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 - 8.0-20.7 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 2.2-4.6 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 2.4-4.4 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 2 assignments used, quality = 1.00: * HB2 HIS 4 + H HIS 4 OK 100 100 100 100 2.3-3.9 4.0=100 HB3 PRO 11 - H HIS 4 far 0 83 0 - 8.0-22.9 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 4 assignments used, quality = 1.00: * HB3 HIS 4 + H HIS 4 OK 100 100 100 100 2.4-4.0 4.0=100 HG12 ILE 19 - H HIS 4 far 0 99 0 - 6.9-26.6 HB ILE 19 - H HIS 4 far 0 100 0 - 8.6-27.5 HG3 PRO 11 - H HIS 4 far 0 63 0 - 8.9-21.8 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 = 0.92: * HA PRO 11 + H ASN 12 OK 92 100 100 92 2.2-2.3 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): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 11 + H ASN 12 OK 100 100 100 100 3.7-4.4 4.3=100 HB2 ARG 16 + H ASN 12 OK 27 73 75 49 4.5-5.2 50/4.3=21, 66/6015=15...(4) HB3 MET 42 - H ASN 12 far 0 65 0 - 9.8-12.8 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 2 assignments used, quality = 1.00: * HB3 PRO 11 + H ASN 12 OK 100 100 100 100 3.0-4.0 4.3=100 QE MET 42 - H ASN 12 far 0 87 0 - 9.7-10.6 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 5.4-5.8 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): 1 out of 2 assignments used, quality = 0.94: * HG3 PRO 11 + H ASN 12 OK 94 100 100 94 4.7-5.0 3.8/6011=87, 1.8/6014=50 HG2 GLU 13 - H ASN 12 far 0 83 0 - 7.9-8.4 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 2.8-2.9 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 2.3-3.6 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 2.1-3.6 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 4.5-4.6 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 2.2-3.5 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 2.7-5.2 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 3.4-4.1 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 2.2-4.0 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 4.5-4.6 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 2.4-2.6 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 1.9-3.7 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 1.9-4.0 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 2.8-2.8 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): 1 out of 5 assignments used, quality = 0.98: * HB2 GLU 13 + H GLU 13 OK 98 100 100 98 2.4-2.7 1.8/6046=69, 4.0=55...(12) HG2 GLU 13 - H GLU 13 far 0 97 0 - 4.4-4.5 HB3 GLU 14 - H GLU 13 far 0 65 0 - 4.6-6.5 HB2 GLU 14 - H GLU 13 far 0 96 0 - 5.1-6.4 HG12 ILE 19 - H GLU 13 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6046 from nnoeabs.peaks (2.09, 8.66, 119.64 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: * HB3 GLU 13 + H GLU 13 OK 98 100 100 98 2.4-2.7 1.8/6045=73, 4.0=58...(9) HG3 GLU 13 - H GLU 13 far 0 92 0 - 4.4-4.6 HB3 PRO 43 - H GLU 13 far 0 97 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (1.97, 8.66, 119.64 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.95: HB2 GLU 13 + H GLU 13 OK 95 97 100 98 2.4-2.7 1.8/6046=72, 4.0=59...(12) ! HG2 GLU 13 - H GLU 13 far 0 100 0 - 4.4-4.5 HB2 GLU 14 - H GLU 13 far 0 76 0 - 5.1-6.4 HG3 PRO 11 - H GLU 13 far 0 83 0 - 6.7-7.2 HG12 ILE 19 - H GLU 13 far 0 93 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6048 from nnoeabs.peaks (2.07, 8.66, 119.64 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.91: HB3 GLU 13 + H GLU 13 OK 91 92 100 99 2.4-2.7 1.8/6045=79, 4.0=68...(9) ! HG3 GLU 13 - H GLU 13 far 0 100 0 - 4.4-4.6 HB3 PRO 43 - H GLU 13 far 0 100 0 - 8.5-12.7 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 2.7-2.9 6054=100, 6065/6069=61...(8) H ASP 18 - H GLU 13 far 0 95 0 - 7.8-7.9 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 3.8-4.2 6069=100, 6065/6054=86...(5) H ALA 39 - H GLU 13 far 0 97 0 - 9.4-10.5 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 2.7-2.9 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): 3 out of 6 assignments used, quality = 0.85: HG2 GLU 13 + H GLU 14 OK 48 97 60 83 3.2-4.1 3.0/6059=36, 3.0/112=30...(10) HB2 GLU 14 + H GLU 14 OK 48 96 60 83 2.6-3.6 4.0=40, 1.8/151=30...(10) HB3 GLU 14 + H GLU 14 OK 43 65 80 83 2.1-3.6 4.0=40, 1.8/144=29...(10) ! HB2 GLU 13 - H GLU 14 far 0 100 0 - 3.7-4.0 HG12 ILE 19 - H GLU 14 far 0 100 0 - 8.3-9.4 HB2 LEU 20 - H GLU 14 far 0 89 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6057 from nnoeabs.peaks (2.09, 8.09, 118.31 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.98: * HB3 GLU 13 + H GLU 14 OK 98 100 100 98 2.3-2.6 1.8/112=66, 4.4=66...(10) HG3 GLU 13 - H GLU 14 far 0 92 0 - 4.4-4.8 Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (1.97, 8.09, 118.31 ppm; 3.68 A increased from 3.27 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLU 13 + H GLU 14 OK 96 100 100 96 3.2-4.1 3.0/6059=55, 3.0/112=48...(12) HB2 GLU 13 + H GLU 14 OK 95 97 100 99 3.7-4.0 1.8/6059=73, 112=67...(12) HB2 GLU 14 + H GLU 14 OK 74 76 100 98 2.6-3.6 4.0=77, 1.8/151=43...(11) HG3 PRO 11 - H GLU 14 far 0 83 0 - 7.8-8.6 HG12 ILE 19 - H GLU 14 far 0 93 0 - 8.3-9.4 HB2 LEU 20 - H GLU 14 far 0 63 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6059 from nnoeabs.peaks (2.07, 8.09, 118.31 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.89: HB3 GLU 13 + H GLU 14 OK 89 92 100 97 2.3-2.6 1.8/112=62, 4.4=60...(10) ! HG3 GLU 13 - H GLU 14 far 0 100 0 - 4.4-4.8 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 2.8-2.8 3.0=100 HA GLU 40 - H GLU 14 far 0 78 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (1.99, 8.09, 118.31 ppm; 2.97 A): 3 out of 6 assignments used, quality = 0.88: HB3 GLU 14 + H GLU 14 OK 61 92 80 83 2.1-3.6 4.0=40, 1.8/144=29...(10) * HB2 GLU 14 + H GLU 14 OK 50 100 60 83 2.6-3.6 4.0=40, 1.8/151=30...(10) HG2 GLU 13 + H GLU 14 OK 37 76 60 82 3.2-4.1 3.0/6059=36, 3.0/112=30...(10) HB2 GLU 13 - H GLU 14 far 0 96 0 - 3.7-4.0 HG12 ILE 19 - H GLU 14 far 0 98 0 - 8.3-9.4 HB2 LEU 20 - H GLU 14 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (2.00, 8.09, 118.31 ppm; 2.99 A): 2 out of 5 assignments used, quality = 0.86: * HB3 GLU 14 + H GLU 14 OK 67 100 80 84 2.1-3.6 4.0=41, 1.8/144=30...(10) HB2 GLU 14 + H GLU 14 OK 58 92 75 84 2.6-3.6 4.0=41, 1.8/151=31...(10) HB2 GLU 13 - H GLU 14 far 0 65 0 - 3.7-4.0 HG12 ILE 19 - H GLU 14 far 0 73 0 - 8.3-9.4 HB2 LEU 20 - H GLU 14 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (2.31, 8.09, 118.31 ppm; 3.97 A increased from 3.53 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 14 + H GLU 14 OK 98 100 100 98 2.0-4.4 5.0=51, 3.0/6062=41...(11) * HG2 GLU 14 + H GLU 14 OK 98 100 100 98 1.9-3.9 5.0=51, 3.0/6062=41...(11) HG2 MET 42 - H GLU 14 far 0 78 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 6064 from nnoeabs.peaks (2.31, 8.09, 118.31 ppm; 3.97 A increased from 3.53 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 14 + H GLU 14 OK 98 100 100 98 2.0-4.4 5.0=51, 3.0/6062=41...(11) HG2 GLU 14 + H GLU 14 OK 98 100 100 98 1.9-3.9 5.0=51, 3.0/6062=41...(11) HG2 MET 42 - H GLU 14 far 0 78 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (8.13, 8.09, 118.31 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.84: * H ALA 15 + H GLU 14 OK 84 100 100 84 2.5-2.7 6071=69, 6069/6054=17...(7) H ALA 39 - H GLU 14 far 0 97 0 - 9.1-10.0 Violated in 2 structures by 0.00 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 4.2-4.4 6079/6065=98...(8) 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 3.8-4.2 6054/6065=70, 6050=64...(5) Violated in 0 structures by 0.00 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...(7) H ASP 18 - H ALA 15 far 0 95 0 - 4.6-4.8 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 3.5-3.5 3.6=100 HA GLU 40 - H ALA 15 far 0 78 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 6073 from nnoeabs.peaks (1.99, 8.13, 122.18 ppm; 4.10 A increased from 3.28 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLU 14 + H ALA 15 OK 99 100 100 99 2.9-4.3 4.7=69, 4.0/6065=66...(11) HB3 GLU 14 + H ALA 15 OK 91 92 100 99 2.5-4.0 4.7=69, 4.0/6065=66...(11) HG2 GLU 13 - H ALA 15 far 0 76 0 - 5.1-5.8 HB2 GLU 13 - H ALA 15 far 0 96 0 - 5.5-6.0 HG12 ILE 19 - H ALA 15 far 0 98 0 - 6.5-7.3 HB ILE 19 - H ALA 15 far 0 97 0 - 8.4-8.6 HB2 LEU 20 - H ALA 15 far 0 100 0 - 9.2-9.5 HB2 LYS 21 - H ALA 15 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.00, 8.13, 122.18 ppm; 4.03 A increased from 3.22 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 14 + H ALA 15 OK 99 100 100 99 2.5-4.0 4.7=65, 4.0/6065=64...(11) HB2 GLU 14 + H ALA 15 OK 91 92 100 99 2.9-4.3 4.7=65, 4.0/6065=64...(11) HB2 GLU 13 - H ALA 15 far 0 65 0 - 5.5-6.0 HG12 ILE 19 - H ALA 15 far 0 73 0 - 6.5-7.3 HB ILE 19 - H ALA 15 far 0 71 0 - 8.4-8.6 HB2 LEU 20 - H ALA 15 far 0 97 0 - 9.2-9.5 HB2 LYS 21 - H ALA 15 far 0 71 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6075 from nnoeabs.peaks (2.31, 8.13, 122.18 ppm; 4.29 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLU 14 + H ALA 15 OK 88 100 90 98 1.9-5.0 171=56, 5.0/6065=53...(9) * HG2 GLU 14 + H ALA 15 OK 88 100 90 98 3.0-5.0 5.0/6065=53, 1.8/164=45...(9) HG2 MET 42 - H ALA 15 far 0 78 0 - 9.5-13.8 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 3 assignments used, quality = 0.99: * HG3 GLU 14 + H ALA 15 OK 88 100 90 98 1.9-5.0 171=56, 5.0/6065=53...(9) HG2 GLU 14 + H ALA 15 OK 88 100 90 98 3.0-5.0 5.0/6065=53, 1.8/164=45...(9) HG2 MET 42 - H ALA 15 far 0 78 0 - 9.5-13.8 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 2.1-2.2 2.9=87, 6088/6079=29...(6) HG LEU 17 - H ALA 15 far 0 92 0 - 6.5-7.1 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 2.5-2.8 6086=90, 6088/6078=54...(8) Violated in 0 structures by 0.00 A. Peak 6080 from nnoeabs.peaks (8.05, 8.13, 122.18 ppm; 3.82 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 17 + H ALA 15 OK 100 100 100 100 3.8-4.0 6101=100, 6096/6079=56...(8) H ASP 18 - H ALA 15 far 0 73 0 - 4.6-4.8 Violated in 3 structures by 0.01 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 3.6-3.9 103=95, 104/6090=66...(11) Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (8.09, 8.73, 118.02 ppm; 4.43 A increased from 3.73 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 14 + H ARG 16 OK 99 100 100 99 4.2-4.4 6065/6079=85...(8) H ASP 18 + H ARG 16 OK 92 95 100 97 4.1-4.3 6121/3.6=61, 4.5/6103=54...(7) Violated in 0 structures by 0.00 A. Peak 6085 from nnoeabs.peaks (3.89, 8.73, 118.02 ppm; 4.74 A increased from 4.46 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 14 + H ARG 16 OK 99 100 100 99 4.6-4.7 3.6/6079=78...(9) HA GLU 40 - H ARG 16 far 0 78 0 - 7.8-8.8 HA LEU 20 - H ARG 16 far 0 100 0 - 9.3-9.7 HB2 SER 46 - H ARG 16 far 0 95 0 - 9.7-11.4 Violated in 0 structures by 0.00 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 2.5-2.8 6079=100, 6078/6088=57...(8) H ALA 39 - H ARG 16 far 0 97 0 - 8.4-9.2 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 2.3-2.6 3.6=100 HG LEU 17 - H ARG 16 far 0 92 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 6089 from nnoeabs.peaks (3.93, 8.73, 118.02 ppm; 3.96 A): 1 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 far 0 87 0 - 5.1-5.2 HB2 SER 46 - H ARG 16 far 0 68 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 6090 from nnoeabs.peaks (2.22, 8.73, 118.02 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 16 + H ARG 16 OK 100 100 100 100 2.1-2.4 4.1=75, 1.8/6091=73...(12) HB2 PRO 11 - H ARG 16 far 0 73 0 - 4.4-5.0 HB VAL 50 - H ARG 16 far 0 100 0 - 8.2-8.8 HG2 GLU 40 - H ARG 16 far 0 83 0 - 8.4-11.0 HB2 GLU 40 - H ARG 16 far 0 83 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.45, 8.73, 118.02 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + H ARG 16 OK 100 100 100 100 3.2-3.6 4.1=76, 1.8/6090=74...(10) QB ALA 39 - H ARG 16 far 0 93 0 - 4.7-5.4 QB ALA 45 - H ARG 16 far 0 98 0 - 7.0-7.9 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 = 1.00: * HG2 ARG 16 + H ARG 16 OK 100 100 100 100 2.8-4.0 1.8/6093=62, 3.0/6090=62...(8) Violated in 2 structures by 0.01 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 2.5-4.3 1.8/6092=88, 3.0/6090=75...(11) HG13 ILE 19 - H ARG 16 far 0 71 0 - 6.1-7.0 QG2 VAL 53 - H ARG 16 far 0 68 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (8.05, 8.73, 118.02 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 17 + H ARG 16 OK 100 100 100 100 2.5-2.6 6103=90, 6107/6092=44...(13) H ASP 18 - H ARG 16 far 11 73 15 - 4.1-4.3 H VAL 50 - H ARG 16 far 0 100 0 - 9.0-9.9 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 = 0.99: * H ASP 18 + H ARG 16 OK 89 100 100 89 4.1-4.3 6121/3.6=47, 4.5/6103=38...(7) H LEU 17 + H ARG 16 OK 73 73 100 99 2.5-2.6 6103=73, 4.3/6090=41...(13) H GLU 14 + H ARG 16 OK 52 95 60 91 4.2-4.4 6065/6079=63...(8) H VAL 50 - H ARG 16 far 0 81 0 - 9.0-9.9 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 3.9-4.2 104/6105=84...(8) 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 3.4-3.6 143/6113=60, 141=60...(12) HA GLU 40 - H LEU 17 far 0 78 0 - 7.4-8.1 HA LEU 20 - H LEU 17 far 0 100 0 - 7.7-7.9 Violated in 0 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 = 1.00: * H ALA 15 + H LEU 17 OK 100 100 100 100 3.8-4.0 6080=99, 6079/6096=56...(8) H ALA 39 - H LEU 17 far 0 97 0 - 6.6-7.3 H HIS 23 - H LEU 17 far 0 100 0 - 9.6-9.9 Violated in 4 structures by 0.01 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 4.3-4.4 3.0/6101=98, 3.6/6096=95...(9) 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 2.5-2.6 6096=100, 6092/6107=48...(13) 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, 3.0/6096=52...(14) HA LEU 17 + H LEU 17 OK 87 87 100 100 2.8-2.8 3.0=100 HA LYS 37 - H LEU 17 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (2.22, 8.05, 120.16 ppm; 3.85 A increased from 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 16 + H LEU 17 OK 100 100 100 100 3.2-3.9 4.3=73, 3.0/6107=67...(18) HB2 PRO 11 - H LEU 17 far 0 73 0 - 6.4-7.3 HB VAL 50 - H LEU 17 far 0 100 0 - 7.9-8.3 HG2 GLU 40 - H LEU 17 far 0 83 0 - 7.9-10.0 HB2 GLU 40 - H LEU 17 far 0 83 0 - 8.9-10.0 Violated in 1 structures by 0.00 A. Peak 6106 from nnoeabs.peaks (1.45, 8.05, 120.16 ppm; 3.87 A increased from 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 16 + H LEU 17 OK 100 100 100 100 4.1-4.2 1.8/6105=75, 4.3=74...(15) QB ALA 39 + H LEU 17 OK 93 93 100 100 3.5-4.0 8964/3.0=59, 7920=56...(16) QB ALA 45 - H LEU 17 far 0 98 0 - 7.6-8.3 Violated in 0 structures by 0.00 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 2.0-3.2 1.8/6108=67, 3.0/6105=44...(13) Violated in 0 structures by 0.00 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 2.5-3.7 1.8/6107=76, 3.0/6105=49...(14) HG13 ILE 19 - H LEU 17 far 0 71 0 - 6.1-7.0 QG2 VAL 53 - H LEU 17 far 0 68 0 - 9.1-9.6 Violated in 2 structures by 0.01 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 2.8-2.8 3.0=100 HA ARG 16 + H LEU 17 OK 86 87 100 99 3.5-3.5 3.6=84, 3.0/6096=50...(14) HA LYS 37 - H LEU 17 far 0 96 0 - 9.4-10.2 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 = 0.98: * HB2 LEU 17 + H LEU 17 OK 98 100 100 98 2.7-3.0 1.8/6113=72, 4.0=53...(12) QG2 VAL 53 - H LEU 17 far 0 98 0 - 9.1-9.6 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 2.2-2.3 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; 4.37 A increased from 3.68 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 17 + H LEU 17 OK 100 100 100 100 4.1-4.4 3.0/6113=83, 3.0/6112=82...(9) QB ALA 15 + H LEU 17 OK 90 92 100 98 4.3-4.4 2.9/6101=73, 3.6/6096=68...(8) QB ALA 45 - H LEU 17 far 0 60 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 6115 from nnoeabs.peaks (0.74, 8.05, 120.16 ppm; 4.23 A increased from 3.98 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + H LEU 17 OK 100 100 100 100 4.2-4.2 4.5=81, 289/3.0=81...(12) QD1 LEU 20 + H LEU 17 OK 90 90 100 99 3.9-4.1 7446/3.0=66...(19) QD2 LEU 20 - H LEU 17 far 0 63 0 - 6.4-6.7 QD1 ILE 22 - H LEU 17 far 0 78 0 - 7.1-7.8 QG2 ILE 38 - H LEU 17 far 0 60 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6116 from nnoeabs.peaks (0.85, 8.05, 120.16 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 17 + H LEU 17 OK 100 100 100 100 4.2-4.2 4.5=94, 3.1/6113=82...(11) Violated in 0 structures by 0.00 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 3.8-4.2 143/6127=76, 142/4.1=59...(10) HB2 SER 46 - H VAL 50 far 0 69 0 - 5.5-6.8 HA2 GLY 52 - H VAL 50 far 0 60 0 - 6.9-7.1 HA LEU 20 - H ASP 18 far 0 100 0 - 7.0-7.2 HA LEU 20 - H VAL 50 far 0 78 0 - 7.2-7.7 HA GLU 40 - H ASP 18 far 0 78 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 3.6-3.7 176=67, 178/6133=60...(7) Violated in 0 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 4.1-4.3 3.6/6121=84, 6096/4.5=76...(8) H ARG 16 - H VAL 50 far 0 78 0 - 9.0-9.9 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 4.3-4.5 193/6141=50, 3.0/6122=41...(9) HA LEU 17 + H ASP 18 OK 87 87 100 100 3.5-3.5 3.6=100 HA GLU 49 + H VAL 50 OK 52 52 100 100 3.5-3.6 3.6=100 HB2 SER 46 - H VAL 50 far 0 46 0 - 5.5-6.8 HA ARG 16 - H VAL 50 far 0 78 0 - 6.6-7.5 HA LEU 17 - H VAL 50 far 0 61 0 - 8.4-9.0 HA CYS 54 - H VAL 50 far 0 50 0 - 8.5-8.9 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 3.5-3.5 3.6=100 HA ARG 16 + H ASP 18 OK 78 87 100 90 4.3-4.5 193/6141=41, 3.0/6122=38...(9) HA GLU 49 + H VAL 50 OK 77 77 100 100 3.5-3.6 3.6=100 HA ARG 16 - H VAL 50 far 0 61 0 - 6.6-7.5 HA LEU 17 - H VAL 50 far 0 78 0 - 8.4-9.0 HA CYS 54 - H VAL 50 far 0 76 0 - 8.5-8.9 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 3 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 100 100 4.0-4.1 4.1=100 QG2 VAL 53 + H VAL 50 OK 72 74 100 97 4.3-4.8 8123/3.6=44...(12) QG2 THR 55 - H VAL 50 far 0 65 0 - 9.5-9.9 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 = 0.99: * HB3 LEU 17 + H ASP 18 OK 99 100 100 99 2.6-2.9 4.1=67, 1.8/270=39...(12) Violated in 0 structures by 0.00 A. Peak 6128 from nnoeabs.peaks (1.49, 8.07, 119.38 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 17 + H ASP 18 OK 99 100 100 99 3.1-3.6 3.0/6127=68, 2.1/6130=50...(12) QB ALA 45 + H VAL 50 OK 36 40 100 90 3.8-4.2 8072/3.9=32, 8070/4.2=28...(10) QB ALA 15 - H ASP 18 far 0 92 0 - 4.7-4.8 QB ALA 15 - H VAL 50 far 0 66 0 - 9.0-9.9 QB ALA 45 - H ASP 18 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6129 from nnoeabs.peaks (0.74, 8.07, 119.38 ppm; 4.93 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 17 + H ASP 18 OK 100 100 100 100 4.0-4.4 289/3.6=86, 3.1/6127=86...(17) QD1 LEU 20 + H ASP 18 OK 88 90 100 97 4.4-4.7 7446/3.6=73, 277/6127=35...(12) QD1 ILE 22 + H ASP 18 OK 37 78 50 93 5.1-6.0 7361/313=54...(10) QD1 LEU 20 - H VAL 50 poor 19 65 30 - 5.4-6.3 QD2 LEU 20 - H VAL 50 far 0 42 0 - 6.1-6.3 HG2 LYS 51 - H VAL 50 far 0 42 0 - 6.8-7.1 HG3 LYS 51 - H VAL 50 far 0 44 0 - 6.8-7.4 QD2 LEU 20 - H ASP 18 far 0 63 0 - 6.9-7.0 QG2 ILE 38 - H VAL 50 far 0 40 0 - 7.8-8.3 QD1 LEU 17 - H VAL 50 far 0 78 0 - 8.9-9.4 QG2 ILE 38 - H ASP 18 far 0 60 0 - 9.0-9.4 QD1 ILE 22 - H VAL 50 far 0 54 0 - 9.2-9.8 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 4.1-4.5 3.1/6127=87, 2.1/6128=68...(15) 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 2.7-2.8 3.0=100 HB3 SER 46 - H VAL 50 far 0 68 0 - 5.4-6.3 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 2.8-2.9 313=100, 1.8/6133=83...(9) 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 = 0.98: * HB3 ASP 18 + H ASP 18 OK 98 100 100 98 2.2-2.3 319=87, 1.8/313=61...(7) 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 = 1.00: * H ILE 19 + H ASP 18 OK 100 100 100 100 2.8-2.9 6141=100, 323/6133=48...(16) H ILE 19 - H VAL 50 far 0 78 0 - 8.0-8.6 HE1 HIS 23 - H VAL 50 far 0 54 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 6135 from nnoeabs.peaks (8.21, 8.07, 119.38 ppm; 4.53 A increased from 4.26 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 20 + H ASP 18 OK 100 100 100 100 4.3-4.4 6151/6141=75...(13) H GLY 52 + H VAL 50 OK 64 66 100 97 4.1-4.4 6662/3.6=63...(9) H LEU 20 - H VAL 50 far 0 78 0 - 7.3-7.8 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; 5.24 A increased from 4.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + H ILE 19 OK 100 100 100 100 5.0-5.1 6121/6141=84, 178/323=83...(6) Violated in 0 structures by 0.00 A. Peak 6138 from nnoeabs.peaks (3.93, 7.77, 119.15 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 16 + H ILE 19 OK 100 100 100 100 3.6-3.7 193=80, 7394/6150=54...(11) HA LEU 17 + H ILE 19 OK 83 87 100 96 3.9-4.3 6154/6151=62...(8) 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 = 0.88: H ASP 18 + H ILE 19 OK 72 73 100 98 2.8-2.9 6134=73, 8170/323=43...(16) * H LEU 17 + H ILE 19 OK 57 100 65 88 4.0-4.3 3.6/193=40, 4.5/6134=38...(11) H VAL 50 - H ILE 19 far 0 100 0 - 8.0-8.6 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 2 assignments used, quality = 0.99: * HA LEU 17 + H ILE 19 OK 95 100 100 95 3.9-4.3 3.6/6141=61...(8) HA ARG 16 + H ILE 19 OK 86 87 100 99 3.6-3.7 193=70, 7394/6150=53...(11) Violated in 0 structures by 0.00 A. Peak 6141 from nnoeabs.peaks (8.07, 7.77, 119.15 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: * H ASP 18 + H ILE 19 OK 99 100 100 99 2.8-2.9 6134=89, 6133/323=45...(15) H LEU 17 - H ILE 19 far 4 73 5 - 4.0-4.3 H VAL 50 - H ILE 19 far 0 81 0 - 8.0-8.6 H GLU 14 - H ILE 19 far 0 95 0 - 8.2-8.6 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 1 assignment used, quality = 1.00: * HA ASP 18 + H ILE 19 OK 100 100 100 100 3.5-3.5 3.6=100 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 2.5-2.9 317=88, 1.8/323=72...(12) Violated in 0 structures by 0.00 A. Peak 6144 from nnoeabs.peaks (2.82, 7.77, 119.15 ppm; 3.92 A increased from 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 18 + H ILE 19 OK 100 100 100 100 3.6-3.8 323=100, 1.8/6143=78...(10) Violated in 0 structures by 0.00 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 - 8.6-9.4 HD2 PRO 11 - H ILE 19 far 0 78 0 - 9.4-10.3 HA LEU 35 - H ILE 19 far 0 90 0 - 9.6-10.2 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 7 assignments used, quality = 1.00: HG12 ILE 19 + H ILE 19 OK 98 100 100 98 1.7-1.9 351=44, 1.8/6149=44...(18) * HB ILE 19 + H ILE 19 OK 96 100 100 96 2.7-2.8 335=47, 3.0/6149=33...(18) HB2 LEU 20 - H ILE 19 far 0 92 0 - 4.6-4.9 HB2 LYS 21 - H ILE 19 far 0 100 0 - 5.1-5.8 HB2 GLU 14 - H ILE 19 far 0 97 0 - 7.6-8.8 HB3 GLU 14 - H ILE 19 far 0 71 0 - 7.6-8.9 HG2 GLU 13 - H ILE 19 far 0 95 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (1.00, 7.77, 119.15 ppm; 3.85 A increased from 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=90, 2.1/335=76...(17) QG1 VAL 50 + H ILE 19 OK 91 100 100 91 3.9-4.1 8144=40, 370/6150=30...(9) HG13 ILE 22 - H ILE 19 far 0 97 0 - 6.6-7.1 QD1 LEU 29 - H ILE 19 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (1.98, 7.77, 119.15 ppm; 2.79 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 19 + H ILE 19 OK 98 100 100 98 1.7-1.9 351=44, 1.8/6149=44...(18) HB ILE 19 + H ILE 19 OK 96 100 100 96 2.7-2.8 335=47, 3.0/6149=33...(18) HB2 LEU 20 - H ILE 19 far 0 93 0 - 4.6-4.9 HB2 LYS 21 - H ILE 19 far 0 100 0 - 5.1-5.8 HB2 GLU 14 - H ILE 19 far 0 98 0 - 7.6-8.8 HB3 GLU 14 - H ILE 19 far 0 73 0 - 7.6-8.9 HG2 GLU 13 - H ILE 19 far 0 93 0 - 8.6-9.1 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 3.0-3.5 359=75, 1.8/351=69...(15) HG3 ARG 16 - H ILE 19 far 0 71 0 - 4.8-6.9 QG1 VAL 53 - H ILE 19 far 0 95 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6150 from nnoeabs.peaks (0.89, 7.77, 119.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 19 + H ILE 19 OK 100 100 100 100 2.8-3.4 367=78, 2.1/6149=74...(19) 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 1 assignment used, quality = 1.00: * H LEU 20 + H ILE 19 OK 100 100 100 100 2.6-2.8 6158=94, 342/335=35...(15) 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 4.1-4.4 6176=100, 6178/6151=87...(11) 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): 1 out of 3 assignments used, quality = 0.84: HA LEU 17 + H LEU 20 OK 84 87 100 96 3.3-3.4 259=51, 260/387=37...(13) ! HA ARG 16 - H LEU 20 far 0 100 0 - 5.0-5.4 HA CYS 54 - H LEU 20 far 0 73 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 6155 from nnoeabs.peaks (3.95, 8.21, 120.81 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 17 + H LEU 20 OK 99 100 100 99 3.3-3.4 259=72, 260/387=49...(13) HA ARG 16 - H LEU 20 far 0 87 0 - 5.0-5.4 HA CYS 54 - H LEU 20 far 0 99 0 - 7.5-7.8 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 4.3-4.4 6141/6151=79...(12) H LEU 17 + H LEU 20 OK 72 73 100 98 5.1-5.2 3.0/6154=84, 3.6/7316=35...(12) H VAL 50 - H LEU 20 far 0 81 0 - 7.3-7.8 H GLU 14 - H LEU 20 far 0 95 0 - 9.6-9.9 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 4.3-4.5 3.6/6151=96, 7352=95...(8) HB2 SER 24 - H LEU 20 far 0 97 0 - 7.9-8.4 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 2.6-2.8 6151=100, 335/342=36...(15) HE1 HIS 23 - H LEU 20 far 0 78 0 - 8.1-8.9 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 3 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 - 7.6-8.0 HA ARG 36 - H LEU 20 far 0 99 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 6160 from nnoeabs.peaks (1.98, 8.21, 120.81 ppm; 3.05 A): 2 out of 7 assignments used, quality = 0.99: * HB ILE 19 + H LEU 20 OK 95 100 100 95 2.4-2.7 342=39, 335/6151=35...(15) HB2 LEU 20 + H LEU 20 OK 89 92 100 97 2.3-2.4 1.8/6167=48, 4.0=45...(14) HG12 ILE 19 - H LEU 20 far 0 100 0 - 3.7-4.2 HB2 LYS 21 - H LEU 20 far 0 100 0 - 4.8-5.4 HG2 GLU 13 - H LEU 20 far 0 95 0 - 8.7-9.6 HB2 GLU 14 - H LEU 20 far 0 97 0 - 9.1-10.0 HB3 GLU 14 - H LEU 20 far 0 71 0 - 9.1-10.4 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 3.5-3.8 4.1=60, 327/3.6=52...(13) QG1 VAL 50 + H LEU 20 OK 98 100 100 98 2.5-3.0 8164/6168=45...(17) HG13 ILE 22 - H LEU 20 far 0 97 0 - 7.2-7.6 QD1 LEU 29 - H LEU 20 far 0 100 0 - 7.3-7.8 HG13 ILE 38 - H LEU 20 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6162 from nnoeabs.peaks (1.98, 8.21, 120.81 ppm; 3.05 A): 2 out of 7 assignments used, quality = 1.00: HB ILE 19 + H LEU 20 OK 95 100 100 95 2.4-2.7 342=39, 335/6151=35...(15) HB2 LEU 20 + H LEU 20 OK 91 93 100 97 2.3-2.4 1.8/6167=48, 4.0=45...(14) ! HG12 ILE 19 - H LEU 20 far 0 100 0 - 3.7-4.2 HB2 LYS 21 - H LEU 20 far 0 100 0 - 4.8-5.4 HG2 GLU 13 - H LEU 20 far 0 93 0 - 8.7-9.6 HB2 GLU 14 - H LEU 20 far 0 98 0 - 9.1-10.0 HB3 GLU 14 - H LEU 20 far 0 73 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (1.10, 8.21, 120.81 ppm; 5.27 A increased from 4.96 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 19 + H LEU 20 OK 100 100 100 100 4.8-5.1 2.1/374=92, 6149/6151=90...(12) HG3 ARG 16 - H LEU 20 far 4 71 5 - 4.6-7.6 QG1 VAL 53 - H LEU 20 far 0 95 0 - 6.1-6.3 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 3 assignments used, quality = 1.00: * QD1 ILE 19 + H LEU 20 OK 100 100 100 100 3.9-4.3 374=100, 6150/6151=74...(15) QG1 VAL 78 - H LEU 20 far 0 85 0 - 9.0-9.5 QD1 ILE 33 - H LEU 20 far 0 85 0 - 9.1-9.5 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 2 assignments used, quality = 1.00: * HA LEU 20 + H LEU 20 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLU 14 - H LEU 20 far 0 100 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 6166 from nnoeabs.peaks (2.00, 8.21, 120.81 ppm; 3.16 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 20 + H LEU 20 OK 98 100 100 98 2.3-2.4 1.8/6167=52, 387=51...(14) HB ILE 19 + H LEU 20 OK 88 92 100 96 2.4-2.7 342=40, 335/6151=35...(15) HG12 ILE 19 - H LEU 20 far 5 93 5 - 3.7-4.2 HB2 LYS 21 - H LEU 20 far 0 92 0 - 4.8-5.4 HG2 GLU 13 - H LEU 20 far 0 63 0 - 8.7-9.6 HB2 GLU 14 - H LEU 20 far 0 100 0 - 9.1-10.0 HB3 GLU 14 - H LEU 20 far 0 97 0 - 9.1-10.4 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 1 assignment used, quality = 1.00: * HB3 LEU 20 + H LEU 20 OK 100 100 100 100 3.5-3.6 4.0=85, 1.8/387=69...(13) Violated in 0 structures by 0.00 A. Peak 6168 from nnoeabs.peaks (1.62, 8.21, 120.81 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.99: * HG LEU 20 + H LEU 20 OK 99 100 100 99 2.7-3.2 404=56, 3.0/6167=47...(17) HG3 LYS 21 - H LEU 20 far 6 60 10 - 3.7-5.4 HD3 LYS 21 - H LEU 20 far 0 99 0 - 4.2-5.5 HD2 LYS 21 - H LEU 20 far 0 99 0 - 4.3-5.4 HG12 ILE 38 - H LEU 20 far 0 100 0 - 9.1-9.4 HB2 LYS 51 - H LEU 20 far 0 93 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6169 from nnoeabs.peaks (0.76, 8.21, 120.81 ppm; 4.02 A increased from 3.57 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + H LEU 20 OK 100 100 100 100 4.1-4.2 2.1/6168=84, 380/3.0=74...(12) QD1 LEU 17 + H LEU 20 OK 60 63 100 96 3.6-4.0 6183/6178=55...(11) QD1 ILE 22 - H LEU 20 far 0 99 0 - 4.8-5.3 QG2 ILE 38 - H LEU 20 far 0 100 0 - 6.9-7.3 HG2 LYS 51 - H LEU 20 far 0 100 0 - 8.2-10.0 HG3 LYS 51 - H LEU 20 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 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 2.3-2.7 2.1/6168=74, 420=63...(20) QD1 LEU 17 + H LEU 20 OK 79 90 100 88 3.6-4.0 289/6155=45...(9) 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 2.6-2.8 6178=100, 6181/6167=41...(14) 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 4.5-4.8 7350=63, 6155/6178=60...(13) HA GLU 72 + H MET 76 OK 78 80 100 96 4.0-4.3 7034/7049=51...(9) HA ARG 16 - H LYS 21 far 0 87 0 - 7.3-7.6 HA CYS 54 - H LYS 21 far 0 99 0 - 7.9-8.3 HA CYS 54 - H MET 76 far 0 82 0 - 8.7-9.5 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 3.4-3.6 309=81, 310/443=51...(17) HB2 SER 24 - H LYS 21 far 0 97 0 - 6.3-6.7 HA VAL 69 - H MET 76 far 0 80 0 - 9.1-9.8 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 4.1-4.4 6152=83, 6151/6178=81...(11) HE1 HIS 23 - H LYS 21 far 0 78 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 6177 from nnoeabs.peaks (3.74, 8.69, 120.47 ppm; 4.65 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 19 + H LYS 21 OK 100 100 100 100 4.0-4.6 3.6/6178=75...(8) HA GLU 75 + H MET 76 OK 77 77 100 100 3.5-3.5 3.6=100 HA ALA 57 - H MET 76 far 0 61 0 - 5.7-6.2 HA LEU 35 - H LYS 21 far 0 90 0 - 7.2-8.1 HA ARG 36 - H LYS 21 far 0 99 0 - 7.9-8.7 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 2.6-2.8 6171=90, 6167/6181=38...(14) 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 - 7.9-8.4 HA GLU 56 - H MET 76 far 0 79 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 6180 from nnoeabs.peaks (2.00, 8.69, 120.47 ppm; 3.17 A): 2 out of 8 assignments used, quality = 0.99: * HB2 LEU 20 + H LYS 21 OK 93 100 100 93 2.5-2.9 1.8/6181=45, 4.4=37...(13) HB2 LYS 21 + H LYS 21 OK 91 92 100 99 2.4-2.9 1.8/6187=56, 2.9/6189=52...(14) HB2 GLU 75 - H MET 76 far 0 55 0 - 3.8-4.1 HB ILE 19 - H LYS 21 far 0 92 0 - 4.9-5.2 HG12 ILE 19 - H LYS 21 far 0 93 0 - 5.6-6.0 HB3 GLU 14 - H LYS 21 far 0 97 0 - 9.0-10.9 HB2 GLU 14 - H LYS 21 far 0 100 0 - 9.3-10.4 HG2 GLU 13 - H LYS 21 far 0 63 0 - 9.6-10.3 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 4 assignments used, quality = 0.99: * HB3 LEU 20 + H LYS 21 OK 99 100 100 99 3.3-3.7 4.4=77, 6167/6178=57...(13) QB ALA 61 - H MET 76 far 0 59 0 - 8.6-9.0 HG2 LYS 80 - H MET 76 far 0 50 0 - 8.8-10.0 HG3 LYS 37 - H MET 76 far 0 79 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 6182 from nnoeabs.peaks (1.62, 8.69, 120.47 ppm; 3.19 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 21 + H LYS 21 OK 98 99 100 98 2.5-3.7 3.0/477=37, 3.0/6188=37...(23) HD3 LYS 21 + H LYS 21 OK 98 99 100 98 2.6-3.5 3.0/477=37, 3.0/6188=37...(21) HB3 MET 76 + H MET 76 OK 79 81 100 97 2.1-2.1 4.0=52, 1.8/7063=42...(11) HG3 LYS 21 + H LYS 21 OK 59 60 100 98 1.8-3.4 1.8/6188=45, 2.9/6187=44...(20) ! HG LEU 20 - H LYS 21 far 0 100 0 - 4.6-4.9 HG12 ILE 38 - H MET 76 far 0 84 0 - 6.4-7.1 HD3 LYS 37 - H MET 76 far 0 79 0 - 7.0-8.0 HG12 ILE 38 - H LYS 21 far 0 100 0 - 8.8-9.8 HB3 LEU 29 - H LYS 21 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6183 from nnoeabs.peaks (0.76, 8.69, 120.47 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.60: QD1 LEU 17 + H LYS 21 OK 60 63 100 96 3.1-4.0 3.9/7350=34, 7349=34...(19) QG2 ILE 38 - H MET 76 far 4 84 5 - 4.4-5.4 QD1 ILE 22 - H LYS 21 far 0 99 0 - 4.6-5.1 ! QD2 LEU 20 - H LYS 21 far 0 100 0 - 4.7-5.0 QG2 ILE 38 - H LYS 21 far 0 100 0 - 7.5-8.3 QD2 LEU 20 - H MET 76 far 0 84 0 - 7.5-8.3 HG2 LYS 51 - H LYS 21 far 0 100 0 - 9.3-11.5 HG3 LYS 51 - H LYS 21 far 0 100 0 - 9.9-12.1 Violated in 1 structures by 0.01 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 99 100 100 99 3.9-4.3 4.7=60, 3.1/6181=55...(13) QD1 LEU 17 + H LYS 21 OK 89 90 100 99 3.1-4.0 7349=51, 7462/6188=39...(17) QD1 LEU 20 - H MET 76 far 0 84 0 - 9.4-10.2 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 4 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 - 5.2-5.4 HA ILE 38 - H MET 76 far 0 83 0 - 6.3-7.2 HA2 GLY 47 - H LYS 21 far 0 68 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.98, 8.69, 120.47 ppm; 2.98 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 21 + H LYS 21 OK 98 100 100 98 2.4-2.9 1.8/6187=49, 2.9/6189=46...(14) HB2 LEU 20 + H LYS 21 OK 82 92 100 89 2.5-2.9 1.8/6181=38, 4.4=31...(13) HG2 GLU 75 + H MET 76 OK 36 69 70 76 1.9-4.9 2507/3.6=26, 1.8/7061=26...(9) HB2 GLU 75 - H MET 76 far 0 80 0 - 3.8-4.1 HB ILE 19 - H LYS 21 far 0 100 0 - 4.9-5.2 HG12 ILE 19 - H LYS 21 far 0 100 0 - 5.6-6.0 HB3 GLU 14 - H LYS 21 far 0 71 0 - 9.0-10.9 HB2 GLU 14 - H LYS 21 far 0 97 0 - 9.3-10.4 HG2 GLU 13 - H LYS 21 far 0 95 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (1.79, 8.69, 120.47 ppm; 3.65 A increased from 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 21 + H LYS 21 OK 100 100 100 100 3.5-3.6 455=74, 1.8/443=67...(15) QE MET 76 - H MET 76 far 0 80 0 - 4.7-4.8 HG3 ARG 25 - H LYS 21 far 0 100 0 - 6.0-9.6 HG2 ARG 25 - H LYS 21 far 0 99 0 - 6.2-9.4 Violated in 0 structures by 0.00 A. Peak 6188 from nnoeabs.peaks (1.25, 8.69, 120.47 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 21 + H LYS 21 OK 100 100 100 100 1.8-4.0 1.8/6189=95, 466=81...(17) QG2 THR 70 - H MET 76 far 0 76 0 - 8.2-8.5 HG2 LYS 37 - H MET 76 far 0 46 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 6189 from nnoeabs.peaks (1.59, 8.69, 120.47 ppm; 3.13 A): 1 out of 8 assignments used, quality = 0.99: * HG3 LYS 21 + H LYS 21 OK 99 100 100 99 1.8-3.4 477=45, 1.8/6188=43...(20) HG LEU 20 - H LYS 21 far 0 60 0 - 4.6-4.9 HB3 LEU 35 - H LYS 21 far 0 97 0 - 4.9-5.8 HG12 ILE 38 - H MET 76 far 0 48 0 - 6.4-7.1 HD2 LYS 37 - H MET 76 far 0 83 0 - 7.0-8.0 HD3 LYS 37 - H MET 76 far 0 65 0 - 7.0-8.0 HG12 ILE 38 - H LYS 21 far 0 65 0 - 8.8-9.8 HB3 LEU 29 - H LYS 21 far 0 100 0 - 9.4-10.1 Violated in 1 structures by 0.01 A. Peak 6190 from nnoeabs.peaks (1.63, 8.69, 120.47 ppm; 3.19 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 21 + H LYS 21 OK 98 100 100 98 2.5-3.7 3.0/477=37, 3.0/6188=37...(23) HD3 LYS 21 + H LYS 21 OK 98 100 100 98 2.6-3.5 3.0/477=37, 3.0/6188=37...(21) HB3 MET 76 + H MET 76 OK 82 84 100 97 2.1-2.1 4.0=52, 1.8/7063=42...(11) HG LEU 20 - H LYS 21 far 0 99 0 - 4.6-4.9 HG12 ILE 38 - H MET 76 far 0 80 0 - 6.4-7.1 HD3 LYS 37 - H MET 76 far 0 70 0 - 7.0-8.0 HG12 ILE 38 - H LYS 21 far 0 99 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 6191 from nnoeabs.peaks (1.63, 8.69, 120.47 ppm; 3.19 A): 3 out of 7 assignments used, quality = 1.00: HD2 LYS 21 + H LYS 21 OK 98 100 100 98 2.5-3.7 3.0/477=37, 3.0/6188=37...(23) * HD3 LYS 21 + H LYS 21 OK 98 100 100 98 2.6-3.5 3.0/477=37, 3.0/6188=37...(21) HB3 MET 76 + H MET 76 OK 82 84 100 97 2.1-2.1 4.0=52, 1.8/7063=42...(11) HG LEU 20 - H LYS 21 far 0 99 0 - 4.6-4.9 HG12 ILE 38 - H MET 76 far 0 80 0 - 6.4-7.1 HD3 LYS 37 - H MET 76 far 0 70 0 - 7.0-8.0 HG12 ILE 38 - H LYS 21 far 0 99 0 - 8.8-9.8 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 2.5-2.8 6201=88, 6203/443=42...