, 2.9/8518=94...(13) Violated in 0 structures by 0.00 A. Peak 9029 from cnoeabs.peaks (8.26, 1.39, 18.35 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.92: H VAL 67 + QB ALA 61 OK 92 93 100 99 3.7-4.6 6912/8998=64...(8) H HIS 4 - QB ALA 48 far 5 52 10 - 4.6-28.4 Violated in 16 structures by 0.24 A. Peak 9030 from cnoeabs.peaks (7.26, 3.89, 62.97 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.99: HD22 ASN 28 + HA VAL 67 OK 99 99 100 100 3.3-6.9 7596/3.2=97, 7595/3.2=92...(13) QE PHE 74 - HA VAL 67 far 0 73 0 - 8.5-10.5 Violated in 5 structures by 0.20 A. Peak 9031 from cnoeabs.peaks (7.26, 1.90, 32.10 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 28 + HB VAL 67 OK 100 100 100 100 2.0-5.8 7596/2.1=99, 7594=98...(14) QE PHE 74 - HB VAL 67 far 0 87 0 - 9.8-12.2 Violated in 4 structures by 0.05 A. Peak 9032 from cnoeabs.peaks (6.82, 1.90, 32.10 ppm; 5.44 A): 2 out of 2 assignments used, quality = 0.99: HD21 ASN 28 + HB VAL 67 OK 97 97 100 100 3.0-5.6 7593/2.1=96, 7591=95...(16) HD2 HIS 68 + HB VAL 67 OK 79 95 90 93 3.2-7.1 6.0/6925=58, 4.7/8578=55...(5) Violated in 0 structures by 0.00 A. Peak 9033 from cnoeabs.peaks (7.26, 0.59, 20.57 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 28 + QG1 VAL 67 OK 100 100 100 100 1.9-3.2 7596=100, 1.7/7593=83...(12) QE PHE 74 - QG1 VAL 67 far 0 87 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 9034 from cnoeabs.peaks (6.82, 0.59, 20.57 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.97: HD21 ASN 28 + QG1 VAL 67 OK 97 97 100 100 1.9-3.4 7593=97, 1.7/7596=87...(14) HD2 HIS 68 + QG1 VAL 67 OK 20 95 30 72 3.0-7.2 4.7/8577=33, 6.0/6926=27...(6) Violated in 0 structures by 0.00 A. Peak 9035 from cnoeabs.peaks (7.26, 0.80, 20.29 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: HD22 ASN 28 + QG2 VAL 67 OK 100 100 100 100 3.4-5.3 7595=99, 7596/2.1=96...(14) HE ARG 63 - QG2 VAL 67 far 0 96 0 - 9.3-12.2 QE PHE 74 - QG2 VAL 67 far 0 87 0 - 9.3-10.9 Violated in 5 structures by 0.12 A. Peak 9036 from cnoeabs.peaks (6.83, 0.80, 20.29 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: HD21 ASN 28 + QG2 VAL 67 OK 99 99 100 100 4.0-5.0 7592=99, 7593/2.1=95...(16) HD2 HIS 68 - QG2 VAL 67 poor 18 90 20 - 4.7-7.5 Violated in 1 structures by 0.00 A. Peak 9037 from cnoeabs.peaks (7.96, 0.59, 20.57 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: H TYR 60 - QG1 VAL 67 far 0 85 0 - 8.6-10.4 Violated in 20 structures by 4.73 A. Peak 9038 from cnoeabs.peaks (7.98, 0.80, 20.29 ppm; 6.05 A): 0 out of 1 assignment used, quality = 0.00: H TYR 60 - QG2 VAL 67 far 0 100 0 - 8.0-10.1 Violated in 20 structures by 3.37 A. Peak 9039 from cnoeabs.peaks (7.84, 0.80, 20.29 ppm; 6.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 9040 from cnoeabs.peaks (4.58, 3.89, 62.97 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + HA VAL 67 OK 100 100 100 100 4.5-4.8 6910/3.0=99, 8571/3.2=77...(11) Violated in 0 structures by 0.00 A. Peak 9041 from cnoeabs.peaks (9.21, 2.35, 27.83 ppm; 5.82 A): 1 out of 1 assignment used, quality = 1.00: H ASN 34 + HB3 GLN 71 OK 100 100 100 100 2.3-3.2 7765=98, 6402/7721=95...