(15) H LYS 51 - H LYS 21 far 0 90 0 - 9.1-9.6 H THR 55 - H LYS 21 far 0 78 0 - 9.9-10.5 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 5 assignments used, quality = 0.99: * H HIS 23 + H LYS 21 OK 98 100 100 98 4.0-4.5 6224/6194=73...(8) H SER 24 + H LYS 21 OK 54 63 100 86 4.6-4.9 6239/3.6=37, 4.6/6222=37...(9) H ALA 39 - H LYS 21 far 0 96 0 - 8.0-8.6 H ALA 39 - H MET 76 far 0 76 0 - 9.4-10.2 H ALA 15 - H LYS 21 far 0 100 0 - 9.6-9.8 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): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + H ILE 22 OK 100 100 100 100 4.1-4.7 310/6203=85...(12) HB2 SER 24 - H ILE 22 far 0 97 0 - 6.7-7.0 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 2 assignments used, quality = 1.00: * HA ILE 19 + H ILE 22 OK 100 100 100 100 3.3-3.6 332=91, 333/6212=67...(11) HA LEU 35 - H ILE 22 far 0 90 0 - 9.7-10.4 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 = 0.99: * H LEU 20 + H ILE 22 OK 99 100 100 99 4.1-4.3 6178/6194=86...(6) 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 2.5-2.8 6194=100, 443/6203=46...(15) 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 2.8-2.9 3.0=100 HA2 GLY 47 - H ILE 22 far 0 68 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6203 from nnoeabs.peaks (1.98, 7.92, 119.44 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LYS 21 + H ILE 22 OK 99 100 100 99 2.5-2.9 453=59, 1.8/6204=52...(13) HB2 LEU 20 - H ILE 22 far 0 92 0 - 4.9-5.2 HB ILE 19 - H ILE 22 far 0 100 0 - 5.4-5.7 HG12 ILE 19 - H ILE 22 far 0 100 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 6204 from nnoeabs.peaks (1.79, 7.92, 119.44 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + H ILE 22 OK 100 100 100 100 3.4-4.1 1.8/6203=73, 4.6=54...(14) HG3 ARG 25 + H ILE 22 OK 24 100 30 80 4.0-7.5 ~542=22, ~541=21...(11) HG2 ARG 25 - H ILE 22 poor 20 99 25 80 4.2-7.5 ~542=22, ~541=21...(11) Violated in 2 structures by 0.02 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 3.5-5.3 1.8/6206=98, 2.9/6203=97...(10) Violated in 0 structures by 0.00 A. Peak 6206 from nnoeabs.peaks (1.59, 7.92, 119.44 ppm; 4.66 A increased from 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 21 + H ILE 22 OK 100 100 100 100 3.5-4.7 2.9/6203=81...(8) HG LEU 20 - H ILE 22 far 0 60 0 - 6.2-6.6 HB3 LEU 35 - H ILE 22 far 0 97 0 - 7.6-8.2 Violated in 2 structures by 0.00 A. Peak 6207 from nnoeabs.peaks (1.63, 7.92, 119.44 ppm; 4.68 A increased from 3.74 A): 2 out of 3 assignments used, quality = 0.95: HD3 LYS 21 + H ILE 22 OK 83 100 85 98 4.2-5.5 3.6/6203=71, 462/4.6=50...(6) * HD2 LYS 21 + H ILE 22 OK 73 100 75 98 4.6-5.7 3.6/6203=71, 3.6/6204=50...(6) HG LEU 20 - H ILE 22 far 0 99 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 6208 from nnoeabs.peaks (1.63, 7.92, 119.44 ppm; 4.68 A increased from 3.74 A): 2 out of 3 assignments used, quality = 0.95: * HD3 LYS 21 + H ILE 22 OK 83 100 85 98 4.2-5.5 3.6/6203=71, 462/4.6=50...(6) HD2 LYS 21 + H ILE 22 OK 73 100 75 98 4.6-5.7 3.6/6203=71, 3.6/6204=50...(6) HG LEU 20 - H ILE 22 far 0 99 0 - 6.2-6.6 Violated in 0 structures by 0.00 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 2.8-2.9 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 2.4-2.5 544=78, 562/6214=51...(16) 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...(15) 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 4 assignments used, quality = 1.00: * HG12 ILE 22 + H ILE 22 OK 100 100 100 100 2.2-2.4 560=81, 562/6212=61...(17) HD2 LYS 26 - H ILE 22 far 0 99 0 - 7.0-11.5 HD3 LYS 26 - H ILE 22 far 0 99 0 - 7.1-11.0 HB2 LYS 26 - H ILE 22 far 0 63 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (1.01, 7.92, 119.44 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 22 + H ILE 22 OK 100 100 100 100 3.6-3.9 1.8/6214=84, 568=82...(14) QG2 ILE 19 - H ILE 22 far 14 97 15 - 4.3-4.8 QG1 VAL 50 - H ILE 22 far 0 90 0 - 5.2-5.8 QD1 LEU 29 - H ILE 22 far 0 97 0 - 6.1-6.8 Violated in 2 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 3.2-3.4 576=98, 2.1/6214=84...(18) QD1 LEU 17 - H ILE 22 far 0 78 0 - 5.3-6.2 QD2 LEU 20 - H ILE 22 far 0 99 0 - 6.3-6.7 HG2 LYS 51 - H ILE 22 far 0 99 0 - 8.6-10.9 HG3 LYS 51 - H ILE 22 far 0 100 0 - 9.0-11.3 QG2 ILE 38 - H ILE 22 far 0 99 0 - 9.3-10.0 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 2 assignments used, quality = 1.00: * H HIS 23 + H ILE 22 OK 100 100 100 100 2.5-2.8 6224=100, 6226/6212=56...(12) H SER 24 + H ILE 22 OK 50 63 100 79 3.7-3.9 4.6/6224=36, 7525/4.0=17...(10) 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 = 0.95: * H SER 24 + H ILE 22 OK 86 100 100 86 3.7-3.9 4.6/6224=36, 7525/4.0=28...(11) H HIS 23 + H ILE 22 OK 61 63 100 96 2.5-2.8 6224=63, 4.4/6212=42...(11) 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 1 assignment used, quality = 1.00: * HA ILE 19 + H HIS 23 OK 100 100 100 100 3.9-4.3 333/6226=79...(9) 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 = 0.96: * HA LEU 20 + H HIS 23 OK 96 100 100 96 3.4-3.7 383=63, 6239/4.6=48...(7) HA2 GLY 52 - H HIS 23 far 0 90 0 - 9.9-10.8 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 4.0-4.5 6194/6224=93...(9) 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 90 100 100 90 4.3-4.9 3.6/6224=66, 3.0/6222=39...(7) HA2 GLY 47 - H HIS 23 far 0 68 0 - 9.1-10.5 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 2.5-2.8 6217=66, 6212/6226=56...(12) H LYS 51 - H HIS 23 far 0 90 0 - 7.4-8.2 H THR 55 - H HIS 23 far 0 78 0 - 7.7-8.6 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 89 97 100 91 4.3-4.9 3.6/6224=69, 3.0/6222=41...(7) 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 = 1.00: * HB ILE 22 + H HIS 23 OK 100 100 100 100 2.3-2.8 551=82, 2.1/6227=56...(14) 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 3.1-3.6 2.1/6226=79, 4.3=72...(15) 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 4.3-4.5 562/6226=95, 2.1/6230=85...(11) HD3 LYS 26 - H HIS 23 far 10 99 10 - 5.4-9.9 HD2 LYS 26 - H HIS 23 far 5 99 5 - 5.3-10.2 HB2 LYS 26 - H HIS 23 far 0 63 0 - 6.9-9.0 HB2 LYS 51 - H HIS 23 far 0 71 0 - 8.6-9.3 QB ALA 77 - H HIS 23 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (1.01, 8.14, 116.28 ppm; 4.43 A): 3 out of 4 assignments used, quality = 0.98: QG2 ILE 19 + H HIS 23 OK 94 97 100 97 3.5-4.1 3.2/6220=54...(10) QG1 VAL 50 + H HIS 23 OK 58 90 100 64 4.4-5.0 8145/6.0=27...(6) * HG13 ILE 22 + H HIS 23 OK 25 100 25 100 4.9-5.2 2.9/6226=81, 537/3.6=72...(12) QD1 LEU 29 - H HIS 23 far 0 97 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 6230 from nnoeabs.peaks (0.76, 8.14, 116.28 ppm; 4.61 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 22 + H HIS 23 OK 100 100 100 100 4.1-4.5 583=94, 578/6226=80...(13) QD2 LEU 20 - H HIS 23 far 0 99 0 - 5.8-6.2 HG2 LYS 51 - H HIS 23 far 0 99 0 - 6.2-8.5 QD1 LEU 17 - H HIS 23 far 0 78 0 - 6.6-7.1 HG3 LYS 51 - H HIS 23 far 0 100 0 - 6.6-9.0 QG2 ILE 38 - H HIS 23 far 0 99 0 - 9.0-9.5 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 - 8.6-8.9 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 = 0.97: * HB2 HIS 23 + H HIS 23 OK 84 100 100 84 2.3-2.4 4.0=60, 1.8/603=20...(9) HB3 HIS 23 + H HIS 23 OK 84 100 100 84 3.5-3.6 4.0=60, 1.8/603=20...(9) 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 = 0.97: HB2 HIS 23 + H HIS 23 OK 84 100 100 84 2.3-2.4 4.0=60, 1.8/603=20...(9) * HB3 HIS 23 + H HIS 23 OK 84 100 100 84 3.5-3.6 4.0=60, 1.8/603=20...(9) 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 96 100 100 96 3.9-4.1 6258/3.0=53, 6257=50...(9) * HD2 HIS 23 + H HIS 23 OK 94 100 100 94 3.6-3.9 7378/6220=32, 6.0=28...(11) HZ PHE 74 - H HIS 23 far 0 98 0 - 6.4-7.2 QD PHE 74 - H HIS 23 far 0 97 0 - 8.7-9.5 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 96 100 100 96 3.9-4.1 6258/3.0=53, 6257=50...(9) HD2 HIS 23 + H HIS 23 OK 94 100 100 94 3.6-3.9 7378/6220=32, 6.0=28...(11) HZ PHE 74 - H HIS 23 far 0 99 0 - 6.4-7.2 QD PHE 74 - H HIS 23 far 0 98 0 - 8.7-9.5 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; 4.65 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.84: * HA LEU 20 + H SER 24 OK 84 100 100 84 4.1-4.6 6221/4.6=47, 384/4.7=24...(8) Violated in 0 structures by 0.00 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...(12) HA ILE 22 + H SER 24 OK 90 97 100 92 3.6-3.9 540/6259=42, 3.0/6218=37...(12) 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 3.7-3.9 6224/4.6=83, 4.0/7525=72...(12) H THR 55 - H SER 24 far 0 78 0 - 7.7-8.8 H LYS 51 - H SER 24 far 0 90 0 - 9.1-10.0 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 LYS 21 + H SER 24 OK 95 97 100 98 3.3-3.7 8975/7512=57...(12) * HA ILE 22 + H SER 24 OK 94 100 100 94 3.6-3.9 540/6259=47, 3.2/7525=40...(12) 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 3.3-3.4 3.6=100 HA LYS 26 - H SER 24 far 0 87 0 - 7.0-7.2 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: * HB2 HIS 23 + H SER 24 OK 85 100 100 85 3.2-3.5 4.7=62, 1.8/609=23...(7) HB3 HIS 23 + H SER 24 OK 85 100 100 85 3.9-4.1 4.7=62, 1.8/609=23...(7) 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: HB2 HIS 23 + H SER 24 OK 85 100 100 85 3.2-3.5 4.7=62, 1.8/609=23...(7) * HB3 HIS 23 + H SER 24 OK 85 100 100 85 3.9-4.1 4.7=62, 1.8/609=23...(7) 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 = 1.00: H ARG 25 + H SER 24 OK 100 100 100 100 2.1-2.2 6259=100, 7515/7512=29...(16) HZ PHE 74 - H SER 24 far 0 98 0 - 5.0-6.0 ! HD2 HIS 23 - H SER 24 far 0 100 0 - 5.5-6.0 QD PHE 74 - H SER 24 far 0 97 0 - 7.8-8.7 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 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (4.35, 8.16, 113.76 ppm; 3.90 A increased from 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 24 + H SER 24 OK 100 100 100 100 3.7-3.7 4.1=87, 1.8/6251=82...(10) HA ASP 18 - H SER 24 far 0 97 0 - 7.6-8.0 HA MET 27 - H SER 24 far 0 60 0 - 7.6-8.0 Violated in 0 structures by 0.00 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 2.6-3.0 4.1=69, 1.8/6250=65...(10) Violated in 0 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 = 1.00: * H ARG 25 + H SER 24 OK 100 100 100 100 2.1-2.2 6259=100, 7515/7512=29...(16) HZ PHE 74 - H SER 24 far 0 99 0 - 5.0-6.0 HD2 HIS 23 - H SER 24 far 0 100 0 - 5.5-6.0 QD PHE 74 - H SER 24 far 0 98 0 - 7.8-8.7 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 = 0.99: HA ILE 22 + H ARG 25 OK 96 97 100 99 3.2-3.7 540=63, 542/6265=52...(12) * HA LYS 21 + H ARG 25 OK 63 100 70 90 4.3-5.1 8975/7515=47, 615/4.3=39...(9) 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 99 100 100 99 3.2-3.7 540=68, 542/6265=55...(12) HA LYS 21 + H ARG 25 OK 66 97 75 90 4.3-5.1 8975/7515=47, 615/4.3=39...(9) 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 = 0.85: * H HIS 23 + H ARG 25 OK 61 100 70 88 3.9-4.1 3.0/6258=39, 4.6/6252=33...(9) H SER 24 + H ARG 25 OK 61 63 100 96 2.1-2.2 6252=63, 3.6/6258=34...(16) Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (4.49, 7.16, 122.44 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.96: * HA HIS 23 + H ARG 25 OK 96 100 100 96 3.7-4.0 3.6/6259=74, 3.0/6257=39...(5) HA LYS 26 - H ARG 25 far 0 87 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 6259 from nnoeabs.peaks (8.16, 7.16, 122.44 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * H SER 24 + H ARG 25 OK 99 100 100 99 2.1-2.2 6252=92, 7512/7515=27...(16) H HIS 23 - H ARG 25 far 0 63 0 - 3.9-4.1 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 3.3-3.3 3.6=100 HA LEU 29 - H ARG 25 far 0 97 0 - 9.0-9.5 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 4.2-4.5 4.3=100 HA MET 27 - H ARG 25 far 0 60 0 - 6.9-7.0 HA ASP 18 - H ARG 25 far 0 97 0 - 8.6-9.4 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 3.5-4.4 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 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6264 from nnoeabs.peaks (1.92, 7.16, 122.44 ppm; 3.60 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 25 + H ARG 25 OK 100 100 100 100 3.3-3.6 1.8/6265=87, 637=75...(14) HB VAL 69 - H ARG 25 far 0 78 0 - 9.6-10.1 Violated in 3 structures by 0.00 A. Peak 6265 from nnoeabs.peaks (2.03, 7.16, 122.44 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.95: * HB3 ARG 25 + H ARG 25 OK 95 100 100 95 2.1-2.7 647=54, 1.8/6264=51...(13) HB3 LYS 26 - H ARG 25 far 0 90 0 - 5.2-6.2 HB3 MET 27 - H ARG 25 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 6266 from nnoeabs.peaks (1.80, 7.16, 122.44 ppm; 4.02 A increased from 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + H ARG 25 OK 100 100 100 100 2.0-4.4 2.9/6265=78, 2.9/6264=68...(20) HG3 ARG 25 + H ARG 25 OK 100 100 100 100 2.0-4.0 2.9/6265=78, 2.9/6264=68...(20) HB3 LYS 21 - H ARG 25 far 0 99 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 6267 from nnoeabs.peaks (1.80, 7.16, 122.44 ppm; 4.02 A increased from 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + H ARG 25 OK 100 100 100 100 2.0-4.0 2.9/6265=78, 2.9/6264=68...(20) HG2 ARG 25 + H ARG 25 OK 100 100 100 100 2.0-4.4 2.9/6265=78, 2.9/6264=68...(20) HB3 LYS 21 - H ARG 25 far 0 100 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 6268 from nnoeabs.peaks (3.22, 7.16, 122.44 ppm; 5.22 A increased from 4.64 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 25 + H ARG 25 OK 100 100 100 100 3.1-5.1 3.8/6265=91, 3.8/6264=83...(19) HD3 ARG 25 + H ARG 25 OK 100 100 100 100 3.5-5.2 3.8/6265=91, 3.8/6264=83...(20) Violated in 0 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (3.22, 7.16, 122.44 ppm; 5.22 A increased from 4.64 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + H ARG 25 OK 100 100 100 100 3.1-5.1 3.8/6265=91, 3.8/6264=83...(19) * HD3 ARG 25 + H ARG 25 OK 100 100 100 100 3.5-5.2 3.8/6265=91, 3.8/6264=83...(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 2.5-2.6 6276=85, 6275/3.6=48...(16) 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): 1 out of 2 assignments used, quality = 0.87: HA LYS 26 + H LYS 26 OK 87 87 100 100 2.9-2.9 3.0=100 ! HA HIS 23 - H LYS 26 far 0 100 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 6274 from nnoeabs.peaks (8.16, 8.06, 115.31 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: * H SER 24 + H LYS 26 OK 99 100 100 99 4.1-4.3 6259/6270=78...(8) H HIS 23 - H LYS 26 far 0 63 0 - 5.9-6.2 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 = 0.80: * HA SER 24 + H LYS 26 OK 80 100 100 80 3.2-3.4 3.6/6270=51, 3.0/6274=45...(4) HA LEU 29 - H LYS 26 far 0 97 0 - 8.7-9.1 Violated in 0 structures by 0.00 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 2.5-2.6 6270=100, 3.6/6275=53...(17) HZ PHE 74 - H LYS 26 far 0 99 0 - 7.3-8.3 HD2 HIS 23 - H LYS 26 far 0 100 0 - 8.9-9.0 QD PHE 74 - H LYS 26 far 0 98 0 - 9.8-10.5 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 3.3-3.4 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 3.5-4.5 4.4=100 HB VAL 69 - H LYS 26 far 0 78 0 - 9.2-9.8 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 = 0.99: * HB3 ARG 25 + H LYS 26 OK 94 100 100 94 3.2-4.0 4.4=65, 6265/6270=58...(9) HB3 LYS 26 + H LYS 26 OK 90 90 100 99 3.2-3.8 4.0=82, 1.8/704=70...(13) HB3 MET 27 - H LYS 26 far 0 100 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 6280 from nnoeabs.peaks (1.80, 8.06, 115.31 ppm; 5.18 A increased from 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 25 + H LYS 26 OK 99 100 100 99 2.9-5.2 4.8/6270=66, 2.9/6279=46...(11) HG3 ARG 25 + H LYS 26 OK 99 100 100 99 3.0-5.4 4.8/6270=66, 2.9/6279=46...(11) HB3 LYS 21 - H LYS 26 far 0 99 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6281 from nnoeabs.peaks (1.80, 8.06, 115.31 ppm; 5.18 A increased from 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 25 + H LYS 26 OK 99 100 100 99 3.0-5.4 4.8/6270=66, 2.9/6279=46...(11) HG2 ARG 25 + H LYS 26 OK 99 100 100 99 2.9-5.2 4.8/6270=66, 2.9/6279=46...(11) HB3 LYS 21 - H LYS 26 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (4.47, 8.06, 115.31 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 26 + H LYS 26 OK 100 100 100 100 2.9-2.9 3.0=100 HA HIS 23 - H LYS 26 far 0 89 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (1.69, 8.06, 115.31 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.98: * HB2 LYS 26 + H LYS 26 OK 98 100 100 98 2.3-3.6 704=75, 6297/6295=40...(13) HD2 LYS 26 - H LYS 26 poor 19 81 25 92 3.2-5.2 3.7/704=40, 3.0/6288=26...(17) HD3 LYS 26 - H LYS 26 poor 16 78 20 - 2.1-5.2 HG12 ILE 22 - H LYS 26 far 0 63 0 - 7.9-8.7 Violated in 2 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 3.2-3.8 4.0=90, 1.8/704=74...(13) HB3 ARG 25 + H LYS 26 OK 85 90 100 94 3.2-4.0 4.4=71, 6265/6270=49...(9) HB3 MET 27 - H LYS 26 far 0 83 0 - 5.5-5.7 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: HG3 LYS 26 + H LYS 26 OK 99 100 100 99 2.1-4.1 2.9/704=56, 4.7=52...(22) * HG2 LYS 26 + H LYS 26 OK 99 100 100 99 2.0-4.4 2.9/704=56, 4.7=52...(21) QB ALA 61 - H LYS 26 far 0 95 0 - 10.0-10.7 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: * HG3 LYS 26 + H LYS 26 OK 99 100 100 99 2.1-4.1 2.9/704=56, 4.7=52...(22) HG2 LYS 26 + H LYS 26 OK 99 100 100 99 2.0-4.4 2.9/704=56, 4.7=52...(21) QB ALA 61 - H LYS 26 far 0 95 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 6289 from nnoeabs.peaks (1.67, 8.06, 115.31 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.83: HB2 LYS 26 + H LYS 26 OK 78 81 100 97 2.3-3.6 4.0=69, 6301/6295=40...(12) * HD2 LYS 26 + H LYS 26 OK 23 100 25 92 3.2-5.2 3.7/704=40, 3.0/6288=26...(17) HD3 LYS 26 - H LYS 26 poor 20 100 20 - 2.1-5.2 HG12 ILE 22 - H LYS 26 far 0 99 0 - 7.9-8.7 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 = 0.92: HB2 LYS 26 + H LYS 26 OK 78 78 100 99 2.3-3.6 4.0=99 HD2 LYS 26 + H LYS 26 OK 44 100 45 97 3.2-5.2 3.7/704=52, 3.0/6288=32...(17) * HD3 LYS 26 + H LYS 26 OK 39 100 40 97 2.1-5.2 3.7/704=52, 3.0/6287=32...(17) HG12 ILE 22 - H LYS 26 far 0 99 0 - 7.9-8.7 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 2.0-2.2 6295=100, 7531/3.6=36...(12) 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 = 0.97: * H LYS 26 + H MET 27 OK 97 100 100 97 2.0-2.2 6293=84, 3.6/7531=32...(10) 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 3.4-3.5 3.6=100 HA HIS 23 - H MET 27 far 0 89 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (1.69, 7.62, 119.04 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + H MET 27 OK 100 100 100 100 2.9-4.3 4.3=95, 704/6295=61...(8) HD3 LYS 26 - H MET 27 poor 16 78 20 - 3.5-6.6 HD2 LYS 26 - H MET 27 far 8 81 10 - 4.5-6.5 HG12 ILE 22 - H MET 27 far 0 63 0 - 9.6-10.2 Violated in 1 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (2.05, 7.62, 119.04 ppm; 3.79 A increased from 3.57 A): 2 out of 3 assignments used, quality = 0.99: * HB3 LYS 26 + H MET 27 OK 96 100 100 96 3.6-4.3 4.3=68, 1.8/6297=62...(7) HB3 MET 27 + H MET 27 OK 83 83 100 100 3.6-3.7 1.8/6306=87, 4.0=87...(12) HB3 ARG 25 - H MET 27 far 0 90 0 - 5.2-5.7 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 3 assignments used, quality = 1.00: HG3 LYS 26 + H MET 27 OK 99 100 100 99 2.3-5.3 2.9/6297=81, 4.7/6295=68...(7) * HG2 LYS 26 + H MET 27 OK 99 100 100 99 3.4-5.4 2.9/6297=81, 4.7/6295=68...(7) QB ALA 61 - H MET 27 far 0 95 0 - 8.3-9.1 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 3 assignments used, quality = 1.00: * HG3 LYS 26 + H MET 27 OK 99 100 100 99 2.3-5.3 2.9/6297=81, 4.7/6295=68...(7) HG2 LYS 26 + H MET 27 OK 99 100 100 99 3.4-5.4 2.9/6297=81, 4.7/6295=68...(7) QB ALA 61 - H MET 27 far 0 95 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (1.67, 7.62, 119.04 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.80: HB2 LYS 26 + H MET 27 OK 80 81 100 99 2.9-4.3 4.3=95, 4.0/6295=60...(6) HD3 LYS 26 - H MET 27 poor 20 100 20 - 3.5-6.6 ! HD2 LYS 26 - H MET 27 far 10 100 10 - 4.5-6.5 HG12 ILE 22 - H MET 27 far 0 99 0 - 9.6-10.2 Violated in 1 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 = 0.88: HB2 LYS 26 + H MET 27 OK 78 78 100 100 2.9-4.3 4.3=100 * HD3 LYS 26 + H MET 27 OK 26 100 30 86 3.5-6.6 6.0/6295=40, 3.7/6298=37...(6) HD2 LYS 26 + H MET 27 OK 25 100 30 83 4.5-6.5 6.0/6295=40, 3.7/6298=37...(5) HG12 ILE 22 - H MET 27 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (4.33, 7.62, 119.04 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 27 + H MET 27 OK 100 100 100 100 2.9-2.9 2.9=100 HB2 SER 24 - H MET 27 far 0 60 0 - 4.1-4.5 HA VAL 69 - H MET 27 far 0 98 0 - 9.8-10.2 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 = 0.96: * HB2 MET 27 + H MET 27 OK 96 100 100 96 2.3-2.5 4.0=55, 835/833=39...(12) Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (2.03, 7.62, 119.04 ppm; 3.68 A increased from 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 27 + H MET 27 OK 100 100 100 100 3.6-3.7 1.8/6306=84, 4.0=79...(12) HB3 LYS 26 + H MET 27 OK 79 83 100 95 3.6-4.3 4.3=62, 1.8/6297=58...(7) HB3 ARG 25 - H MET 27 far 0 100 0 - 5.2-5.7 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 2 assignments used, quality = 1.00: HG3 MET 27 + H MET 27 OK 97 100 100 97 2.5-3.0 2.8/6306=52, 3.3/6310=37...(17) * HG2 MET 27 + H MET 27 OK 82 100 85 97 3.3-4.0 2.8/6306=52, 3.3/6310=37...(16) Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (2.54, 7.62, 119.04 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 27 + H MET 27 OK 97 100 100 97 2.5-3.0 2.8/6306=52, 3.3/6310=37...(17) HG2 MET 27 + H MET 27 OK 82 100 85 97 3.3-4.0 2.8/6306=52, 3.3/6310=37...(16) Violated in 0 structures by 0.00 A. Peak 6310 from nnoeabs.peaks (2.10, 7.62, 119.04 ppm; 3.92 A increased from 3.49 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + H MET 27 OK 100 100 100 100 3.7-3.9 833=75, 835/4.0=65...(14) Violated in 1 structures by 0.00 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 - 9.3-9.7 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 2.5-2.6 800=67, 3.0/6316=38...(10) HB2 SER 24 - H ASN 28 far 0 60 0 - 5.9-6.4 HA VAL 69 - H ASN 28 far 0 98 0 - 6.4-6.9 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 3.3-3.9 1.8/6316=82, 3.0/6314=72...(9) Violated in 1 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 1.9-2.5 1.8/6315=64, 3.0/6314=63...(8) HB3 LYS 26 - H ASN 28 far 0 83 0 - 6.8-8.1 HB3 ARG 25 - H ASN 28 far 0 100 0 - 9.5-9.9 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 2 assignments used, quality = 1.00: * HG2 MET 27 + H ASN 28 OK 100 100 100 100 2.7-4.2 2.8/6316=75, 2.8/6315=69...(7) HG3 MET 27 + H ASN 28 OK 55 100 55 100 3.7-4.9 2.8/6316=75, 2.8/6315=69...(7) 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 2 assignments used, quality = 1.00: HG2 MET 27 + H ASN 28 OK 100 100 100 100 2.7-4.2 2.8/6316=75, 2.8/6315=69...(7) * HG3 MET 27 + H ASN 28 OK 55 100 55 100 3.7-4.9 2.8/6316=75, 2.8/6315=69...(7) Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (2.10, 8.93, 120.99 ppm; 4.17 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + H ASN 28 OK 100 100 100 100 3.9-4.1 815/6316=72, 835/4.2=67...(9) Violated in 0 structures by 0.00 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 2.4-3.2 1.8/6322=75, 848=74...(7) Violated in 0 structures by 0.00 A. Peak 6322 from nnoeabs.peaks (2.75, 8.93, 120.99 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.97: * HB3 ASN 28 + H ASN 28 OK 97 100 100 97 2.2-3.1 855=74, 1.8/6321=65...(7) Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (7.26, 8.93, 120.99 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 28 + H ASN 28 OK 100 100 100 100 4.7-4.9 6333=100, 6336/6322=88...(4) QE PHE 74 - H ASN 28 far 0 89 0 - 6.1-7.3 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...(5) H ALA 57 - H ASN 28 far 0 92 0 - 9.8-10.3 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 4.4-4.8 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 3.5-3.7 3.5=100 Violated in 0 structures by 0.00 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 3.5-3.7 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 1 assignment used, quality = 1.00: * HD22 ASN 28 + HD21 ASN 28 OK 100 100 100 100 1.7-1.7 1.7=100 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 4.7-4.9 6324=98, 6322/6336=87...(4) Violated in 0 structures by 0.00 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 2.4-2.8 3.5=100 Violated in 0 structures by 0.00 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 2.3-2.7 3.5=99, 7589/7596=34...(5) Violated in 0 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 - 5.4-8.1 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...(7) 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 3.5-4.4 4.3=100 Violated in 1 structures by 0.00 A. Peak 6342 from nnoeabs.peaks (2.75, 8.34, 123.43 ppm; 4.66 A increased from 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 28 + H LEU 29 OK 100 100 100 100 4.2-4.6 4.3=100 HB2 PHE 74 - H LEU 29 far 0 97 0 - 9.8-10.5 HE3 LYS 21 - H LEU 29 far 0 97 0 - 9.9-12.9 Violated in 0 structures by 0.00 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 - 6.3-6.9 HB THR 70 - H LEU 29 far 0 87 0 - 9.9-10.3 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: * HB2 LEU 29 + H LEU 29 OK 92 100 100 92 2.5-2.6 870=43, 1.8/6347=37...(9) HG LEU 29 + H LEU 29 OK 92 100 100 92 2.6-2.8 886=46, 2.1/902=33...(8) HB3 ARG 66 - H LEU 29 far 0 85 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (1.59, 8.34, 123.43 ppm; 3.83 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + H LEU 29 OK 100 100 100 100 3.6-3.7 4.1=84, 1.8/870=78...(9) HG3 ARG 31 - H LEU 29 far 0 68 0 - 7.3-10.5 HG3 LYS 21 - H LEU 29 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 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: HB2 LEU 29 + H LEU 29 OK 92 100 100 92 2.5-2.6 870=43, 1.8/6347=37...(9) * HG LEU 29 + H LEU 29 OK 92 100 100 92 2.6-2.8 886=46, 2.1/902=33...(8) HB3 ARG 66 - H LEU 29 far 0 81 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 6349 from nnoeabs.peaks (1.00, 8.34, 123.43 ppm; 3.96 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 29 + H LEU 29 OK 100 100 100 100 3.7-3.9 894=82, 2.1/886=78...(8) QG2 VAL 69 - H LEU 29 far 11 76 15 - 4.4-4.8 Violated in 0 structures by 0.00 A. Peak 6350 from nnoeabs.peaks (1.04, 8.34, 123.43 ppm; 3.98 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + H LEU 29 OK 100 100 100 100 3.5-3.8 902=100, 2.1/886=78...(9) Violated in 0 structures by 0.00 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 4.5-4.6 4.5=100 H SER 24 - H LEU 29 far 0 93 0 - 8.3-8.9 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 4.5-4.6 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 2.2-2.4 3.6=57, 3.0/6356=35...(11) HB THR 70 - H THR 30 far 0 87 0 - 5.6-5.9 HA SER 24 - H THR 30 far 0 97 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 6355 from nnoeabs.peaks (1.85, 8.18, 116.29 ppm; 4.10 A increased from 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + H THR 30 OK 100 100 100 100 3.5-4.1 1.8/6356=86, 3.0/6354=80...(9) HG LEU 29 - H THR 30 far 0 100 0 - 4.9-5.1 HB3 ARG 66 - H THR 30 far 0 85 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6356 from nnoeabs.peaks (1.59, 8.18, 116.29 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 29 + H THR 30 OK 100 100 100 100 2.3-3.1 885=70, 3.0/6354=69...(11) HG3 ARG 31 - H THR 30 far 0 68 0 - 6.7-8.4 HG12 ILE 38 - H THR 30 far 0 71 0 - 8.4-9.0 HB3 LEU 35 - H THR 30 far 0 96 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 6357 from nnoeabs.peaks (1.85, 8.18, 116.29 ppm; 4.10 A increased from 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 29 + H THR 30 OK 100 100 100 100 3.5-4.1 1.8/6356=86, 3.0/6354=80...(9) ! HG LEU 29 - H THR 30 far 0 100 0 - 4.9-5.1 HB3 ARG 66 - H THR 30 far 0 81 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6358 from nnoeabs.peaks (1.00, 8.18, 116.29 ppm; 4.60 A increased from 3.87 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 29 + H THR 30 OK 100 100 100 100 4.4-5.0 2.1/909=89, 3.1/6356=78...(11) QG2 VAL 69 + H THR 30 OK 70 76 100 92 4.3-5.0 4.0/8633=56, 2.1/7661=47...(7) HG13 ILE 38 - H THR 30 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 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 3.2-3.5 909=100, 903/6354=74...(15) HB2 LEU 35 - H THR 30 far 0 76 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (4.03, 8.18, 116.29 ppm; 3.53 A): 1 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 far 0 100 0 - 5.4-5.9 HA2 GLY 32 - H THR 30 far 0 97 0 - 7.1-7.9 HB3 SER 24 - H THR 30 far 0 60 0 - 8.1-8.7 HA PHE 74 - H THR 30 far 0 100 0 - 8.7-9.4 HA ALA 61 - H THR 30 far 0 83 0 - 9.3-9.8 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 2.4-2.8 915=100, 2.1/6362=69...(9) HA ARG 31 - H THR 30 far 0 99 0 - 5.3-5.6 HA ASP 73 - H THR 30 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6362 from nnoeabs.peaks (1.28, 8.18, 116.29 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 30 + H THR 30 OK 100 100 100 100 2.0-2.3 920=88, 2.1/915=64...(13) QG2 THR 70 - H THR 30 far 0 85 0 - 4.2-4.7 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 4.5-4.6 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 4.5-4.6 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 = 0.94: * HA THR 30 + H ARG 31 OK 94 100 100 94 2.5-2.7 914=82, 3.2/6368=33...(6) HA2 GLY 32 - H ARG 31 far 0 97 0 - 4.7-5.8 HA ILE 33 - H ARG 31 far 0 100 0 - 6.1-6.9 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 2.9-2.9 3.0=100 * HB THR 30 + H ARG 31 OK 93 100 100 93 3.5-3.7 919=59, 3.0/6366=53...(5) 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 = 0.99: * QG2 THR 30 + H ARG 31 OK 99 100 100 99 2.5-3.2 924=81, 3.2/6366=65...(7) QG2 THR 70 - H ARG 31 far 0 85 0 - 4.9-5.8 Violated in 0 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 2.9-2.9 3.0=100 HB THR 30 + H ARG 31 OK 93 99 100 93 3.5-3.7 919=58, 3.0/6366=53...(5) 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 = 0.88: * HB2 ARG 31 + H ARG 31 OK 85 100 90 94 2.3-3.7 4.0=40, 2.9/6372=30...(15) HB3 ARG 31 + H ARG 31 OK 23 100 25 93 2.5-3.7 4.0=40, 2.9/6372=30...(14) Violated in 1 structures by 0.01 A. Peak 6371 from nnoeabs.peaks (1.79, 8.43, 124.56 ppm; 2.95 A): 2 out of 2 assignments used, quality = 0.88: HB2 ARG 31 + H ARG 31 OK 85 100 90 94 2.3-3.7 4.0=40, 2.9/6372=30...(15) * HB3 ARG 31 + H ARG 31 OK 23 100 25 93 2.5-3.7 4.0=40, 2.9/6372=30...(14) Violated in 1 structures by 0.01 A. Peak 6372 from nnoeabs.peaks (1.71, 8.43, 124.56 ppm; 4.14 A increased from 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 31 + H ARG 31 OK 100 100 100 100 2.0-4.0 952=78, 929/3.0=76...(17) Violated in 0 structures by 0.00 A. Peak 6373 from nnoeabs.peaks (1.62, 8.43, 124.56 ppm; 4.23 A increased from 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 31 + H ARG 31 OK 100 100 100 100 2.8-4.2 1.8/6372=79, 4.6=76...(15) HB3 LEU 29 - H ARG 31 far 0 68 0 - 6.1-6.3 HG2 ARG 66 - H ARG 31 far 0 99 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 6374 from nnoeabs.peaks (3.19, 8.43, 124.56 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.99: HD3 ARG 31 + H ARG 31 OK 94 99 95 100 2.0-5.7 3.0/6372=78, 3.0/6373=76...(17) * HD2 ARG 31 + H ARG 31 OK 90 100 90 100 1.9-5.8 3.0/6372=78, 3.0/6373=76...(17) HD2 ARG 66 - H ARG 31 far 0 100 0 - 9.5-11.7 Violated in 1 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (3.18, 8.43, 124.56 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.99: * HD3 ARG 31 + H ARG 31 OK 95 100 95 100 2.0-5.7 3.0/6372=78, 3.0/6373=76...(17) HD2 ARG 31 + H ARG 31 OK 89 99 90 100 1.9-5.8 3.0/6372=78, 3.0/6373=76...(17) HD2 ARG 66 - H ARG 31 far 0 100 0 - 9.5-11.7 Violated in 1 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 2.0-4.0 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 2.0-4.0 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): 1 out of 2 assignments used, quality = 1.00: * HA ARG 31 + H GLY 32 OK 100 100 100 100 2.2-3.4 3.6=100 HB THR 30 - H GLY 32 poor 14 99 35 41 4.0-6.0 919/4.7=35, 3.0/6386=10 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 3.8-4.4 4.7=99 * HB2 ARG 31 + H GLY 32 OK 99 100 100 99 4.0-4.6 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 3.8-4.4 4.7=99 HB2 ARG 31 + H GLY 32 OK 99 100 100 99 4.0-4.6 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 3.6-5.4 960=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 3 assignments used, quality = 1.00: * HG3 ARG 31 + H GLY 32 OK 100 100 100 100 2.8-6.0 1.8/960=81, 6373/4.7=76...(8) HB3 LEU 29 + H GLY 32 OK 23 68 95 35 5.2-6.6 7616/6390=25...(3) HG12 ILE 38 - H GLY 32 far 0 100 0 - 9.5-10.2 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 2.6-3.0 3.0=100 HA ILE 33 + H GLY 32 OK 76 97 100 78 4.1-4.6 3.0/6390=65, ~6391=16...(5) HA THR 30 + H GLY 32 OK 47 97 65 75 4.2-5.4 6366/4.7=54, 7659/4.7=38...(4) 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 2.4-2.9 3.0=100 HA LEU 35 - H GLY 32 far 0 65 0 - 9.2-10.3 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 1.8-2.5 6390=100, 7713/3.6=59...(5) QE PHE 74 - H GLY 32 far 0 78 0 - 8.6-9.5 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 = 0.98: * H GLY 32 + H ILE 33 OK 98 100 100 98 1.8-2.5 6388=91, 3.6/7713=56...(5) 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 = 0.99: HA ILE 33 + H ILE 33 OK 97 97 100 100 2.7-2.9 3.0=100 * HA2 GLY 32 + H ILE 33 OK 79 100 100 79 3.0-3.4 3.5=66, 3.0/6390=32...(4) HA THR 30 - H ILE 33 far 0 97 0 - 5.1-5.8 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 3.2-3.5 3.5=100 HA LEU 35 - H ILE 33 far 0 65 0 - 7.6-7.9 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 2.7-2.9 3.0=100 HA2 GLY 32 + H ILE 33 OK 77 97 100 79 3.0-3.4 3.5=66, 3.0/6390=32...(4) HA THR 30 - H ILE 33 far 0 100 0 - 5.1-5.8 HB3 SER 24 - H ILE 33 far 0 60 0 - 9.9-10.8 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 = 0.96: * HB ILE 33 + H ILE 33 OK 96 100 100 96 2.1-2.2 1004=63, 2.1/6395=41...(15) HB2 GLN 71 - H ILE 33 far 0 81 0 - 5.8-6.5 HB3 ARG 36 - H ILE 33 far 0 76 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 6395 from nnoeabs.peaks (0.67, 7.26, 121.91 ppm; 3.39 A increased from 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=82, 1012=66...(15) Violated in 1 structures by 0.00 A. Peak 6396 from nnoeabs.peaks (1.11, 7.26, 121.91 ppm; 4.60 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 33 + H ILE 33 OK 100 100 100 100 4.2-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6397 from nnoeabs.peaks (1.51, 7.26, 121.91 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 33 + H ILE 33 OK 100 100 100 100 3.3-3.7 1028=89, 3.0/6394=76...(12) Violated in 0 structures by 0.00 A. Peak 6398 from nnoeabs.peaks (0.91, 7.26, 121.91 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 33 + H ILE 33 OK 100 100 100 100 4.0-4.2 3.2/6394=84, 2.1/6397=82...(13) Violated in 0 structures by 0.00 A. Peak 6399 from nnoeabs.peaks (9.21, 7.26, 121.91 ppm; 4.67 A increased from 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 4.7=100 Violated in 0 structures by 0.00 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; 4.80 A increased from 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 4.7=100 QE PHE 74 - H ASN 34 far 0 78 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 6402 from nnoeabs.peaks (4.03, 9.21, 126.92 ppm; 2.75 A): 1 out of 4 assignments used, quality = 0.97: * HA ILE 33 + H ASN 34 OK 97 100 100 97 2.2-2.2 1003=89, 3.2/6404=29...(9) HA2 GLY 32 - H ASN 34 far 0 97 0 - 5.9-6.2 HA PHE 74 - H ASN 34 far 0 100 0 - 8.1-8.7 HA THR 30 - H ASN 34 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 6403 from nnoeabs.peaks (1.90, 9.21, 126.92 ppm; 4.55 A increased from 4.28 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 33 + H ASN 34 OK 100 100 100 100 4.3-4.4 4.4=100 HB2 GLN 71 + H ASN 34 OK 79 81 100 98 3.9-4.7 1.8/7765=53, 4.6/7756=50...(8) HB3 ARG 36 - H ASN 34 far 0 76 0 - 6.6-6.9 HB3 GLU 72 - H ASN 34 far 0 71 0 - 9.3-10.0 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 = 0.99: * QG2 ILE 33 + H ASN 34 OK 99 100 100 99 2.6-2.8 1019=75, 3.2/6402=68...(8) 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 2.7-3.1 1.8/6406=82, 1027=79...(11) QG1 VAL 53 - H ASN 34 far 0 83 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 6406 from nnoeabs.peaks (1.51, 9.21, 126.92 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 33 + H ASN 34 OK 100 100 100 100 3.8-4.2 1035=85, 1.8/6405=72...(9) Violated in 1 structures by 0.00 A. Peak 6407 from nnoeabs.peaks (0.91, 9.21, 126.92 ppm; 4.70 A increased from 4.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 33 + H ASN 34 OK 100 100 100 100 4.2-4.5 1043=100, 2.1/6406=85...(10) QD1 LEU 41 - H ASN 34 far 0 97 0 - 6.9-7.3 QG1 VAL 78 - H ASN 34 far 0 100 0 - 9.9-10.5 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 - 6.1-7.1 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 2.6-2.9 1051=81, 1.8/6410=71...(9) 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 2.7-3.0 1058=84, 1.8/6409=76...(8) HG3 GLU 75 - H ASN 34 far 0 87 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 6411 from nnoeabs.peaks (7.73, 9.21, 126.92 ppm; 6.19 A increased from 5.83 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 34 + H ASN 34 OK 100 100 100 100 5.9-6.0 5.6=100 Violated in 0 structures by 0.00 A. Peak 6413 from nnoeabs.peaks (8.56, 9.21, 126.92 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 35 + H ASN 34 OK 100 100 100 100 3.5-3.7 4.6=100 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 4.0-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (2.98, 7.73, 111.77 ppm; 4.19 A increased from 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 0 structures by 0.00 A. Peak 6418 from nnoeabs.peaks (2.59, 7.73, 111.77 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 34 + HD21 ASN 34 OK 100 100 100 100 3.5-4.0 3.5=100 HG3 GLU 75 - HD21 ASN 34 far 0 87 0 - 9.7-11.7 Violated in 1 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 3.5-3.8 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 2.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 6424 from nnoeabs.peaks (2.59, 7.00, 111.77 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 34 + HD22 ASN 34 OK 100 100 100 100 2.2-3.5 3.5=100 HG3 GLU 75 - HD22 ASN 34 far 0 87 0 - 8.1-10.2 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 3.5-3.7 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 2.4-2.5 1050=82, 7827/6442=30 HA THR 70 - H LEU 35 far 0 71 0 - 8.2-9.4 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 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 6433 from nnoeabs.peaks (3.75, 8.56, 123.02 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 35 + H LEU 35 OK 100 100 100 100 2.7-2.8 3.0=100 HA ARG 36 - H LEU 35 far 0 99 0 - 5.4-5.4 HA3 GLY 32 - H LEU 35 far 0 65 0 - 8.0-8.5 HA GLU 75 - H LEU 35 far 0 65 0 - 8.7-9.5 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 2 assignments used, quality = 1.00: * HB2 LEU 35 + H LEU 35 OK 100 100 100 100 2.5-2.6 3.8=100 QD2 LEU 29 - H LEU 35 far 0 76 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 6435 from nnoeabs.peaks (1.58, 8.56, 123.02 ppm; 3.69 A increased from 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + H LEU 35 OK 100 100 100 100 3.6-3.6 3.8=89, 3.0/6436=61...(10) HG3 LYS 21 - H LEU 35 far 0 97 0 - 6.0-8.7 HD2 LYS 37 - H LEU 35 far 0 99 0 - 6.3-8.7 HD3 LYS 37 - H LEU 35 far 0 60 0 - 6.5-8.5 HB3 LEU 29 - H LEU 35 far 0 96 0 - 6.5-7.0 Violated in 0 structures by 0.00 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 2.0-2.3 1091=61, 2.1/6438=50...(9) QB ALA 39 - H LEU 35 far 0 81 0 - 6.3-6.5 Violated in 0 structures by 0.00 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 2.9-3.2 2.1/6436=87, 1099=81...(14) Violated in 0 structures by 0.00 A. Peak 6438 from nnoeabs.peaks (0.60, 8.56, 123.02 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + H LEU 35 OK 100 100 100 100 3.6-3.7 2.1/6436=85, 2.1/6437=70...(12) QD1 ILE 38 - H LEU 35 far 0 78 0 - 5.0-5.5 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 2.8-2.9 6442=100, 7827/6428=45...(11) 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 4.2-4.5 6459=100, 6461/6442=100...(8) 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 2.8-2.9 6439=83, 6428/7827=40...(11) 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 3 assignments used, quality = 1.00: * HA LEU 35 + H ARG 36 OK 99 100 100 99 3.5-3.5 3.6=76, 3.0/6442=50...(14) 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 - 9.2-10.1 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 2.5-2.7 1.8/6445=90, 4.6=84...(10) QD2 LEU 29 - H ARG 36 far 0 76 0 - 7.8-8.4 QG2 VAL 50 - H ARG 36 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (1.58, 8.25, 121.61 ppm; 3.82 A increased from 3.60 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 35 + H ARG 36 OK 99 100 100 99 3.6-3.7 1.8/6444=60, 4.6=56...(11) HD2 LYS 37 - H ARG 36 far 0 99 0 - 6.2-8.4 HG3 LYS 21 - H ARG 36 far 0 97 0 - 6.2-8.4 HD3 LYS 37 - H ARG 36 far 0 60 0 - 6.3-7.9 HB3 LEU 29 - H ARG 36 far 0 96 0 - 9.2-9.8 Violated in 0 structures by 0.00 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 4.2-4.4 6436/6442=74...(7) QB ALA 39 + H ARG 36 OK 63 81 80 97 4.9-5.0 1338/3.0=66...(9) Violated in 0 structures by 0.00 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 4.6-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (0.60, 8.25, 121.61 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + H ARG 36 OK 100 100 100 100 4.4-4.6 5.0=100 QD1 ILE 38 - H ARG 36 far 0 78 0 - 5.7-6.1 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 3.5-3.5 3.6=83, 3.0/6442=53...(14) HA GLU 75 - H ARG 36 far 0 85 0 - 9.2-10.1 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 2.3-2.7 1.8/6451=70, 3.9=54...(10) Violated in 0 structures by 0.00 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 2.4-2.8 1.8/6450=69, 1135=57...(11) HB ILE 33 - H ARG 36 far 0 76 0 - 7.7-8.1 QE MET 42 - H ARG 36 far 0 90 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (1.54, 8.25, 121.61 ppm; 4.54 A increased from 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 36 + H ARG 36 OK 100 100 100 100 4.4-4.5 3.0/6451=87, 3.0/6450=87...(14) HG3 ARG 36 + H ARG 36 OK 100 100 100 100 4.2-4.4 3.0/6451=87, 3.0/6450=87...(14) Violated in 0 structures by 0.00 A. Peak 6453 from nnoeabs.peaks (1.54, 8.25, 121.61 ppm; 4.54 A increased from 3.63 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 36 + H ARG 36 OK 100 100 100 100 4.4-4.5 3.0/6451=87, 3.0/6450=87...(14) * HG3 ARG 36 + H ARG 36 OK 100 100 100 100 4.2-4.4 3.0/6451=87, 3.0/6450=87...(14) Violated in 0 structures by 0.00 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...(14) 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 4.0-4.3 6482=96, 6478/6461=90...(6) 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 4.2-4.5 6442/6461=91...(8) 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 3.9-4.4 3.6/6461=58...(10) HA GLU 75 - H LYS 37 far 0 65 0 - 7.4-8.3 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...(14) 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 3.9-4.4 3.6/6461=61...(10) HA GLU 75 - H LYS 37 far 0 85 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (1.83, 7.19, 118.08 ppm; 4.14 A increased from 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 36 + H LYS 37 OK 100 100 100 100 3.6-4.1 1.8/6464=90...(10) Violated in 0 structures by 0.00 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 2.4-2.8 6451/6461=56...(13) HB ILE 33 - H LYS 37 far 0 76 0 - 8.6-8.9 QE MET 42 - H LYS 37 far 0 90 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6465 from nnoeabs.peaks (1.54, 7.19, 118.08 ppm; 4.25 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 36 + H LYS 37 OK 100 100 100 100 4.0-4.1 3.0/6464=75, 3.0/6463=64...(11) HG3 ARG 36 - H LYS 37 far 5 100 5 - 3.7-5.1 Violated in 0 structures by 0.00 A. Peak 6466 from nnoeabs.peaks (1.54, 7.19, 118.08 ppm; 4.25 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: HG2 ARG 36 + H LYS 37 OK 100 100 100 100 4.0-4.1 3.0/6464=75, 3.0/6463=64...(11) ! HG3 ARG 36 - H LYS 37 far 5 100 5 - 3.7-5.1 Violated in 0 structures by 0.00 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 - 7.5-8.2 HA GLU 72 - H LYS 37 far 0 100 0 - 9.9-10.8 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 3 assignments used, quality = 1.00: HB3 LYS 37 + H LYS 37 OK 96 100 100 96 2.3-2.7 1241/6474=41...(19) * HB2 LYS 37 + H LYS 37 OK 93 100 100 93 2.5-2.9 4.0=37, 3.5/6474=30...(16) QB ALA 77 - H LYS 37 far 0 100 0 - 10.0-10.4 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 3 assignments used, quality = 0.99: * HB3 LYS 37 + H LYS 37 OK 94 100 100 94 2.3-2.7 1241/6474=38...(19) HB2 LYS 37 + H LYS 37 OK 90 100 100 90 2.5-2.9 4.0=32, 3.5/6474=27...(16) QB ALA 77 - H LYS 37 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 6472 from nnoeabs.peaks (1.28, 7.19, 118.08 ppm; 4.79 A increased from 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 37 + H LYS 37 OK 100 100 100 100 4.5-4.7 1216=88, 3.0/6474=87...(16) QG2 VAL 78 - H LYS 37 far 0 100 0 - 7.1-7.3 QG2 THR 30 - H LYS 37 far 0 100 0 - 8.6-9.2 HG2 LYS 21 - H LYS 37 far 0 63 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6473 from nnoeabs.peaks (1.36, 7.19, 118.08 ppm; 4.72 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 37 + H LYS 37 OK 100 100 100 100 4.4-4.7 1227=94, 3.0/6475=86...(14) HB3 LEU 20 - H LYS 37 far 0 97 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 6474 from nnoeabs.peaks (1.59, 7.19, 118.08 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.74: * HD2 LYS 37 + H LYS 37 OK 74 100 75 98 3.8-5.6 1241/4.0=52, 3.0/6473=36...(16) HD3 LYS 37 - H LYS 37 far 11 76 15 - 3.9-5.2 HB3 LEU 35 - H LYS 37 far 0 99 0 - 5.2-5.6 HG3 LYS 21 - H LYS 37 far 0 100 0 - 8.7-10.8 Violated in 20 structures by 0.77 A. Peak 6475 from nnoeabs.peaks (1.61, 7.19, 118.08 ppm; 3.53 A): 1 out of 8 assignments used, quality = 0.55: HD2 LYS 37 + H LYS 37 OK 55 76 75 97 3.8-5.6 1241/4.0=40, 3.0/6473=36...(16) ! HD3 LYS 37 - H LYS 37 far 15 100 15 - 3.9-5.2 HG12 ILE 38 - H LYS 37 far 0 99 0 - 5.2-5.7 HB3 LEU 35 - H LYS 37 far 0 60 0 - 5.2-5.6 HD2 LYS 21 - H LYS 37 far 0 90 0 - 8.1-9.3 HD3 LYS 21 - H LYS 37 far 0 90 0 - 8.2-10.8 HG3 LYS 21 - H LYS 37 far 0 85 0 - 8.7-10.8 HG LEU 20 - H LYS 37 far 0 97 0 - 9.6-10.0 Violated in 20 structures by 0.77 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 2.4-2.5 6484=77, 6487/4.0=39...(16) 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): 1 out of 3 assignments used, quality = 0.99: * HA LEU 35 + H ILE 38 OK 99 100 100 99 3.0-3.2 1073=70, 1074/6495=48...(11) HA ARG 36 - H ILE 38 far 0 99 0 - 4.3-4.7 HA GLU 75 - H ILE 38 far 0 65 0 - 5.2-6.1 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 4.0-4.3 6457=100, 6461/6478=91...(6) Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (3.75, 6.76, 115.48 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 35 + H ILE 38 OK 98 99 100 99 3.0-3.2 1073=73, 1074/6495=50...(11) ! HA ARG 36 - H ILE 38 far 0 100 0 - 4.3-4.7 HA GLU 75 - H ILE 38 far 0 85 0 - 5.2-6.1 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 2.4-2.5 6478=100, 4.0/6487=46...(16) 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 3.5-3.5 3.6=100 HA LEU 17 - H ILE 38 far 0 96 0 - 7.0-7.7 HA GLU 72 - H ILE 38 far 0 100 0 - 8.7-9.3 HA CYS 54 - H ILE 38 far 0 87 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (1.67, 6.76, 115.48 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.96: HB3 LYS 37 + H ILE 38 OK 96 100 100 97 2.6-2.9 4.1=52, 4.0/6478=38...(13) ! HB2 LYS 37 - H ILE 38 far 10 100 10 - 3.8-4.1 QB ALA 77 - H ILE 38 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6487 from nnoeabs.peaks (1.66, 6.76, 115.48 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.93: * HB3 LYS 37 + H ILE 38 OK 93 100 100 93 2.6-2.9 4.1=41, 4.0/6478=32...(13) HB2 LYS 37 - H ILE 38 far 0 100 0 - 3.8-4.1 QB ALA 77 - H ILE 38 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 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 4.2-5.1 3.0/6487=96...(12) QG2 VAL 78 + H ILE 38 OK 100 100 100 100 5.1-5.3 7882/6496=82...(8) QG2 THR 30 - H ILE 38 far 0 100 0 - 8.4-9.0 HG2 LYS 21 - H ILE 38 far 0 63 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (1.36, 6.76, 115.48 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 37 + H ILE 38 OK 100 100 100 100 4.3-5.1 3.0/6487=99, 1185/3.6=89...(11) HB3 LEU 20 - H ILE 38 far 0 97 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (1.59, 6.76, 115.48 ppm; 3.81 A increased from 3.39 A): 2 out of 4 assignments used, quality = 0.97: * HD2 LYS 37 + H ILE 38 OK 89 100 90 99 2.6-5.1 1241/6487=81...(10) HD3 LYS 37 + H ILE 38 OK 72 76 100 95 2.7-4.3 3.5/6487=61, 3.0/6489=31...(12) HB3 LEU 35 - H ILE 38 far 0 99 0 - 4.7-5.0 HG3 LYS 21 - H ILE 38 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 6491 from nnoeabs.peaks (1.61, 6.76, 115.48 ppm; 3.60 A increased from 3.39 A): 3 out of 8 assignments used, quality = 1.00: HG12 ILE 38 + H ILE 38 OK 99 99 100 100 3.5-3.6 1310=79, 1.8/6498=75...(13) * HD3 LYS 37 + H ILE 38 OK 90 100 95 95 2.7-4.3 3.5/6487=55, 3.0/6489=26...(12) HD2 LYS 37 + H ILE 38 OK 65 76 90 95 2.6-5.1 1241/6487=57...(10) HB3 LEU 35 - H ILE 38 far 0 60 0 - 4.7-5.0 HG LEU 20 - H ILE 38 far 0 97 0 - 8.0-8.5 HD3 LYS 21 - H ILE 38 far 0 90 0 - 8.3-11.2 HD2 LYS 21 - H ILE 38 far 0 90 0 - 8.5-9.5 HG3 LYS 21 - H ILE 38 far 0 85 0 - 8.7-10.9 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 1 assignment used, quality = 1.00: * HA ILE 38 + H ILE 38 OK 100 100 100 100 2.8-2.8 3.0=100 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 4 assignments used, quality = 0.99: * HB ILE 38 + H ILE 38 OK 99 100 100 99 2.6-2.7 3.8=60, 2.1/6496=49...(13) HB3 GLU 75 - H ILE 38 far 0 99 0 - 5.4-8.3 HB2 LEU 41 - H ILE 38 far 0 100 0 - 5.7-6.2 HB3 GLU 13 - H ILE 38 far 0 83 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 6496 from nnoeabs.peaks (0.77, 6.76, 115.48 ppm; 3.87 A increased from 3.64 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + H ILE 38 OK 100 100 100 100 3.8-3.8 4.0=92, 2.1/6495=84...(14) QD1 LEU 17 - H ILE 38 far 0 60 0 - 4.8-5.4 QD2 LEU 20 - H ILE 38 far 0 100 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 6497 from nnoeabs.peaks (1.62, 6.76, 115.48 ppm; 3.67 A increased from 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 38 + H ILE 38 OK 100 100 100 100 3.5-3.6 1310=85, 1.8/6498=77...(13) HD3 LYS 37 + H ILE 38 OK 90 99 95 96 2.7-4.3 3.5/6487=57, 3.0/6489=28...(12) HG LEU 20 - H ILE 38 far 0 100 0 - 8.0-8.5 HD3 LYS 21 - H ILE 38 far 0 99 0 - 8.3-11.2 HD2 LYS 21 - H ILE 38 far 0 99 0 - 8.5-9.5 HG3 LYS 21 - H ILE 38 far 0 65 0 - 8.7-10.9 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 3 assignments used, quality = 1.00: * HG13 ILE 38 + H ILE 38 OK 100 100 100 100 1.9-2.1 1318=67, 2.1/6499=65...(15) QD1 LEU 29 - H ILE 38 far 0 99 0 - 8.2-8.8 QG1 VAL 50 - H ILE 38 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 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 2.8-3.0 2.1/6498=70, 1326=69...(19) QD1 LEU 35 - H ILE 38 far 0 78 0 - 6.2-6.3 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 2.5-2.9 6507=93, 6509/6495=45...(13) 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 3.9-4.2 6523/6500=88...(9) 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; 3.96 A increased from 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 35 + H ALA 39 OK 99 100 100 99 3.7-4.1 6481/6500=61...(14) HA ARG 36 + H ALA 39 OK 97 99 100 98 3.8-4.1 1124=76, 1338/2.9=70...(8) HA GLU 75 - H ALA 39 far 0 65 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 6504 from nnoeabs.peaks (3.75, 8.13, 120.89 ppm; 3.90 A increased from 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 36 + H ALA 39 OK 98 100 100 98 3.8-4.1 1124=73, 1338/2.9=69...(8) HA LEU 35 + H ALA 39 OK 97 99 100 99 3.7-4.1 6483/6500=58...(14) HA GLU 75 - H ALA 39 far 0 85 0 - 6.2-7.1 Violated in 0 structures by 0.00 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 4.0-4.5 6478/6500=90...(11) Violated in 0 structures by 0.00 A. Peak 6506 from nnoeabs.peaks (3.94, 8.13, 120.89 ppm; 4.99 A increased from 4.70 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 37 + H ALA 39 OK 100 100 100 100 4.2-4.8 3.6/6500=86...(6) HA LEU 17 + H ALA 39 OK 96 96 100 100 4.8-5.2 7929/2.9=88...(12) HA ARG 16 - H ALA 39 far 0 99 0 - 8.5-9.2 HA CYS 54 - H ALA 39 far 0 87 0 - 8.7-9.5 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 2.5-2.9 6500=100, 6495/6509=47...(13) 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 2 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 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6509 from nnoeabs.peaks (2.11, 8.13, 120.89 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: * HB ILE 38 + H ALA 39 OK 99 100 100 99 2.2-2.8 1301=63, 6495/6500=53...(14) HB2 LEU 41 - H ALA 39 far 0 100 0 - 5.0-5.6 HB3 GLU 75 - H ALA 39 far 0 99 0 - 7.3-9.8 HB3 GLU 13 - H ALA 39 far 0 83 0 - 8.0-9.3 QE MET 27 - H ALA 39 far 0 97 0 - 9.9-10.8 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 3 assignments used, quality = 1.00: * QG2 ILE 38 + H ALA 39 OK 100 100 100 100 3.1-3.8 2.1/6509=71, 4.3=58...(15) QD2 LEU 20 + H ALA 39 OK 97 100 100 97 3.5-4.1 2.1/7410=59, 7411=50...(14) QD1 LEU 17 + H ALA 39 OK 46 60 85 90 3.6-4.3 8967/2.9=38, ~7942=21...(13) Violated in 0 structures by 0.00 A. Peak 6511 from nnoeabs.peaks (1.62, 8.13, 120.89 ppm; 4.79 A increased from 4.26 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 38 + H ALA 39 OK 100 100 100 100 4.6-4.9 1317=93, 3.0/6509=87...(14) HD3 LYS 37 - H ALA 39 far 15 99 15 - 5.1-5.6 HG LEU 20 - H ALA 39 far 0 100 0 - 6.0-6.5 HD3 LYS 21 - H ALA 39 far 0 99 0 - 7.0-9.8 HD2 LYS 21 - H ALA 39 far 0 99 0 - 7.6-8.0 HG3 LYS 21 - H ALA 39 far 0 65 0 - 7.8-9.6 Violated in 1 structures by 0.01 A. Peak 6512 from nnoeabs.peaks (0.99, 8.13, 120.89 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 38 + H ALA 39 OK 100 100 100 100 3.9-4.1 3.0/6509=90...(13) QG1 VAL 50 - H ALA 39 far 0 100 0 - 6.4-6.8 QD1 LEU 29 - H ALA 39 far 0 99 0 - 8.4-9.4 QG2 ILE 19 - H ALA 39 far 0 99 0 - 8.9-9.3 QG1 VAL 81 - H ALA 39 far 0 60 0 - 9.5-9.9 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 4.5-4.6 1333=100, 3.2/6509=94...(17) QD1 LEU 35 + H ALA 39 OK 49 78 70 89 5.8-6.3 3.8/7809=67, ~7940=25...(7) 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 - 6.2-7.1 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 2.0-2.1 2.9=100 HG LEU 35 - H ALA 39 far 0 81 0 - 6.6-6.9 HB3 ARG 16 - H ALA 39 far 0 93 0 - 7.2-8.0 QB ALA 45 - H ALA 39 far 0 76 0 - 7.7-8.2 QB ALA 79 - H ALA 39 far 0 60 0 - 9.5-9.9 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 2.6-2.8 6523=100, 6525/2.9=59...(9) 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 3.9-4.2 6535=100, 6537/6523=92...(10) H PHE 74 - H ALA 39 far 0 99 0 - 9.1-9.5 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; 4.76 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 36 + H GLU 40 OK 99 100 100 99 4.5-4.6 1338/6525=82...(6) HA LEU 35 - H GLU 40 far 0 99 0 - 6.1-6.5 HA GLU 75 - H GLU 40 far 0 85 0 - 6.8-7.8 Violated in 0 structures by 0.00 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 3.3-3.6 1191=83, 1358/4.0=50...(14) HA LEU 17 - H GLU 40 far 0 96 0 - 6.3-6.7 HA ARG 16 - H GLU 40 far 0 99 0 - 9.0-9.9 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 3.9-4.2 6501=100, 6500/6523=98...(9) 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 2.6-2.8 6516=98, 2.9/6525=58...(9) H ALA 15 - H GLU 40 far 0 97 0 - 9.3-10.4 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 - 6.8-7.8 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 = 0.99: * QB ALA 39 + H GLU 40 OK 99 100 100 99 2.6-2.9 3.6=92, 2.9/6523=53...(11) QB ALA 45 - H GLU 40 far 0 76 0 - 7.3-7.9 HB3 ARG 16 - H GLU 40 far 0 93 0 - 7.4-8.3 HG LEU 35 - H GLU 40 far 0 81 0 - 9.0-9.3 QB ALA 79 - H GLU 40 far 0 60 0 - 9.4-9.7 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 2 assignments used, quality = 1.00: * HA GLU 40 + H GLU 40 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLU 14 - H GLU 40 far 0 78 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (2.20, 8.39, 120.19 ppm; 3.56 A increased from 3.17 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 40 + H GLU 40 OK 100 100 100 100 3.0-4.0 1.8/6530=74, 1366=73...(9) * HB2 GLU 40 + H GLU 40 OK 99 100 100 99 2.3-3.6 4.0=70, 3.0/6530=55...(12) HB VAL 78 - H GLU 40 far 0 71 0 - 7.0-7.5 HB2 ARG 16 - H GLU 40 far 0 83 0 - 7.1-8.9 HG2 GLN 71 - H GLU 40 far 0 60 0 - 8.6-11.0 Violated in 0 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 2.2-3.6 4.0=71, 3.0/6530=56...(11) HG LEU 41 + H GLU 40 OK 40 100 65 61 3.8-4.9 1406/6537=44...(5) HG2 PRO 43 - H GLU 40 far 0 73 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (2.20, 8.39, 120.19 ppm; 3.56 A increased from 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 40 + H GLU 40 OK 100 100 100 100 3.0-4.0 1.8/6530=74, 1366=73...(9) HB2 GLU 40 + H GLU 40 OK 99 100 100 99 2.3-3.6 4.0=70, 3.0/6530=55...(12) HB VAL 78 - H GLU 40 far 0 71 0 - 7.0-7.5 HB2 ARG 16 - H GLU 40 far 0 83 0 - 7.1-8.9 HG2 GLN 71 - H GLU 40 far 0 60 0 - 8.6-11.0 Violated in 0 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 2.0-3.1 1373=75, 1.8/1366=60...(12) 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 2.5-2.7 6537=100, 6541/4.0=37...(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; 5.33 A increased from 5.02 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 37 + H LEU 41 OK 100 100 100 100 4.7-5.1 6520/6537=82, 7854=80...(11) HA LEU 17 - H LEU 41 far 0 96 0 - 7.9-8.4 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 3.6-3.8 1290=74, 1388/6544=50...(14) 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 3.9-4.2 6523/6537=80...(10) Violated in 0 structures by 0.00 A. Peak 6536 from nnoeabs.peaks (3.70, 7.48, 117.62 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 39 + H LEU 41 OK 100 100 100 100 3.6-3.8 3.6/6537=86, 2.1/7965=80...(10) HA GLU 75 - H LEU 41 poor 19 73 30 87 5.5-6.4 8785/8844=43...(7) 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 2 assignments used, quality = 1.00: * H GLU 40 + H LEU 41 OK 100 100 100 100 2.5-2.7 6531=92, 4.0/6539=35...(13) H VAL 81 - H LEU 41 far 0 97 0 - 9.7-10.2 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 1 assignment used, quality = 1.00: * HA GLU 40 + H LEU 41 OK 100 100 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (2.20, 7.48, 117.62 ppm; 4.05 A increased from 3.82 A): 1 out of 6 assignments used, quality = 0.95: * HB2 GLU 40 + H LEU 41 OK 95 100 100 95 3.2-3.9 4.6=67, 4.0/6537=54...(7) HG2 GLU 40 - H LEU 41 far 5 100 5 - 2.6-5.4 HB VAL 78 - H LEU 41 far 0 71 0 - 5.0-5.4 HB2 ARG 16 - H LEU 41 far 0 83 0 - 8.3-9.9 HG2 GLN 71 - H LEU 41 far 0 60 0 - 8.6-10.9 HG2 GLU 49 - H LEU 41 far 0 100 0 - 8.8-12.3 Violated in 0 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 = 0.99: HG LEU 41 + H LEU 41 OK 99 100 100 99 2.1-3.1 1406=49, 3.0/6544=48...(12) * HB3 GLU 40 + H LEU 41 OK 53 100 65 81 3.2-4.2 1.8/6541=42, 4.0/6537=30...(6) HG2 PRO 43 - H LEU 41 far 0 73 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (2.20, 7.48, 117.62 ppm; 4.05 A increased from 3.82 A): 1 out of 6 assignments used, quality = 0.95: HB2 GLU 40 + H LEU 41 OK 95 100 100 95 3.2-3.9 4.6=67, 4.0/6537=54...(7) ! HG2 GLU 40 - H LEU 41 far 5 100 5 - 2.6-5.4 HB VAL 78 - H LEU 41 far 0 71 0 - 5.0-5.4 HB2 ARG 16 - H LEU 41 far 0 83 0 - 8.3-9.9 HG2 GLN 71 - H LEU 41 far 0 60 0 - 8.6-10.9 HG2 GLU 49 - H LEU 41 far 0 100 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (2.42, 7.48, 117.62 ppm; 4.98 A increased from 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 40 + H LEU 41 OK 100 100 100 100 3.2-4.9 4.9=100 Violated in 0 structures by 0.00 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 - 7.8-21.4 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 2.3-2.6 1389=61, 1.8/6545=52...(16) HB ILE 38 - H LEU 41 far 0 100 0 - 5.2-5.5 HB3 GLU 75 - H LEU 41 far 0 100 0 - 6.6-9.1 HG2 ARG 16 - H LEU 41 far 0 68 0 - 6.7-8.2 HB3 MET 82 - H LEU 41 far 0 97 0 - 7.7-8.6 HB2 MET 82 - H LEU 41 far 0 78 0 - 7.8-9.1 HB3 GLU 13 - H LEU 41 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 6545 from nnoeabs.peaks (1.74, 7.48, 117.62 ppm; 3.69 A increased from 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 41 + H LEU 41 OK 100 100 100 100 3.5-3.6 1.8/6544=88, 1398=84...(14) HB2 MET 42 - H LEU 41 far 0 60 0 - 4.4-6.1 Violated in 0 structures by 0.00 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 2.1-3.1 1406=49, 3.0/6544=48...(12) HB3 GLU 40 + H LEU 41 OK 52 100 65 81 3.2-4.2 1.8/6541=42, 4.0/6537=30...(6) HG2 PRO 43 - H LEU 41 far 0 78 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 6547 from nnoeabs.peaks (0.87, 7.48, 117.62 ppm; 3.78 A increased from 3.56 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 41 + H LEU 41 OK 100 100 100 100 3.0-4.2 1414=85, 1385/2.9=76...(11) QD1 LEU 41 + H LEU 41 OK 65 65 100 100 3.0-3.8 3.1/6544=67, 2.1/1406=66...(15) QD2 LEU 17 - H LEU 41 far 0 76 0 - 7.8-8.3 QD1 ILE 19 - H LEU 41 far 0 85 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6548 from nnoeabs.peaks (0.90, 7.48, 117.62 ppm; 3.54 A increased from 3.33 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + H LEU 41 OK 100 100 100 100 3.0-3.8 3.1/6544=60, 2.1/1406=58...(15) QG1 VAL 78 + H LEU 41 OK 85 97 100 88 3.3-3.6 2.1/8844=31...(10) QD2 LEU 41 + H LEU 41 OK 59 65 90 100 3.0-4.2 1386/2.9=69, 3.1/6544=60...(11) QD1 ILE 19 - H LEU 41 far 0 99 0 - 9.5-9.9 QD1 ILE 33 - H LEU 41 far 0 97 0 - 9.7-10.4 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 2.4-2.7 6551=100, 6553/6544=41...(14) HD22 ASN 34 - H LEU 41 far 0 100 0 - 7.7-8.1 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 2.4-2.7 6549=88, 6544/6553=37...(14) H GLN 83 - H MET 42 far 0 76 0 - 9.2-10.4 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 3.1-3.4 3.6=100 HA SER 86 - H MET 42 far 0 76 0 - 7.1-20.4 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 3.1-3.8 6544/6551=73, 4.6=71...(10) HG2 ARG 16 - H MET 42 far 0 68 0 - 6.2-7.5 HB3 MET 82 - H MET 42 far 0 97 0 - 6.4-7.3 HB ILE 38 - H MET 42 far 0 100 0 - 6.6-7.4 HB2 MET 82 - H MET 42 far 0 78 0 - 6.7-7.6 HB3 GLU 75 - H MET 42 far 0 100 0 - 8.3-11.1 HB3 GLU 13 - H MET 42 far 0 71 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (1.74, 7.00, 114.95 ppm; 3.83 A increased from 3.61 A): 2 out of 2 assignments used, quality = 0.97: * HB3 LEU 41 + H MET 42 OK 93 100 95 98 3.9-4.5 1.8/6553=67, 4.6=57...(9) HB2 MET 42 + H MET 42 OK 60 60 100 100 2.4-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 6555 from nnoeabs.peaks (2.04, 7.00, 114.95 ppm; 5.14 A increased from 4.57 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 41 + H MET 42 OK 100 100 100 100 4.4-4.9 1384/3.6=85, 3.0/6553=84...(7) HB3 GLU 40 + H MET 42 OK 97 100 100 97 4.8-5.6 2.9/7999=77, 4.6/6551=73 HG2 PRO 43 + H MET 42 OK 62 78 80 99 5.5-5.8 2.3/8011=91, 2.3/8012=90...(4) Violated in 0 structures by 0.00 A. Peak 6556 from nnoeabs.peaks (0.87, 7.00, 114.95 ppm; 5.15 A increased from 4.85 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 41 + H MET 42 OK 100 100 100 100 4.4-5.3 1385/3.6=94, 3.1/6553=83...(7) QD1 LEU 41 + H MET 42 OK 65 65 100 99 4.7-5.4 3.1/6553=83, 4.8/6551=71...(6) QD1 ILE 19 - H MET 42 far 0 85 0 - 8.6-9.0 QD2 LEU 17 - H MET 42 far 0 76 0 - 8.7-9.2 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 = 0.99: QG1 VAL 78 + H MET 42 OK 96 97 100 99 2.7-3.5 8027/6562=55...(12) QD2 LEU 41 + H MET 42 OK 58 65 90 99 4.4-5.3 1386/3.6=77, 3.1/6553=63...(7) * QD1 LEU 41 + H MET 42 OK 24 100 25 96 4.7-5.4 3.1/6553=63...(6) QD1 ILE 19 - H MET 42 far 0 99 0 - 8.6-9.0 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; 3.81 A increased from 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 42 + H MET 42 OK 100 100 100 100 2.4-3.8 3.8=99, 3.0/6562=57...(13) HB3 LEU 41 + H MET 42 OK 55 60 95 97 3.9-4.5 1.8/6553=66, 4.6=56...(9) 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...(15) HG2 MET 42 + H MET 42 OK 87 95 95 97 2.3-4.3 1.8/6562=66, 1451=45...(13) HG3 GLU 49 - H MET 42 far 0 100 0 - 7.2-9.8 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: HB3 MET 42 + H MET 42 OK 94 95 100 100 2.4-3.8 3.8=85, 3.0/6562=52...(15) * HG2 MET 42 + H MET 42 OK 93 100 95 98 2.3-4.3 1.8/6562=66, 1451=48...(13) HG3 GLU 49 - H MET 42 far 0 87 0 - 7.2-9.8 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 2.1-3.6 1458=65, 1.8/1451=55...(16) HE2 LYS 37 - H MET 42 far 0 68 0 - 6.2-10.1 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (1.91, 7.00, 114.95 ppm; 5.23 A increased from 4.92 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 42 + H MET 42 OK 100 100 100 100 4.4-5.3 3.3/6562=85, 1466/3.0=75...(11) HB2 PRO 43 + H MET 42 OK 69 100 70 98 5.3-6.5 3.0/8011=85, 3.0/8012=83...(4) QE MET 82 + H MET 42 OK 51 93 55 99 5.4-6.4 8923/3.0=81...(9) HB VAL 81 - H MET 42 far 0 73 0 - 7.7-8.8 HB3 PRO 11 - H MET 42 far 0 87 0 - 9.2-11.0 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 = 0.93: * HA PRO 43 + H GLY 44 OK 93 100 100 93 2.2-2.4 1499=86, 8049/6574=20...(6) Violated in 0 structures by 0.00 A. Peak 6566 from nnoeabs.peaks (1.91, 8.00, 110.58 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + H GLY 44 OK 100 100 100 100 3.3-4.6 4.1=100 QE MET 82 + H GLY 44 OK 37 95 50 79 4.6-6.2 8925/6574=47...(5) QE MET 42 - H GLY 44 far 0 100 0 - 6.8-7.5 HB3 PRO 11 - H GLY 44 far 0 85 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 6567 from nnoeabs.peaks (2.08, 8.00, 110.58 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 43 + H GLY 44 OK 100 100 100 100 3.8-4.4 4.1=100 HG2 PRO 43 - H GLY 44 far 0 95 0 - 5.5-5.8 HB2 MET 82 - H GLY 44 far 0 93 0 - 7.4-9.1 HG3 GLU 13 - H GLY 44 far 0 100 0 - 7.8-10.7 HB3 GLU 13 - H GLY 44 far 0 97 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (2.06, 8.00, 110.58 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.95: HB3 PRO 43 + H GLY 44 OK 95 95 100 100 3.8-4.4 4.1=100 ! HG2 PRO 43 - H GLY 44 far 0 100 0 - 5.5-5.8 HB2 MET 82 - H GLY 44 far 0 65 0 - 7.4-9.1 HG3 GLU 13 - H GLY 44 far 0 98 0 - 7.8-10.7 HB3 GLU 40 - H GLY 44 far 0 73 0 - 8.4-9.7 HB3 GLU 13 - H GLY 44 far 0 73 0 - 8.7-11.1 HG LEU 41 - H GLY 44 far 0 78 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (1.95, 8.00, 110.58 ppm; 5.18 A increased from 4.87 A): 1 out of 4 assignments used, quality = 0.91: * HG3 PRO 43 + H GLY 44 OK 91 100 100 91 4.8-5.0 3.8/6565=86, ~8054=15...(5) HG3 PRO 11 - H GLY 44 lone 1 99 40 3 5.0-7.1 HB2 GLU 13 - H GLY 44 far 0 73 0 - 7.2-9.6 HG2 GLU 13 - H GLY 44 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 6572 from nnoeabs.peaks (3.64, 8.00, 110.58 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 44 + H GLY 44 OK 100 100 100 100 2.3-2.4 3.0=100 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 2 assignments used, quality = 1.00: * HA3 GLY 44 + H GLY 44 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 11 - H GLY 44 far 0 83 0 - 4.9-7.4 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 2.4-2.8 6576=94, 8049/6565=31...(5) 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 2.4-2.8 6574=100, 6565/8049=32...(5) 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 2.5-3.2 3.6=100 HA2 GLY 47 - H ALA 45 far 0 99 0 - 7.9-9.6 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 2 assignments used, quality = 1.00: * HA3 GLY 44 + H ALA 45 OK 100 100 100 100 3.3-3.6 3.6=100 HD3 PRO 11 - H ALA 45 lone 2 83 75 2 4.0-6.5 2.3/8057=1 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 2.9-2.9 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 2.1-2.5 2.9=100 HB3 ARG 16 - H ALA 45 far 0 98 0 - 5.6-6.3 QB ALA 39 - H ALA 45 far 0 76 0 - 6.7-7.4 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 4.3-4.6 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 2.3-2.7 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 1.9-2.5 3.6=100 HB3 ARG 16 - H SER 46 far 0 98 0 - 6.2-7.2 QB ALA 39 - H SER 46 far 0 76 0 - 8.0-8.7 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 3 assignments used, quality = 1.00: * HA SER 46 + H SER 46 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 85 - H SER 46 far 0 100 0 - 7.7-16.6 HA HIS 3 - H SER 46 far 0 95 0 - 7.9-22.4 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 2.5-3.8 3.9=100 HA ARG 16 - H SER 46 far 0 68 0 - 7.7-8.6 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 2.9-3.9 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 2.5-2.6 3.6=96, 3.0/6594=50...(7) HA HIS 3 - H GLY 47 far 0 95 0 - 9.2-19.3 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 2 assignments used, quality = 1.00: * HB2 SER 46 + H GLY 47 OK 100 100 100 100 2.4-3.9 4.5=94, 1.8/6594=91...(5) HA ARG 16 - H GLY 47 far 0 68 0 - 6.2-7.1 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 2.0-2.9 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 - 7.7-10.1 HA2 GLY 44 - H GLY 47 far 0 99 0 - 8.7-9.3 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 2.8-2.8 6600=100, 8108/6594=54...(5) H HIS 4 - H GLY 47 far 0 65 0 - 7.4-20.9 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 2.8-2.8 6597=96, 6594/8108=53...(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 2 assignments used, quality = 1.00: * HA2 GLY 47 + H ALA 48 OK 100 100 100 100 2.9-3.5 3.6=100 HD3 ARG 16 - H ALA 48 far 0 65 0 - 8.9-11.5 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 2.8-3.5 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 2 assignments used, quality = 1.00: * HA ALA 48 + H ALA 48 OK 100 100 100 100 2.8-2.8 2.9=100 HD3 PRO 11 - H ALA 48 far 0 97 0 - 7.1-9.1 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 2 assignments used, quality = 0.99: * H GLU 49 + H ALA 48 OK 99 100 100 99 2.6-2.8 6611=88, 6613/6604=63...(6) H SER 86 - H ALA 48 far 0 60 0 - 8.7-21.2 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 1 assignment used, quality = 1.00: * H VAL 50 + H ALA 48 OK 100 100 100 100 4.1-4.5 6624=100, 6619/6605=89...(6) 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...(5) 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 3 assignments used, quality = 1.00: * H ALA 48 + H GLU 49 OK 100 100 100 100 2.6-2.8 6605=100, 6604/6613=67...(6) H HIS 4 - H GLU 49 far 0 65 0 - 7.4-23.1 H ALA 48 - H SER 86 far 0 38 0 - 8.7-21.2 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (4.04, 7.83, 121.27 ppm; 4.26 A): 1 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 far 0 90 0 - 5.1-5.2 HA ALA 79 - H SER 86 far 0 36 0 - 5.1-14.4 HA ILE 33 - H ASP 73 far 0 94 0 - 6.7-7.5 HA ALA 61 - H ASP 73 far 0 59 0 - 7.2-8.1 HD3 PRO 11 - H GLU 49 far 0 97 0 - 7.9-9.1 HA ALA 48 - H SER 86 far 0 38 0 - 8.8-21.4 HA THR 30 - H ASP 73 far 0 94 0 - 9.0-9.8 HA3 GLY 44 - H GLU 49 far 0 57 0 - 9.8-10.2 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 4 assignments used, quality = 0.98: * QB ALA 48 + H GLU 49 OK 98 100 100 98 2.4-2.9 1585=83, 6604/6605=49...(8) QB ALA 48 - H SER 86 far 0 38 0 - 5.5-17.0 QB ALA 61 - H ASP 73 far 0 88 0 - 5.8-6.5 HG2 LYS 80 - H SER 86 far 0 29 0 - 6.5-14.2 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...(8) HA GLU 49 - H SER 86 far 0 38 0 - 7.0-16.9 HA ARG 16 - H GLU 49 far 0 76 0 - 7.9-9.1 HA CYS 54 - H ASP 73 far 0 96 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 6615 from nnoeabs.peaks (2.48, 7.83, 121.27 ppm; 3.68 A increased from 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 49 + H GLU 49 OK 100 100 100 100 3.3-3.6 3.7=98, 3.0/6618=56...