(9) Violated in 0 structures by 0.00 A. Peak 9042 from cnoeabs.peaks (9.21, 1.88, 27.83 ppm; 6.17 A): 1 out of 1 assignment used, quality = 1.00: H ASN 34 + HB2 GLN 71 OK 100 100 100 100 4.0-4.9 7765/1.8=94, 7756/4.6=82...(8) Violated in 0 structures by 0.00 A. Peak 9043 from cnoeabs.peaks (0.42, 7.15, 131.36 ppm; 6.50 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 57 + QD PHE 74 OK 100 100 100 100 2.8-3.3 8353/2.2=100...(18) QG2 ILE 22 - QD PHE 74 far 0 57 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9045 from cnoeabs.peaks (1.06, 2.00, 42.36 ppm; 6.50 A): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 35 + HB2 LEU 20 OK 100 100 100 100 2.8-5.6 3.1/7432=92, ~7436=81...(26) QG2 VAL 50 + HB2 LEU 20 OK 99 99 100 100 5.5-6.4 8159/3.0=67, ~8164=64...(20) QD2 LEU 29 + HB2 LEU 20 OK 64 76 100 85 4.6-6.8 7643/7432=61...(6) Violated in 0 structures by 0.00 A. Peak 9046 from cnoeabs.peaks (1.06, 1.37, 42.36 ppm; 6.50 A): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 35 + HB3 LEU 20 OK 100 100 100 100 2.5-6.1 3.1/7436=97, 3.1/7434=97...(28) QG2 VAL 50 + HB3 LEU 20 OK 99 99 100 100 4.2-6.4 8159/3.0=67, ~8164=64...(24) QD2 LEU 29 + HB3 LEU 20 OK 65 76 95 91 4.9-8.2 7643/7436=66...(6) Violated in 0 structures by 0.00 A. Peak 9047 from cnoeabs.peaks (1.58, 1.37, 42.36 ppm; 6.50 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 35 + HB3 LEU 20 OK 100 100 100 100 2.7-4.7 3.1/7436=97, 3.1/7434=97...(31) HG3 LYS 21 + HB3 LEU 20 OK 97 97 100 100 3.2-5.1 4.7/6181=87...(22) HB3 LEU 29 - HB3 LEU 20 far 0 96 0 - 8.1-11.7 HD2 LYS 37 - HB3 LEU 20 far 0 99 0 - 8.8-11.4 HD3 LYS 37 - HB3 LEU 20 far 0 60 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9048 from cnoeabs.peaks (1.59, 2.00, 42.36 ppm; 6.50 A): 3 out of 6 assignments used, quality = 1.00: HG3 LYS 21 + HB2 LEU 20 OK 100 100 100 100 3.0-4.9 477/4.4=68, 4.0/430=41...(24) HB3 LEU 35 + HB2 LEU 20 OK 99 99 100 100 2.5-4.2 3.1/7432=92, ~7436=81...(30) HG12 ILE 38 + HB2 LEU 20 OK 60 60 100 100 5.5-7.1 ~7421=61, ~1321=43...(21) HB3 LEU 29 - HB2 LEU 20 far 5 100 5 - 8.0-10.1 HD2 LYS 37 - HB2 LEU 20 far 0 100 0 - 8.3-11.3 HD3 LYS 37 - HB2 LEU 20 far 0 81 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 9049 from cnoeabs.peaks (1.43, 1.37, 42.36 ppm; 6.50 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 39 + HB3 LEU 20 OK 99 99 100 100 2.9-5.3 7443/3.1=79, ~7410=73...(23) HG LEU 35 + HB3 LEU 20 OK 93 93 100 100 4.5-7.0 2.1/7436=100...(29) HB3 ARG 16 + HB3 LEU 20 OK 44 81 60 91 5.9-8.8 7300/3.1=37, ~7422=25...(13) HG3 LYS 26 - HB3 LEU 20 far 0 65 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 9051 from cnoeabs.peaks (1.43, 0.76, 24.99 ppm; 6.50 A): 3 out of 13 assignments used, quality = 1.00: QB ALA 39 + QD2 LEU 20 OK 99 99 100 100 3.2-4.8 ~7410=85, ~7420=80...(30) HG LEU 35 + QD2 LEU 20 OK 93 93 100 100 4.4-6.1 2.1/7438=100, ~7439=93...(29) HB3 ARG 16 + QD2 LEU 20 OK 73 81 100 91 6.0-7.7 7300/2.1=41, ~7422=28...