(11) HG3 GLN 71 - H ASP 73 far 0 92 0 - 4.8-6.2 HB VAL 53 - H GLU 49 far 0 95 0 - 6.4-6.8 HG2 MET 82 - H SER 86 far 0 38 0 - 6.6-14.5 HG2 MET 82 - H GLU 49 far 0 100 0 - 6.7-9.6 HB2 GLU 49 - H SER 86 far 0 38 0 - 8.1-16.4 Violated in 0 structures by 0.00 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 2.1-2.5 3.7=100 HB2 LYS 84 - H SER 86 poor 9 36 25 - 2.9-7.7 HG2 PRO 11 - H GLU 49 far 0 100 0 - 6.3-8.1 QE MET 76 - H ASP 73 far 0 95 0 - 6.8-7.4 HB2 ARG 66 - H ASP 73 far 0 94 0 - 7.9-10.3 HB3 GLU 49 - H SER 86 far 0 38 0 - 8.6-17.8 HB2 LYS 84 - H GLU 49 far 0 99 0 - 8.9-13.9 QE MET 76 - H SER 86 far 0 37 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (2.20, 7.83, 121.27 ppm; 4.17 A increased from 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 49 + H GLU 49 OK 100 100 100 100 2.5-4.3 1608=94, 1.8/6618=88...(8) HB VAL 50 + H GLU 49 OK 69 76 95 95 4.6-4.9 6630/6619=69...(5) HG2 GLU 72 - H ASP 73 far 4 90 5 - 2.2-5.3 HG2 GLU 49 - H SER 86 far 0 38 0 - 5.8-15.9 HB2 ARG 16 - H GLU 49 far 0 71 0 - 8.3-9.8 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 2.6-3.7 1615=59, 1.8/1608=58...(11) HG3 GLU 49 - H SER 86 far 0 38 0 - 6.3-16.9 HG2 MET 42 - H GLU 49 far 0 87 0 - 6.7-8.2 HB3 MET 42 - H GLU 49 far 0 100 0 - 6.9-8.4 HB3 MET 42 - H SER 86 far 0 37 0 - 8.1-19.6 HB2 PRO 11 - H GLU 49 far 0 78 0 - 8.3-10.2 HG2 MET 42 - H SER 86 far 0 28 0 - 9.4-17.4 HG2 GLU 56 - H SER 86 far 0 29 0 - 9.6-17.7 HG2 GLU 64 - H ASP 73 far 0 92 0 - 9.6-10.9 HG2 GLU 56 - H GLU 49 far 0 89 0 - 10.0-10.6 Violated in 2 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 2.3-2.6 6626=96, 6628/6615=38...(14) Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (7.91, 7.83, 121.27 ppm; 4.32 A increased from 4.06 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 51 + H GLU 49 OK 99 100 100 99 4.1-4.3 6644/6619=70...(8) Violated in 0 structures by 0.00 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; 4.73 A increased from 4.45 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 47 + H VAL 50 OK 100 100 100 100 3.3-4.6 1567=85, 1568/6633=70...(11) HD3 ARG 16 - H VAL 50 far 0 65 0 - 5.9-8.3 HD3 ARG 16 - H ASP 18 far 0 44 0 - 6.6-7.6 HA LYS 21 - H ASP 18 far 0 46 0 - 7.5-7.6 HA2 GLY 47 - H ASP 18 far 0 78 0 - 9.1-10.4 HA2 GLY 44 - H VAL 50 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 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 3.2-4.9 1.8/6622=90, 1573=88...(12) HA3 GLY 47 - H ASP 18 far 0 78 0 - 8.8-10.6 Violated in 0 structures by 0.00 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 4.1-4.5 6605/6619=75, 6606=65...(6) H HIS 4 - H VAL 50 far 0 65 0 - 9.4-25.1 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 4 assignments used, quality = 1.00: * HA ALA 48 + H VAL 50 OK 100 100 100 100 4.5-4.9 3.6/6619=86...(7) HD3 PRO 11 - H VAL 50 far 0 97 0 - 8.4-9.2 HB3 SER 24 - H ASP 18 far 0 54 0 - 9.8-10.4 HD3 PRO 11 - H ASP 18 far 0 73 0 - 9.9-10.8 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 2.3-2.6 6619=100, 6615/6628=39...(14) 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 3.5-3.6 3.6=100 HA LEU 17 + H ASP 18 OK 77 77 100 100 3.5-3.5 3.6=100 HA ARG 16 + H ASP 18 OK 45 52 100 87 4.3-4.5 193/6141=32, 3.0/6122=25...(10) HA ARG 16 - H VAL 50 far 0 76 0 - 6.6-7.5 HA LEU 17 - H VAL 50 far 0 100 0 - 8.4-9.0 HA CYS 54 - H VAL 50 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (2.48, 8.05, 119.29 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + H VAL 50 OK 100 100 100 100 3.0-4.1 4.2=82, 1.8/6629=68...(10) HB VAL 53 - H VAL 50 far 0 95 0 - 4.6-4.8 HG2 MET 82 - H VAL 50 far 0 100 0 - 6.5-9.3 Violated in 1 structures by 0.01 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 2.4-3.2 4.2=100 HG2 PRO 11 - H VAL 50 far 0 100 0 - 6.4-7.5 HB3 LYS 21 - H ASP 18 far 0 68 0 - 7.0-7.1 HG2 PRO 11 - H ASP 18 far 0 78 0 - 8.0-9.2 HB2 LYS 84 - H VAL 50 far 0 99 0 - 9.8-14.7 HG3 ARG 25 - H ASP 18 far 0 63 0 - 9.9-13.7 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 5 assignments used, quality = 0.75: HB VAL 50 + H VAL 50 OK 75 76 100 98 2.5-2.6 2.1/6634=70, 3.9=60...(14) ! HG2 GLU 49 - H VAL 50 far 5 100 5 - 3.2-5.2 HB2 ARG 16 - H ASP 18 far 0 48 0 - 5.5-5.9 HB2 ARG 16 - H VAL 50 far 0 71 0 - 7.3-8.1 HB VAL 50 - H ASP 18 far 0 52 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 6631 from nnoeabs.peaks (2.27, 8.05, 119.29 ppm; 4.63 A increased from 4.36 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 49 + H VAL 50 OK 100 100 100 100 2.6-4.8 3.0/6628=76...(8) HG2 MET 42 - H VAL 50 far 0 87 0 - 5.5-7.2 HB3 MET 42 - H VAL 50 far 0 100 0 - 6.0-7.1 HB2 PRO 11 - H ASP 18 far 0 54 0 - 7.2-8.3 HB2 PRO 11 - H VAL 50 far 0 78 0 - 8.1-9.6 HG2 GLU 56 - H VAL 50 far 0 89 0 - 9.2-9.9 HG2 MET 42 - H ASP 18 far 0 61 0 - 9.4-12.9 HB3 MET 42 - H ASP 18 far 0 77 0 - 9.9-12.0 Violated in 2 structures by 0.02 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 2.8-2.8 3.0=100 HA VAL 78 - H VAL 50 far 0 99 0 - 7.5-8.1 HA VAL 50 - H ASP 18 far 0 78 0 - 9.2-9.7 HD3 PRO 43 - H VAL 50 far 0 100 0 - 9.9-11.3 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 8 assignments used, quality = 0.99: * HB VAL 50 + H VAL 50 OK 99 100 100 99 2.5-2.6 2.1/6634=68, 3.9=57...(14) HG2 GLU 49 - H VAL 50 far 4 76 5 - 3.2-5.2 HB2 ARG 16 - H ASP 18 far 0 78 0 - 5.5-5.9 HB2 PRO 11 - H ASP 18 far 0 46 0 - 7.2-8.3 HB2 ARG 16 - H VAL 50 far 0 100 0 - 7.3-8.1 HB2 PRO 11 - H VAL 50 far 0 68 0 - 8.1-9.6 HB VAL 50 - H ASP 18 far 0 78 0 - 8.2-8.6 HB VAL 78 - H VAL 50 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6634 from nnoeabs.peaks (1.07, 8.05, 119.29 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 50 + H VAL 50 OK 100 100 100 100 1.9-2.2 1638=86, 2.1/6633=58...(12) QG1 VAL 53 - H VAL 50 far 0 71 0 - 5.6-5.9 QG2 VAL 50 - H ASP 18 far 0 78 0 - 5.8-6.5 HB2 LEU 35 - H ASP 18 far 0 76 0 - 7.3-7.9 QG1 VAL 53 - H ASP 18 far 0 48 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (0.99, 8.05, 119.29 ppm; 3.92 A increased from 3.69 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 50 + H VAL 50 OK 100 100 100 100 3.8-3.8 3.9=100 QG2 ILE 19 + H VAL 50 OK 48 100 50 96 4.3-4.9 7387/6633=54, 7375=53...(8) QG1 VAL 50 - H ASP 18 far 0 78 0 - 5.7-5.9 QG2 ILE 19 - H ASP 18 far 0 77 0 - 6.0-6.1 HG13 ILE 22 - H ASP 18 far 0 65 0 - 7.9-8.7 QD1 LEU 29 - H ASP 18 far 0 77 0 - 9.2-9.8 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 2 assignments used, quality = 1.00: * H LYS 51 + H VAL 50 OK 100 100 100 100 2.7-2.9 6644=100, 6646/6633=52...(14) H ILE 22 - H ASP 18 far 0 65 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 6637 from nnoeabs.peaks (8.20, 8.05, 119.29 ppm; 4.45 A increased from 4.19 A): 3 out of 4 assignments used, quality = 1.00: * H GLY 52 + H VAL 50 OK 99 100 100 99 4.1-4.4 6658/6644=74...(10) H LEU 20 + H ASP 18 OK 65 66 100 99 4.3-4.4 6154/3.6=63...(13) H VAL 53 + H VAL 50 OK 49 63 100 78 4.6-4.6 6681/3.0=44, 1593/3.6=21...(7) H LEU 20 - H VAL 50 far 0 92 0 - 7.3-7.8 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 4.0-4.9 1.8/6640=90...(7) HD3 ARG 16 - H LYS 51 far 0 65 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (4.09, 7.91, 119.02 ppm; 5.26 A increased from 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 47 + H LYS 51 OK 100 100 100 100 3.8-5.0 1.8/6639=72...(8) Violated in 0 structures by 0.00 A. Peak 6641 from nnoeabs.peaks (4.04, 7.91, 119.02 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 48 + H LYS 51 OK 99 100 100 99 3.8-4.0 1579=69, 1580/6650=58...(12) HB3 SER 24 - H LYS 51 far 0 78 0 - 9.5-11.4 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 4.1-4.3 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 4.5-4.8 3.6/6644=94...(4) HA CYS 54 - H LYS 51 far 0 100 0 - 7.5-7.7 HA ARG 16 - H LYS 51 far 0 76 0 - 7.9-8.4 HA LEU 17 - H LYS 51 far 0 100 0 - 9.2-9.6 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 1 assignment used, quality = 1.00: * H VAL 50 + H LYS 51 OK 100 100 100 100 2.7-2.9 6636=97, 6633/6646=51...(14) 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 3.6-3.6 3.6=100 HA VAL 78 - H LYS 51 far 0 99 0 - 8.8-9.2 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 2.3-2.5 1637=71, 6633/6644=49...(14) HG2 GLU 49 - H LYS 51 far 0 76 0 - 5.1-7.5 HB2 ARG 16 - H LYS 51 far 0 100 0 - 9.3-9.8 HB2 PRO 11 - H LYS 51 far 0 68 0 - 9.6-11.0 Violated in 0 structures by 0.00 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 3.6-3.8 4.4=88, 2.1/6646=88...(10) QG1 VAL 53 - H LYS 51 far 0 71 0 - 5.9-6.1 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 3.1-3.4 2.1/6646=68, 4.4=51...(12) QG2 ILE 19 + H LYS 51 OK 96 100 100 96 3.4-3.8 7387/6646=41...(11) Violated in 0 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 2.7-2.8 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 2.5-3.0 1665=73, 1.8/6651=73...(17) HG LEU 20 - H LYS 51 far 0 93 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 6651 from nnoeabs.peaks (1.32, 7.91, 119.02 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.98: * HB3 LYS 51 + H LYS 51 OK 98 100 100 98 2.1-2.6 1.8/6650=67, 1677=64...(14) HD3 LYS 51 - H LYS 51 far 0 76 0 - 4.1-5.9 HD2 LYS 51 - H LYS 51 far 0 78 0 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 6652 from nnoeabs.peaks (0.76, 7.91, 119.02 ppm; 4.21 A increased from 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 51 + H LYS 51 OK 100 100 100 100 4.1-4.4 3.0/6651=79, 3.0/6650=77...(20) HG3 LYS 51 + H LYS 51 OK 100 100 100 100 4.1-4.7 3.0/6651=79, 3.0/6650=77...(20) QD2 LEU 20 - H LYS 51 far 0 100 0 - 6.1-6.5 QD1 ILE 22 - H LYS 51 far 0 99 0 - 8.1-8.6 QG2 ILE 38 - H LYS 51 far 0 100 0 - 8.5-8.8 QD1 LEU 17 - H LYS 51 far 0 63 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 6653 from nnoeabs.peaks (0.76, 7.91, 119.02 ppm; 4.21 A increased from 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 51 + H LYS 51 OK 100 100 100 100 4.1-4.7 3.0/6651=79, 3.0/6650=77...(20) HG2 LYS 51 + H LYS 51 OK 100 100 100 100 4.1-4.4 3.0/6651=79, 3.0/6650=77...(20) QD2 LEU 20 - H LYS 51 far 0 100 0 - 6.1-6.5 QD1 ILE 22 - H LYS 51 far 0 100 0 - 8.1-8.6 QG2 ILE 38 - H LYS 51 far 0 100 0 - 8.5-8.8 QD1 LEU 17 - H LYS 51 far 0 65 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 6654 from nnoeabs.peaks (1.30, 7.91, 119.02 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.77: HB3 LYS 51 + H LYS 51 OK 77 78 100 98 2.1-2.6 1.8/6650=74, 4.0=60...(14) HD3 LYS 51 - H LYS 51 far 0 100 0 - 4.1-5.9 ! HD2 LYS 51 - H LYS 51 far 0 100 0 - 4.7-5.6 QG2 VAL 78 - H LYS 51 far 0 76 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 6655 from nnoeabs.peaks (1.30, 7.91, 119.02 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.75: HB3 LYS 51 + H LYS 51 OK 75 76 100 98 2.1-2.6 1.8/6650=74, 4.0=60...(14) ! HD3 LYS 51 - H LYS 51 far 0 100 0 - 4.1-5.9 HD2 LYS 51 - H LYS 51 far 0 100 0 - 4.7-5.6 QG2 VAL 78 - H LYS 51 far 0 78 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 6658 from nnoeabs.peaks (8.20, 7.91, 119.02 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 52 + H LYS 51 OK 100 100 100 100 2.8-2.9 6665=98, 6667/6650=45...(15) H VAL 53 - H LYS 51 far 0 63 0 - 4.1-4.3 H LEU 20 - H LYS 51 far 0 92 0 - 7.1-7.4 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 = 0.94: * H VAL 53 + H LYS 51 OK 85 100 100 85 4.1-4.3 6681/3.6=45, 4.6/6665=40...(7) H GLY 52 + H LYS 51 OK 61 63 100 97 2.8-2.9 6665=63, 4.4/6651=44...(15) H HIS 23 - H LYS 51 far 0 57 0 - 7.4-8.2 H SER 24 - H LYS 51 far 0 100 0 - 9.1-10.0 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; 4.73 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 48 + H GLY 52 OK 99 100 100 99 4.5-4.8 6641/6658=72...(10) Violated in 1 structures by 0.00 A. Peak 6662 from nnoeabs.peaks (3.96, 8.20, 107.48 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.92: * HA GLU 49 + H GLY 52 OK 92 100 100 92 3.6-3.7 1593=45, 2.9/8134=38...(11) HA CYS 54 - H GLY 52 far 0 100 0 - 6.9-7.1 Violated in 0 structures by 0.00 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 4.2-4.4 3.6/6658=93, 6681/4.6=71...(10) HA VAL 78 - H GLY 52 far 0 99 0 - 7.7-8.0 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 = 1.00: * H LYS 51 + H GLY 52 OK 100 100 100 100 2.8-2.9 6658=100, 6650/6667=45...(16) 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 2.5-2.7 1675=55, 6650/6658=54...(13) HG LEU 20 - H GLY 52 far 0 93 0 - 7.1-7.5 HD2 LYS 84 - H GLY 52 far 0 63 0 - 8.1-16.4 HD3 LYS 84 - H GLY 52 far 0 65 0 - 8.1-17.1 Violated in 0 structures by 0.00 A. Peak 6668 from nnoeabs.peaks (1.32, 8.20, 107.48 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 51 + H GLY 52 OK 99 100 100 99 3.5-3.9 1.8/6667=81, 4.4=66...(11) HD2 LYS 51 + H GLY 52 OK 24 78 35 87 3.7-6.5 3.9/6667=50, 6.2/6658=23...(11) HD3 LYS 51 - H GLY 52 far 4 76 5 - 3.8-6.1 Violated in 0 structures by 0.00 A. Peak 6669 from nnoeabs.peaks (0.76, 8.20, 107.48 ppm; 4.84 A increased from 4.55 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 51 + H GLY 52 OK 100 100 100 100 4.3-5.2 3.0/6667=87, 3.0/6668=67...(13) * HG2 LYS 51 + H GLY 52 OK 100 100 100 100 3.6-5.2 3.0/6667=87, 3.0/6668=67...(12) QD2 LEU 20 - H GLY 52 far 0 100 0 - 6.5-6.9 QG2 ILE 38 - H GLY 52 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 6670 from nnoeabs.peaks (0.76, 8.20, 107.48 ppm; 4.84 A increased from 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 51 + H GLY 52 OK 100 100 100 100 4.3-5.2 3.0/6667=87, 3.0/6668=67...(13) HG2 LYS 51 + H GLY 52 OK 100 100 100 100 3.6-5.2 3.0/6667=87, 3.0/6668=67...(12) QD2 LEU 20 - H GLY 52 far 0 100 0 - 6.5-6.9 QG2 ILE 38 - H GLY 52 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (1.30, 8.20, 107.48 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.87: HB3 LYS 51 + H GLY 52 OK 78 78 100 100 3.5-3.9 1.8/6667=88, 4.4=79...(11) * HD2 LYS 51 + H GLY 52 OK 41 100 45 92 3.7-6.5 3.9/6667=56, 6.2/6658=27...(11) HD3 LYS 51 - H GLY 52 far 5 100 5 - 3.8-6.1 QG2 VAL 78 - H GLY 52 far 0 76 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (1.30, 8.20, 107.48 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.86: HB3 LYS 51 + H GLY 52 OK 76 76 100 100 3.5-3.9 1.8/6667=88, 4.4=79...(11) HD2 LYS 51 + H GLY 52 OK 41 100 45 91 3.7-6.5 3.9/6667=56, 6.2/6658=27...(11) ! HD3 LYS 51 - H GLY 52 far 5 100 5 - 3.8-6.1 QG2 VAL 78 - H GLY 52 far 0 78 0 - 7.2-7.5 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 5.5-6.8 4.9/6667=90, 4.9/6668=70...(8) HE3 LYS 51 + H GLY 52 OK 90 100 90 100 5.0-7.2 4.9/6667=90, 4.9/6668=70...(8) HB3 ASP 85 - H GLY 52 far 0 96 0 - 7.3-19.8 HG3 MET 82 - H GLY 52 far 0 99 0 - 9.0-10.4 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 5.5-6.8 4.9/6667=90, 4.9/6668=70...(8) * HE3 LYS 51 + H GLY 52 OK 90 100 90 100 5.0-7.2 4.9/6667=90, 4.9/6668=70...(8) HB3 ASP 85 - H GLY 52 far 0 97 0 - 7.3-19.8 HG3 MET 82 - H GLY 52 far 0 99 0 - 9.0-10.4 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 2.9-2.9 3.0=100 HA LEU 20 - H GLY 52 far 0 90 0 - 7.6-8.0 HA GLU 56 - H GLY 52 far 0 99 0 - 8.2-8.6 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 3 assignments used, quality = 1.00: * HA3 GLY 52 + H GLY 52 OK 100 100 100 100 2.3-2.3 3.0=100 HA THR 55 - H GLY 52 far 0 97 0 - 7.3-7.6 HB3 SER 86 - H GLY 52 far 0 92 0 - 9.1-20.7 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 4.1-4.4 6695/3.6=78, 6691/4.6=73...(12) 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 3 assignments used, quality = 0.99: * HA GLU 49 + H VAL 53 OK 96 100 100 96 4.1-4.4 8123/6689=60...(9) HA CYS 54 + H VAL 53 OK 64 100 65 98 5.2-5.4 3.0/6691=83...(6) HA LEU 17 - H VAL 53 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (3.43, 8.17, 123.17 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 50 + H VAL 53 OK 99 100 100 99 3.2-3.3 1775/6688=62, 1628=60...(13) HA VAL 78 - H VAL 53 far 0 99 0 - 5.5-5.8 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 = 0.97: * HA LYS 51 + H VAL 53 OK 97 100 100 97 4.4-4.7 6695/6691=72...(10) 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 3.5-3.5 3.6=100 HA LEU 20 - H VAL 53 far 0 90 0 - 6.8-7.2 HA GLU 56 - H VAL 53 far 0 99 0 - 7.1-7.4 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 2 assignments used, quality = 1.00: * HA3 GLY 52 + H VAL 53 OK 100 100 100 100 2.8-2.9 3.6=100 HA THR 55 - H VAL 53 far 0 97 0 - 6.7-7.1 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 = 0.97: * HB VAL 53 + H VAL 53 OK 97 100 100 97 2.2-2.3 2.1/6689=59, 1776=49...(17) HB2 GLU 49 - H VAL 53 far 0 95 0 - 4.7-5.5 HG CYS 54 - H VAL 53 far 0 65 0 - 5.0-7.4 HG2 MET 82 - H VAL 53 far 0 92 0 - 6.8-9.0 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 = 1.00: * QG2 VAL 53 + H VAL 53 OK 100 100 100 100 2.6-2.8 1782=69, 2.1/6688=66...(18) QG2 THR 55 - H VAL 53 far 0 99 0 - 6.3-6.6 HG3 ARG 16 - H VAL 53 far 0 68 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (1.09, 8.17, 123.17 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 53 + H VAL 53 OK 100 100 100 100 3.6-3.7 4.0=92, 2.1/6688=87...(12) QG2 VAL 50 - H VAL 53 far 0 71 0 - 5.0-5.1 HG13 ILE 19 - H VAL 53 far 0 95 0 - 9.8-10.5 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 2.6-2.9 6699=77, 6701/6688=49...(14) 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 3.9-4.4 6707/6691=85...(13) 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 3.8-4.3 6681/6691=96...(10) HA VAL 78 + H CYS 54 OK 89 99 100 90 6.6-7.0 8834/4.3=50...(5) 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 = 0.99: * HA LYS 51 + H CYS 54 OK 99 100 100 99 3.8-4.1 1661=79, 1663/6706=60...(9) 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 = 0.84: H VAL 53 + H CYS 54 OK 61 63 100 97 2.6-2.9 6691=62, 4.0/6701=38...(14) * H GLY 52 + H CYS 54 OK 60 100 65 93 4.1-4.4 3.6/6695=38, 4.6/6691=35...(12) H LEU 20 - H CYS 54 far 0 92 0 - 7.1-7.6 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 4.0-4.6 3.6/6691=84...(9) HA LEU 20 + H CYS 54 OK 68 90 100 75 4.9-5.4 3.8/8268=66...(3) HA GLU 56 - H CYS 54 far 0 99 0 - 6.7-6.9 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 4.5-5.0 3.6/6691=91, 3.0/6678=74...(6) HA THR 55 + H CYS 54 OK 96 97 100 99 5.1-5.3 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 2.6-2.9 6691=95, 6688/6701=48...(14) H GLY 52 + H CYS 54 OK 30 63 55 87 4.1-4.4 3.6/6695=37, 4.6/6691=34...(12) H HIS 23 - H CYS 54 far 0 57 0 - 7.1-7.7 H SER 24 - H CYS 54 far 0 100 0 - 7.3-8.2 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): 1 out of 4 assignments used, quality = 0.97: * HB VAL 53 + H CYS 54 OK 97 100 100 97 2.6-3.0 1781=54, 2.1/6703=50...(15) HG CYS 54 - H CYS 54 poor 19 65 40 73 3.3-4.9 3.4/6706=45, 5.7=22...(7) HB2 GLU 49 - H CYS 54 far 0 95 0 - 7.0-8.1 HG2 MET 82 - H CYS 54 far 0 92 0 - 8.8-10.9 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 4.0-4.2 4.3=100 QG2 THR 55 - H CYS 54 far 0 99 0 - 5.8-6.0 HG3 ARG 16 - H CYS 54 far 0 68 0 - 8.7-12.3 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 2.6-3.1 4.3=88, 2.1/6701=72...(11) QG2 VAL 50 - H CYS 54 far 0 71 0 - 5.3-5.9 HG13 ILE 19 - H CYS 54 far 0 95 0 - 9.5-10.3 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 2.8-2.9 3.0=100 HA GLU 49 - H CYS 54 far 0 100 0 - 6.7-6.9 HA LEU 17 - H CYS 54 far 0 99 0 - 8.7-9.5 HA ARG 16 - H CYS 54 far 0 73 0 - 9.9-10.9 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 2.8-3.6 3.9=100 HE2 LYS 80 - H CYS 54 far 0 100 0 - 9.5-13.0 HE3 LYS 80 - H CYS 54 far 0 99 0 - 9.6-13.9 HB3 ASP 73 - H CYS 54 far 0 89 0 - 9.8-10.3 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 2.1-2.6 3.9=78, 6718/6707=42...(7) 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 2.5-2.7 6715=94, 6718/6706=44...(15) H ILE 22 - H CYS 54 far 0 78 0 - 9.0-9.6 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 3.9-4.2 6722/6707=92...(7) 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 4.2-4.7 6695/6707=94...(9) Violated in 0 structures by 0.00 A. Peak 6711 from nnoeabs.peaks (3.87, 7.94, 115.51 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: * HA2 GLY 52 + H THR 55 OK 99 100 100 99 3.3-3.6 1758=61, 1759/6720=55...(10) HA GLU 56 - H THR 55 far 0 99 0 - 5.1-5.3 HA LEU 20 - H THR 55 far 0 90 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (3.81, 7.94, 115.51 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.97: HA THR 55 + H THR 55 OK 97 97 100 100 2.8-2.9 3.0=100 ! HA3 GLY 52 - H THR 55 far 0 100 0 - 4.6-4.8 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 3.9-4.4 6692=82, 6691/6707=78...(13) H GLY 52 + H THR 55 OK 62 63 100 99 4.7-5.0 3.0/6711=80, 3.0/1764=65...(9) H SER 24 - H THR 55 far 0 100 0 - 7.7-8.8 H HIS 23 - H THR 55 far 0 57 0 - 7.7-8.6 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 4.2-4.8 3.6/6707=96...(8) 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 2.5-2.7 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 - 7.9-8.2 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 2.5-4.1 4.3=95, 1.8/6718=86...(8) HE3 LYS 80 - H THR 55 far 0 99 0 - 8.8-13.6 HE2 LYS 80 - H THR 55 far 0 100 0 - 8.8-12.4 HB3 ASP 73 - H THR 55 far 0 89 0 - 9.7-10.2 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 2.6-4.0 1812=76, 1.8/6717=65...(10) Violated in 3 structures by 0.01 A. Peak 6719 from nnoeabs.peaks (3.82, 7.94, 115.51 ppm; 3.49 A): 1 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 far 0 97 0 - 4.6-4.8 HA3 GLY 58 - H THR 55 far 0 81 0 - 6.5-6.6 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 2.5-2.6 1821=86, 6732/6722=44...(7) HA ALA 77 - H THR 55 far 0 98 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 6721 from nnoeabs.peaks (1.15, 7.94, 115.51 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 55 + H THR 55 OK 100 100 100 100 3.8-3.8 4.0=100 QG2 VAL 53 - H THR 55 far 0 99 0 - 5.4-5.8 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 2.5-2.8 6730=99, 6732/6720=56...(8) 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 2 assignments used, quality = 1.00: * H ALA 57 + H THR 55 OK 100 100 100 100 4.3-4.5 6744=84, 6746/6722=80...(8) H VAL 81 - H THR 55 far 0 83 0 - 8.8-9.6 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 2.8-2.8 3.0=100 * HA2 GLY 52 + H GLU 56 OK 71 100 85 83 3.8-4.2 1759/6732=38...(8) HA LEU 20 - H GLU 56 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6726 from nnoeabs.peaks (3.81, 8.43, 121.86 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.97: HA THR 55 + H GLU 56 OK 97 97 100 100 3.5-3.5 3.6=100 HB2 SER 86 - H ASP 85 far 3 56 5 - 4.4-6.8 HB3 SER 86 - H ASP 85 far 3 55 5 - 3.6-7.1 ! HA3 GLY 52 - H GLU 56 far 0 100 0 - 4.7-5.0 HA3 GLY 52 - H ASP 85 far 0 65 0 - 9.3-16.9 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 3.4-3.8 1772=75, 6742/6746=49...(14) 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 4.3-4.5 3.6/6722=87...(6) HA GLU 49 - H ASP 85 far 0 65 0 - 7.8-14.5 HA GLU 49 - H GLU 56 far 0 100 0 - 8.4-8.5 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 2.5-2.8 6722=100, 6720/6732=56...(8) Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (3.82, 8.43, 121.86 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 55 + H GLU 56 OK 100 100 100 100 3.5-3.5 3.6=100 HB2 SER 86 - H ASP 85 far 3 64 5 - 4.4-6.8 HB3 SER 86 - H ASP 85 far 3 64 5 - 3.6-7.1 HA3 GLY 52 - H GLU 56 far 0 97 0 - 4.7-5.0 HA3 GLY 58 - H GLU 56 far 0 81 0 - 5.9-6.0 HA3 GLY 52 - H ASP 85 far 0 60 0 - 9.3-16.9 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 4 assignments used, quality = 0.98: * HB THR 55 + H GLU 56 OK 98 100 100 98 2.6-2.8 1825=83, 2.1/6733=50...(9) HA SER 86 - H ASP 85 far 0 55 0 - 4.3-5.8 HA ALA 77 - H GLU 56 far 0 98 0 - 5.5-5.8 HA ALA 77 - H ASP 85 far 0 61 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (1.15, 8.43, 121.86 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 55 + H GLU 56 OK 100 100 100 100 3.4-3.7 1830=96, 2.1/6732=84...(12) QG2 VAL 53 - H GLU 56 far 0 99 0 - 5.1-5.3 QG2 VAL 53 - H ASP 85 far 0 63 0 - 7.9-11.6 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 4 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 100 100 2.8-2.8 3.0=100 HA2 GLY 52 + H GLU 56 OK 70 99 85 83 3.8-4.2 1759/6732=38...(8) HA LEU 20 - H GLU 56 far 0 97 0 - 8.6-9.1 HB2 SER 46 - H ASP 85 far 0 37 0 - 9.6-17.9 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 12 assignments used, quality = 0.99: * HB2 GLU 56 + H GLU 56 OK 99 100 100 99 2.2-2.3 3.9=65, 1.8/6736=60...(12) QE MET 82 - H ASP 85 far 0 65 0 - 4.7-9.6 QE MET 59 - H GLU 56 far 0 92 0 - 6.6-6.6 HB3 LYS 80 - H ASP 85 far 0 42 0 - 6.8-12.5 QE MET 42 - H GLU 56 far 0 96 0 - 6.8-7.2 HB VAL 81 - H GLU 56 far 0 96 0 - 6.8-7.3 HB VAL 81 - H ASP 85 far 0 58 0 - 7.0-11.6 HB2 MET 59 - H GLU 56 far 0 85 0 - 7.0-7.1 HB3 LYS 80 - H GLU 56 far 0 76 0 - 7.0-7.5 HB2 PRO 43 - H ASP 85 far 0 59 0 - 8.2-17.5 QE MET 42 - H ASP 85 far 0 58 0 - 8.9-12.5 HB VAL 69 - H GLU 56 far 0 81 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (1.84, 8.43, 121.86 ppm; 3.75 A increased from 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + H GLU 56 OK 100 100 100 100 3.5-3.6 3.9=92, 1.8/6735=84...(12) Violated in 0 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 2.6-2.8 1857=84, 1.8/6738=65...(15) HG3 GLU 49 - H ASP 85 far 0 52 0 - 6.5-14.0 HB VAL 78 - H GLU 56 far 0 73 0 - 9.3-9.8 HB VAL 78 - H ASP 85 far 0 41 0 - 9.4-15.0 HG2 GLU 56 - H ASP 85 far 0 65 0 - 9.7-16.6 HB3 MET 42 - H ASP 85 far 0 44 0 - 9.7-16.8 HG3 GLU 49 - H GLU 56 far 0 89 0 - 9.9-11.8 Violated in 0 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 3.9-4.0 1.8/6737=84, 1864=75...(10) HB2 LYS 80 - H ASP 85 far 0 63 0 - 5.9-12.1 HG2 PRO 43 - H ASP 85 far 0 44 0 - 6.6-15.6 HB2 LYS 80 - H GLU 56 far 0 99 0 - 8.5-9.0 HG3 GLU 56 - H ASP 85 far 0 65 0 - 8.5-15.2 HB3 MET 27 - H GLU 56 far 0 97 0 - 9.0-9.6 Violated in 1 structures by 0.00 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 2.8-2.9 6746=100, 6748/6735=48...(17) H MET 82 - H ASP 85 far 0 42 0 - 5.7-9.7 H VAL 81 - H ASP 85 far 0 47 0 - 6.5-11.0 H VAL 81 - H GLU 56 far 0 83 0 - 7.3-7.8 H MET 82 - H GLU 56 far 0 76 0 - 9.2-9.6 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 4.0-4.1 6759=100, 6760/3.0=86...(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 4.4-4.5 8206/8327=75...(14) 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 3.7-3.8 1799=100, 1800/2.9=85...(12) 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 4.3-4.5 6723=100, 6722/6746=86...(8) Violated in 0 structures by 0.00 A. Peak 6745 from nnoeabs.peaks (3.82, 8.36, 122.32 ppm; 4.62 A increased from 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 55 + H ALA 57 OK 98 100 100 98 4.6-4.6 3.6/6746=74, 3.0/6723=59...(6) HA3 GLY 58 + H ALA 57 OK 79 81 100 98 5.1-5.1 3.0/6761=82, 3.6/6771=57...(7) HA3 GLY 52 - H ALA 57 far 0 97 0 - 7.2-7.6 HA GLN 71 - H ALA 57 far 0 97 0 - 8.9-9.3 Violated in 0 structures by 0.00 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 2.8-2.9 6739=92, 6735/6748=45...(17) H ARG 63 - H ALA 57 far 0 100 0 - 9.8-9.9 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 3.6-3.6 3.6=100 HA2 GLY 52 - H ALA 57 far 0 99 0 - 6.5-6.9 HA LEU 20 - H ALA 57 far 0 97 0 - 8.7-9.0 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 7 assignments used, quality = 1.00: * HB2 GLU 56 + H ALA 57 OK 100 100 100 100 2.5-2.6 1.8/6749=72, 4.4=68...(13) HB VAL 69 - H ALA 57 far 0 81 0 - 6.9-7.6 QE MET 59 - H ALA 57 far 0 92 0 - 7.0-7.1 HB3 LYS 80 - H ALA 57 far 0 76 0 - 7.0-7.4 HB2 MET 59 - H ALA 57 far 0 85 0 - 7.1-7.1 QE MET 42 - H ALA 57 far 0 96 0 - 7.4-7.6 HB VAL 81 - H ALA 57 far 0 96 0 - 7.7-8.1 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 3 assignments used, quality = 1.00: * HB3 GLU 56 + H ALA 57 OK 100 100 100 100 3.0-3.2 1.8/6748=78, 4.4=74...(13) HG2 ARG 63 - H ALA 57 far 0 83 0 - 9.6-11.7 HG LEU 29 - H ALA 57 far 0 99 0 - 9.8-10.4 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 4.5-4.7 3.0/6748=85, 3.0/6749=83...(15) HB VAL 78 - H ALA 57 far 0 73 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (2.04, 8.36, 122.32 ppm; 5.19 A increased from 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 56 + H ALA 57 OK 100 100 100 100 4.9-5.0 3.0/6748=89, 3.0/6749=88...(12) HB3 MET 27 - H ALA 57 far 0 97 0 - 7.9-8.4 HB2 LYS 80 - H ALA 57 far 0 99 0 - 8.5-8.9 Violated in 0 structures by 0.00 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 - 8.8-9.3 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 2.0-2.1 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 2.8-2.8 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 4.3-4.3 6771=100, 6770/3.6=95...(8) 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; 5.35 A increased from 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 54 + H GLY 58 OK 100 100 100 100 5.1-5.2 1800/6763=90...(5) Violated in 0 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 = 0.94: HA3 GLY 58 + H GLY 58 OK 81 81 100 100 2.3-2.3 3.0=100 * HA THR 55 + H GLY 58 OK 67 100 100 67 3.6-3.6 1818=27, 3.6/6759=23...(5) HA3 GLY 52 - H GLY 58 far 0 97 0 - 8.7-9.0 HA GLN 71 - H GLY 58 far 0 97 0 - 9.9-10.4 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 4.0-4.1 6740=99, 3.0/6760=86...(10) H ARG 63 - H GLY 58 far 0 100 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 6760 from nnoeabs.peaks (3.88, 7.36, 99.78 ppm; 4.01 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.98: * HA GLU 56 + H GLY 58 OK 98 100 100 98 3.8-3.9 6770/6773=65...(8) HA2 GLY 52 - H GLY 58 far 0 99 0 - 7.6-7.9 HA VAL 67 - H GLY 58 far 0 95 0 - 8.4-9.2 HA LEU 20 - H GLY 58 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 6761 from nnoeabs.peaks (8.36, 7.36, 99.78 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H GLY 58 OK 100 100 100 100 2.8-2.8 6754=100, 2.9/6763=60...(11) 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 3.5-3.5 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 2.9-2.9 3.6=91, 2.9/6761=51...(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 2.9-2.9 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 2.3-2.3 3.0=100 HA THR 55 + H GLY 58 OK 45 81 100 56 3.6-3.6 3.6/6759=21, 1818=19...(5) HA GLN 71 - H GLY 58 far 0 97 0 - 9.9-10.4 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 2.4-2.5 6773=100, 6775/3.0=59...(12) H MET 27 - H GLY 58 far 0 95 0 - 8.5-9.2 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 4.4-4.4 6787=97, 6790/6773=93...(9) H ALA 77 - H GLY 58 far 0 89 0 - 7.3-7.6 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): 1 out of 3 assignments used, quality = 0.81: HA3 GLY 58 + H MET 59 OK 81 81 100 100 2.9-2.9 3.6=100 ! HA THR 55 - H MET 59 far 0 100 0 - 4.7-4.9 HA3 GLY 52 - H MET 59 far 0 97 0 - 9.2-9.5 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 3.1-3.1 1838=59, 1840/6778=48...(12) HA2 GLY 52 - H MET 59 far 0 99 0 - 8.1-8.5 HA VAL 67 - H MET 59 far 0 95 0 - 8.6-9.3 Violated in 0 structures by 0.00 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 4.3-4.3 3.6/6770=80...(8) Violated in 0 structures by 0.00 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 4.4-4.4 3.6/6773=81, 2.1/8355=72...(7) Violated in 0 structures by 0.00 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 2.4-2.5 6766=84, 3.0/6775=53...(12) H GLU 64 - H MET 59 far 0 73 0 - 7.9-8.0 HE ARG 66 - H MET 59 far 0 83 0 - 9.4-12.0 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 3.5-3.5 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): 1 out of 2 assignments used, quality = 0.98: * HA3 GLY 58 + H MET 59 OK 98 100 100 98 2.9-2.9 3.6=83, 3.0/6773=52...(10) HA THR 55 - H MET 59 far 0 81 0 - 4.7-4.9 Violated in 0 structures by 0.00 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 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (1.90, 7.61, 121.49 ppm; 3.75 A increased from 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + H MET 59 OK 100 100 100 100 3.6-3.6 3.8=97, 1.8/6778=87...(7) HB2 GLU 56 - H MET 59 far 0 85 0 - 5.4-5.4 Violated in 0 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 = 0.99: * HB3 MET 59 + H MET 59 OK 99 100 100 99 2.6-2.7 3.8=60, 1.8/6777=54...(7) HB2 MET 27 - H MET 59 far 0 93 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 6779 from nnoeabs.peaks (2.53, 7.61, 121.49 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: * HG2 MET 59 + H MET 59 OK 99 100 100 99 1.9-2.0 1.8/6780=66, 3.0/6778=58...(12) HG2 MET 27 - H MET 59 far 0 100 0 - 7.1-9.1 HG3 MET 27 - H MET 59 far 0 99 0 - 7.7-10.1 HG3 GLU 64 - H MET 59 far 0 96 0 - 8.2-8.5 Violated in 0 structures by 0.00 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 3.1-3.1 1.8/6779=78, 1932=76...(10) Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (1.94, 7.61, 121.49 ppm; 3.78 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + H MET 59 OK 100 100 100 100 3.6-3.7 1942/3.8=65, 1901/3.0=64...(10) HB2 GLU 56 - H MET 59 far 0 92 0 - 5.4-5.4 HB VAL 69 - H MET 59 far 0 99 0 - 8.1-8.5 HB3 LYS 80 - H MET 59 far 0 99 0 - 8.9-9.3 Violated in 0 structures by 0.00 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 2.9-2.9 6790=100, 6793/6778=43...(14) H ALA 77 - H MET 59 far 0 89 0 - 8.0-8.3 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 4.4-4.5 6808=100, 6802/6790=86...(8) 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; 4.86 A increased from 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 56 + H TYR 60 OK 100 100 100 100 4.6-4.7 6770/6790=86...(10) HA VAL 67 - H TYR 60 far 0 95 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6786 from nnoeabs.peaks (3.76, 7.98, 121.09 ppm; 4.29 A increased from 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + H TYR 60 OK 100 100 100 100 4.0-4.1 8349/6800=70...(10) Violated in 0 structures by 0.00 A. Peak 6787 from nnoeabs.peaks (7.36, 7.98, 121.09 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 58 + H TYR 60 OK 100 100 100 100 4.4-4.4 6767=100, 6773/6790=93...(9) H GLU 64 - H TYR 60 far 0 73 0 - 6.0-6.2 HE ARG 66 - H TYR 60 far 0 83 0 - 7.4-9.9 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 4.4-4.5 3.6/6790=84, 1.8/6789=75...(6) Violated in 0 structures by 0.00 A. Peak 6789 from nnoeabs.peaks (3.84, 7.98, 121.09 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 58 + H TYR 60 OK 100 100 100 100 4.9-5.0 6775/6790=90...(9) HA THR 55 - H TYR 60 far 0 81 0 - 7.5-7.6 HA ARG 65 - H TYR 60 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 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 2.9-2.9 6782=92, 6778/6793=40...(14) 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 3.6-3.6 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): 1 out of 3 assignments used, quality = 0.99: * HB2 MET 59 + H TYR 60 OK 99 100 100 99 3.5-3.6 1.8/6793=79, 4.6=63...(7) HB2 GLU 56 - H TYR 60 far 0 85 0 - 6.3-6.5 HB3 GLU 72 - H TYR 60 far 0 71 0 - 9.3-10.8 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 2.3-2.4 1.8/6792=71...(8) Violated in 0 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (2.53, 7.98, 121.09 ppm; 5.09 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + H TYR 60 OK 100 100 100 100 4.2-4.2 6779/6790=89...(11) HG3 GLU 64 - H TYR 60 far 5 96 5 - 5.5-6.0 HG2 MET 27 - H TYR 60 far 0 100 0 - 9.2-10.8 HG3 MET 76 - H TYR 60 far 0 100 0 - 9.3-10.1 HG3 MET 27 - H TYR 60 far 0 99 0 - 10.0-11.7 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 4.4-4.4 3.0/6793=97...(7) HG3 GLU 75 - H TYR 60 far 0 76 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 6796 from nnoeabs.peaks (1.94, 7.98, 121.09 ppm; 4.74 A increased from 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + H TYR 60 OK 100 100 100 100 4.5-4.5 1901/3.6=78...(8) HB2 GLU 56 - H TYR 60 far 0 92 0 - 6.3-6.5 HB VAL 69 - H TYR 60 far 0 99 0 - 8.4-8.7 HB3 LYS 80 - H TYR 60 far 0 99 0 - 8.4-8.9 Violated in 0 structures by 0.00 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 2.8-2.8 3.0=100 HA ASP 73 - H TYR 60 far 0 87 0 - 5.4-6.5 HA LEU 62 - H TYR 60 far 0 100 0 - 6.7-6.7 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 2.9-2.9 1.8/6799=59, 2.5/6800=59...(8) Violated in 0 structures by 0.00 A. Peak 6799 from nnoeabs.peaks (3.10, 7.98, 121.09 ppm; 3.69 A increased from 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + H TYR 60 OK 100 100 100 100 3.5-3.5 1.8/6798=84, 4.0=80...(9) HD2 ARG 63 - H TYR 60 far 0 95 0 - 4.5-6.9 Violated in 0 structures by 0.00 A. Peak 6800 from nnoeabs.peaks (7.17, 7.98, 121.09 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.99: * QD TYR 60 + H TYR 60 OK 99 100 100 99 2.4-2.5 2.5/6798=59, 2.5/6799=51...(12) QD PHE 74 - H TYR 60 far 0 76 0 - 8.1-8.6 HZ PHE 74 - H TYR 60 far 0 78 0 - 9.7-10.2 Violated in 0 structures by 0.00 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 3.8-3.8 2.2/6800=100...(8) 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 = 0.99: * H ALA 61 + H TYR 60 OK 99 100 100 99 2.7-2.8 6810=87, 6812/6798=40...(11) 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 3.8-3.9 6824=100, 6818/6802=88...(6) H LYS 80 - H TYR 60 far 0 73 0 - 10.0-10.5 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 4.5-4.6 6786/6802=74...(11) Violated in 0 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 3.5-3.5 1981/6817=71...(12) Violated in 0 structures by 0.00 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 4.8-4.9 1.8/6806=89...(14) HA ARG 65 - H ALA 61 far 0 100 0 - 7.7-7.9 HA THR 55 - H ALA 61 far 0 81 0 - 8.4-8.5 HA GLN 71 - H ALA 61 far 0 97 0 - 9.7-10.4 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 4.4-4.5 6783=94, 6790/6802=85...(8) 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 4.9-5.0 3.6/6802=92...(8) 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 2.7-2.8 6802=100, 6798/6812=45...(12) H ALA 77 - H ALA 61 far 0 89 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (4.14, 7.21, 120.45 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 60 + H ALA 61 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 62 - H ALA 61 far 0 100 0 - 5.3-5.3 HA ASP 73 - H ALA 61 far 0 87 0 - 5.4-6.2 HB THR 30 - H ALA 61 far 0 87 0 - 9.4-10.3 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 = 0.99: * HB2 TYR 60 + H ALA 61 OK 99 100 100 99 2.3-2.4 1965=79, 1.8/1973=65...(10) HB2 ASN 28 - H ALA 61 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 6813 from nnoeabs.peaks (3.10, 7.21, 120.45 ppm; 3.87 A increased from 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 60 + H ALA 61 OK 100 100 100 100 3.7-3.8 1973=100, 1.8/6812=83...(9) HD2 ARG 63 - H ALA 61 far 0 95 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 6814 from nnoeabs.peaks (7.17, 7.21, 120.45 ppm; 2.40 A): 0 out of 3 assignments used, quality = 0.00: ! QD TYR 60 - H ALA 61 far 0 100 0 - 3.1-3.2 QD PHE 74 - H ALA 61 far 0 76 0 - 7.4-8.3 HZ PHE 74 - H ALA 61 far 0 78 0 - 9.3-10.1 Violated in 20 structures by 0.75 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 - 7.1-7.2 HA PHE 74 - H ALA 61 far 0 92 0 - 7.6-7.9 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 1 assignment used, quality = 0.99: * QB ALA 61 + H ALA 61 OK 99 100 100 99 2.0-2.1 2.9=89, 6828/6818=35...(16) 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 2.7-2.7 6826=98, 6828/6817=55...(11) 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 4.3-4.4 6840=100, 6842/6818=89...(9) H GLU 56 - H ALA 61 far 0 100 0 - 8.4-8.5 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 99 100 100 99 4.8-5.2 1982/6828=84...(5) HA ARG 65 + H LEU 62 OK 75 100 75 100 5.9-6.2 8532/3.0=90...(5) HA THR 55 - H LEU 62 far 0 81 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (4.26, 7.71, 118.08 ppm; 3.79 A increased from 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + H LEU 62 OK 100 100 100 100 3.7-3.8 1903=97, 1904/6830=75...(9) Violated in 0 structures by 0.00 A. Peak 6824 from nnoeabs.peaks (7.98, 7.71, 118.08 ppm; 3.98 A increased from 3.54 A): 1 out of 1 assignment used, quality = 0.98: * H TYR 60 + H LEU 62 OK 98 100 100 98 3.8-3.9 6802/6818=69, 6803=58...(6) Violated in 0 structures by 0.00 A. Peak 6825 from nnoeabs.peaks (4.14, 7.71, 118.08 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 62 + H LEU 62 OK 100 100 100 100 2.9-2.9 3.0=100 ! HA TYR 60 - H LEU 62 far 5 100 5 - 3.7-4.0 HA ASP 73 - H LEU 62 far 0 87 0 - 7.9-8.9 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 2.7-2.7 6818=100, 6817/6828=55...(11) Violated in 0 structures by 0.00 A. Peak 6827 from nnoeabs.peaks (4.01, 7.71, 118.08 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 61 + H LEU 62 OK 100 100 100 100 3.4-3.5 3.6=100 HA ARG 63 - H LEU 62 far 0 93 0 - 4.9-5.2 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 = 0.99: * QB ALA 61 + H LEU 62 OK 99 100 100 99 2.9-3.1 1986=76, 6817/6818=51...(14) Violated in 0 structures by 0.00 A. Peak 6829 from nnoeabs.peaks (4.14, 7.71, 118.08 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 62 + H LEU 62 OK 100 100 100 100 2.9-2.9 3.0=100 HA TYR 60 - H LEU 62 far 5 100 5 - 3.7-4.0 HA ASP 73 - H LEU 62 far 0 90 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 6830 from nnoeabs.peaks (1.74, 7.71, 118.08 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.96: * HB2 LEU 62 + H LEU 62 OK 96 100 100 96 2.2-2.3 1996=38, 3.0/6832=30...(21) HB3 LEU 62 - H LEU 62 far 0 100 0 - 3.5-3.6 Violated in 0 structures by 0.00 A. Peak 6831 from nnoeabs.peaks (1.74, 7.71, 118.08 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 62 + H LEU 62 OK 96 100 100 96 2.2-2.3 2005=38, 3.0/6832=30...(21) ! HB3 LEU 62 - H LEU 62 far 0 100 0 - 3.5-3.6 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 3 assignments used, quality = 1.00: * HG LEU 62 + H LEU 62 OK 100 100 100 100 2.8-3.0 2013=75, 3.0/6831=71...(16) HG3 ARG 66 - H LEU 62 far 0 100 0 - 4.6-7.6 HG2 ARG 66 - H LEU 62 far 0 100 0 - 5.5-8.3 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 3.9-4.0 2.1/6832=78, 3.1/6831=78...(18) QD1 LEU 62 + H LEU 62 OK 81 81 100 100 3.6-3.7 2.1/6832=78, 3.1/6831=78...(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 3.6-3.7 2.1/6832=76, 3.1/6831=76...(21) QD2 LEU 62 + H LEU 62 OK 81 81 100 100 3.9-4.0 2.1/6832=76, 3.1/6831=76...(18) QD1 ILE 33 - H LEU 62 far 0 83 0 - 9.5-9.9 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 2.2-2.5 6842=100, 4.6/6831=33...(13) H GLU 56 - H LEU 62 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6836 from nnoeabs.peaks (7.34, 7.71, 118.08 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 64 + H LEU 62 OK 100 100 100 100 3.5-3.6 6862/6842=81, 6860=77...(10) H GLY 58 - H LEU 62 far 0 73 0 - 5.9-6.2 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; 4.65 A increased from 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + H ARG 63 OK 100 100 100 100 4.2-4.4 8371=79, 6823/6842=75...(7) Violated in 0 structures by 0.00 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 3.5-3.5 3.6=99, 3.0/6842=60...(12) * HA TYR 60 + H ARG 63 OK 98 100 100 98 3.1-3.4 1955=50, 1957/6851=45...(12) HA ASP 73 - H ARG 63 far 0 87 0 - 8.7-9.9 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 4.3-4.4 6819=90, 6818/6842=86...(9) Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (4.01, 8.43, 120.76 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.93: HA ARG 63 + H ARG 63 OK 93 93 100 100 2.9-2.9 2.9=100 ! HA ALA 61 - H ARG 63 far 0 100 0 - 4.5-4.6 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 2.2-2.5 6835=98, 6831/4.6=32...(13) 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 3.5-3.5 3.6=99, 3.0/6842=60...(12) HA TYR 60 + H ARG 63 OK 98 100 100 98 3.1-3.4 1955=50, 1957/6851=45...(12) HA ASP 73 - H ARG 63 far 0 90 0 - 8.7-9.9 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 2 assignments used, quality = 1.00: * HB2 LEU 62 + H ARG 63 OK 97 100 100 97 2.7-2.8 6830/6842=49, 2003=35...(15) HB3 LEU 62 + H ARG 63 OK 93 100 100 93 3.4-3.6 2003=35, 4.0/6842=32...(13) Violated in 0 structures by 0.00 A. Peak 6845 from nnoeabs.peaks (1.74, 8.43, 120.76 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + H ARG 63 OK 97 100 100 97 2.7-2.8 6831/6842=49, 2012=35...(15) * HB3 LEU 62 + H ARG 63 OK 93 100 100 93 3.4-3.6 2012=35, 4.0/6842=32...(13) Violated in 0 structures by 0.00 A. Peak 6846 from nnoeabs.peaks (1.63, 8.43, 120.76 ppm; 4.73 A increased from 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 62 + H ARG 63 OK 100 100 100 100 4.6-4.7 4.9=92, 6832/6842=80...(11) HG3 ARG 66 - H ARG 63 far 0 100 0 - 5.8-8.0 HG2 ARG 66 - H ARG 63 far 0 100 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 6847 from nnoeabs.peaks (0.87, 8.43, 120.76 ppm; 4.75 A increased from 4.47 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + H ARG 63 OK 100 100 100 100 4.7-4.8 2022/3.6=82, 2.1/6846=75...(10) QD1 LEU 62 + H ARG 63 OK 81 81 100 100 4.5-4.6 2.1/6846=75, 4.7/6842=63...(10) Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (0.89, 8.43, 120.76 ppm; 4.61 A increased from 4.34 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + H ARG 63 OK 100 100 100 100 4.5-4.6 2.1/6846=72, 4.7/6842=59...(10) QD2 LEU 62 + H ARG 63 OK 81 81 100 100 4.7-4.8 1993/3.6=81, 2.1/6846=72...(10) Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (4.03, 8.43, 120.76 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 63 + H ARG 63 OK 100 100 100 100 2.9-2.9 2.9=100 HA ALA 61 - H ARG 63 far 0 93 0 - 4.5-4.6 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (1.98, 8.43, 120.76 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.96: HB3 ARG 63 + H ARG 63 OK 96 100 100 96 2.5-2.7 3.0/6853=43, 4.0=42...(14) ! HB2 ARG 63 - H ARG 63 far 0 100 0 - 3.6-3.6 HB2 ARG 65 - H ARG 63 far 0 65 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 6851 from nnoeabs.peaks (1.98, 8.43, 120.76 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.96: * HB3 ARG 63 + H ARG 63 OK 96 100 100 96 2.5-2.7 3.0/6853=43, 4.0=42...(14) HB2 ARG 63 - H ARG 63 far 0 100 0 - 3.6-3.6 HB2 ARG 65 - H ARG 63 far 0 68 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (1.82, 8.43, 120.76 ppm; 3.60 A increased from 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 63 + H ARG 63 OK 100 100 100 100 2.2-3.6 1.8/6853=82, 2066=71...(13) HB3 GLU 56 - H ARG 63 far 0 83 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 6853 from nnoeabs.peaks (1.70, 8.43, 120.76 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.99: * HG3 ARG 63 + H ARG 63 OK 99 100 100 99 2.2-2.8 1.8/6852=60, 3.0/6851=55...(14) QB ALA 77 - H ARG 63 far 0 63 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6854 from nnoeabs.peaks (3.09, 8.43, 120.76 ppm; 5.18 A increased from 4.87 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + H ARG 63 OK 100 100 100 100 3.9-4.9 3.0/6853=96, 3.0/6852=92...(12) HB3 TYR 60 + H ARG 63 OK 92 95 100 98 5.1-5.4 3.0/1955=80...(6) 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 4.1-4.8 5.5=100 HD3 ARG 65 + H ARG 63 OK 40 100 45 88 5.8-7.5 6889/8510=69...(5) HD2 ARG 66 - H ARG 63 far 0 100 0 - 6.6-10.2 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 2.3-2.5 6862=100, 6866/6852=41...(17) H GLY 58 - H ARG 63 far 0 73 0 - 7.9-8.0 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 3.9-4.1 8530/6875=69, 8454=69...(10) * HA TYR 60 + H GLU 64 OK 97 100 100 97 4.0-4.4 1955/6862=53, 8396=50...(8) HA ASP 73 - H GLU 64 far 0 87 0 - 8.6-9.8 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 3.5-3.6 1978=65, 2117/6872=42...(12) 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 3.5-3.6 6836=100, 6842/6862=89...(10) 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 3.9-4.1 8530/6875=69, 8454=69...(10) HA TYR 60 + H GLU 64 OK 97 100 100 97 4.0-4.4 1955/6862=53, 8396=50...(8) HA ASP 73 - H GLU 64 far 0 90 0 - 8.6-9.8 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 2.3-2.5 6856=98, 6852/6866=40...(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 3.5-3.6 1978=54, 3.6/6836=36...(12) Violated in 0 structures by 0.00 A. Peak 6864 from nnoeabs.peaks (1.98, 7.34, 116.80 ppm; 4.17 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 63 + H GLU 64 OK 100 100 100 100 4.0-4.2 6850/6862=77...(11) * HB2 ARG 63 + H GLU 64 OK 100 100 100 100 4.1-4.3 3.0/6866=75, 4.7=72...(9) HB2 ARG 65 - H GLU 64 far 0 65 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 6865 from nnoeabs.peaks (1.98, 7.34, 116.80 ppm; 4.17 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + H GLU 64 OK 100 100 100 100 4.0-4.2 6851/6862=77...(11) HB2 ARG 63 + H GLU 64 OK 100 100 100 100 4.1-4.3 3.0/6866=75, 4.7=72...(9) HB2 ARG 65 - H GLU 64 far 0 68 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 6866 from nnoeabs.peaks (1.82, 7.34, 116.80 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.93: * HG2 ARG 63 + H GLU 64 OK 93 100 100 93 3.2-3.5 6852/6862=47...(8) Violated in 2 structures by 0.01 A. Peak 6867 from nnoeabs.peaks (1.70, 7.34, 116.80 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 63 + H GLU 64 OK 100 100 100 100 2.7-3.2 1.8/6866=97...(8) Violated in 0 structures by 0.00 A. Peak 6869 from nnoeabs.peaks (3.19, 7.34, 116.80 ppm; 5.99 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 63 + H GLU 64 OK 100 100 100 100 5.1-5.5 3.0/6866=100...(8) HD3 ARG 65 + H GLU 64 OK 100 100 100 100 4.5-5.4 3.0/8496=90...(9) HD2 ARG 66 - H GLU 64 far 10 100 10 - 5.1-8.1 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 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (2.39, 7.34, 116.80 ppm; 3.73 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + H GLU 64 OK 100 100 100 100 3.7-3.7 1.8/6872=89, 2110=86...(13) Violated in 0 structures by 0.00 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 2.5-2.6 2118=66, 1.8/6871=51...(15) HB3 ARG 66 - H GLU 64 far 0 97 0 - 6.4-6.6 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 3.1-3.9 2125=90, 1.8/6874=81...(12) Violated in 2 structures by 0.01 A. Peak 6874 from nnoeabs.peaks (2.52, 7.34, 116.80 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 64 + H GLU 64 OK 100 100 100 100 2.8-2.9 2132=83, 1.8/6873=66...(12) HG2 MET 59 - H GLU 64 far 0 96 0 - 9.0-9.1 Violated in 0 structures by 0.00 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 2.1-2.3 6877=93, 6880/6872=30...(16) 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 2.1-2.3 6875=100, 6872/6880=31...(16) 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 3.2-3.3 3.6=100 HA VAL 69 - H ARG 65 far 0 99 0 - 8.8-9.2 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 4.2-4.4 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 = 0.99: * HB3 GLU 64 + H ARG 65 OK 99 100 100 99 3.5-3.7 4.4=85, 6872/6875=79...(7) HB3 ARG 66 - H ARG 65 far 0 97 0 - 6.2-6.3 Violated in 0 structures by 0.00 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 4.8-5.2 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 1 assignment used, quality = 1.00: * HG3 GLU 64 + H ARG 65 OK 100 100 100 100 4.6-4.8 6874/6875=91...(6) Violated in 0 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 = 0.97: * HA ARG 65 + H ARG 65 OK 97 100 100 97 2.3-2.3 2139=79, 6893/6890=33...(11) HA3 GLY 58 - H ARG 65 far 0 100 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 6884 from nnoeabs.peaks (1.95, 8.10, 115.90 ppm; 3.99 A increased from 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=98, 3.0/6883=82...(15) HB2 ARG 63 - H ARG 65 far 0 65 0 - 5.4-5.5 HB3 ARG 63 - H ARG 65 far 0 68 0 - 5.5-5.6 QE MET 59 - H ARG 65 far 0 92 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 6885 from nnoeabs.peaks (2.06, 8.10, 115.90 ppm; 4.23 A increased from 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 65 + H ARG 65 OK 100 100 100 100 3.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (1.56, 8.10, 115.90 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: * HG2 ARG 65 + H ARG 65 OK 99 100 100 99 2.6-2.8 2166=46, 3.9/6883=44...(17) HG3 ARG 65 - H ARG 65 far 0 100 0 - 4.2-4.3 Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (1.56, 8.10, 115.90 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: HG2 ARG 65 + H ARG 65 OK 99 100 100 99 2.6-2.8 2175=46, 3.9/6883=44...(17) ! HG3 ARG 65 - H ARG 65 far 0 100 0 - 4.2-4.3 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 3.4-4.4 3.0/6887=87, 2184=78...(12) Violated in 0 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 2.8-4.0 3.0/6887=90, 1.8/2184=74...(18) HD2 ARG 66 - H ARG 65 far 0 100 0 - 5.6-7.6 HD3 ARG 63 - H ARG 65 far 0 100 0 - 7.1-7.4 Violated in 0 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 2.9-3.1 6892=91, 6893/6883=53...(12) Violated in 0 structures by 0.00 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 2.9-3.1 6890=100, 6883/6893=56...(12) Violated in 0 structures by 0.00 A. Peak 6893 from nnoeabs.peaks (3.84, 8.20, 118.00 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: * HA ARG 65 + H ARG 66 OK 97 100 100 97 2.5-2.5 2147=80, 6883/6890=56...(7) HA3 GLY 58 - H ARG 66 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (1.95, 8.20, 118.00 ppm; 4.49 A increased from 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 65 + H ARG 66 OK 100 100 100 100 4.4-4.4 4.3=100 HB3 ARG 63 - H ARG 66 far 0 68 0 - 7.5-7.8 HB2 ARG 63 - H ARG 66 far 0 65 0 - 7.9-8.1 QE MET 59 - H ARG 66 far 0 92 0 - 8.4-8.6 HB VAL 69 - H ARG 66 far 0 98 0 - 9.3-9.6 Violated in 0 structures by 0.00 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 4.3-4.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 6896 from nnoeabs.peaks (1.56, 8.20, 118.00 ppm; 5.20 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 65 + H ARG 66 OK 100 100 100 100 4.8-5.0 4.8=100 HG3 ARG 65 - H ARG 66 far 0 100 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 6897 from nnoeabs.peaks (1.56, 8.20, 118.00 ppm; 5.20 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: HG2 ARG 65 + H ARG 66 OK 100 100 100 100 4.8-5.0 4.8=100 ! HG3 ARG 65 - H ARG 66 far 0 100 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 6899 from nnoeabs.peaks (3.19, 8.20, 118.00 ppm; 5.90 A increased from 5.24 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + H ARG 66 OK 100 100 100 100 5.0-6.0 5.9=100 * HD3 ARG 65 + H ARG 66 OK 99 100 100 99 4.7-5.8 2194/6893=89...(6) HD3 ARG 63 - H ARG 66 far 0 100 0 - 9.0-9.5 Violated in 0 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 2.9-2.9 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 1 assignment used, quality = 0.95: * HB2 ARG 66 + H ARG 66 OK 95 100 100 95 2.7-3.6 4.0=56, 1.8/2220=32...(12) Violated in 1 structures by 0.02 A. Peak 6902 from nnoeabs.peaks (1.87, 8.20, 118.00 ppm; 3.99 A increased from 3.54 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + H ARG 66 OK 100 100 100 100 3.8-3.9 4.0=98, 1.8/6901=91...(12) HB3 GLU 64 + H ARG 66 OK 94 97 100 97 4.2-4.4 4.4/6890=51...(8) Violated in 0 structures by 0.00 A. Peak 6903 from nnoeabs.peaks (1.63, 8.20, 118.00 ppm; 3.79 A increased from 3.56 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 66 + H ARG 66 OK 99 100 100 99 2.8-3.9 3.0/6901=66, 4.9=45...(16) * HG2 ARG 66 + H ARG 66 OK 94 100 95 99 3.1-4.8 3.0/6901=66, 4.9=45...(15) HG LEU 62 - H ARG 66 far 0 100 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 6904 from nnoeabs.peaks (1.63, 8.20, 118.00 ppm; 3.79 A increased from 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 66 + H ARG 66 OK 99 100 100 99 2.8-3.9 3.0/6901=66, 4.9=45...(16) HG2 ARG 66 + H ARG 66 OK 94 100 95 99 3.1-4.8 3.0/6901=66, 4.9=45...(15) HG LEU 62 - H ARG 66 far 0 100 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 6905 from nnoeabs.peaks (3.19, 8.20, 118.00 ppm; 5.90 A increased from 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + H ARG 66 OK 100 100 100 100 5.0-6.0 5.9=100 HD3 ARG 65 + H ARG 66 OK 99 100 100 99 4.7-5.8 2194/6893=89...(6) HD3 ARG 63 - H ARG 66 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (8.25, 8.20, 118.00 ppm; 2.42 A): 0 out of 1 assignment used, quality = 0.00: ! H VAL 67 - H ARG 66 far 0 100 0 - 3.3-3.4 Violated in 20 structures by 0.91 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): 0 out of 2 assignments used, quality = 0.00: ! H ARG 66 - H VAL 67 far 0 100 0 - 3.3-3.4 H THR 30 - H VAL 67 far 0 71 0 - 9.3-9.9 Violated in 20 structures by 0.75 A. Peak 6910 from nnoeabs.peaks (4.58, 8.25, 117.57 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.96: * HA ARG 66 + H VAL 67 OK 96 100 100 96 2.3-2.3 2210=76, 8581/6921=26...(12) Violated in 0 structures by 0.00 A. Peak 6911 from nnoeabs.peaks (1.79, 8.25, 117.57 ppm; 4.56 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 66 + H VAL 67 OK 100 100 100 100 4.5-4.5 4.6=99, 3.0/6910=93...(11) Violated in 0 structures by 0.00 A. Peak 6912 from nnoeabs.peaks (1.87, 8.25, 117.57 ppm; 3.13 A): 0 out of 2 assignments used, quality = 0.00: ! HB3 ARG 66 - H VAL 67 far 0 100 0 - 4.1-4.2 HB3 GLU 64 - H VAL 67 far 0 97 0 - 7.2-7.4 Violated in 20 structures by 0.97 A. Peak 6913 from nnoeabs.peaks (1.63, 8.25, 117.57 ppm; 4.72 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.90: * HG2 ARG 66 + H VAL 67 OK 90 100 90 100 4.6-5.4 2237=96, 3.9/6910=83...(10) HG3 ARG 66 - H VAL 67 far 10 100 10 - 4.6-5.5 HG LEU 62 - H VAL 67 far 0 100 0 - 6.6-7.1 Violated in 2 structures by 0.07 A. Peak 6914 from nnoeabs.peaks (1.63, 8.25, 117.57 ppm; 4.72 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.90: HG2 ARG 66 + H VAL 67 OK 90 100 90 100 4.6-5.4 2237=96, 3.9/6910=83...(10) ! HG3 ARG 66 - H VAL 67 far 10 100 10 - 4.6-5.5 HG LEU 62 - H VAL 67 far 0 100 0 - 6.6-7.1 Violated in 2 structures by 0.07 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 2.7-2.8 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 2.7-2.8 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; 3.90 A increased from 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 2277=99, 2.1/6920=90...(5) Violated in 0 structures by 0.00 A. Peak 6920 from nnoeabs.peaks (0.80, 8.25, 117.57 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.96: * QG2 VAL 67 + H VAL 67 OK 96 100 100 96 1.9-1.9 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 2.8-2.8 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 2.8-2.8 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 3.4-3.4 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 1 assignment used, quality = 0.98: * HB VAL 67 + H HIS 68 OK 98 100 100 98 3.0-3.2 2276=66, 6918/6921=54...(11) 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 3.9-4.0 2.1/6925=87, 4.3=82...(12) Violated in 0 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (0.80, 7.50, 116.49 ppm; 3.96 A increased from 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 2288=88, 2.1/6925=86...(11) Violated in 0 structures by 0.00 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 2.9-2.9 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 = 0.98: HB3 HIS 68 + H HIS 68 OK 86 100 100 86 2.3-3.1 4.0=53, 1.8/2296=28...(10) * HB2 HIS 68 + H HIS 68 OK 83 100 100 83 3.5-3.6 4.0=53, 1.8/2303=28...(9) HB3 ASP 73 - H HIS 68 far 0 100 0 - 8.7-9.0 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 = 0.98: * HB3 HIS 68 + H HIS 68 OK 86 100 100 86 2.3-3.1 4.0=53, 1.8/2296=28...(10) HB2 HIS 68 + H HIS 68 OK 83 100 100 83 3.5-3.6 4.0=53, 1.8/2303=28...(9) HB3 ASP 73 - H HIS 68 far 0 100 0 - 8.7-9.0 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 = 0.99: * HD2 HIS 68 + H HIS 68 OK 98 100 100 98 3.6-5.4 6.0=78, 6939/6935=55...(6) HD21 ASN 28 + H HIS 68 OK 48 73 65 100 3.9-6.2 9034/6926=75...(9) 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 4.2-4.4 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 4.2-4.4 4.7=100 H PHE 74 - H VAL 69 far 0 76 0 - 7.5-8.5 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 = 0.95: * HA HIS 68 + H VAL 69 OK 95 100 100 95 2.1-2.2 2295=78, 8602/6943=26...(11) Violated in 0 structures by 0.00 A. Peak 6937 from nnoeabs.peaks (2.89, 8.56, 123.59 ppm; 3.89 A increased from 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HB2 HIS 68 + H VAL 69 OK 99 100 100 99 3.6-3.8 3.0/6936=78, 4.6=59...(14) HB3 HIS 68 + H VAL 69 OK 94 100 95 99 4.2-4.5 3.0/6936=78, 4.6=59...(10) HB3 ASP 73 - H VAL 69 far 0 100 0 - 6.2-6.5 HB2 CYS 54 - H VAL 69 far 0 83 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6938 from nnoeabs.peaks (2.89, 8.56, 123.59 ppm; 3.89 A increased from 3.46 A): 2 out of 4 assignments used, quality = 1.00: HB2 HIS 68 + H VAL 69 OK 99 100 100 99 3.6-3.8 3.0/6936=78, 4.6=59...(14) * HB3 HIS 68 + H VAL 69 OK 94 100 95 99 4.2-4.5 3.0/6936=78, 4.6=59...(10) HB3 ASP 73 - H VAL 69 far 0 100 0 - 6.2-6.5 HB2 CYS 54 - H VAL 69 far 0 81 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6939 from nnoeabs.peaks (6.81, 8.56, 123.59 ppm; 5.50 A increased from 5.18 A): 1 out of 2 assignments used, quality = 0.98: * HD2 HIS 68 + H VAL 69 OK 98 100 100 98 4.6-5.4 4.7/6936=85, 6.0/6935=49...(6) HD21 ASN 28 - H VAL 69 far 7 73 10 - 4.7-7.1 Violated in 0 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 2.8-2.9 3.0=100 HA MET 27 - H VAL 69 far 0 98 0 - 6.5-6.9 HB2 SER 24 - H VAL 69 far 0 83 0 - 6.9-7.5 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 1 assignment used, quality = 0.98: * HB VAL 69 + H VAL 69 OK 98 100 100 98 2.6-2.9 2.1/6943=66, 2316=62...(13) Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (0.97, 8.56, 123.59 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.98: * QG2 VAL 69 + H VAL 69 OK 98 100 100 98 1.9-2.2 2322=63, 2.1/6942=58...(18) QG1 VAL 69 - H VAL 69 far 0 83 0 - 3.7-3.8 QD1 LEU 29 - H VAL 69 far 0 76 0 - 5.8-6.3 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...(14) QG2 VAL 69 + H VAL 69 OK 82 83 100 99 1.9-2.2 2322=68, 2.1/6942=68...(16) 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 4.4-4.6 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 1 assignment used, quality = 1.00: * H VAL 69 + H THR 70 OK 100 100 100 100 4.4-4.6 4.6=100 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 = 0.96: * HA VAL 69 + H THR 70 OK 96 100 100 96 2.1-2.3 2315=78, 3.2/6950=39...(7) HB2 SER 24 - H THR 70 far 0 83 0 - 9.3-10.3 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 3.6-4.2 4.4=100 HG2 GLU 75 - H THR 70 far 0 78 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (0.97, 9.72, 119.11 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.79: QG1 VAL 69 + H THR 70 OK 79 83 100 96 2.1-3.0 2333=61, 3.2/6948=51...(10) ! QG2 VAL 69 - H THR 70 far 0 100 0 - 4.0-4.4 QD1 LEU 29 - H THR 70 far 0 76 0 - 7.5-8.2 HG13 ILE 38 - H THR 70 far 0 90 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6951 from nnoeabs.peaks (0.95, 9.72, 119.11 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: * QG1 VAL 69 + H THR 70 OK 98 100 100 98 2.1-3.0 2333=76, 3.2/6948=52...(10) QG2 VAL 69 - H THR 70 far 0 83 0 - 4.0-4.4 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 2.9-2.9 3.0=100 HB THR 70 + H THR 70 OK 67 68 100 99 3.6-3.8 3.9=91, 2.1/6954=81...(6) Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (4.77, 9.72, 119.11 ppm; 3.93 A): 2 out of 3 assignments used, quality = 1.00: * HB THR 70 + H THR 70 OK 100 100 100 100 3.6-3.8 3.9=98, 2.1/6954=84...(6) HA THR 70 + H THR 70 OK 68 68 100 100 2.9-2.9 3.0=100 HA LEU 29 - H THR 70 far 0 87 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (1.26, 9.72, 119.11 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: * QG2 THR 70 + H THR 70 OK 99 100 100 99 2.2-2.6 2344=93, 8652/6948=44...(12) QG2 THR 30 - H THR 70 far 0 85 0 - 4.3-4.5 QG2 VAL 78 - H THR 70 far 0 87 0 - 9.4-10.5 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 4.5-4.6 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 4.5-4.6 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 = 0.83: * HA THR 70 + H GLN 71 OK 72 100 100 72 2.4-2.6 3.6=56, 3.2/6960=20...(4) HB THR 70 + H GLN 71 OK 40 68 100 59 2.2-2.5 4.4=30, 2.1/6960=27...(5) HA ASN 34 - H GLN 71 far 0 71 0 - 7.4-8.4 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 = 0.82: * HB THR 70 + H GLN 71 OK 67 100 100 67 2.2-2.5 9014/6968=29, 4.4=28...(5) HA THR 70 + H GLN 71 OK 44 68 100 65 2.4-2.6 3.6=52, 3.2/6960=19...(4) HA LEU 29 - H GLN 71 far 0 87 0 - 7.0-7.4 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 3.7-3.9 4.0=65, 2.1/6959=49...(8) QG2 THR 30 + H GLN 71 OK 76 85 100 89 2.2-3.0 2348=33, 7654/8677=32...(10) QG2 VAL 78 - H GLN 71 far 0 87 0 - 9.2-9.9 HG2 LYS 37 - H GLN 71 far 0 90 0 - 9.4-11.5 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 = 0.98: * HB2 GLN 71 + H GLN 71 OK 98 100 100 98 2.2-2.4 1.8/6963=71, 2361=65...(10) HB ILE 33 - H GLN 71 far 0 81 0 - 4.6-5.6 HB3 GLU 72 - H GLN 71 far 0 100 0 - 5.6-6.3 HB3 ARG 66 - H GLN 71 far 0 95 0 - 8.5-9.7 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 = 0.98: * HB3 GLN 71 + H GLN 71 OK 98 100 100 98 2.7-3.0 1.8/6962=69, 2370=63...(9) Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (2.23, 9.12, 121.25 ppm; 4.57 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + H GLN 71 OK 100 100 100 100 4.1-4.5 2379=90, 3.0/6963=87...(6) HG2 GLU 72 - H GLN 71 far 4 78 5 - 4.9-7.2 Violated in 0 structures by 0.00 A. Peak 6965 from nnoeabs.peaks (2.47, 9.12, 121.25 ppm; 4.45 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 71 + H GLN 71 OK 100 100 100 100 4.2-4.6 2388=89, 3.0/6963=84...(8) Violated in 2 structures by 0.01 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 2.7-2.8 6987=91, 6990/6963=41...(12) 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 3.9-4.0 7005/6968=88, 7003=68...(7) 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 3.5-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 6975 from nnoeabs.peaks (2.23, 6.51, 109.14 ppm; 4.23 A increased from 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 40 - HE21 GLN 71 far 0 60 0 - 6.9-10.2 HG2 GLU 72 - HE21 GLN 71 far 0 78 0 - 7.1-10.1 HB2 GLU 40 - HE21 GLN 71 far 0 60 0 - 7.1-9.3 HB VAL 78 - HE21 GLN 71 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 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 2.3-3.8 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 - 9.8-10.7 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 2.6-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 6983 from nnoeabs.peaks (2.23, 8.18, 109.14 ppm; 3.73 A increased from 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + HE22 GLN 71 OK 100 100 100 100 2.2-3.8 3.5=100 HG2 GLU 72 - HE22 GLN 71 far 0 78 0 - 7.1-9.1 HG2 GLU 40 - HE22 GLN 71 far 0 60 0 - 7.2-10.7 HB2 GLU 40 - HE22 GLN 71 far 0 60 0 - 7.5-9.6 HB VAL 78 - HE22 GLN 71 far 0 100 0 - 8.0-10.0 Violated in 1 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 3 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 2.7-2.8 6968=100, 6963/6990=44...(12) 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 3.6-3.6 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: HB3 GLU 72 + H GLU 72 OK 96 100 100 96 3.2-3.6 1.8/6996=66, 2414=55...(8) * HB2 GLN 71 + H GLU 72 OK 93 100 100 93 2.4-2.7 1.8/6990=43, 2369=42...(12) HB ILE 33 - H GLU 72 far 0 81 0 - 7.4-7.9 HB3 ARG 66 - H GLU 72 far 0 95 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 6990 from nnoeabs.peaks (2.35, 8.51, 117.93 ppm; 4.10 A increased from 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 71 + H GLU 72 OK 100 100 100 100 3.8-4.0 2378=75, 1.8/2369=74...(10) Violated in 0 structures by 0.00 A. Peak 6991 from nnoeabs.peaks (2.23, 8.51, 117.93 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.99: * HG2 GLN 71 + H GLU 72 OK 98 100 100 98 2.9-3.9 2387=57, 1.8/6992=53...(8) HG2 GLU 72 + H GLU 72 OK 66 78 85 99 3.2-4.6 1.8/6999=71, 3.0/6996=67...(5) 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 3.0-4.2 1.8/2387=80, 3.0/6990=74...(9) 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 2.7-2.8 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 2.1-2.5 2407=74, 1.8/2414=54...(10) 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 3.2-3.6 1.8/6996=66, 2414=55...(8) HB2 GLN 71 + H GLU 72 OK 93 100 100 93 2.4-2.7 1.8/6990=43, 2369=42...(12) HB ILE 33 - H GLU 72 far 0 71 0 - 7.4-7.9 HB3 ARG 66 - H GLU 72 far 0 98 0 - 9.2-10.5 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 = 0.96: * HG2 GLU 72 + H GLU 72 OK 84 100 85 99 3.2-4.6 1.8/6999=70, 3.0/6996=66...(5) HG2 GLN 71 + H GLU 72 OK 76 78 100 97 2.9-3.9 1.8/6992=52, 3.0/6990=52...(8) 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 2.2-4.0 3.0/6996=71, 3.0/2414=60...(9) Violated in 3 structures by 0.00 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 2.8-2.8 7005=100, 7007/6996=45...(10) 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 4.3-4.6 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 3.9-4.0 6969=100, 6968/7005=97...(7) Violated in 0 structures by 0.00 A. Peak 7004 from nnoeabs.peaks (3.83, 7.83, 121.42 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + H ASP 73 OK 100 100 100 100 3.8-4.0 3.6/7005=89, 8664=87...(7) HA3 GLY 52 - H GLU 49 far 0 76 0 - 6.3-6.6 HB3 SER 86 - H GLU 49 far 0 95 0 - 8.3-20.7 HB2 SER 86 - H GLU 49 far 0 95 0 - 8.8-21.3 HA3 GLY 58 - H ASP 73 far 0 97 0 - 9.7-10.4 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 2.8-2.8 7000=94, 6996/7007=43...(10) 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 - 7.9-9.1 HA CYS 54 - H ASP 73 far 0 93 0 - 9.6-10.0 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 = 1.00: * HB2 GLU 72 + H ASP 73 OK 100 100 100 100 2.9-4.0 1.8/7008=78, 2413=72...(8) Violated in 1 structures by 0.01 A. Peak 7008 from nnoeabs.peaks (1.88, 7.83, 121.42 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.98: * HB3 GLU 72 + H ASP 73 OK 98 100 100 98 3.1-3.9 1.8/7007=72, 2420=64...(6) HB2 GLN 71 - H ASP 73 far 0 100 0 - 4.7-4.9 HB2 HIS 4 - H GLU 49 far 0 95 0 - 7.1-25.9 HB ILE 33 - H ASP 73 far 0 71 0 - 7.8-8.5 HB3 ARG 66 - H ASP 73 far 0 98 0 - 8.0-9.2 HB3 PRO 11 - H GLU 49 far 0 87 0 - 8.3-10.5 HB3 GLU 64 - H ASP 73 far 0 83 0 - 8.4-9.5 HB3 LYS 84 - H GLU 49 far 0 96 0 - 9.2-13.9 Violated in 1 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (2.21, 7.83, 121.42 ppm; 4.10 A increased from 3.86 A): 2 out of 6 assignments used, quality = 0.98: HG2 GLU 49 + H GLU 49 OK 90 90 100 100 2.5-4.3 1608=86, 1.8/6618=79...(8) HB VAL 50 + H GLU 49 OK 77 91 90 94 4.6-4.9 6633/6626=62...(5) ! HG2 GLU 72 - H ASP 73 far 5 100 5 - 2.2-5.3 HG2 GLN 71 - H ASP 73 far 0 78 0 - 4.8-6.0 HB2 ARG 16 - H GLU 49 far 0 88 0 - 8.3-9.8 HB VAL 78 - H ASP 73 far 0 87 0 - 9.5-9.9 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 2 assignments used, quality = 1.00: * HG3 GLU 72 + H ASP 73 OK 100 100 100 100 3.0-4.9 3.0/7008=84, 3.0/7007=82...(4) HB2 GLU 64 - H ASP 73 far 0 97 0 - 9.2-10.2 Violated in 3 structures by 0.00 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 - 6.5-7.4 HA TYR 60 - H ASP 73 far 0 87 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 7012 from nnoeabs.peaks (3.14, 7.83, 121.42 ppm; 3.82 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASP 73 + H ASP 73 OK 99 100 100 99 2.2-3.6 2443=88, 1.8/7013=74...(7) HB3 PHE 74 - H ASP 73 far 0 100 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 7013 from nnoeabs.peaks (2.89, 7.83, 121.42 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 73 + H ASP 73 OK 100 100 100 100 2.5-3.0 4.0=89, 1.8/7012=75...(8) HE3 LYS 37 - H ASP 73 far 0 97 0 - 7.1-11.9 HG3 MET 42 - H GLU 49 far 0 54 0 - 7.7-9.0 HB2 HIS 68 - H ASP 73 far 0 100 0 - 9.0-9.3 HB3 HIS 68 - H ASP 73 far 0 100 0 - 9.7-10.9 HB2 CYS 54 - H GLU 49 far 0 82 0 - 9.8-11.0 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 1 assignment used, quality = 0.99: * H PHE 74 + H ASP 73 OK 99 100 100 99 2.5-2.6 7020=89, 7023/7013=33...(10) 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 4.1-4.3 7037/7014=81...(6) H VAL 78 - H ASP 73 far 0 83 0 - 8.2-8.3 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 2 assignments used, quality = 1.00: * HA GLN 71 + H PHE 74 OK 100 100 100 100 3.2-3.3 2358=83, 8662/7027=58...