(15) HB3 ARG 16 - HG2 LYS 51 far 5 47 10 - 7.0-12.7 HB3 ARG 16 - HG3 LYS 51 far 2 47 5 - 7.0-12.5 HG2 LYS 26 - HG3 LYS 51 far 2 36 5 - 7.3-14.6 HG3 LYS 26 - HG3 LYS 51 far 2 36 5 - 7.7-13.5 QB ALA 39 - HG2 LYS 51 far 0 64 0 - 8.3-13.2 HG2 LYS 26 - HG2 LYS 51 far 0 37 0 - 8.5-15.8 QB ALA 39 - HG3 LYS 51 far 0 64 0 - 8.6-12.7 HG3 LYS 26 - QD2 LEU 20 far 0 65 0 - 8.6-11.6 HG2 LYS 26 - QD2 LEU 20 far 0 65 0 - 8.6-12.8 HG3 LYS 26 - HG2 LYS 51 far 0 37 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 9052 from cnoeabs.peaks (3.08, 0.85, 25.87 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.97: HD2 ARG 36 + QD2 LEU 17 OK 97 97 100 100 2.1-5.7 1.8/7825=99, 3.6/7325=96...(12) Violated in 0 structures by 0.00 A. Peak 9053 from cnoeabs.peaks (3.21, 0.85, 25.87 ppm; 6.50 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 36 + QD2 LEU 17 OK 100 100 100 100 1.9-5.1 7825=99, 1.8/7824=99...(12) HD3 ARG 25 - QD2 LEU 17 far 0 92 0 - 8.2-12.8 HD2 ARG 25 - QD2 LEU 17 far 0 92 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 9054 from cnoeabs.peaks (1.55, 0.85, 25.87 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 36 + QD2 LEU 17 OK 99 99 100 100 1.9-5.8 3.0/7325=99, 3.9/7815=97...(18) HG3 ARG 36 + QD2 LEU 17 OK 99 99 100 100 1.9-4.7 3.0/7325=99, 3.9/7815=97...(18) Violated in 0 structures by 0.00 A. Peak 9055 from cnoeabs.peaks (4.82, 0.07, 20.80 ppm; 6.50 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 34 + QD2 LEU 35 OK 100 100 100 100 3.8-5.9 6428/6437=99...(3) HA THR 70 - QD2 LEU 35 poor 14 63 90 26 5.3-8.0 9013/7803=23 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (0.69, 0.60, 25.39 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.92: QG2 ILE 33 + QD1 LEU 35 OK 92 92 100 100 2.1-4.3 7781/2.1=98, 7743/2.1=92...(24) Violated in 0 structures by 0.00 A. Peak 9057 from cnoeabs.peaks (0.69, 0.07, 20.80 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.96: QG2 ILE 33 + QD2 LEU 35 OK 96 96 100 100 1.8-3.9 7781/2.1=100...(24) Violated in 0 structures by 0.00 A. Peak 9058 from cnoeabs.peaks (1.73, 1.00, 18.62 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HB ILE 22 + QG2 ILE 19 OK 100 100 100 100 3.2-4.1 333/3.2=77, 549=47...(22) HB2 MET 42 - QG2 ILE 19 far 0 87 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.977 Average number of used assignments : 1.724 Average rank of reference assignment: 1.078 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.20 A Atom Residue Shift Peaks Used Expect HA HIS 4 4.775 2 1 6 HB2 HIS 4 1.870 17 1 4 HB3 HIS 4 1.975 63 1 4 Peaks: selected : 5538 in nnoeabs.peaks : 1423 in cnoeabs.peaks : 4115 assigned : 5505 unassigned : 33 without assignment possibility : 18 with violation below 0.5 A : 0 with violation between 0.5 and 3.0 A : 8 with violation above 3.0 A : 7 in nnoeabs.peaks : 9 in cnoeabs.peaks : 24 with diagonal assignment : 561 Cross peaks: with off-diagonal assignment : 4944 with unique assignment : 2643 with short-range assignment |i-j|<=1: 3471 with medium-range assignment 1<|i-j|<5 : 921 with long-range assignment |i-j|>=5: 552 Comparison with reference assignment: Cross peaks with reference assignment : 3514 with identical reference assignment : 1885 with compatible reference assignment : 3408 with incompatible reference assignment : 4 with additional reference assignment : 0 with additional assignment : 1532