(9) HA3 GLY 58 - H PHE 74 far 0 97 0 - 8.9-9.5 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 4.3-4.6 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 4.3-4.9 3.6/7014=90...(6) HA CYS 54 - H PHE 74 far 0 93 0 - 7.2-7.7 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 2.5-2.6 7014=100, 7013/7023=36...(10) 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 - 7.1-8.3 HA TYR 60 - H PHE 74 far 0 87 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 7022 from nnoeabs.peaks (3.14, 7.48, 116.03 ppm; 3.50 A increased from 3.11 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 74 + H PHE 74 OK 99 100 100 99 3.3-3.4 3.8=75, 1.8/7025=64...(10) * HB2 ASP 73 + H PHE 74 OK 96 100 100 96 3.3-3.8 1.8/7023=54, 2447=49...(8) Violated in 0 structures by 0.00 A. Peak 7023 from nnoeabs.peaks (2.89, 7.48, 116.03 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 73 + H PHE 74 OK 100 100 100 100 2.4-2.8 2452=86, 7013/7014=61...(9) HE3 LYS 37 - H PHE 74 far 0 97 0 - 6.5-10.9 HB2 CYS 54 - H PHE 74 far 0 89 0 - 9.1-10.5 HB2 HIS 68 - H PHE 74 far 0 100 0 - 9.5-10.3 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 4 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 - 6.5-7.1 HA ALA 61 - H PHE 74 far 0 92 0 - 8.4-9.2 HA THR 30 - H PHE 74 far 0 100 0 - 9.4-10.3 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 2.1-2.1 3.8=96, 2.4/7027=67...(9) Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (3.13, 7.48, 116.03 ppm; 3.50 A increased from 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + H PHE 74 OK 99 100 100 99 3.3-3.4 3.8=75, 1.8/7025=64...(10) HB2 ASP 73 + H PHE 74 OK 96 100 100 96 3.3-3.8 1.8/7023=54, 2447=49...(8) Violated in 0 structures by 0.00 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 3.0-3.6 2.4/7025=61, 4.5=56...(12) QD TYR 60 - H PHE 74 far 0 76 0 - 5.2-5.9 HZ PHE 74 - H PHE 74 far 0 100 0 - 6.8-7.2 Violated in 0 structures by 0.00 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 2.6-2.8 7037=100, 7040/3.8=40...(14) H VAL 78 - H PHE 74 far 0 83 0 - 6.2-6.6 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 3.9-4.1 7054=100, 7056/7037=96...(8) H GLY 32 - H PHE 74 far 0 98 0 - 9.4-10.7 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 1 assignment used, quality = 1.00: * HA GLN 71 + H GLU 75 OK 100 100 100 100 3.5-4.2 7017/7037=73...(7) Violated in 0 structures by 0.00 A. Peak 7034 from nnoeabs.peaks (3.94, 8.62, 119.55 ppm; 4.03 A increased from 3.79 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 72 + H GLU 75 OK 99 100 100 99 3.5-4.0 2404=83, 8772/7048=45...(8) HA CYS 54 - H GLU 75 far 0 93 0 - 8.0-8.6 HA LYS 37 - H GLU 75 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 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 4.1-4.3 7015=100, 7014/7037=94...(6) 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 2.6-2.8 7030=93, 3.8/7040=38...(14) H LEU 41 - H GLU 75 far 0 99 0 - 7.9-8.7 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 3 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 - 6.9-7.8 HA ALA 79 - H GLU 75 far 0 100 0 - 9.0-9.4 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 2.8-3.0 1.8/7040=88, 4.6=80...(8) 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 2.6-3.0 2480=66, 1.8/7039=62...(10) HB2 ASP 73 - H GLU 75 far 0 100 0 - 5.6-6.0 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 3 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 - 6.4-7.3 HA ALA 39 - H GLU 75 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7045 from nnoeabs.peaks (1.97, 8.62, 119.55 ppm; 3.70 A increased from 3.29 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H GLU 75 OK 100 100 100 100 2.6-3.6 1.8/7046=80, 4.0=79...(15) HG2 GLU 75 + H GLU 75 OK 99 99 100 100 2.4-3.6 1.8/7048=83, 8774=74...(12) HB3 LYS 80 - H GLU 75 far 0 63 0 - 8.8-9.5 Violated in 0 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 2.4-3.6 4.0=63, 3.0/7048=56...(14) HB ILE 38 - H GLU 75 far 0 99 0 - 5.5-6.4 HB2 LEU 41 - H GLU 75 far 0 100 0 - 6.6-7.2 QE MET 27 - H GLU 75 far 0 89 0 - 8.3-9.0 Violated in 3 structures by 0.02 A. Peak 7047 from nnoeabs.peaks (1.96, 8.62, 119.55 ppm; 3.70 A increased from 3.29 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 2.4-3.6 1.8/7048=83, 8774=75...(12) HB2 GLU 75 + H GLU 75 OK 99 99 100 100 2.6-3.6 1.8/7046=80, 4.0=79...(15) HB VAL 69 - H GLU 75 far 0 78 0 - 7.7-8.8 HB3 LYS 80 - H GLU 75 far 0 83 0 - 8.8-9.5 Violated in 0 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 1.8-2.7 2513=63, 1.8/8774=50...(12) HB3 ASN 34 - H GLU 75 far 0 87 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 7049 from nnoeabs.peaks (8.71, 8.62, 119.55 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + H GLU 75 OK 100 100 100 100 2.7-2.8 7056=100, 7061/7048=41...(10) 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; 4.37 A increased from 4.11 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 72 + H MET 76 OK 99 100 100 99 4.0-4.3 7034/7056=62...(9) HA LEU 17 + H LYS 21 OK 80 80 100 99 4.5-4.8 7350=68, 6154/6171=56...(13) HA ARG 16 - H LYS 21 far 0 79 0 - 7.3-7.6 HA CYS 54 - H LYS 21 far 0 73 0 - 7.9-8.3 HA CYS 54 - H MET 76 far 0 93 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 7053 from nnoeabs.peaks (4.12, 8.71, 120.32 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 73 + H MET 76 OK 100 100 100 100 3.7-3.9 2440=98, 7071/7075=48...(7) HA TYR 60 - H MET 76 far 0 87 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (7.48, 8.71, 120.32 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 74 + H MET 76 OK 100 100 100 100 3.9-4.1 7031=98, 7037/7056=96...(8) H LEU 41 - H MET 76 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (4.03, 8.71, 120.32 ppm; 4.35 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.97: * HA PHE 74 + H MET 76 OK 97 100 100 97 4.1-4.3 3.6/7056=69...(6) HA ALA 79 - H MET 76 far 0 100 0 - 7.5-7.7 HA ILE 33 - H MET 76 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (8.62, 8.71, 120.32 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H MET 76 OK 100 100 100 100 2.7-2.8 7049=97, 7048/7061=40...(9) H VAL 78 - H MET 76 far 0 83 0 - 4.1-4.3 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 74 77 100 96 4.0-4.6 3.6/6171=56, 332/6201=43...(8) HA LEU 35 - H LYS 21 far 0 48 0 - 7.2-8.1 HA ARG 36 - H LYS 21 far 0 65 0 - 7.9-8.7 HA ALA 39 - H LYS 21 far 0 55 0 - 8.4-8.9 HA LEU 35 - H MET 76 far 0 65 0 - 8.9-9.8 HA ALA 39 - H MET 76 far 0 73 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (1.97, 8.71, 120.32 ppm; 3.18 A): 3 out of 9 assignments used, quality = 0.96: HB2 LYS 21 + H LYS 21 OK 78 80 100 98 2.4-2.9 1.8/7067=55, 4.0=49...(14) HG2 GLU 75 + H MET 76 OK 66 99 75 89 1.9-4.9 1.8/7061=46, 2507/3.6=34...(11) HB2 LEU 20 + H LYS 21 OK 48 55 100 87 2.5-2.9 4.4=37, 1.8/6181=31...(12) ! HB2 GLU 75 - H MET 76 far 0 100 0 - 3.8-4.1 HB ILE 19 - H LYS 21 far 0 80 0 - 4.9-5.2 HG12 ILE 19 - H LYS 21 far 0 79 0 - 5.6-6.0 HB3 LYS 80 - H MET 76 far 0 63 0 - 6.6-7.4 HB2 GLU 14 - H LYS 21 far 0 65 0 - 9.3-10.4 HG2 GLU 13 - H LYS 21 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 7059 from nnoeabs.peaks (2.11, 8.71, 120.32 ppm; 4.16 A increased from 3.91 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLU 75 + H MET 76 OK 100 100 100 100 2.6-3.9 4.1=100 HB2 LEU 41 - H MET 76 far 0 100 0 - 7.1-7.8 HG2 ARG 16 - H LYS 21 far 0 53 0 - 7.1-7.7 HB ILE 38 - H MET 76 far 0 99 0 - 7.6-8.5 QE MET 27 - H LYS 21 far 0 69 0 - 7.7-8.1 HB ILE 38 - H LYS 21 far 0 82 0 - 7.8-8.6 QE MET 27 - H MET 76 far 0 89 0 - 9.0-9.8 HB3 MET 59 - H MET 76 far 0 63 0 - 9.3-10.0 HB2 MET 27 - H LYS 21 far 0 73 0 - 9.4-10.0 HB3 MET 82 - H MET 76 far 0 97 0 - 9.8-11.6 HB2 MET 82 - H MET 76 far 0 76 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 7060 from nnoeabs.peaks (1.96, 8.71, 120.32 ppm; 3.31 A): 3 out of 9 assignments used, quality = 0.93: * HG2 GLU 75 + H MET 76 OK 69 100 75 92 1.9-4.9 1.8/7061=50, 2507/3.6=38...(12) HB2 LYS 21 + H LYS 21 OK 68 69 100 99 2.4-2.9 1.8/7067=59, 4.0=55...(14) HB2 GLU 75 + H MET 76 OK 29 99 35 85 3.8-4.1 4.1=52, 3.0/7061=40...(8) HB ILE 19 - H LYS 21 far 0 69 0 - 4.9-5.2 HG12 ILE 19 - H LYS 21 far 0 67 0 - 5.6-6.0 HB3 LYS 80 - H MET 76 far 0 83 0 - 6.6-7.4 HB VAL 69 - H MET 76 far 0 78 0 - 9.0-10.3 HB2 GLU 14 - H LYS 21 far 0 48 0 - 9.3-10.4 HG2 GLU 13 - H LYS 21 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (2.57, 8.71, 120.32 ppm; 4.04 A increased from 3.59 A): 1 out of 3 assignments used, quality = 0.98: * HG3 GLU 75 + H MET 76 OK 98 100 100 98 2.0-4.0 7048/7056=65...(8) HG3 MET 27 - H LYS 21 far 0 42 0 - 8.9-10.9 HB3 ASN 34 - H MET 76 far 0 87 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7062 from nnoeabs.peaks (4.07, 8.71, 120.32 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 76 + H MET 76 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 24 - H LYS 21 far 0 76 0 - 4.8-5.6 HA LYS 80 - H MET 76 far 0 87 0 - 8.5-9.0 HA3 GLY 47 - H LYS 21 far 0 67 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 7063 from nnoeabs.peaks (1.72, 8.71, 120.32 ppm; 3.48 A increased from 3.28 A): 1 out of 4 assignments used, quality = 0.99: * HB2 MET 76 + H MET 76 OK 99 100 100 99 3.3-3.4 4.0=68, 7077/7075=56...(10) HB ILE 22 - H LYS 21 far 0 73 0 - 4.7-4.9 HB3 LEU 41 - H MET 76 far 0 68 0 - 7.2-7.9 HD3 LYS 80 - H MET 76 far 0 89 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 7064 from nnoeabs.peaks (1.63, 8.71, 120.32 ppm; 3.22 A): 3 out of 7 assignments used, quality = 1.00: * HB3 MET 76 + H MET 76 OK 99 100 100 99 2.1-2.1 1.8/7063=63, 4.0=54...(11) HD2 LYS 21 + H LYS 21 OK 82 84 100 98 2.5-3.7 3.6/7067=36, 3.0/477=34...(23) HD3 LYS 21 + H LYS 21 OK 82 84 100 98 2.6-3.5 3.6/7067=36, 3.0/477=34...(21) HG LEU 20 - H LYS 21 far 0 81 0 - 4.6-4.9 HG12 ILE 38 - H MET 76 far 0 98 0 - 6.4-7.1 HD3 LYS 37 - H MET 76 far 0 89 0 - 7.0-8.0 HG12 ILE 38 - H LYS 21 far 0 80 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (2.31, 8.71, 120.32 ppm; 4.25 A increased from 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 76 + H MET 76 OK 100 100 100 100 4.0-4.1 2548=100, 1.8/7066=89...(9) HG3 GLU 14 - H LYS 21 far 0 84 0 - 8.3-11.8 HG2 MET 42 - H MET 76 far 0 76 0 - 9.6-11.8 HG2 GLU 14 - H LYS 21 far 0 84 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 7066 from nnoeabs.peaks (2.53, 8.71, 120.32 ppm; 3.68 A increased from 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 76 + H MET 76 OK 100 100 100 100 3.4-3.6 2556=98, 3.0/7063=60...(12) HG3 MET 27 - H LYS 21 far 0 83 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 7067 from nnoeabs.peaks (1.79, 8.71, 120.32 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.80: HB3 LYS 21 + H LYS 21 OK 80 80 100 100 3.5-3.6 4.0=77, 1.8/443=62...(14) ! QE MET 76 - H MET 76 far 0 100 0 - 4.7-4.8 HG3 ARG 25 - H LYS 21 far 0 77 0 - 6.0-9.6 HG2 ARG 25 - H LYS 21 far 0 73 0 - 6.2-9.4 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 2.5-2.6 7075=100, 7077/7063=49...(12) H TYR 60 - H MET 76 far 0 89 0 - 8.3-9.0 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 = 0.96: H GLU 75 + H MET 76 OK 82 83 100 99 2.7-2.8 7049=83, 3.6/7055=39...(9) * H VAL 78 + H MET 76 OK 77 100 80 96 4.1-4.3 7084/7075=58, 7089=53...(9) 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; 4.52 A increased from 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 73 + H ALA 77 OK 100 100 100 100 4.4-4.5 8737=75, 7053/7075=69...(8) HA TYR 60 - H ALA 77 far 0 87 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (4.03, 8.00, 123.42 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 74 + H ALA 77 OK 99 100 100 99 3.2-3.4 2461=72, 2462/7083=69...(12) HA ALA 79 - H ALA 77 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 7073 from nnoeabs.peaks (8.62, 8.00, 123.42 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.82: H VAL 78 + H ALA 77 OK 82 83 100 99 2.7-2.8 7091=74, 3.6/7083=51...(14) ! H GLU 75 - H ALA 77 far 0 100 0 - 4.2-4.3 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 4.4-4.5 3.6/7075=85...(10) HA VAL 81 - H ALA 77 far 0 99 0 - 8.4-8.7 HA2 GLY 58 - H ALA 77 far 0 71 0 - 9.0-9.4 HA LEU 35 - H ALA 77 far 0 65 0 - 9.3-9.9 HA ALA 39 - H ALA 77 far 0 73 0 - 9.4-9.9 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 = 0.99: * H MET 76 + H ALA 77 OK 99 100 100 99 2.5-2.6 7068=89, 7063/7077=45...(12) 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 3.5-3.5 3.6=100 HA LYS 80 - H ALA 77 far 0 87 0 - 7.2-7.5 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 3 assignments used, quality = 0.95: * HB2 MET 76 + H ALA 77 OK 95 100 100 95 3.0-3.1 1.8/7078=63...(9) HD3 LYS 80 - H ALA 77 far 0 89 0 - 6.1-8.5 HB3 LEU 41 - H ALA 77 far 0 68 0 - 7.5-8.0 Violated in 2 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 3.0-3.1 1.8/7077=76, 4.4=42...(8) HG12 ILE 38 - H ALA 77 far 0 98 0 - 6.9-7.3 HD3 LYS 37 - H ALA 77 far 0 89 0 - 8.4-9.1 HG LEU 20 - H ALA 77 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 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 5.1-5.2 2555=100, 3.0/7077=100...(7) HG2 MET 42 - H ALA 77 far 0 76 0 - 8.6-10.8 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 2 assignments used, quality = 1.00: * HG3 MET 76 + H ALA 77 OK 100 100 100 100 4.9-5.0 3.0/7077=100...(8) HG2 MET 59 - H ALA 77 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 7081 from nnoeabs.peaks (1.79, 8.00, 123.42 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 76 + H ALA 77 OK 100 100 100 100 4.4-4.6 2537/7077=82...(9) Violated in 0 structures by 0.00 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 - 9.5-9.8 HA LEU 41 - H ALA 77 far 0 60 0 - 9.9-10.5 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 3 assignments used, quality = 0.99: * QB ALA 77 + H ALA 77 OK 99 100 100 99 2.2-2.2 2.9=90, 7093/7084=32...(15) HD2 LYS 84 - H ALA 77 far 0 100 0 - 9.8-17.7 HD3 LYS 84 - H ALA 77 far 0 100 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 7084 from nnoeabs.peaks (8.60, 8.00, 123.42 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.99: * 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 far 0 83 0 - 4.2-4.3 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 4.2-4.4 7103=100, 7105/7084=89...(12) HE ARG 63 - H ALA 77 far 0 85 0 - 9.1-13.6 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): 1 out of 2 assignments used, quality = 1.00: * HA PHE 74 + H VAL 78 OK 100 100 100 100 4.2-4.7 2462/7093=77...(9) HA ALA 79 - H VAL 78 far 0 100 0 - 5.3-5.4 Violated in 3 structures by 0.01 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 3.6-3.8 2489/7095=68...(12) HA VAL 81 - H VAL 78 far 0 99 0 - 7.1-7.3 HA ALA 39 - H VAL 78 far 0 73 0 - 7.1-7.7 HA LEU 35 - H VAL 78 far 0 65 0 - 8.7-9.2 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 4.1-4.3 7075/7084=80...(9) 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 4.2-4.5 3.6/7084=78...(6) HA LYS 80 - H VAL 78 far 0 87 0 - 6.8-7.0 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 = 1.00: * H ALA 77 + H VAL 78 OK 100 100 100 100 2.7-2.8 7084=100, 7083/7093=56...(14) H TYR 60 - H VAL 78 far 0 89 0 - 9.5-9.8 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 - 7.7-8.1 HB THR 55 - H VAL 78 far 0 98 0 - 9.7-9.9 HA SER 86 - H VAL 78 far 0 99 0 - 9.8-18.5 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 2.5-2.7 3.6=95, 7083/7084=61...(14) HD3 LYS 84 - H VAL 78 far 0 100 0 - 8.9-15.6 HD2 LYS 84 - H VAL 78 far 0 100 0 - 9.2-16.0 HB3 LYS 37 - H VAL 78 far 0 100 0 - 9.6-10.2 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 - 7.7-8.3 HD3 PRO 43 - H VAL 78 far 0 99 0 - 8.7-9.5 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 = 0.99: * HB VAL 78 + H VAL 78 OK 99 100 100 99 2.4-2.7 2593=79, 2.1/7097=64...(12) HG2 GLU 56 - H VAL 78 far 0 73 0 - 6.8-7.1 HG2 GLN 71 - H VAL 78 far 0 100 0 - 8.3-10.1 HG2 GLU 40 - H VAL 78 far 0 71 0 - 9.2-12.8 HG2 GLU 72 - H VAL 78 far 0 87 0 - 9.7-11.7 HB2 GLU 40 - H VAL 78 far 0 71 0 - 9.9-11.1 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...(10) QD1 LEU 41 + H VAL 78 OK 84 97 100 87 3.9-4.4 7984/7095=43...(9) QD1 ILE 33 - H VAL 78 far 0 100 0 - 8.1-8.6 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 = 1.00: * QG2 VAL 78 + H VAL 78 OK 100 100 100 100 1.9-2.3 2605=90, 2.1/7095=61...(14) HG2 LYS 37 - H VAL 78 far 0 100 0 - 9.4-11.0 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...(18) 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 3.9-4.3 7117=100, 7119/7105=96...(7) 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 4.5-4.9 2489/7107=88...(12) HA VAL 81 - H ALA 79 far 0 99 0 - 6.8-7.1 HA ALA 39 - H ALA 79 far 0 73 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (4.07, 7.29, 119.63 ppm; 3.56 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.96: * HA MET 76 + H ALA 79 OK 96 100 100 96 3.4-3.5 2618/7111=69, 2528=64...(6) HA LYS 80 - H ALA 79 far 0 87 0 - 5.2-5.3 Violated in 0 structures by 0.00 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 4.2-4.4 7085=93, 7084/7105=86...(12) 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 4.4-4.8 3.6/7105=87...(6) HA LEU 41 - H ALA 79 far 0 60 0 - 6.9-7.4 HA SER 86 - H ALA 79 far 0 99 0 - 7.7-17.0 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...(18) H GLU 75 - H ALA 79 far 0 83 0 - 6.4-6.7 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 - 7.6-8.6 HA VAL 50 - H ALA 79 far 0 99 0 - 9.4-9.8 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 4 assignments used, quality = 0.99: * HB VAL 78 + H ALA 79 OK 99 100 100 99 2.4-2.6 2598=73, 2.1/2604=49...(15) HG2 GLU 56 - H ALA 79 far 0 73 0 - 8.1-8.6 HG2 GLU 40 - H ALA 79 far 0 71 0 - 9.2-13.0 HG2 GLN 71 - H ALA 79 far 0 100 0 - 9.5-11.0 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 2 assignments used, quality = 1.00: * QG1 VAL 78 + H ALA 79 OK 100 100 100 100 3.2-3.6 2604=82, 2.1/7107=77...(18) QD1 LEU 41 + H ALA 79 OK 76 97 90 88 3.8-4.7 7984/7107=38...(12) 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 3.6-3.9 4.3=100 HG2 LYS 37 - H ALA 79 far 0 100 0 - 9.7-11.6 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 2.8-2.8 3.0=100 HA PHE 74 - H ALA 79 far 0 100 0 - 6.6-7.1 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 = 0.98: * QB ALA 79 + H ALA 79 OK 98 100 100 98 2.0-2.2 2.9=90, 2618/7102=35...(10) HG3 LYS 80 - H ALA 79 far 0 87 0 - 7.0-7.2 QB ALA 45 - H ALA 79 far 0 99 0 - 8.2-8.6 QB ALA 39 - H ALA 79 far 0 60 0 - 9.0-9.3 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 2.5-2.8 7119=100, 7121/7111=60...(7) 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 = 0.99: * H VAL 81 + H ALA 79 OK 99 100 100 99 3.9-4.4 7131/7119=86...(10) H ALA 57 - H ALA 79 far 0 83 0 - 8.4-8.7 H GLU 40 - H ALA 79 far 0 97 0 - 9.5-9.9 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): 1 out of 2 assignments used, quality = 0.87: HA LYS 80 + H LYS 80 OK 87 87 100 100 2.8-2.9 2.9=100 ! HA MET 76 - H LYS 80 far 0 100 0 - 4.1-4.6 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 3 assignments used, quality = 0.99: * HA ALA 77 + H LYS 80 OK 99 100 100 99 3.4-3.7 2576=66, 2646/7124=52...(9) HA SER 86 - H LYS 80 far 0 99 0 - 8.6-15.7 HA LEU 41 - H LYS 80 far 0 60 0 - 9.2-9.8 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 3.9-4.3 7105/7119=86...(7) H GLU 75 - H LYS 80 far 0 83 0 - 8.1-8.5 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 3.9-4.6 3.6/7119=88...(7) HD3 PRO 43 - H LYS 80 far 0 99 0 - 9.0-10.4 HA VAL 50 - H LYS 80 far 0 99 0 - 9.7-10.4 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 1 assignment used, quality = 0.99: * H ALA 79 + H LYS 80 OK 99 100 100 99 2.5-2.8 7112=95, 7111/7121=59...(7) 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 3.5-3.5 3.6=100 HA PHE 74 - H LYS 80 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (1.47, 7.69, 116.91 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.94: * QB ALA 79 + H LYS 80 OK 94 100 100 94 2.5-3.0 3.6=70, 7111/7119=48...(8) HG3 LYS 80 - H LYS 80 far 0 87 0 - 4.4-4.7 QB ALA 45 - H LYS 80 far 0 99 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 7122 from nnoeabs.peaks (4.09, 7.69, 116.91 ppm; 3.28 A): 1 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 far 0 87 0 - 4.1-4.6 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 4 assignments used, quality = 0.99: * HB2 LYS 80 + H LYS 80 OK 99 100 100 99 2.6-3.1 1.8/7124=70, 2635=60...(18) HG3 GLU 56 - H LYS 80 far 0 99 0 - 5.0-5.4 HG LEU 41 - H LYS 80 far 0 99 0 - 9.0-9.7 HG2 PRO 43 - H LYS 80 far 0 92 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (1.94, 7.69, 116.91 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.99: * HB3 LYS 80 + H LYS 80 OK 99 100 100 99 2.2-2.4 1.8/7123=68, 2647=58...(20) HB VAL 81 - H LYS 80 far 0 97 0 - 4.5-4.9 HB2 GLU 56 - H LYS 80 far 0 76 0 - 6.2-6.5 QE MET 82 - H LYS 80 far 0 81 0 - 7.1-7.6 HG2 GLU 75 - H LYS 80 far 0 83 0 - 7.3-9.7 HB2 GLU 75 - H LYS 80 far 0 63 0 - 7.7-8.9 HG3 PRO 43 - H LYS 80 far 0 97 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 7125 from nnoeabs.peaks (1.40, 7.69, 116.91 ppm; 4.41 A increased from 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + H LYS 80 OK 100 100 100 100 4.0-4.4 3.0/7124=85, 3.0/7123=84...(19) Violated in 0 structures by 0.00 A. Peak 7126 from nnoeabs.peaks (1.45, 7.69, 116.91 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 79 + H LYS 80 OK 81 87 100 93 2.5-3.0 3.6=70, 2.9/7119=47...(8) ! HG3 LYS 80 - H LYS 80 far 0 100 0 - 4.4-4.7 HG3 LYS 84 - H LYS 80 far 0 85 0 - 6.2-12.4 HG2 LYS 84 - H LYS 80 far 0 85 0 - 6.4-12.5 QB ALA 45 - H LYS 80 far 0 96 0 - 8.5-9.2 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 4.3-5.6 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 4.5-5.0 3.5/7124=89, 3.5/7123=89...(14) HB2 MET 76 + H LYS 80 OK 40 89 100 45 4.9-5.3 2642/7123=29, 2654/7124=20 HB2 MET 42 - H LYS 80 far 0 93 0 - 8.7-10.7 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 2.2-2.6 7138=87, 2657/7124=48...(14) H ALA 57 - H LYS 80 far 0 83 0 - 8.0-8.3 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 3.6-4.1 7158/7131=80...(7) H ALA 57 - H LYS 80 far 0 76 0 - 8.0-8.3 Violated in 2 structures by 0.00 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 3.9-4.4 7116/7131=86...(12) HA SER 86 - H VAL 81 far 0 99 0 - 8.8-15.0 HB THR 55 - H VAL 81 far 0 98 0 - 9.0-9.6 HA LEU 41 - H VAL 81 far 0 60 0 - 9.5-10.1 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 3.2-3.6 2590=100, 7154/7158=69...(12) HA VAL 50 - H VAL 81 far 0 99 0 - 8.1-8.6 HD3 PRO 43 - H VAL 81 far 0 99 0 - 8.4-9.9 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 2.2-2.6 7131=100, 7124/2657=53...(14) 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 3.4-3.6 3.6=100 HA MET 76 - H VAL 81 far 0 87 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 7140 from nnoeabs.peaks (2.05, 8.38, 118.75 ppm; 4.43 A increased from 3.93 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + H VAL 81 OK 100 100 100 100 3.9-4.3 2645=98, 1.8/2657=96...(10) HG3 GLU 56 + H VAL 81 OK 97 99 100 97 4.0-4.7 9011/7151=77...(11) HG LEU 41 - H VAL 81 far 0 99 0 - 9.7-10.4 Violated in 0 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 2.5-3.1 2657=71, 7124/7131=43...(14) HB VAL 81 + H VAL 81 OK 96 97 100 99 2.4-2.5 2731=78, 2.1/7151=62...(14) HB2 GLU 56 - H VAL 81 far 0 76 0 - 5.5-6.0 QE MET 82 - H VAL 81 far 0 81 0 - 6.1-6.4 HG2 GLU 75 - H VAL 81 far 0 83 0 - 9.2-11.1 HB2 GLU 75 - H VAL 81 far 0 63 0 - 9.4-10.3 HG3 PRO 43 - H VAL 81 far 0 97 0 - 9.7-11.3 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 3.0-3.9 3.0/2657=90, 3.0/2645=75...(12) QB ALA 48 - H VAL 81 far 0 89 0 - 9.5-10.1 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 3.9-5.0 3.0/2657=88, 1.8/7142=76...(9) QB ALA 79 + H VAL 81 OK 86 87 100 99 4.4-4.8 7126/7131=86...(8) HG3 LYS 84 - H VAL 81 poor 17 85 20 - 4.4-11.4 HG2 LYS 84 - H VAL 81 far 8 85 10 - 5.2-11.2 QB ALA 45 - H VAL 81 far 0 96 0 - 7.3-7.6 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 4.0-5.6 3.5/2657=98, 3.5/2645=90...(8) HB2 MET 76 - H VAL 81 far 0 89 0 - 6.9-7.2 HB2 MET 42 - H VAL 81 far 0 93 0 - 7.3-9.7 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 - 8.0-8.2 HA ALA 57 - H VAL 81 far 0 71 0 - 8.8-9.4 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 2.4-2.5 2731=73, 2.1/7151=58...(13) HB3 LYS 80 + H VAL 81 OK 91 97 100 94 2.5-3.1 2657=62, 7124/7131=37...(14) HB2 GLU 56 - H VAL 81 far 0 96 0 - 5.5-6.0 QE MET 42 - H VAL 81 far 0 73 0 - 5.6-6.1 QE MET 82 - H VAL 81 far 0 97 0 - 6.1-6.4 HG3 PRO 43 - H VAL 81 far 0 78 0 - 9.7-11.3 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 2 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...(16) QG2 VAL 81 + H VAL 81 OK 78 78 100 100 2.2-2.5 2743=78, 2.1/2731=64...(19) Violated in 0 structures by 0.00 A. Peak 7151 from nnoeabs.peaks (0.94, 8.38, 118.75 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 81 + H VAL 81 OK 100 100 100 100 2.2-2.5 2743=88, 2.1/2731=57...(19) QG1 VAL 81 - H VAL 81 far 0 78 0 - 3.8-3.8 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 2.2-2.6 7158=100, 7160/2731=40...(9) H ALA 57 - H VAL 81 far 0 76 0 - 7.8-8.2 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 = 1.00: * HA VAL 78 + H MET 82 OK 100 100 100 100 3.2-3.9 2590/7158=74...(11) HD3 PRO 43 - H MET 82 far 0 99 0 - 6.3-8.2 HA VAL 50 - H MET 82 far 0 99 0 - 7.8-8.7 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 3.5-4.0 2615=100, 3.6/7132=65...(9) HA PHE 74 - H MET 82 far 0 100 0 - 9.7-10.1 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 3.6-4.1 7132=100, 7131/7158=99...(7) 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 2.2-2.6 7152=57, 2731/7160=26...(9) H ALA 57 - H MET 82 far 0 83 0 - 9.8-10.2 Violated in 2 structures by 0.00 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 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 7160 from nnoeabs.peaks (1.93, 8.34, 114.84 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.99: * HB VAL 81 + H MET 82 OK 99 100 100 99 2.4-3.0 2736=79, 2731/7158=62...(11) QE MET 82 - H MET 82 far 0 97 0 - 4.1-4.4 HB3 LYS 80 - H MET 82 far 0 97 0 - 4.8-5.5 QE MET 42 - H MET 82 far 0 73 0 - 4.9-5.5 HG3 PRO 43 - H MET 82 far 0 78 0 - 7.4-9.1 HB2 GLU 56 - H MET 82 far 0 96 0 - 7.6-8.0 HB2 PRO 43 - H MET 82 far 0 76 0 - 9.9-11.0 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 3.2-3.7 4.1=77, 2.1/7160=76...(16) QG2 VAL 81 + H MET 82 OK 78 78 100 100 3.8-4.0 4.1=77, 2.1/7168=76...(9) 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 3.8-4.0 7151/7158=71...(10) QG1 VAL 81 + H MET 82 OK 78 78 100 100 3.2-3.7 2.1/7160=71, 4.1=68...(16) 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; 3.80 A increased from 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 82 + H MET 82 OK 100 100 100 100 2.4-3.6 4.0=85, 2.9/7166=64...(9) HB2 LEU 41 - H MET 82 far 0 78 0 - 6.9-7.4 HG2 PRO 43 - H MET 82 far 0 65 0 - 8.0-9.8 HB3 PRO 43 - H MET 82 far 0 93 0 - 9.7-11.0 HB3 GLU 75 - H MET 82 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7165 from nnoeabs.peaks (2.12, 8.34, 114.84 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.96: * HB3 MET 82 + H MET 82 OK 96 100 100 96 2.2-3.6 4.0=60, 2.9/7166=52...(9) HB2 GLN 83 - H MET 82 far 0 73 0 - 4.1-5.9 HB3 GLN 83 - H MET 82 far 0 76 0 - 4.2-6.4 HB2 LEU 41 - H MET 82 far 0 97 0 - 6.9-7.4 HB3 GLU 75 - H MET 82 far 0 97 0 - 9.8-11.1 Violated in 4 structures by 0.05 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 2.4-3.6 2775=69, 1.8/7167=58...(14) HB2 GLU 49 - H MET 82 far 0 100 0 - 5.1-6.1 HB VAL 53 - H MET 82 far 0 92 0 - 6.8-7.5 Violated in 2 structures by 0.01 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 3.0-3.9 1.8/7166=87, 2783=83...(12) HB3 ASP 85 - H MET 82 far 0 100 0 - 5.0-12.3 Violated in 0 structures by 0.00 A. Peak 7168 from nnoeabs.peaks (1.92, 8.34, 114.84 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.96: HB VAL 81 + H MET 82 OK 96 97 100 99 2.4-3.0 2736=77, 2731/7158=61...(11) ! QE MET 82 - H MET 82 far 0 100 0 - 4.1-4.4 HB3 LYS 80 - H MET 82 far 0 81 0 - 4.8-5.5 QE MET 42 - H MET 82 far 0 93 0 - 4.9-5.5 HB2 GLU 56 - H MET 82 far 0 100 0 - 7.6-8.0 HB2 PRO 43 - H MET 82 far 0 95 0 - 9.9-11.0 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 2.3-2.8 7171=100, 7173/7164=38...(13) H LEU 41 - H MET 82 far 0 76 0 - 8.8-9.3 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 2.3-2.8 7169=90, 7164/7173=35...(13) 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; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 0.94: * HB2 MET 82 + H GLN 83 OK 94 100 100 94 3.5-3.9 4.7=58, 7164/7171=55...(8) HG2 PRO 43 - H GLN 83 far 0 65 0 - 7.9-10.5 HB2 LEU 41 - H GLN 83 far 0 78 0 - 8.3-9.7 HB3 PRO 43 - H GLN 83 far 0 93 0 - 9.7-12.0 Violated in 1 structures by 0.00 A. Peak 7174 from nnoeabs.peaks (2.12, 7.50, 119.07 ppm; 3.31 A increased from 3.11 A): 3 out of 4 assignments used, quality = 0.94: HB2 GLN 83 + H GLN 83 OK 66 73 95 95 2.1-3.9 4.0=55, 1.8/2817=33...(13) * HB3 MET 82 + H GLN 83 OK 66 100 80 83 2.8-4.3 7165/7171=46, 4.7=36...(8) HB3 GLN 83 + H GLN 83 OK 43 76 60 95 2.3-4.1 4.0=55, 1.8/2808=33...(13) HB2 LEU 41 - H GLN 83 far 0 97 0 - 8.3-9.7 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 4.3-5.3 7166/7171=96...(7) HB2 GLU 49 - H GLN 83 far 0 100 0 - 7.0-8.1 HB VAL 53 - H GLN 83 far 0 92 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7177 from nnoeabs.peaks (1.92, 7.50, 119.07 ppm; 4.91 A increased from 4.62 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 82 + H GLN 83 OK 100 100 100 100 4.5-5.0 2764/7173=83...(7) HB VAL 81 + H GLN 83 OK 97 97 100 99 4.6-5.0 7168/7171=85...(7) HB3 LYS 80 - H GLN 83 poor 18 81 25 88 5.3-6.0 3.0/8927=73, 4.7/8885=46...(4) QE MET 42 - H GLN 83 far 0 93 0 - 7.1-7.5 HB2 GLU 56 - H GLN 83 far 0 100 0 - 9.1-9.7 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 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (2.15, 7.50, 119.07 ppm; 3.45 A increased from 2.91 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 83 + H GLN 83 OK 97 100 100 97 2.1-3.9 4.0=62, 1.8/2817=36...(13) HB3 GLN 83 + H GLN 83 OK 87 100 90 97 2.3-4.1 4.0=62, 1.8/2808=36...(13) HB3 MET 82 + H GLN 83 OK 48 73 80 82 2.8-4.3 4.7=41, 4.0/7171=41...(7) Violated in 0 structures by 0.00 A. Peak 7180 from nnoeabs.peaks (2.15, 7.50, 119.07 ppm; 3.45 A increased from 2.91 A): 3 out of 3 assignments used, quality = 1.00: HB2 GLN 83 + H GLN 83 OK 97 100 100 97 2.1-3.9 4.0=62, 1.8/2817=36...(13) * HB3 GLN 83 + H GLN 83 OK 87 100 90 97 2.3-4.1 4.0=62, 1.8/2808=36...(13) HB3 MET 82 + H GLN 83 OK 50 76 80 83 2.8-4.3 4.7=41, 4.0/7171=41...(7) Violated in 0 structures by 0.00 A. Peak 7181 from nnoeabs.peaks (2.38, 7.50, 119.07 ppm; 4.00 A increased from 3.55 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + H GLN 83 OK 98 100 100 98 2.8-4.2 2826=53, 1.8/2826=38...(14) * HG2 GLN 83 + H GLN 83 OK 94 100 95 98 2.5-4.8 5.0=50, 1.8/2835=42...(14) Violated in 0 structures by 0.00 A. Peak 7182 from nnoeabs.peaks (2.38, 7.50, 119.07 ppm; 4.00 A increased from 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + H GLN 83 OK 98 100 100 98 2.8-4.2 2835=53, 1.8/2826=38...(14) HG2 GLN 83 + H GLN 83 OK 94 100 95 98 2.5-4.8 5.0=50, 1.8/2835=42...(14) Violated in 0 structures by 0.00 A. Peak 7185 from nnoeabs.peaks (8.20, 7.50, 119.07 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 84 + H GLN 83 OK 100 100 100 100 2.6-4.1 7203=100, 7204/3.0=77...(10) H VAL 53 - H GLN 83 far 0 63 0 - 9.1-9.8 Violated in 2 structures by 0.00 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 2.1-3.5 3.5=100 HG3 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 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 2.1-3.6 3.5=100 HG2 GLN 83 + HE21 GLN 83 OK 100 100 100 100 2.1-3.5 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 2 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 - 8.8-9.8 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 3.4-4.1 3.5=100 HG3 GLN 83 + HE22 GLN 83 OK 100 100 100 100 3.4-4.1 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: * HG3 GLN 83 + HE22 GLN 83 OK 100 100 100 100 3.4-4.1 3.5=100 HG2 GLN 83 + HE22 GLN 83 OK 100 100 100 100 3.4-4.1 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 1 assignment used, quality = 1.00: * H GLN 83 + H LYS 84 OK 100 100 100 100 2.6-4.1 7185=99, 3.0/7204=76...(10) Violated in 2 structures by 0.01 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 2.1-3.4 2807=96, 3.0/7203=36...(7) HA LEU 41 - H LYS 84 far 0 87 0 - 8.4-13.8 Violated in 2 structures by 0.02 A. Peak 7205 from nnoeabs.peaks (2.15, 8.20, 122.12 ppm; 4.49 A increased from 4.23 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 83 + H LYS 84 OK 100 100 100 100 3.4-4.7 4.1=100 HB3 GLN 83 + H LYS 84 OK 100 100 100 100 3.2-4.5 4.1=100 HB3 MET 82 + H LYS 84 OK 22 73 60 50 2.8-6.8 4.7/7203=50 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (2.15, 8.20, 122.12 ppm; 4.49 A increased from 4.23 A): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 83 + H LYS 84 OK 100 100 100 100 3.2-4.5 4.1=100 HB2 GLN 83 + H LYS 84 OK 100 100 100 100 3.4-4.7 4.1=100 HB3 MET 82 + H LYS 84 OK 23 76 60 50 2.8-6.8 4.7/7203=50 Violated in 0 structures by 0.00 A. Peak 7207 from nnoeabs.peaks (2.38, 8.20, 122.12 ppm; 5.48 A increased from 5.16 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 83 + H LYS 84 OK 99 100 100 99 3.7-5.9 4.2/7204=87, 5.0/7203=65...(6) * HG2 GLN 83 + H LYS 84 OK 99 100 100 99 4.2-5.7 4.2/7204=87, 5.0/7203=65...(6) Violated in 0 structures by 0.00 A. Peak 7208 from nnoeabs.peaks (2.38, 8.20, 122.12 ppm; 5.48 A increased from 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 83 + H LYS 84 OK 99 100 100 99 3.7-5.9 4.2/7204=87, 5.0/7203=65...(6) HG2 GLN 83 + H LYS 84 OK 99 100 100 99 4.2-5.7 4.2/7204=87, 5.0/7203=65...(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 2.3-2.9 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 = 0.95: * HB2 LYS 84 + H LYS 84 OK 95 100 100 95 2.2-3.7 4.0=72, 1.8/2866=39...(8) HB3 GLU 49 - H LYS 84 far 0 99 0 - 8.0-11.2 QE MET 76 - H LYS 84 far 0 95 0 - 9.0-10.8 Violated in 3 structures by 0.00 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 2.4-4.1 4.0=100 Violated in 1 structures by 0.00 A. Peak 7214 from nnoeabs.peaks (1.43, 8.20, 122.12 ppm; 4.62 A increased from 3.89 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 84 + H LYS 84 OK 100 100 100 100 1.9-4.7 4.9=83, 2.9/7212=82...(14) * HG2 LYS 84 + H LYS 84 OK 100 100 100 100 1.9-4.7 4.9=83, 2.9/7212=82...(14) HG3 LYS 80 - H LYS 84 far 0 85 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 7215 from nnoeabs.peaks (1.43, 8.20, 122.12 ppm; 4.62 A increased from 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 84 + H LYS 84 OK 100 100 100 100 1.9-4.7 4.9=83, 2.9/7212=82...(14) HG2 LYS 84 + H LYS 84 OK 100 100 100 100 1.9-4.7 4.9=83, 2.9/7212=82...(14) HG3 LYS 80 - H LYS 84 far 0 85 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 7220 from nnoeabs.peaks (8.45, 8.20, 122.12 ppm; 4.69 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 85 + H LYS 84 OK 100 100 100 100 2.6-4.5 4.6=100 Violated in 0 structures by 0.00 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; 4.58 A increased from 4.31 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 84 + H ASP 85 OK 100 100 100 100 2.6-4.5 4.6=97, 3.0/7223=88...(9) H VAL 53 + H GLU 56 OK 29 34 100 85 4.6-4.9 3.0/1772=43, 6692/4.6=25...(10) H GLY 52 - H GLU 56 far 0 65 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 7223 from nnoeabs.peaks (4.35, 8.45, 121.76 ppm; 3.15 A increased from 2.97 A): 1 out of 2 assignments used, quality = 0.96: * HA LYS 84 + H ASP 85 OK 96 100 100 96 2.2-3.0 2854=77, 3.0/7225=36...(9) HB2 SER 24 - H GLU 56 far 0 65 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7224 from nnoeabs.peaks (1.77, 8.45, 121.76 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + H ASP 85 OK 100 100 100 100 3.7-4.5 4.6=93, 1.8/7225=88...(9) QE MET 76 - H ASP 85 far 0 95 0 - 8.3-13.1 QE MET 76 - H GLU 56 far 0 57 0 - 8.3-8.7 HB3 GLU 49 - H ASP 85 far 0 99 0 - 8.9-14.8 HB2 LYS 84 - H GLU 56 far 0 65 0 - 9.5-17.0 Violated in 2 structures by 0.00 A. Peak 7225 from nnoeabs.peaks (1.87, 8.45, 121.76 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LYS 84 + H ASP 85 OK 99 100 100 99 2.2-4.1 3.0/7223=76, 4.6=68...(9) HB2 MET 59 - H GLU 56 far 0 34 0 - 7.0-7.1 Violated in 1 structures by 0.00 A. Peak 7226 from nnoeabs.peaks (1.43, 8.45, 121.76 ppm; 5.34 A increased from 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=90, 4.0/7223=88...(8) * HG2 LYS 84 + H ASP 85 OK 100 100 100 100 2.7-5.7 2.9/7225=90, 4.0/7223=88...(8) HG3 LYS 80 - H ASP 85 far 4 85 5 - 4.2-13.6 HG3 LYS 80 - H GLU 56 far 0 49 0 - 7.1-8.9 HG3 LYS 84 - H GLU 56 far 0 65 0 - 9.4-18.0 HG3 LYS 26 - H GLU 56 far 0 37 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 7227 from nnoeabs.peaks (1.43, 8.45, 121.76 ppm; 5.34 A increased from 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=90, 4.0/7223=88...(8) HG2 LYS 84 + H ASP 85 OK 100 100 100 100 2.7-5.7 2.9/7225=90, 4.0/7223=88...(8) HG3 LYS 80 - H ASP 85 far 4 85 5 - 4.2-13.6 HG3 LYS 80 - H GLU 56 far 0 49 0 - 7.1-8.9 HG3 LYS 84 - H GLU 56 far 0 65 0 - 9.4-18.0 HG3 LYS 26 - H GLU 56 far 0 37 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (1.66, 8.45, 121.76 ppm; 6.15 A): 3 out of 8 assignments used, quality = 0.99: HD3 LYS 84 + H ASP 85 OK 90 100 90 100 2.5-7.0 3.7/7225=92, 3.7/7224=88...(6) * HD2 LYS 84 + H ASP 85 OK 85 100 85 100 2.0-7.0 3.7/7225=92, 3.7/7224=88...(6) QB ALA 77 + H GLU 56 OK 64 64 100 100 3.5-3.6 8312/3.0=98, 8811/3.9=95...(12) HB2 LYS 51 - H GLU 56 far 0 34 0 - 7.4-7.9 HD2 LYS 84 - H GLU 56 far 0 65 0 - 8.1-18.6 HD3 LYS 84 - H GLU 56 far 0 65 0 - 8.4-18.6 HD2 LYS 26 - H GLU 56 far 0 64 0 - 9.2-14.3 QB ALA 77 - H ASP 85 far 0 100 0 - 9.4-13.8 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 8 assignments used, quality = 0.99: * HD3 LYS 84 + H ASP 85 OK 90 100 90 100 2.5-7.0 3.7/7225=92, 3.7/7224=88...(6) HD2 LYS 84 + H ASP 85 OK 85 100 85 100 2.0-7.0 3.7/7225=92, 3.7/7224=88...(6) QB ALA 77 + H GLU 56 OK 64 64 100 100 3.5-3.6 8312/3.0=98, 8811/3.9=95...(12) HB2 LYS 51 - H GLU 56 far 0 35 0 - 7.4-7.9 HD2 LYS 84 - H GLU 56 far 0 65 0 - 8.1-18.6 HD3 LYS 84 - H GLU 56 far 0 65 0 - 8.4-18.6 HD2 LYS 26 - H GLU 56 far 0 64 0 - 9.2-14.3 QB ALA 77 - H ASP 85 far 0 100 0 - 9.4-13.8 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 1 assignment used, quality = 1.00: * HA ASP 85 + H ASP 85 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7233 from nnoeabs.peaks (2.61, 8.45, 121.76 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.77: * HB2 ASP 85 + H ASP 85 OK 77 100 100 77 2.1-3.5 4.0=66, 4.4/7237=30 HG3 MET 59 - H GLU 56 far 0 56 0 - 4.5-4.6 HB2 ASP 85 - H GLU 56 far 0 65 0 - 9.6-20.8 Violated in 1 structures by 0.00 A. Peak 7234 from nnoeabs.peaks (2.72, 8.45, 121.76 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 85 + H ASP 85 OK 100 100 100 100 2.4-4.0 4.0=100 HE2 LYS 51 - H GLU 56 far 0 58 0 - 7.1-11.2 HG3 MET 82 - H ASP 85 far 0 100 0 - 7.4-12.8 HE3 LYS 51 - H GLU 56 far 0 59 0 - 7.8-10.9 HB3 ASP 85 - H GLU 56 far 0 65 0 - 8.9-20.4 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, 4.4/7233=55 H GLU 49 - H ASP 85 far 0 60 0 - 9.3-16.0 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 = 0.91: * H ASP 85 + H SER 86 OK 91 100 100 91 1.9-4.1 7235=83, 7233/4.4=49 H ASP 85 - H GLU 49 far 0 38 0 - 9.3-16.0 Violated in 1 structures by 0.00 A. Peak 7238 from nnoeabs.peaks (4.66, 7.86, 120.95 ppm; 3.67 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 85 + H SER 86 OK 100 100 100 100 2.1-3.6 3.6=100 HA SER 46 - H GLU 49 far 0 37 0 - 4.5-4.8 HA ASP 85 - H GLU 49 far 0 38 0 - 7.4-17.6 HA HIS 3 - H GLU 49 far 0 29 0 - 8.1-21.8 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 1.9-4.5 4.4=100 HB3 ASP 85 - H GLU 49 far 0 38 0 - 5.8-18.6 HG3 MET 82 - H SER 86 far 0 100 0 - 6.0-15.2 HE3 LYS 51 - H GLU 49 far 0 34 0 - 6.3-10.0 HE2 LYS 51 - H GLU 49 far 0 33 0 - 6.3-10.1 HG3 MET 82 - H GLU 49 far 0 37 0 - 7.8-9.3 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 3 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 0 76 0 - 6.3-19.5 HA SER 86 - H GLU 49 far 0 38 0 - 7.2-19.5 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 2.2-4.0 4.0=90 HB3 SER 86 + H SER 86 OK 90 100 100 90 2.3-4.0 4.0=90 HA3 GLY 52 - H GLU 49 far 0 32 0 - 6.3-6.6 HA3 GLY 52 - H SER 86 far 0 93 0 - 8.0-18.1 HB3 SER 86 - H GLU 49 far 0 38 0 - 8.3-20.7 HB2 SER 86 - H GLU 49 far 0 38 0 - 8.8-21.3 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: * HB3 SER 86 + H SER 86 OK 90 100 100 90 2.3-4.0 4.0=90 HB2 SER 86 + H SER 86 OK 90 100 100 90 2.2-4.0 4.0=90 HA3 GLY 52 - H GLU 49 far 0 31 0 - 6.3-6.6 HA3 GLY 52 - H SER 86 far 0 92 0 - 8.0-18.1 HB3 SER 86 - H GLU 49 far 0 38 0 - 8.3-20.7 HB2 SER 86 - H GLU 49 far 0 38 0 - 8.8-21.3 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 2.0-2.7 7270=72, 81/3.0=44...(8) HG LEU 17 - H ASN 12 far 0 90 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 7255 from nnoeabs.peaks (2.00, 6.80, 110.69 ppm; 6.18 A increased from 5.49 A): 3 out of 4 assignments used, quality = 0.85: HB3 GLU 14 + HD21 ASN 12 OK 53 99 95 56 2.1-8.5 7256/1.7=43, ~7256=12 HB2 GLU 13 + HD21 ASN 12 OK 49 81 75 81 5.4-8.2 7252/4.4=63, 7256/1.7=19...(4) HB2 GLU 14 + HD21 ASN 12 OK 37 98 70 54 2.7-8.3 ~7256=36, 7256/1.7=15...(4) HG12 ILE 19 - HD21 ASN 12 far 0 87 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 7256 from nnoeabs.peaks (2.00, 7.61, 110.69 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.82: HB3 GLU 14 + HD22 ASN 12 OK 67 100 85 79 3.1-9.5 7275/7257=54...(4) HB2 GLU 13 + HD22 ASN 12 OK 30 68 55 80 5.1-8.5 7252/4.4=58, 7255/1.7=32...(4) HB2 GLU 14 + HD22 ASN 12 OK 23 93 45 54 4.1-8.5 ~7255=28, 7255/1.7=24...(4) HG12 ILE 19 - HD22 ASN 12 far 0 76 0 - 8.3-12.9 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 2 assignments used, quality = 0.95: QB ALA 15 + HD22 ASN 12 OK 95 97 100 98 2.2-6.0 81/4.4=88, 7270/5.7=76 HG LEU 17 - HD22 ASN 12 far 0 100 0 - 8.4-13.2 Violated in 0 structures by 0.00 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 3.7-4.3 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 2 assignments used, quality = 0.87: HB2 ARG 16 + H ALA 15 OK 87 93 100 94 4.6-4.9 4.1/6079=78, 4.3/6101=71 HG2 GLU 40 - H ALA 15 far 0 99 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (1.99, 8.73, 118.02 ppm; 5.90 A increased from 4.97 A): 6 out of 8 assignments used, quality = 1.00: HG12 ILE 19 + H ARG 16 OK 100 100 100 100 4.7-5.7 2490/3.0=90, ~7394=76...(14) HB2 GLU 14 + H ARG 16 OK 100 100 100 100 5.3-6.3 3.0/6085=89, 4.7/6079=85...(6) HB2 GLU 13 + H ARG 16 OK 96 99 100 97 5.8-6.0 3.0/6083=86, 112/6066=68...(4) HB3 GLU 14 + H ARG 16 OK 85 85 100 100 5.1-6.1 7275/6088=91...(6) HB ILE 19 + H ARG 16 OK 84 99 85 100 6.3-6.6 334/3.0=94, ~2490=65...(13) HG2 GLU 13 + H ARG 16 OK 78 85 100 91 5.3-6.2 4.1/6083=74, 126/6066=36...(6) HB2 LEU 20 - H ARG 16 far 0 98 0 - 7.6-8.1 HB2 LYS 21 - H ARG 16 far 0 99 0 - 9.5-10.3 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 = 0.91: HB3 PRO 11 + H ARG 16 OK 91 97 100 93 2.9-3.3 8565/3.6=71...(5) QE MET 42 - H ARG 16 far 0 99 0 - 7.3-7.9 Violated in 0 structures by 0.00 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 far 0 65 0 - 5.5-11.9 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): 1 out of 7 assignments used, quality = 1.00: HB2 ARG 16 + HE ARG 16 OK 100 100 100 100 2.9-4.6 4.8=100 HG2 GLU 40 - HE ARG 16 poor 11 81 30 44 4.3-9.9 7954/7922=39, 244/2.9=5, ~244=2 HB VAL 50 - HE ARG 16 far 10 100 10 - 5.1-9.8 HB2 PRO 11 - HE ARG 16 poor 7 76 30 29 5.7-8.8 ~7288=17, 7249/7.5=13 HB2 GLU 40 - HE ARG 16 lone 4 81 30 17 4.9-9.4 7937/7922=11, ~244=3, 244/2.9=3 HG2 GLU 49 - HE ARG 16 far 0 68 0 - 6.3-12.1 HB VAL 78 - HE ARG 16 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 7310 from nnoeabs.peaks (2.14, 7.23, 80.31 ppm; 5.81 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 16 + HE ARG 16 OK 100 100 100 100 2.6-3.9 3.9=100 HB3 LEU 17 - HE ARG 16 poor 18 60 30 - 5.1-8.2 HB2 LEU 41 - HE ARG 16 far 0 65 0 - 6.6-9.0 HB3 MET 82 - HE ARG 16 far 0 90 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 7311 from nnoeabs.peaks (1.72, 7.23, 80.31 ppm; 5.91 A increased from 5.56 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 42 + HE ARG 16 OK 100 100 100 100 3.5-5.7 8036/2.9=88, 1.8/7991=80...(8) HB3 LEU 41 - HE ARG 16 far 0 73 0 - 7.7-10.4 HB ILE 22 - HE ARG 16 far 0 96 0 - 9.4-13.9 Violated in 0 structures by 0.00 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 2.3-4.3 7922=96, 2.1/7918=55...(11) HB3 ARG 16 + HE ARG 16 OK 86 100 100 87 2.3-4.7 4.8=80, 6091/7.5=21 QB ALA 45 + HE ARG 16 OK 52 93 65 86 2.6-6.3 8064/2.9=52...(6) Violated in 0 structures by 0.00 A. Peak 7317 from nnoeabs.peaks (1.99, 8.05, 120.16 ppm; 5.04 A increased from 4.48 A): 6 out of 8 assignments used, quality = 1.00: HG12 ILE 19 + H LEU 17 OK 95 99 100 96 4.4-5.5 2490/3.6=70, 7357/4.5=60...(8) HB2 LEU 20 + H LEU 17 OK 89 99 90 100 5.5-5.9 260/3.0=89, 7318/6112=57...(13) HB2 GLU 14 + H LEU 17 OK 68 100 70 97 5.2-5.7 3.0/6100=88, 4.7/6101=64...(6) HG2 GLU 13 + H LEU 17 OK 65 78 100 83 4.4-5.3 4.1/6099=45...(6) HB3 GLU 14 + H LEU 17 OK 53 90 60 98 5.3-5.7 3.0/6100=88, 4.7/6101=64...(6) HB ILE 19 + H LEU 17 OK 36 98 40 92 5.6-5.7 334/3.6=72, 335/6139=35...(7) HB2 GLU 13 - H LEU 17 far 0 97 0 - 6.0-6.3 HB2 LYS 21 - H LEU 17 far 0 98 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (1.99, 8.07, 119.38 ppm; 4.39 A): 1 out of 12 assignments used, quality = 0.94: HG12 ILE 19 + H ASP 18 OK 94 98 100 96 3.8-4.3 351/6141=66, 7356/313=53...(12) HB3 GLU 14 - H ASP 18 far 14 92 15 - 4.9-6.3 HB2 GLU 14 - H ASP 18 far 10 100 10 - 4.9-6.0 HB2 LEU 20 - H ASP 18 far 0 100 0 - 5.1-5.4 HB ILE 19 - H ASP 18 far 0 97 0 - 5.2-5.4 HB2 LYS 21 - H ASP 18 far 0 97 0 - 5.4-6.2 HB ILE 19 - H VAL 50 far 0 73 0 - 5.5-6.1 HG2 GLU 13 - H ASP 18 far 0 76 0 - 6.4-7.0 HG12 ILE 19 - H VAL 50 far 0 74 0 - 7.5-8.0 HB3 HIS 4 - H VAL 50 far 0 66 0 - 8.1-27.5 HB2 GLU 13 - H ASP 18 far 0 96 0 - 8.3-8.5 HB2 LEU 20 - H VAL 50 far 0 77 0 - 8.4-9.0 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 3.7-4.4 7486/3.0=80, 7478=78...(16) QD1 LEU 17 + H ILE 19 OK 76 83 95 96 4.7-5.2 6183/6176=49...(10) QD2 LEU 20 - H ILE 19 far 0 99 0 - 6.2-6.4 QG2 ILE 38 - H ILE 19 far 0 98 0 - 8.8-9.2 HG2 LYS 51 - H ILE 19 far 0 99 0 - 9.3-11.4 HG3 LYS 51 - H ILE 19 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (1.62, 8.07, 119.38 ppm; 5.05 A): 3 out of 5 assignments used, quality = 1.00: HD3 LYS 21 + H ASP 18 OK 98 100 100 98 4.0-4.8 7362/3.0=43, ~7450=37...(11) HD2 LYS 21 + H ASP 18 OK 83 100 85 98 3.7-6.0 7452/3.0=43, ~7450=37...(14) HB2 LYS 51 + H VAL 50 OK 64 71 100 91 4.8-5.4 6650/4.6=64...(6) HG LEU 20 - H VAL 50 far 0 78 0 - 6.0-6.3 HG LEU 20 - H ASP 18 far 0 100 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 7370 from nnoeabs.peaks (1.50, 7.77, 119.15 ppm; 5.51 A increased from 5.19 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 15 + H ILE 19 OK 99 99 100 100 5.4-5.5 2.1/6137=83...(6) HG LEU 17 + H ILE 19 OK 97 98 100 99 5.0-5.5 7363/3.6=70...(7) Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (1.63, 7.77, 119.15 ppm; 5.66 A increased from 5.03 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 20 + H ILE 19 OK 99 99 100 100 5.2-5.7 6168/6151=95...(8) HD3 LYS 21 + H ILE 19 OK 89 100 100 89 4.7-5.7 6.1/6176=50, 7452/3.6=45...(5) HD2 LYS 21 + H ILE 19 OK 87 100 100 87 4.8-6.2 6.1/6176=50, 7452/3.6=45...(6) Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.00, 8.69, 120.47 ppm; 5.07 A increased from 4.77 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 50 + H LYS 21 OK 100 100 100 100 4.6-5.0 7444/4.7=70, 7441/4.7=70...(12) QG2 ILE 19 + H LYS 21 OK 99 100 100 99 4.8-5.3 4.1/6178=76, 4.0/6176=61...(7) QD1 LEU 29 + H LYS 21 OK 26 100 40 64 5.5-6.0 8984/7456=47...(3) HG13 ILE 22 - H LYS 21 far 0 96 0 - 6.0-6.4 HG13 ILE 38 - H MET 76 far 0 82 0 - 7.3-8.0 QG2 VAL 69 - H MET 76 far 0 59 0 - 8.6-9.3 HG13 ILE 38 - H LYS 21 far 0 99 0 - 9.2-10.2 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 3 assignments used, quality = 1.00: QD1 LEU 35 + H LYS 21 OK 100 100 100 100 3.3-4.1 7798/3.0=78...(19) QD1 ILE 38 + H MET 76 OK 43 48 100 89 4.1-4.8 8779/3.6=41...(9) QD1 ILE 38 - H LYS 21 far 0 65 0 - 9.3-10.1 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 2.0-3.3 2.8/6251=48, 2.8/6250=43...(8) Violated in 2 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 = 0.93: HG SER 24 + H ARG 25 OK 93 100 100 93 2.8-4.5 7512/6259=81, 2.8/626=38...(5) Violated in 4 structures by 0.01 A. Peak 7516 from nnoeabs.peaks (4.19, 8.16, 113.76 ppm; 4.81 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 25 + H SER 24 OK 99 99 100 100 4.6-4.7 2.9/6259=94, 3.6/6274=63...(7) HB THR 55 - H SER 24 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 7517 from nnoeabs.peaks (2.03, 8.16, 113.76 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.99: HB3 ARG 25 + H SER 24 OK 99 99 100 100 3.8-4.7 6265/6259=95...(9) HB3 LYS 26 - H SER 24 far 0 78 0 - 6.9-7.8 HB3 MET 27 - H SER 24 far 0 100 0 - 7.1-7.6 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 2 assignments used, quality = 0.99: HB2 ARG 25 + H SER 24 OK 99 99 100 100 5.2-5.6 4.0/6259=96, 1.8/7517=96...(8) QE MET 42 - H SER 24 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (1.80, 8.16, 113.76 ppm; 5.39 A increased from 5.07 A): 3 out of 3 assignments used, quality = 0.99: HB3 LYS 21 + H SER 24 OK 90 99 100 91 4.9-5.5 3.0/439=49, 4.6/6241=48...(8) HG3 ARG 25 + H SER 24 OK 79 100 80 100 3.1-6.1 4.8/6259=78, 2.9/7517=75...(10) HG2 ARG 25 + H SER 24 OK 75 100 75 100 3.0-6.3 4.8/6259=78, 2.9/7517=75...(10) Violated in 0 structures by 0.00 A. Peak 7522 from nnoeabs.peaks (1.01, 8.16, 113.76 ppm; 4.95 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 29 + H SER 24 OK 94 95 100 100 4.4-5.1 7624/6251=67...(13) QD2 LEU 29 + H SER 24 OK 53 63 90 93 5.2-5.7 7625/4.1=44...(8) QG2 ILE 19 - H SER 24 far 0 95 0 - 5.6-6.1 QG1 VAL 50 - H SER 24 far 0 87 0 - 5.7-6.5 HG13 ILE 22 - H SER 24 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (0.76, 8.16, 113.76 ppm; 6.43 A increased from 5.71 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + H SER 24 OK 99 99 100 100 5.9-6.1 3.0/7525=91, 6230/4.6=80...(8) QD2 LEU 20 + H SER 24 OK 98 100 100 98 5.7-6.2 380/6239=94...(6) QD1 LEU 17 + H SER 24 OK 44 63 95 74 6.8-7.4 7328/7524=43...(5) HG2 LYS 51 - H SER 24 far 0 100 0 - 7.5-9.7 HG3 LYS 51 - H SER 24 far 0 100 0 - 7.9-10.5 QG2 ILE 38 - H SER 24 far 0 100 0 - 8.6-9.4 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 1 assignment used, quality = 1.00: QD1 LEU 35 + H SER 24 OK 100 100 100 100 5.0-5.5 7802/7512=84, 7807=81...(14) 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 4.4-4.7 7508/3.6=77...(13) QB ALA 57 - H SER 24 far 0 78 0 - 7.5-8.1 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 4.0-4.1 6295/6270=80...(8) Violated in 0 structures by 0.00 A. Peak 7533 from nnoeabs.peaks (1.68, 7.16, 122.44 ppm; 5.20 A): 2 out of 4 assignments used, quality = 0.87: HB2 LYS 26 + H ARG 25 OK 82 96 90 96 4.4-6.1 4.0/6270=77, 4.3/7530=58...(5) HD2 LYS 26 + H ARG 25 OK 24 98 30 80 3.7-7.5 6.0/6270=50, 3.0/7534=34...(5) HD3 LYS 26 - H ARG 25 poor 20 97 25 80 3.3-7.0 6.0/6270=50, 3.0/7534=34...(5) HG12 ILE 22 - H ARG 25 far 14 90 15 - 5.6-6.2 Violated in 2 structures by 0.01 A. Peak 7534 from nnoeabs.peaks (1.41, 7.16, 122.44 ppm; 5.37 A): 2 out of 3 assignments used, quality = 0.99: HG3 LYS 26 + H ARG 25 OK 92 100 95 96 3.5-6.1 4.7/6270=71, 2.9/7533=48...(12) HG2 LYS 26 + H ARG 25 OK 87 100 90 97 3.4-6.3 4.7/6270=71, 2.9/7533=48...(11) HG LEU 35 - H ARG 25 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7535 from nnoeabs.peaks (1.01, 7.16, 122.44 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 29 + H ARG 25 OK 96 97 100 100 4.6-5.6 7623/4.3=71, 7624/4.3=68...(12) HG13 ILE 22 - H ARG 25 poor 20 100 20 98 5.9-6.4 537/540=74, 3.2/7536=66...(9) QG2 ILE 19 - H ARG 25 far 0 97 0 - 6.9-7.5 QG1 VAL 50 - H ARG 25 far 0 90 0 - 7.4-8.2 Violated in 2 structures by 0.02 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 4.1-4.4 3.2/540=78, 7508/6258=74...(10) QB ALA 57 - H ARG 25 far 0 71 0 - 8.6-9.2 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 3.6-4.5 8979/6275=80...(5) HG2 MET 27 + H LYS 26 OK 81 97 100 83 4.7-5.8 4.9/6295=73, 4.1/7551=32 Violated in 0 structures by 0.00 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 4.7-4.9 2.9/6295=100...(3) HB2 SER 24 + H LYS 26 OK 63 63 100 100 4.9-5.2 3.0/6275=97, 4.3/6270=86 Violated in 0 structures by 0.00 A. Peak 7554 from nnoeabs.peaks (4.20, 7.62, 119.04 ppm; 4.50 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 25 + H MET 27 OK 81 83 100 98 4.3-4.4 7531=82, 3.6/6295=74...(4) Violated in 0 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (4.08, 7.62, 119.04 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.86: HB3 SER 24 + H MET 27 OK 86 87 100 99 5.0-5.4 4.3/7530=80...(5) Violated in 0 structures by 0.00 A. Peak 7574 from nnoeabs.peaks (1.02, 7.62, 119.04 ppm; 5.42 A increased from 4.34 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 29 + H MET 27 OK 87 87 100 100 5.0-5.2 7578/6306=88, 7610=87...(7) QD1 LEU 29 + H MET 27 OK 74 76 100 98 4.9-5.8 2.1/7610=81, 7611=58...(5) QG1 VAL 50 - H MET 27 far 0 63 0 - 9.3-10.0 QG2 ILE 19 - H MET 27 far 0 76 0 - 9.6-10.0 HG13 ILE 22 - H MET 27 far 0 96 0 - 9.8-10.5 Violated in 0 structures by 0.00 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 = 0.94: QG2 VAL 69 + H ASN 28 OK 94 97 100 97 3.0-3.6 7581/6319=60...(11) QD1 LEU 29 - H ASN 28 far 0 96 0 - 6.0-6.3 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 4.3-4.8 7608=67, 4.4/6325=53...(12) Violated in 2 structures by 0.00 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 3.7-4.4 2.1/7593=98, 7594/1.7=85...(16) QE MET 82 - HE21 GLN 83 poor 15 50 30 - 4.1-9.2 HB VAL 81 - HE21 GLN 83 far 4 36 10 - 5.3-10.8 HB2 PRO 43 - HE21 GLN 83 far 0 59 0 - 6.0-16.6 QE MET 42 - HE21 GLN 83 far 0 59 0 - 8.0-12.5 HB2 GLU 56 - HE21 GLN 83 far 0 52 0 - 9.3-14.0 HB ILE 33 - HD21 ASN 28 far 0 99 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 7592 from nnoeabs.peaks (0.80, 6.83, 112.50 ppm; 5.37 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 67 + HD21 ASN 28 OK 100 100 100 100 5.1-5.3 2.1/7593=100...(16) Violated in 0 structures by 0.00 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 3.2-3.7 7596/1.7=76, 9034=71...(13) Violated in 1 structures by 0.00 A. Peak 7594 from nnoeabs.peaks (1.91, 7.26, 112.50 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.98: HB VAL 67 + HD22 ASN 28 OK 98 98 100 100 2.5-2.9 2.1/7596=97, 2.1/7595=90...(14) Violated in 0 structures by 0.00 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 3.8-4.3 2.1/7596=85, 9035=66...(14) Violated in 2 structures by 0.01 A. Peak 7596 from nnoeabs.peaks (0.59, 7.26, 112.50 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 67 + HD22 ASN 28 OK 100 100 100 100 1.9-2.1 9033=74, 7593/1.7=71...(12) Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (5.08, 6.83, 112.50 ppm; 5.52 A increased from 5.20 A): 1 out of 1 assignment used, quality = 0.99: HA HIS 68 + HD21 ASN 28 OK 99 99 100 100 2.7-5.3 7600/1.7=94, 8598/3.5=87...(11) Violated in 0 structures by 0.00 A. Peak 7600 from nnoeabs.peaks (5.08, 7.26, 112.50 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.97: HA HIS 68 + HD22 ASN 28 OK 97 97 100 100 2.7-4.3 8598/3.5=72...(12) Violated in 0 structures by 0.00 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 4.4-4.8 7597/6321=91...(5) Violated in 0 structures by 0.00 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 2.3-2.8 7702=73, 7747/6362=48...(15) Violated in 0 structures by 0.00 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 89 93 100 95 3.3-4.1 9000/6354=60...(6) HB ILE 33 + H THR 30 OK 67 68 100 98 3.2-4.0 3.2/7646=69, 7693=38...(12) HB VAL 67 - H THR 30 far 0 63 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7669 from nnoeabs.peaks (2.90, 8.18, 116.29 ppm; 4.45 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.94: HB2 HIS 68 + H THR 30 OK 94 95 100 99 3.9-4.2 8590=87, 7667/915=55...(10) HB3 HIS 68 - H THR 30 far 0 93 0 - 5.1-5.9 HB3 ASP 73 - H THR 30 far 0 97 0 - 6.8-7.4 Violated in 0 structures by 0.00 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 3.4-4.3 8633=97, 9001/6354=78...(11) H LEU 35 - H THR 30 far 0 99 0 - 8.0-8.6 Violated in 0 structures by 0.00 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 - 6.9-10.4 HD2 ARG 66 - HE ARG 63 far 0 100 0 - 8.7-13.1 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 31 97 35 92 3.3-6.7 ~8489=40, ~8488=38...(9) 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; 4.09 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.66: HA ARG 31 + H ILE 33 OK 66 97 100 68 3.7-4.1 3.6/6390=51...(3) HB THR 30 - H ILE 33 far 0 90 0 - 4.8-5.7 Violated in 2 structures by 0.00 A. Peak 7733 from nnoeabs.peaks (1.29, 7.26, 121.91 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 30 + H ILE 33 OK 97 97 100 100 1.9-2.8 7670=83, 7735/6394=57...(8) QG2 THR 70 - H ILE 33 far 0 60 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 7753 from nnoeabs.peaks (8.17, 9.21, 126.92 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + H ASN 34 OK 100 100 100 100 2.8-4.4 1.7/7756=95, 8666=92...(11) H THR 30 - H ASN 34 far 0 98 0 - 7.2-7.7 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 2.7-4.2 8665=76, 1.7/8666=58...(7) Violated in 2 structures by 0.00 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 3.0-3.4 7837=99, 7859/3.5=91...(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 2 assignments used, quality = 0.97: H LYS 37 + HD22 ASN 34 OK 97 97 100 100 1.8-1.8 7837/1.7=63, 7859/3.5=60...(8) HE ARG 16 - HD22 ASN 34 far 0 63 0 - 9.4-13.2 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 2.2-3.1 9041=86, 7721/6402=85...(8) HG3 GLU 72 - H ASN 34 far 0 76 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 7766 from nnoeabs.peaks (1.66, 9.21, 126.92 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.95: HB3 LYS 37 + H ASN 34 OK 95 100 100 96 4.6-4.9 8689/7753=64...(6) HB2 LYS 37 - H ASN 34 far 10 99 10 - 5.4-6.4 QB ALA 77 - H ASN 34 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7769 from nnoeabs.peaks (1.64, 7.73, 111.77 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.92: HB3 LYS 37 + HD21 ASN 34 OK 76 76 100 100 3.7-4.6 3.0/7775=39, 7771/1.7=37...(18) HB2 LYS 37 + HD21 ASN 34 OK 68 68 100 99 3.0-3.3 3.0/7775=39, 7771/1.7=36...(17) HG12 ILE 38 - HD21 ASN 34 far 0 78 0 - 8.0-8.3 HD2 LYS 21 - HD21 ASN 34 far 0 93 0 - 9.5-11.1 HD3 LYS 21 - HD21 ASN 34 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 7770 from nnoeabs.peaks (1.93, 7.00, 111.77 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.74: HB3 ARG 36 + HD22 ASN 34 OK 74 100 100 74 2.6-2.9 6464/7762=70, 8319/7848=12 HB ILE 33 - HD22 ASN 34 far 0 63 0 - 8.6-8.8 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 = 1.00: HB3 LYS 37 + HD22 ASN 34 OK 96 97 100 100 2.1-3.0 3.0/7773=46, 3.0/7774=39...(17) HB2 LYS 37 + HD22 ASN 34 OK 93 93 100 99 1.9-2.3 3.0/7773=46, 3.0/7774=39...(17) HD2 LYS 21 - HD22 ASN 34 far 0 68 0 - 9.3-10.7 HD3 LYS 21 - HD22 ASN 34 far 0 68 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 7773 from nnoeabs.peaks (1.35, 7.00, 111.77 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 37 + HD22 ASN 34 OK 99 99 100 100 4.1-4.5 1.8/7774=70, 7775/1.7=63...(12) HB3 LEU 20 - HD22 ASN 34 far 0 90 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 7774 from nnoeabs.peaks (1.29, 7.00, 111.77 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.93: HG2 LYS 37 + HD22 ASN 34 OK 93 93 100 100 4.0-4.6 1.8/7773=89, ~7775=59...(13) QG2 VAL 78 - HD22 ASN 34 far 0 96 0 - 8.3-8.6 QG2 THR 30 - HD22 ASN 34 far 0 97 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 7775 from nnoeabs.peaks (1.36, 7.73, 111.77 ppm; 5.53 A increased from 5.21 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 37 + HD21 ASN 34 OK 100 100 100 100 5.2-5.6 7773/1.7=95, ~7774=70...(13) Violated in 2 structures by 0.00 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 2.2-2.3 7694=51, 7781/6436=49...(11) QD1 LEU 20 - H LEU 35 far 0 83 0 - 6.3-6.6 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 4.8-5.2 2.1/7777=98, ~7716=60...(6) HB3 ARG 36 + H LEU 35 OK 61 63 100 97 4.9-5.4 3.9/6442=89, 4.6/6459=59 HB2 GLN 71 - H LEU 35 far 0 90 0 - 7.4-8.1 QE MET 42 - H LEU 35 far 0 96 0 - 9.8-10.1 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 3.0-3.7 2.1/7813=88, 7815/3.0=74...(18) QD2 LEU 41 - H ARG 36 far 0 90 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 7813 from nnoeabs.peaks (0.73, 8.25, 121.61 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 17 + H ARG 36 OK 100 100 100 100 3.0-3.4 7347=70, 7816/3.0=62...(20) QD1 LEU 20 - H ARG 36 far 0 92 0 - 5.7-6.0 QD2 LEU 20 - H ARG 36 far 0 60 0 - 6.0-6.6 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 3.4-3.6 6428/6442=72...(3) Violated in 0 structures by 0.00 A. Peak 7829 from nnoeabs.peaks (0.75, 7.19, 118.08 ppm; 5.21 A increased from 4.91 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 38 + H LYS 37 OK 89 96 95 98 5.7-5.8 4.0/6478=84, 4.3/6505=57...(6) QD1 LEU 17 + H LYS 37 OK 89 89 100 100 4.8-5.4 7347/6461=73, 7344=70...(14) QD2 LEU 20 - H LYS 37 far 0 97 0 - 6.4-7.0 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 4.3-4.8 6499/6478=96...(14) QD1 LEU 35 + H LYS 37 OK 59 85 70 100 6.3-6.6 5.0/6461=82, 3.8/7810=73...(6) 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 = 0.82: H ALA 39 + H LYS 37 OK 61 63 100 96 4.0-4.5 4.6/6478=56, 6505=42...(11) HE22 GLN 71 + H LYS 37 OK 53 78 70 97 4.1-5.6 1.7/7850=56, 8689/4.0=47...(9) 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 3.0-3.4 1.7/7762=91, 3.5/7859=76...(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 3.9-5.2 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 4.7-4.9 6520/3.0=92, 6519/3.6=77...(8) 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 3.0-4.6 1.8/7859=93, 7759=92...(10) Violated in 0 structures by 0.00 A. Peak 7859 from nnoeabs.peaks (2.99, 7.19, 118.08 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASN 34 + H LYS 37 OK 97 97 100 100 3.1-4.7 1.8/7759=75, 7758=74...(9) Violated in 0 structures by 0.00 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 3.3-4.6 8667=89, 8705/6499=64...(10) Violated in 2 structures by 0.00 A. Peak 7875 from nnoeabs.peaks (1.44, 6.76, 115.48 ppm; 4.60 A increased from 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=87, 7923=80...(8) HG LEU 35 - H ILE 38 far 0 68 0 - 5.9-6.1 QB ALA 79 - H ILE 38 far 0 73 0 - 9.4-9.8 QB ALA 45 - H ILE 38 far 0 87 0 - 9.7-10.3 HB3 ARG 16 - H ILE 38 far 0 98 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7876 from nnoeabs.peaks (0.88, 6.76, 115.48 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 41 + H ILE 38 OK 90 90 100 100 3.9-4.6 7879/3.0=85...(17) QD2 LEU 41 - H ILE 38 far 10 97 10 - 5.0-6.5 QD1 ILE 33 - H ILE 38 far 0 65 0 - 6.2-6.9 QG1 VAL 78 - H ILE 38 far 0 65 0 - 6.4-6.8 Violated in 1 structures by 0.00 A. Peak 7877 from nnoeabs.peaks (1.92, 6.76, 115.48 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 36 + H ILE 38 OK 97 100 100 97 4.8-5.2 6464/6478=89...(3) QE MET 42 - H ILE 38 far 0 95 0 - 7.3-7.8 HB ILE 33 - H ILE 38 far 0 83 0 - 8.5-8.7 Violated in 2 structures by 0.00 A. Peak 7908 from nnoeabs.peaks (0.06, 6.76, 115.48 ppm; 4.94 A increased from 4.65 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + H ILE 38 OK 100 100 100 100 4.5-4.7 1070/6481=86, 7806=85...(10) Violated in 0 structures by 0.00 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 4.1-4.4 7989=99, 6551/6537=92...(7) HD22 ASN 34 - H GLU 40 far 0 99 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 7957 from nnoeabs.peaks (1.65, 8.39, 120.19 ppm; 5.58 A): 2 out of 7 assignments used, quality = 0.98: HB3 LYS 37 + H GLU 40 OK 89 90 100 99 5.4-5.8 3.0/6520=91, 4.1/6501=65 HB2 LYS 37 + H GLU 40 OK 84 85 100 99 5.6-5.8 3.0/6520=91, 4.1/6501=65 HG12 ILE 38 - H GLU 40 far 0 60 0 - 6.7-7.2 HG LEU 20 - H GLU 40 far 0 65 0 - 8.2-8.4 QB ALA 77 - H GLU 40 far 0 85 0 - 9.1-9.5 HD3 LYS 21 - H GLU 40 far 0 81 0 - 9.1-11.6 HD2 LYS 21 - H GLU 40 far 0 81 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7958 from nnoeabs.peaks (1.54, 8.39, 120.19 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.95: HG2 ARG 36 + H GLU 40 OK 95 100 100 95 4.7-5.3 3.9/6519=68...(6) HG3 ARG 36 - H GLU 40 far 5 100 5 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 7960 from nnoeabs.peaks (0.73, 8.39, 120.19 ppm; 5.39 A increased from 5.07 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 17 + H GLU 40 OK 99 100 100 99 5.2-5.9 8967/3.6=93...(5) QD1 LEU 20 + H GLU 40 OK 94 95 100 99 5.0-5.2 7443/3.6=87...(4) Violated in 0 structures by 0.00 A. Peak 7963 from nnoeabs.peaks (0.78, 7.48, 117.62 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.95: QG2 ILE 38 + H LEU 41 OK 95 96 100 100 4.2-4.6 3.2/6534=82, 7890/4.8=66...(11) QD2 LEU 20 - H LEU 41 far 0 95 0 - 6.1-6.4 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 = 1.00: QG2 VAL 78 + H LEU 41 OK 99 99 100 100 3.7-4.0 8844=91, 7969/6544=74...(16) HG2 LYS 37 + H LEU 41 OK 69 97 80 88 4.9-7.2 4.0/6533=53...(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 5 assignments used, quality = 0.99: QB ALA 39 + H LEU 41 OK 99 99 100 100 4.2-4.4 3.6/6537=83, 2.9/6535=70...(11) QB ALA 45 - H LEU 41 far 0 90 0 - 6.6-6.9 QB ALA 79 - H LEU 41 far 0 78 0 - 7.4-7.7 HB3 ARG 16 - H LEU 41 far 0 99 0 - 8.0-9.1 HG2 LYS 84 - H LEU 41 far 0 92 0 - 9.9-18.6 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 3.1-4.7 4.9/6551=72...(8) HE3 LYS 37 - H LEU 41 far 9 95 10 - 4.7-7.7 Violated in 0 structures by 0.00 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 4.1-4.4 7926=90, 6537/6551=90...(7) H VAL 81 - H MET 42 far 0 95 0 - 8.8-10.0 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 1 assignment 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...(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 2 assignments used, quality = 0.99: HA ALA 39 + H MET 42 OK 99 100 100 99 3.6-4.2 7919=53, 7934/3.8=50...(13) HA GLU 75 - H MET 42 far 0 71 0 - 7.0-8.3 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 4.4-4.7 2.1/8000=83...(8) QB ALA 45 + H MET 42 OK 91 92 100 99 4.6-5.0 8037/3.8=69, 8078/3.0=60...(9) HB3 ARG 16 - H MET 42 far 0 99 0 - 6.9-7.8 QB ALA 79 - H MET 42 far 0 81 0 - 7.4-8.1 HG2 LYS 84 - H MET 42 far 0 90 0 - 8.0-17.4 HG3 LYS 84 - H MET 42 far 0 90 0 - 8.5-16.7 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 3.8-4.9 8848/6562=88...(13) HG2 LYS 37 - H MET 42 far 0 92 0 - 7.3-9.7 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 3.4-4.1 1.8/8012=75, 4.8=66...(11) HA VAL 78 - H MET 42 far 0 99 0 - 6.1-7.1 HA VAL 50 - H MET 42 far 0 100 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 8012 from nnoeabs.peaks (3.49, 7.00, 114.95 ppm; 4.30 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 43 + H MET 42 OK 99 100 100 99 3.2-4.2 8046=86, 1.8/8011=79...(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 3 assignments used, quality = 0.99: QB ALA 45 + H GLY 44 OK 99 100 100 99 3.8-4.4 2.9/6574=97...(3) HB3 ARG 16 - H GLY 44 far 0 93 0 - 6.8-7.8 QB ALA 39 - H GLY 44 far 0 63 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 8057 from nnoeabs.peaks (1.92, 7.40, 121.96 ppm; 4.76 A increased from 4.23 A): 2 out of 5 assignments used, quality = 1.00: QE MET 82 + H ALA 45 OK 100 100 100 100 4.1-4.6 8925=89, 8914/2.9=85...(12) HB2 PRO 43 + H ALA 45 OK 23 97 25 96 4.9-6.9 4.1/6574=68, 2.3/8049=62...(6) HG3 PRO 11 - H ALA 45 lone 2 65 85 3 3.9-5.7 2.3/6578=1 QE MET 42 - H ALA 45 far 0 96 0 - 5.6-5.9 HB VAL 81 - H ALA 45 far 0 96 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8058 from nnoeabs.peaks (2.29, 7.40, 121.96 ppm; 5.91 A increased from 5.25 A): 3 out of 3 assignments used, quality = 1.00: HG2 MET 42 + H ALA 45 OK 100 100 100 100 4.5-6.4 ~8065=66, ~8071=64...(13) HB3 MET 42 + H ALA 45 OK 96 96 100 100 3.7-6.0 8041/2.9=79, ~8071=79...(13) HG3 GLU 49 + H ALA 45 OK 80 89 90 100 4.9-7.3 ~8070=64, ~8125=61...(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 2 assignments used, quality = 0.80: HA PRO 43 + H ALA 45 OK 80 81 100 99 3.4-4.9 3.6/6574=88, 8049=75...(4) HA SER 86 - H ALA 45 far 0 81 0 - 9.5-20.9 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 3.2-5.0 8037/2.9=96, ~8041=76...(11) HB3 LEU 41 - H ALA 45 far 0 87 0 - 9.2-10.1 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 = 0.94: H GLU 49 + H SER 46 OK 94 95 100 100 2.9-3.5 8135=95, 3.7/8086=70...(8) H SER 86 - H SER 46 far 0 90 0 - 8.3-18.3 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 2.1-2.8 8139=92, 1.8/8086=81...(8) HG2 PRO 11 - H SER 46 poor 20 99 20 - 4.8-6.5 HB2 LYS 84 - H SER 46 far 0 89 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 8085 from nnoeabs.peaks (2.27, 9.32, 117.00 ppm; 5.45 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 49 + H SER 46 OK 100 100 100 100 1.9-4.1 3.0/8086=88, 3.0/8084=86...(8) HB3 MET 42 + H SER 46 OK 25 99 30 84 4.9-7.2 8041/3.6=74, 7992/4.6=33 HG2 MET 42 - H SER 46 far 4 83 5 - 5.3-7.3 HB2 PRO 11 - H SER 46 far 0 83 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 8086 from nnoeabs.peaks (2.49, 9.32, 117.00 ppm; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLU 49 + H SER 46 OK 97 97 100 100 3.6-4.1 8138=84, 1.8/8084=73...(8) HG2 MET 82 - H SER 46 far 0 99 0 - 5.7-8.1 HB VAL 53 - H SER 46 far 0 76 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 8087 from nnoeabs.peaks (1.38, 9.16, 108.16 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 48 + H GLY 47 OK 93 100 100 94 4.4-4.5 2.9/6600=87...(3) 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 = 0.99: HB3 GLU 49 + H GLY 47 OK 93 97 100 95 5.2-5.8 8084/4.6=76, 3.7/6608=58...(4) HG2 PRO 11 + H GLY 47 OK 92 99 100 93 3.5-4.8 2.3/7245=84, 8089/3.0=32...(4) 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 2.5-3.4 8083=57, 3.0/8109=51...(5) Violated in 0 structures by 0.00 A. Peak 8109 from nnoeabs.peaks (4.66, 8.30, 123.12 ppm; 4.45 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.94: HA SER 46 + H ALA 48 OK 94 100 100 94 4.3-4.4 3.0/8108=71...(4) HA HIS 3 - H ALA 48 far 0 89 0 - 6.7-20.3 HA ASP 85 - H ALA 48 far 0 100 0 - 8.7-19.9 Violated in 0 structures by 0.00 A. Peak 8117 from nnoeabs.peaks (0.96, 7.83, 121.27 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.98: QG1 VAL 69 + H ASP 73 OK 95 96 100 99 3.9-4.4 8728/4.0=57...(9) QG1 VAL 81 + H GLU 49 OK 59 100 60 98 4.5-4.9 8889/2.9=65, 7686/3.7=51...(9) QG1 VAL 81 - H SER 86 far 0 37 0 - 5.2-12.0 QG2 VAL 69 - H ASP 73 far 0 82 0 - 6.5-6.8 QG2 VAL 81 - H SER 86 far 0 28 0 - 6.5-12.7 QG2 VAL 81 - H GLU 49 far 0 87 0 - 6.5-7.0 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 3.8-4.2 8070/3.7=74, 8079=67...(10) QB ALA 79 - H SER 86 far 6 37 15 - 5.1-13.6 HG3 LYS 80 - H SER 86 far 0 24 0 - 6.4-15.3 HB3 ARG 16 - H GLU 49 far 0 85 0 - 6.9-8.2 QB ALA 45 - H SER 86 far 0 35 0 - 7.1-14.9 QB ALA 79 - H ASP 73 far 0 96 0 - 8.8-9.1 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 3 assignments used, quality = 0.99: QG2 VAL 50 + H GLU 49 OK 99 100 100 99 3.7-4.1 6634/6619=83...(6) QG1 VAL 53 - H GLU 49 far 0 76 0 - 7.3-7.6 QG1 VAL 53 - H ASP 73 far 0 69 0 - 8.1-8.4 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; 4.96 A increased from 4.67 A): 1 out of 9 assignments used, quality = 0.98: H GLY 52 + H GLU 49 OK 98 99 100 99 4.9-5.1 6662/2.9=86...(6) H LYS 84 - H SER 86 poor 14 36 40 - 3.8-7.7 H VAL 53 - H GLU 49 far 0 81 0 - 5.9-6.1 HE22 GLN 71 - H ASP 73 far 0 88 0 - 6.7-8.6 H THR 30 - H ASP 73 far 0 93 0 - 7.3-7.9 H LYS 84 - H GLU 49 far 0 99 0 - 9.0-12.8 H GLY 52 - H SER 86 far 0 36 0 - 9.1-19.4 H LEU 20 - H GLU 49 far 0 78 0 - 9.5-10.2 H VAL 53 - H SER 86 far 0 25 0 - 9.9-17.8 Violated in 2 structures by 0.01 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 2.9-3.5 8082=81, 8086/3.7=64...(8) H SER 46 - H SER 86 far 0 38 0 - 8.3-18.3 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 4.0-4.8 3.6/8147=85...(5) Violated in 0 structures by 0.00 A. Peak 8146 from nnoeabs.peaks (1.65, 8.05, 119.29 ppm; 4.87 A): 3 out of 8 assignments used, quality = 0.99: HB2 LYS 51 + H VAL 50 OK 94 97 100 97 4.8-5.4 6650/6644=80...(7) HD3 LYS 21 + H ASP 18 OK 59 61 100 96 4.0-4.8 7452/3.0=36, ~7450=34...(11) HD2 LYS 21 + H ASP 18 OK 50 61 85 96 3.7-6.0 7452/3.0=36, ~7450=34...(14) HG LEU 20 - H VAL 50 far 0 73 0 - 6.0-6.3 HG12 ILE 22 - H ASP 18 far 0 66 0 - 6.5-7.2 HG LEU 20 - H ASP 18 far 0 50 0 - 6.5-7.1 QB ALA 77 - H VAL 50 far 0 78 0 - 8.1-8.6 HD2 LYS 84 - H VAL 50 far 0 87 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 8147 from nnoeabs.peaks (1.46, 8.05, 119.29 ppm; 4.33 A increased from 4.08 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 45 + H VAL 50 OK 100 100 100 100 3.8-4.2 8080=82, 8072/6634=73...(11) QB ALA 39 - H ASP 18 far 0 58 0 - 5.1-5.5 HB3 ARG 16 - H VAL 50 far 0 99 0 - 5.6-6.5 HB3 ARG 16 - H ASP 18 far 0 76 0 - 5.8-6.1 QB ALA 39 - H VAL 50 far 0 83 0 - 6.8-7.5 QB ALA 45 - H ASP 18 far 0 78 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8148 from nnoeabs.peaks (1.38, 8.05, 119.29 ppm; 5.03 A increased from 4.73 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 48 + H VAL 50 OK 100 100 100 100 4.4-4.9 6613/6619=86...(7) HB3 LEU 20 - H ASP 18 far 0 76 0 - 6.9-7.1 HB3 LEU 20 - H VAL 50 far 0 99 0 - 8.8-9.1 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 8 assignments used, quality = 0.87: QE MET 42 + H VAL 50 OK 87 87 100 100 2.7-3.3 8157/6634=80, 7995=80...(12) QE MET 82 - H VAL 50 far 0 100 0 - 6.1-7.4 HB VAL 81 - H VAL 50 far 0 99 0 - 6.7-7.2 HG3 PRO 11 - H VAL 50 far 0 81 0 - 6.9-8.1 HG3 PRO 11 - H ASP 18 far 0 56 0 - 7.6-8.9 QE MET 42 - H ASP 18 far 0 61 0 - 8.1-8.5 HB2 GLU 56 - H VAL 50 far 0 99 0 - 9.5-9.7 HB3 ARG 36 - H ASP 18 far 0 78 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8150 from nnoeabs.peaks (1.98, 8.05, 119.29 ppm; 4.73 A): 3 out of 12 assignments used, quality = 0.96: HG12 ILE 19 + H ASP 18 OK 75 78 100 97 3.8-4.3 351/6141=61, 7356/4.0=59...(12) HB ILE 19 + H ASP 18 OK 64 78 95 87 5.2-5.4 335/6141=62, 3.2/8172=27...(9) HB2 LEU 20 + H ASP 18 OK 53 63 90 93 5.1-5.4 260/3.6=66, 7318/4.1=32...(10) HB2 GLU 14 - H ASP 18 poor 17 71 40 60 4.9-6.0 3.0/6120=40, 7335/4.1=12...(7) HB3 GLU 14 - H ASP 18 poor 9 44 20 - 4.9-6.3 HB2 LYS 21 - H ASP 18 far 0 78 0 - 5.4-6.2 HB ILE 19 - H VAL 50 far 0 100 0 - 5.5-6.1 HG2 GLU 13 - H ASP 18 far 0 72 0 - 6.4-7.0 HG12 ILE 19 - H VAL 50 far 0 100 0 - 7.5-8.0 HB3 HIS 4 - H VAL 50 far 0 100 0 - 8.1-27.5 HB2 GLU 13 - H ASP 18 far 0 78 0 - 8.3-8.5 HB2 LEU 20 - H VAL 50 far 0 89 0 - 8.4-9.0 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 2.8-2.9 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 2.2-2.3 4.0=87, 1.8/313=65...(7) 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 3 assignments used, quality = 1.00: QD1 ILE 19 + H VAL 50 OK 99 100 100 99 4.5-4.9 349/7375=63...(7) QD1 ILE 19 + H ASP 18 OK 73 77 100 95 4.3-5.0 6150/6141=59...(9) QG1 VAL 78 - H VAL 50 far 0 73 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 8173 from nnoeabs.peaks (0.76, 8.05, 119.29 ppm; 4.71 A): 1 out of 10 assignments used, quality = 0.58: QD1 LEU 17 + H ASP 18 OK 58 58 100 100 4.0-4.4 289/3.6=68, 3.1/6127=48...(17) QD1 ILE 22 - H ASP 18 far 8 78 10 - 5.1-6.0 QD2 LEU 20 - H VAL 50 far 0 99 0 - 6.1-6.3 HG2 LYS 51 - H VAL 50 far 0 99 0 - 6.8-7.1 HG3 LYS 51 - H VAL 50 far 0 99 0 - 6.8-7.4 QD2 LEU 20 - H ASP 18 far 0 75 0 - 6.9-7.0 QG2 ILE 38 - H VAL 50 far 0 98 0 - 7.8-8.3 QD1 LEU 17 - H VAL 50 far 0 83 0 - 8.9-9.4 QG2 ILE 38 - H ASP 18 far 0 74 0 - 9.0-9.4 QD1 ILE 22 - H VAL 50 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 8190 from nnoeabs.peaks (0.89, 7.91, 119.02 ppm; 5.34 A increased from 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 19 + H LYS 51 OK 100 100 100 100 5.1-5.3 7373=99, 8095/6640=61...(9) QG1 VAL 78 - H LYS 51 far 0 85 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 8192 from nnoeabs.peaks (2.48, 8.20, 107.48 ppm; 4.81 A): 2 out of 3 assignments used, quality = 0.95: HB VAL 53 + H GLY 52 OK 92 93 100 99 4.4-4.5 2.1/8193=67, 6688/4.6=58...(15) HB2 GLU 49 + H GLY 52 OK 34 100 35 96 5.3-5.6 3.0/6662=83...(7) HG2 MET 82 - H GLY 52 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 8193 from nnoeabs.peaks (1.15, 8.20, 107.48 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 53 + H GLY 52 OK 97 97 100 100 4.4-4.7 6689/4.6=70, 2.1/8192=62...(15) QG2 THR 55 - H GLY 52 far 0 100 0 - 6.2-6.6 HG3 ARG 16 - H GLY 52 far 0 90 0 - 9.4-12.9 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 3 assignments used, quality = 1.00: QG1 VAL 81 + H GLY 52 OK 98 100 100 98 3.6-4.2 8889/6662=56...(15) QG2 VAL 81 + H GLY 52 OK 67 73 100 91 4.3-4.8 8905/8193=33...(11) QG1 VAL 50 + H GLY 52 OK 22 60 40 91 4.7-5.0 4.4/6658=56, 3.2/6664=40...(10) 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 3 assignments used, quality = 1.00: QG1 VAL 81 + H VAL 53 OK 99 100 100 99 3.0-3.5 8901/6689=63, ~8903=36...(17) QG2 VAL 81 + H VAL 53 OK 81 83 100 98 3.0-3.5 8905/6689=57...(15) QG1 VAL 69 - H VAL 53 far 0 100 0 - 9.1-9.3 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 4.6-5.1 8206/3.0=94...(10) HB2 LYS 51 + H VAL 53 OK 60 65 100 92 4.8-5.0 3.0/6683=68, 4.0/6659=45...(7) HD3 LYS 84 - H VAL 53 far 0 100 0 - 7.8-16.0 HD2 LYS 84 - H VAL 53 far 0 100 0 - 7.8-15.6 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 5 assignments used, quality = 1.00: HB VAL 81 + H VAL 53 OK 99 100 100 99 4.5-5.0 8902/6689=70, ~8903=60...(8) HB2 GLU 56 + H VAL 53 OK 99 99 100 100 5.0-5.2 1841/3.0=69, ~1774=55...(13) QE MET 42 + H VAL 53 OK 85 85 100 100 3.4-3.8 9004/6688=85...(14) QE MET 82 - H VAL 53 far 0 100 0 - 7.1-8.3 HB3 LYS 80 - H VAL 53 far 0 90 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8237 from nnoeabs.peaks (0.77, 8.17, 123.17 ppm; 5.60 A increased from 5.27 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 20 + H VAL 53 OK 100 100 100 100 5.0-5.4 8973/6689=89...(10) HG3 LYS 51 + H VAL 53 OK 60 100 65 93 6.0-7.2 4.0/6683=67, 5.0/6659=42...(7) HG2 LYS 51 - H VAL 53 far 10 100 10 - 5.4-7.1 QG2 ILE 38 - H VAL 53 far 0 100 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 8260 from nnoeabs.peaks (8.22, 7.94, 115.51 ppm; 5.23 A increased from 4.93 A): 1 out of 2 assignments used, quality = 0.80: H GLY 52 + H THR 55 OK 80 81 100 100 4.7-5.0 3.0/6711=85, 3.0/1764=72...(9) H LEU 20 - H THR 55 far 0 99 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8267 from nnoeabs.peaks (0.98, 7.42, 117.55 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.99: QG1 VAL 50 + H CYS 54 OK 95 97 100 99 3.5-4.1 8232/6703=72...(9) QG1 VAL 81 + H CYS 54 OK 71 83 90 95 5.2-5.8 8901/4.3=62, 8892/3.6=45...(12) QG2 ILE 19 - H CYS 54 far 0 90 0 - 5.8-6.3 QG1 VAL 69 - H CYS 54 far 0 65 0 - 7.4-7.6 QG2 VAL 69 - H CYS 54 far 0 99 0 - 8.0-8.4 QD1 LEU 29 - H CYS 54 far 0 90 0 - 8.4-9.1 HG13 ILE 38 - H CYS 54 far 0 98 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8268 from nnoeabs.peaks (0.77, 7.42, 117.55 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 20 + H CYS 54 OK 99 100 100 99 3.7-4.4 8973/4.3=59...(15) HG2 LYS 51 - H CYS 54 far 0 100 0 - 5.5-7.0 HG3 LYS 51 - H CYS 54 far 0 100 0 - 5.5-7.2 QG2 ILE 38 - H CYS 54 far 0 100 0 - 5.7-6.2 QD1 ILE 22 - H CYS 54 far 0 98 0 - 9.5-10.2 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 99 4.9-5.4 4.5/6707=76...(9) HG CYS 54 + H THR 55 OK 91 92 100 100 2.2-5.5 3.4/6718=86, 3.4/6717=81...(6) HB2 GLU 49 - H THR 55 far 0 71 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 8298 from nnoeabs.peaks (0.76, 7.94, 115.51 ppm; 6.32 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 20 + H THR 55 OK 99 100 100 99 5.6-6.2 8268/6707=88...(8) HG3 LYS 51 + H THR 55 OK 83 100 95 87 4.9-7.0 4.0/6710=63...(5) HG2 LYS 51 + H THR 55 OK 79 100 100 79 4.9-6.9 4.0/6710=63...(3) QG2 ILE 38 - H THR 55 far 0 100 0 - 7.2-7.8 QD1 LEU 17 - H THR 55 far 0 63 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8310 from nnoeabs.peaks (0.95, 8.43, 121.86 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.98: QG2 VAL 81 + H GLU 56 OK 98 98 100 100 4.0-4.4 9009/6737=76...(11) QG1 VAL 81 - H ASP 85 far 3 57 5 - 5.0-10.4 QG1 VAL 81 - H GLU 56 far 0 95 0 - 5.7-6.2 QG2 VAL 81 - H ASP 85 far 0 61 0 - 6.2-11.3 QG1 VAL 69 - H GLU 56 far 0 99 0 - 6.5-6.9 QG2 VAL 69 - H GLU 56 far 0 68 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 8311 from nnoeabs.peaks (1.68, 8.43, 121.86 ppm; 4.48 A): 1 out of 9 assignments used, quality = 0.98: QB ALA 77 + H GLU 56 OK 98 98 100 100 3.5-3.6 8327/6746=71...(11) HD3 LYS 84 - H ASP 85 poor 20 56 35 - 2.5-7.0 HD2 LYS 84 - H ASP 85 poor 19 57 45 75 2.0-7.0 5.4/2854=31, 2902/4.6=25...(6) HD3 LYS 80 - H ASP 85 far 0 44 0 - 5.3-14.3 HD3 LYS 80 - H GLU 56 far 0 78 0 - 6.6-10.1 HD2 LYS 84 - H GLU 56 far 0 95 0 - 8.1-18.6 HD3 LYS 84 - H GLU 56 far 0 93 0 - 8.4-18.6 HD2 LYS 26 - H GLU 56 far 0 98 0 - 9.2-14.3 QB ALA 77 - H ASP 85 far 0 61 0 - 9.4-13.8 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 = 0.98: QB ALA 57 + H GLU 56 OK 98 98 100 100 4.3-4.4 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 2.4-2.6 8337/2.9=57, 8331/3.0=54...(22) HD3 LYS 80 - H ALA 57 far 0 78 0 - 7.5-10.4 HD2 LYS 26 - H ALA 57 far 0 98 0 - 9.9-14.8 HG3 ARG 63 - H ALA 57 far 0 85 0 - 9.9-10.8 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 3 assignments used, quality = 0.85: QG2 THR 55 + H ALA 57 OK 62 63 100 99 5.0-5.3 4.0/6746=78, 4.0/6723=60...(9) QG1 VAL 53 + H ALA 57 OK 60 60 100 100 4.2-4.4 3.2/6742=73, 8250=59...(10) HG12 ILE 33 - H ALA 57 far 0 98 0 - 9.4-10.1 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 4.3-4.7 8614/2.9=96...(14) QG2 VAL 81 + H ALA 57 OK 89 89 100 100 5.0-5.4 8904/8327=74...(10) QG2 VAL 69 + H ALA 57 OK 82 87 95 100 5.3-5.8 7581/7568=72, ~8614=67...(14) QG1 VAL 81 - H ALA 57 far 0 100 0 - 7.2-7.6 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 4.0-4.2 8749/2.9=90...(13) HA ALA 61 - H ALA 57 far 0 100 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 8344 from nnoeabs.peaks (4.20, 8.36, 122.32 ppm; 4.97 A increased from 4.68 A): 2 out of 2 assignments used, quality = 1.00: HB THR 55 + H ALA 57 OK 100 100 100 100 5.2-5.4 6732/6746=85...(8) HA ALA 77 + H ALA 57 OK 99 99 100 100 4.7-5.0 2.1/8327=98, ~8337=61...(16) 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 4.4-4.4 8349/3.0=96, ~1876=56...(13) HZ PHE 74 + H ALA 57 OK 89 90 100 99 5.4-5.8 7565/7568=74, ~8353=62...(8) QD PHE 74 + H ALA 57 OK 89 89 100 100 4.7-5.1 8254/8250=74...(12) HD2 HIS 23 - H ALA 57 far 0 99 0 - 9.7-10.7 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 3.3-3.5 7563=96, 7582/6763=63...(13) HB2 MET 27 - H GLY 58 far 0 83 0 - 6.4-7.0 Violated in 0 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 4.6-4.8 8327/6761=93...(5) HD2 LYS 26 - H GLY 58 far 0 97 0 - 8.3-13.5 HG3 ARG 63 - H GLY 58 far 0 89 0 - 8.6-9.5 HD3 LYS 80 - H GLY 58 far 0 83 0 - 9.0-12.2 HB2 LYS 26 - H GLY 58 far 0 97 0 - 9.1-11.7 HD3 LYS 26 - H GLY 58 far 0 96 0 - 9.6-13.8 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 4.7-4.9 1981/3.0=93, 1982/3.0=91...(12) HG3 LYS 26 - H GLY 58 far 0 97 0 - 8.7-12.8 HG2 LYS 80 - H GLY 58 far 0 100 0 - 9.2-11.3 HB3 LEU 20 - H GLY 58 far 0 73 0 - 9.9-10.4 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 4 assignments used, quality = 0.96: QG2 VAL 69 + H GLY 58 OK 96 96 100 100 3.9-4.4 7581/7563=85...(14) QD1 LEU 29 - H GLY 58 far 0 97 0 - 8.3-9.2 QG1 VAL 50 - H GLY 58 far 0 99 0 - 9.0-9.5 QG1 VAL 81 - H GLY 58 far 0 71 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8370 from nnoeabs.peaks (8.45, 7.61, 121.49 ppm; 4.94 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.87: H GLU 56 + H MET 59 OK 87 87 100 100 4.8-4.9 3.0/6770=92...(7) H ARG 63 - H MET 59 far 0 87 0 - 6.1-6.2 Violated in 0 structures by 0.00 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 4.0-4.1 8282=89, 8293/6781=74...(6) QG2 VAL 53 - H MET 59 far 0 100 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 8416 from nnoeabs.peaks (1.70, 7.98, 121.09 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.99: HG3 ARG 63 + H TYR 60 OK 99 99 100 100 4.5-5.4 8412/3.0=82, ~8411=57...(13) HB2 MET 76 - H TYR 60 far 0 93 0 - 6.8-7.5 HD3 LYS 80 - H TYR 60 far 0 100 0 - 7.2-11.1 Violated in 2 structures by 0.01 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 4.2-4.3 6817/6802=88, 8424=85...(10) HG2 LYS 80 - H TYR 60 far 0 100 0 - 8.6-10.5 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 2 assignments used, quality = 0.00: HE2 LYS 80 - H TYR 60 far 0 85 0 - 6.5-11.4 HE3 LYS 80 - H TYR 60 far 0 99 0 - 7.4-11.9 Violated in 20 structures by 2.87 A. Peak 8446 from nnoeabs.peaks (0.96, 7.21, 120.45 ppm; 4.30 A increased from 4.05 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 69 + H ALA 61 OK 98 98 100 100 4.5-4.8 8609/6817=84...(17) QG1 VAL 69 + H ALA 61 OK 96 97 100 100 3.9-4.3 8613/6817=49, ~8609=49...(17) QG2 VAL 81 - H ALA 61 far 0 68 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8447 from nnoeabs.peaks (1.74, 7.21, 120.45 ppm; 4.91 A increased from 4.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 62 + H ALA 61 OK 100 100 100 100 4.7-4.7 6831/6818=95, 8457=81...(11) HB3 LEU 62 - H ALA 61 far 0 100 0 - 6.2-6.2 HB2 MET 76 - H ALA 61 far 0 83 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8448 from nnoeabs.peaks (1.62, 7.21, 120.45 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 62 + H ALA 61 OK 99 99 100 100 4.7-4.9 8111/2.9=92...(7) HG2 ARG 66 - H ALA 61 far 5 100 5 - 5.5-8.4 HG3 ARG 66 - H ALA 61 far 5 99 5 - 4.4-7.7 HB3 MET 76 - H ALA 61 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8449 from nnoeabs.peaks (1.87, 7.21, 120.45 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.93: HB3 GLU 64 + H ALA 61 OK 93 95 100 98 4.7-5.1 2117/3.0=77, ~1979=56...(7) HB3 ARG 66 - H ALA 61 far 0 100 0 - 6.1-6.7 HB3 GLU 72 - H ALA 61 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 8450 from nnoeabs.peaks (2.90, 7.21, 120.45 ppm; 5.43 A increased from 5.11 A): 1 out of 4 assignments used, quality = 0.99: HB3 ASP 73 + H ALA 61 OK 99 100 100 99 4.8-5.2 8721/6805=65...(9) HB3 HIS 68 - H ALA 61 far 0 98 0 - 8.8-10.1 HE2 LYS 80 - H ALA 61 far 0 99 0 - 9.2-14.0 HB2 HIS 68 - H ALA 61 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 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 4.9-5.0 2.1/6805=83, 8338/2.9=80...(10) Violated in 0 structures by 0.00 A. Peak 8483 from nnoeabs.peaks (1.85, 7.71, 118.08 ppm; 5.04 A increased from 4.75 A): 2 out of 4 assignments used, quality = 0.97: HB3 GLU 64 + H LEU 62 OK 95 98 100 97 4.8-5.1 6872/6836=71...(4) HG2 ARG 63 + H LEU 62 OK 47 60 100 78 3.9-5.5 4.7/6842=70, 2074/6836=25 HB3 ARG 66 - H LEU 62 far 0 83 0 - 6.7-7.2 HB3 GLU 56 - H LEU 62 far 0 98 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 8484 from nnoeabs.peaks (1.94, 7.71, 118.08 ppm; 5.04 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.97: QE MET 59 + H LEU 62 OK 97 100 100 98 4.7-4.8 1901/6823=81...(4) HB2 ARG 65 - H LEU 62 far 0 97 0 - 8.1-8.4 HB VAL 69 - H LEU 62 far 0 100 0 - 8.5-8.8 HB2 GLU 56 - H LEU 62 far 0 83 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 8485 from nnoeabs.peaks (0.99, 7.71, 118.08 ppm; 5.79 A increased from 5.45 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 69 + H LEU 62 OK 93 95 100 98 5.5-5.7 8609/6828=94...(4) Violated in 0 structures by 0.00 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 3.8-4.0 8510=62, 6877/6862=57...(11) Violated in 3 structures by 0.00 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 4.8-4.8 8427=85, 6828/6842=85...(13) Violated in 0 structures by 0.00 A. Peak 8491 from nnoeabs.peaks (2.53, 8.43, 120.76 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.98: HG3 GLU 64 + H ARG 63 OK 98 99 100 99 4.0-4.2 6874/6862=87...(6) HG2 MET 59 - H ARG 63 far 0 99 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 8496 from nnoeabs.peaks (1.58, 7.34, 116.80 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.70: HG2 ARG 65 + H GLU 64 OK 70 71 100 98 4.3-4.7 4.9/6875=63, 3.9/8511=60...(8) HG3 ARG 65 - H GLU 64 far 0 68 0 - 6.0-6.3 Violated in 0 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 4.5-4.8 2.1/1978=93...(11) Violated in 0 structures by 0.00 A. Peak 8498 from nnoeabs.peaks (3.86, 7.34, 116.80 ppm; 4.46 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 65 + H GLU 64 OK 94 95 100 100 4.3-4.4 8511=95, 3.0/6875=88...(7) HA3 GLY 58 - H GLU 64 far 0 87 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 8508 from nnoeabs.peaks (8.21, 7.34, 116.80 ppm; 4.17 A increased from 3.93 A): 1 out of 1 assignment used, quality = 0.96: H ARG 66 + H GLU 64 OK 96 97 100 99 4.0-4.1 6892/6875=74...(10) Violated in 0 structures by 0.00 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 3.8-4.0 6862/6875=81, 8486=81...(11) 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 = 0.90: HE ARG 66 + H ARG 66 OK 69 87 80 99 4.6-5.8 8555/3.0=56, 5.0/6901=52...(10) H GLU 64 + H ARG 66 OK 68 68 100 99 4.0-4.1 8508=66, 4.6/6890=59...(10) H GLY 58 - H ARG 66 far 0 100 0 - 9.8-9.9 Violated in 0 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 3 assignments used, quality = 1.00: HA ALA 61 + HE ARG 66 OK 100 100 100 100 2.7-5.1 2.1/8527=65, 8444/3.9=64...(11) HA ARG 63 - HE ARG 66 far 0 97 0 - 8.6-9.5 HA THR 30 - HE ARG 66 far 0 89 0 - 9.0-10.7 Violated in 2 structures by 0.00 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 2.6-2.8 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 HD2 ARG 65 - HE ARG 66 far 0 78 0 - 6.1-9.7 HD3 ARG 65 - HE ARG 66 far 0 89 0 - 6.2-8.6 HD3 ARG 63 - HE ARG 66 far 0 92 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 8521 from nnoeabs.peaks (2.52, 7.38, 83.22 ppm; 5.94 A increased from 5.00 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 64 + HE ARG 66 OK 100 100 100 100 4.5-6.0 3.0/8522=97, 3.0/8997=93...(4) Violated in 3 structures by 0.00 A. Peak 8522 from nnoeabs.peaks (2.39, 7.38, 83.22 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 64 + HE ARG 66 OK 98 100 100 98 3.3-4.1 8996=72, 1.8/8997=69...(8) HG3 GLU 72 - HE ARG 66 far 0 99 0 - 7.7-11.1 Violated in 1 structures by 0.00 A. Peak 8523 from nnoeabs.peaks (2.27, 7.38, 83.22 ppm; 6.06 A increased from 5.70 A): 1 out of 1 assignment used, quality = 0.93: HG2 GLU 64 + HE ARG 66 OK 93 93 100 100 5.7-5.8 3.0/8522=98, 3.0/8997=94...(4) Violated in 0 structures by 0.00 A. Peak 8524 from nnoeabs.peaks (1.85, 7.38, 83.22 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 64 + HE ARG 66 OK 97 98 100 99 3.0-4.0 8997=74, 1.8/8522=71...(8) HB3 ARG 66 + HE ARG 66 OK 76 83 100 92 2.7-4.1 1.8/8525=50, 5.0=46...(8) HG2 ARG 63 - HE ARG 66 far 0 60 0 - 7.3-8.3 HB3 GLU 72 - HE ARG 66 far 0 60 0 - 7.4-9.9 Violated in 0 structures by 0.00 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 2.0-3.7 5.0=89, 8443/8518=48...(9) QE MET 76 - HE ARG 66 far 0 99 0 - 9.3-10.9 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 2.4-3.6 3.9=100 HG3 ARG 66 + HE ARG 66 OK 99 99 100 100 2.1-3.6 3.9=100 HG LEU 62 - HE ARG 66 far 0 99 0 - 8.0-10.3 HB3 MET 76 - HE ARG 66 far 0 100 0 - 9.5-11.8 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 3.4-5.5 2.1/8518=88, 8998/5.0=72...(9) Violated in 0 structures by 0.00 A. Peak 8528 from nnoeabs.peaks (1.27, 7.38, 83.22 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 70 + HE ARG 66 OK 98 99 100 100 3.0-5.1 8649=99, 8655/2.9=76...(5) QG2 THR 30 - HE ARG 66 far 0 97 0 - 7.4-9.4 Violated in 0 structures by 0.00 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 98 100 100 98 3.7-3.8 3.6/6875=71, 8487=64...(8) HA ALA 61 + H ARG 65 OK 83 85 100 98 4.4-4.6 1978/6875=49...(9) 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 99 3.6-3.7 8465=78, 8532/6883=53...(12) HA TYR 60 - H ARG 65 far 0 100 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 8536 from nnoeabs.peaks (0.88, 8.10, 115.90 ppm; 5.37 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.86: QD2 LEU 62 + H ARG 65 OK 86 87 100 100 5.0-5.1 1993/8530=92...(6) QD1 LEU 62 - H ARG 65 far 0 100 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 8538 from nnoeabs.peaks (1.74, 8.10, 115.90 ppm; 5.54 A increased from 4.67 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + H ARG 65 OK 100 100 100 100 5.5-5.6 3.0/8530=95, 3.1/8536=71...(8) HB3 LEU 62 + H ARG 65 OK 99 99 100 100 5.2-5.3 3.0/8530=95, 3.1/8536=71...(8) Violated in 0 structures by 0.00 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 3.5-3.7 8426=99, 2.1/8542=80...(12) 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 3.4-4.0 8430=66, 2.1/8426=65...(14) HA ARG 63 - H ARG 66 far 0 96 0 - 6.2-6.4 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 3 assignments used, quality = 0.99: HA LEU 62 + H ARG 66 OK 99 100 100 99 3.4-3.6 8466=87, 8530/6890=57...(6) HA TYR 60 - H ARG 66 far 0 100 0 - 7.2-7.7 HB THR 30 - H ARG 66 far 0 81 0 - 9.8-10.7 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 4.5-4.7 9029=91, 8998/2228=80...(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 3.2-3.2 6910/6921=82...(10) Violated in 0 structures by 0.00 A. Peak 8582 from nnoeabs.peaks (4.03, 7.50, 116.49 ppm; 6.32 A increased from 5.95 A): 2 out of 2 assignments used, quality = 0.99: HA ALA 61 + H HIS 68 OK 93 93 100 100 5.9-6.1 2.1/8596=99...(7) HA THR 30 + H HIS 68 OK 86 99 100 87 6.0-6.8 7674/6.0=59, 8586/4.0=42 Violated in 0 structures by 0.00 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 - 8.5-9.2 Violated in 20 structures by 3.63 A. Peak 8594 from nnoeabs.peaks (1.80, 7.50, 116.49 ppm; 4.63 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.93: HB2 ARG 66 + H HIS 68 OK 93 93 100 100 4.3-4.4 1.8/8556=85, 3.0/8581=75...(9) HB2 ARG 31 - H HIS 68 far 0 90 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8595 from nnoeabs.peaks (1.63, 7.50, 116.49 ppm; 5.05 A increased from 4.49 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 66 + H HIS 68 OK 100 100 100 100 4.8-5.5 3.0/8556=79, 3.0/8594=75...(9) HG3 ARG 66 - H HIS 68 far 10 100 10 - 4.4-5.8 HG LEU 62 - H HIS 68 far 0 100 0 - 7.5-8.0 HG3 ARG 31 - H HIS 68 far 0 99 0 - 10.0-11.8 Violated in 1 structures by 0.02 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 4.0-4.2 8422=70, 8998/8556=65...(12) Violated in 0 structures by 0.00 A. Peak 8601 from nnoeabs.peaks (0.97, 7.50, 116.49 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 69 + H HIS 68 OK 98 99 100 100 4.6-5.0 8602/3.0=88...(8) QG1 VAL 69 - H HIS 68 far 0 96 0 - 6.2-6.5 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 3.8-4.2 8428=93, 8609/6943=90...(12) HG LEU 35 - H VAL 69 far 0 89 0 - 9.6-10.4 HG3 LYS 26 - H VAL 69 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 8627 from nnoeabs.peaks (2.75, 8.56, 123.59 ppm; 4.97 A increased from 4.68 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 28 + H VAL 69 OK 100 100 100 100 4.4-5.0 7605=99, 1.8/8628=91...(6) HB2 PHE 74 - H VAL 69 far 0 99 0 - 7.8-8.8 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 3.2-3.5 7597/6936=76...(10) HB2 TYR 60 - H VAL 69 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8629 from nnoeabs.peaks (1.27, 8.56, 123.59 ppm; 4.88 A increased from 4.60 A): 2 out of 2 assignments used, quality = 1.00: QG2 THR 70 + H VAL 69 OK 97 98 100 99 4.7-4.9 8652/3.0=83, 2344/4.6=65...(7) QG2 THR 30 + H VAL 69 OK 89 97 95 96 4.9-5.5 920/8633=66...(7) Violated in 0 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 4.7-5.2 7581/6943=88, 7572=87...(7) HB2 GLU 72 - H VAL 69 far 0 60 0 - 9.9-11.4 Violated in 1 structures by 0.00 A. Peak 8633 from nnoeabs.peaks (8.19, 8.56, 123.59 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.97: H THR 30 + H VAL 69 OK 97 97 100 100 3.4-4.3 7675=83, 6354/9001=71...(11) H ARG 66 - H VAL 69 far 0 92 0 - 7.4-7.9 Violated in 1 structures by 0.00 A. Peak 8634 from nnoeabs.peaks (7.25, 8.56, 123.59 ppm; 6.18 A increased from 5.20 A): 2 out of 3 assignments used, quality = 1.00: HD22 ASN 28 + H VAL 69 OK 100 100 100 100 4.5-6.1 3.5/8628=91...(4) QE PHE 74 + H VAL 69 OK 90 90 100 100 4.8-6.4 8641/4.0=88...(7) H ILE 33 - H VAL 69 far 0 99 0 - 8.1-8.9 Violated in 0 structures by 0.00 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 3.5-4.2 8739=98, 7012/8654=58...(8) Violated in 0 structures by 0.00 A. Peak 8646 from nnoeabs.peaks (7.48, 9.72, 119.11 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: H PHE 74 + H THR 70 OK 100 100 100 100 4.2-5.3 8743=91, 7014/8739=82...(6) H HIS 68 - H THR 70 far 0 76 0 - 6.2-7.0 Violated in 2 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 5.0-5.6 3.0/8654=90, 2.9/8739=87...(4) HB THR 30 + H THR 70 OK 93 96 100 98 3.9-4.7 9019/3.0=87, 7677/4.6=49...(6) HA TYR 60 - H THR 70 far 0 99 0 - 8.2-9.2 HA LEU 62 - H THR 70 far 0 100 0 - 9.1-9.9 HA ARG 31 - H THR 70 far 0 87 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8654 from nnoeabs.peaks (3.13, 9.72, 119.11 ppm; 3.76 A increased from 3.54 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 73 + H THR 70 OK 99 100 100 99 2.7-3.8 8741=76, 1.8/8658=67...(10) HB3 PHE 74 - H THR 70 far 0 100 0 - 7.1-8.1 Violated in 1 structures by 0.00 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 3.4-4.1 8429=86, 8607/6948=73...(8) HG LEU 35 - H THR 70 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8658 from nnoeabs.peaks (2.90, 9.72, 119.11 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 73 + H THR 70 OK 99 99 100 100 2.5-3.7 8742=83, 1.8/8654=82...(11) HB2 HIS 68 - H THR 70 far 0 98 0 - 5.0-6.0 HB3 HIS 68 - H THR 70 far 0 97 0 - 5.6-7.5 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 5.4-5.7 8662/3.0=92...(11) QD TYR 60 - H GLN 71 far 0 99 0 - 8.8-9.4 HZ PHE 74 - H GLN 71 far 0 93 0 - 9.4-10.0 H LYS 37 - H GLN 71 far 0 65 0 - 9.4-10.5 Violated in 0 structures by 0.00 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 2.7-4.2 7756=91, 8666/1.7=69...(7) Violated in 0 structures by 0.00 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 2.8-4.4 7756/1.7=83, 7753=77...(11) 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 3.3-4.6 7872=91, 6499/8705=62...(10) Violated in 0 structures by 0.00 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 3.9-5.2 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 3.8-5.3 8667/1.7=89, 4.1/8689=81...(10) Violated in 0 structures by 0.00 A. Peak 8670 from nnoeabs.peaks (4.03, 9.12, 121.25 ppm; 5.82 A): 1 out of 5 assignments used, quality = 1.00: HA ILE 33 + H GLN 71 OK 100 100 100 100 3.1-4.3 7721/6963=91...(13) HA THR 30 - H GLN 71 far 5 100 5 - 6.3-7.1 HA2 GLY 32 - H GLN 71 far 0 96 0 - 6.6-8.0 HA PHE 74 - H GLN 71 far 0 99 0 - 7.4-7.6 HA ALA 61 - H GLN 71 far 0 78 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8671 from nnoeabs.peaks (4.14, 9.12, 121.25 ppm; 5.67 A): 1 out of 3 assignments used, quality = 0.96: HB THR 30 + H GLN 71 OK 96 96 100 100 4.0-4.9 7677=95, 9019/3.6=87...(7) HA ASP 73 - H GLN 71 far 0 96 0 - 6.8-6.9 HA ARG 31 - H GLN 71 far 0 87 0 - 7.9-8.7 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 3.1-4.0 2.1/8677=83, 7696=79...(16) Violated in 0 structures by 0.00 A. Peak 8677 from nnoeabs.peaks (0.90, 9.12, 121.25 ppm; 3.94 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 33 + H GLN 71 OK 100 100 100 100 3.7-3.8 7701=92, 8682/3.0=66...(18) QD1 LEU 41 - H GLN 71 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 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 2.5-3.2 7698=100, 2.1/8677=94...(18) Violated in 0 structures by 0.00 A. Peak 8679 from nnoeabs.peaks (2.05, 9.12, 121.25 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.97: HB2 GLU 72 + H GLN 71 OK 97 100 100 97 4.5-5.0 6996/6968=89...(3) 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 99 100 100 99 1.9-3.3 8689/1.7=68...(13) HB2 LYS 37 + HE21 GLN 71 OK 72 100 75 96 3.2-4.8 ~8689=45, 7847=30...(12) QB ALA 77 - HE21 GLN 71 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 8688 from nnoeabs.peaks (1.59, 6.51, 109.14 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.99: HD2 LYS 37 + HE21 GLN 71 OK 96 100 100 96 2.4-4.3 1241/8687=43...(10) HD3 LYS 37 + HE21 GLN 71 OK 82 87 100 95 2.5-4.5 3.5/8687=34, 8690/1.7=31...(11) HG12 ILE 38 - HE21 GLN 71 far 7 68 10 - 3.7-5.1 HB3 LEU 35 - HE21 GLN 71 far 0 97 0 - 6.7-8.4 HB3 LEU 29 - HE21 GLN 71 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 8689 from nnoeabs.peaks (1.66, 8.18, 109.14 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.98: HB3 LYS 37 + HE22 GLN 71 OK 98 100 100 98 2.1-3.7 8687/1.7=45...(14) HB2 LYS 37 - HE22 GLN 71 poor 20 99 20 - 2.7-5.3 QB ALA 77 - HE22 GLN 71 far 0 99 0 - 8.0-10.1 Violated in 1 structures by 0.00 A. Peak 8690 from nnoeabs.peaks (1.59, 8.18, 109.14 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.98: HD2 LYS 37 + HE22 GLN 71 OK 92 100 95 97 2.5-4.8 1241/8689=73...(9) HD3 LYS 37 + HE22 GLN 71 OK 67 78 90 96 2.8-4.9 3.5/8689=57, 8688/1.7=35...(11) HB3 LEU 35 - HE22 GLN 71 far 0 99 0 - 7.1-9.3 HB3 LEU 29 - HE22 GLN 71 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 8691 from nnoeabs.peaks (2.58, 8.18, 109.14 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.96: HB3 ASN 34 + HE22 GLN 71 OK 96 97 100 100 1.9-3.5 7760/1.7=68, 1.8/8692=67...(9) HG3 GLU 75 - HE22 GLN 71 poor 20 99 20 - 3.3-7.1 Violated in 0 structures by 0.00 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 2.1-4.4 8694/1.7=89, 1.8/8691=88...(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 1.9-4.5 7760=90, 1.8/8694=82...(10) HG3 GLU 75 + HE21 GLN 71 OK 28 97 30 95 3.4-6.6 8783/8705=56...(6) 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 = 0.97: HB2 ASN 34 + HE21 GLN 71 OK 97 97 100 100 2.5-4.4 7757=91, 1.8/7760=69...(9) Violated in 1 structures by 0.00 A. Peak 8704 from nnoeabs.peaks (0.99, 6.51, 109.14 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 38 + HE21 GLN 71 OK 100 100 100 100 2.5-4.0 2.1/8705=91, ~8709=68...(13) QD1 LEU 29 - HE21 GLN 71 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 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 2.0-3.3 7867=69, 7870/1.7=69...(17) QD1 LEU 35 - HE21 GLN 71 far 0 90 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 8706 from nnoeabs.peaks (1.29, 8.18, 109.14 ppm; 5.57 A increased from 5.25 A): 1 out of 3 assignments used, quality = 0.93: HG2 LYS 37 + HE22 GLN 71 OK 93 93 100 100 2.8-5.4 3.0/8689=96, 3.0/8690=54...(12) QG2 THR 30 - HE22 GLN 71 far 14 97 15 - 5.9-7.3 QG2 VAL 78 - HE22 GLN 71 far 0 96 0 - 6.3-8.1 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 3 assignments used, quality = 1.00: HG13 ILE 38 + HE22 GLN 71 OK 100 100 100 100 2.8-4.9 2.1/8709=97, 8704/1.7=89...(14) QD1 LEU 29 - HE22 GLN 71 far 0 97 0 - 8.2-10.5 QG2 VAL 69 - HE22 GLN 71 far 0 96 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8708 from nnoeabs.peaks (0.89, 8.18, 109.14 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 41 + HE22 GLN 71 OK 94 100 100 94 4.3-5.6 7897/8709=85...(4) QD1 ILE 33 + HE22 GLN 71 OK 55 92 60 99 4.8-7.2 8682/5.4=58, 7729/4.6=56...(9) QD2 LEU 41 - HE22 GLN 71 far 0 76 0 - 6.1-7.1 QG1 VAL 78 - HE22 GLN 71 far 0 92 0 - 8.0-9.4 Violated in 2 structures by 0.01 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 1.9-3.5 7870=84, 8705/1.7=68...(20) QD1 LEU 35 - HE22 GLN 71 far 0 63 0 - 7.3-9.2 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; 4.85 A increased from 4.31 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 70 + H GLU 72 OK 96 97 100 100 4.6-4.7 2.1/9014=95, 4.0/6968=73...(6) QG2 THR 30 + H GLU 72 OK 90 99 100 91 4.7-5.3 7654/8717=45, 8647=38...(6) QG2 VAL 78 - H GLU 72 far 0 99 0 - 8.5-9.3 HG2 LYS 37 - H GLU 72 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 8717 from nnoeabs.peaks (0.92, 8.51, 117.93 ppm; 5.69 A increased from 5.36 A): 1 out of 2 assignments used, quality = 0.96: QD1 ILE 33 + H GLU 72 OK 96 96 100 100 5.4-5.5 7728/3.6=87...(7) QD1 LEU 41 - H GLU 72 far 0 76 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 8735 from nnoeabs.peaks (7.17, 7.83, 121.42 ppm; 5.39 A): 2 out of 4 assignments used, quality = 0.87: QD PHE 74 + H ASP 73 OK 82 83 100 99 4.8-5.4 4.5/7014=79, 4.5/7015=62...(7) QD TYR 60 + H ASP 73 OK 25 100 25 98 5.4-6.1 8736/2.9=89, ~8399=53...(5) HD2 HIS 23 - H GLU 49 far 0 92 0 - 7.6-8.4 HZ PHE 74 - H ASP 73 far 0 85 0 - 9.0-9.4 Violated in 0 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 3.5-4.2 8645=85, 8654/7012=54...(8) Violated in 4 structures by 0.01 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 4.2-5.3 8646=100, 8739/7014=86...(6) 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 3 assignments used, quality = 1.00: HB2 GLU 75 + H PHE 74 OK 99 100 100 99 5.2-6.3 4.0/7037=92, 4.1/7054=63...(6) HG2 GLU 75 + H PHE 74 OK 98 99 100 100 4.2-5.6 8774/7037=90...(5) HB3 LYS 80 - H PHE 74 far 0 63 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8746 from nnoeabs.peaks (0.95, 7.48, 116.03 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 69 + H PHE 74 OK 100 100 100 100 3.2-3.9 8640=74, 8614/8748=62...(11) QG2 VAL 69 - H PHE 74 far 0 83 0 - 5.8-6.5 QG2 VAL 81 - H PHE 74 far 0 92 0 - 8.5-8.9 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 2 assignments used, quality = 1.00: QD1 ILE 38 + H PHE 74 OK 100 100 100 100 3.5-3.9 8777/7037=72...(14) QD1 LEU 35 - H PHE 74 far 0 78 0 - 8.1-8.6 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...(14) 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 - 6.9-7.6 H LYS 37 - H GLU 75 far 0 87 0 - 7.9-8.9 HZ PHE 74 - H GLU 75 far 0 76 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 8776 from nnoeabs.peaks (0.89, 8.62, 119.55 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 41 + H GLU 75 OK 100 100 100 100 4.0-4.5 7897/8777=80...(10) QD1 ILE 33 + H GLU 75 OK 72 93 90 86 5.0-5.8 7706/4.5=63...(3) QD2 LEU 41 - H GLU 75 far 0 73 0 - 5.7-6.9 QG1 VAL 78 - H GLU 75 far 0 93 0 - 6.7-6.9 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 1.9-2.6 7871=59, 8779/3.0=58...(17) QD1 LEU 35 - H GLU 75 far 0 85 0 - 8.4-9.0 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 = 0.99: QB ALA 77 + H GLU 75 OK 99 100 100 99 4.6-4.9 2462/3.6=93, ~7074=47...(5) HB3 LYS 37 - H GLU 75 far 0 100 0 - 6.4-7.6 HB2 LYS 37 - H GLU 75 far 0 100 0 - 8.1-9.2 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 3 assignments used, quality = 1.00: QG2 VAL 78 + H ALA 77 OK 100 100 100 100 3.9-4.5 7097/7084=89...(12) QG2 THR 70 - H ALA 77 far 0 81 0 - 9.1-9.3 QG2 THR 30 - H ALA 77 far 0 100 0 - 9.6-10.2 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 4.4-4.9 8228/7083=99, 8252=99...(16) HG12 ILE 33 - H ALA 77 far 0 92 0 - 8.8-9.5 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 = 1.00: QG1 VAL 78 + H ALA 77 OK 93 93 100 100 6.0-6.0 2.1/8798=92, 4.0/7084=90...(9) QG2 VAL 81 + H ALA 77 OK 81 87 100 93 5.3-5.6 8904/2.9=84, 8906/3.0=36...(5) QD1 LEU 41 + H ALA 77 OK 62 71 100 87 5.1-5.8 7978/7074=47...(8) QD1 ILE 33 - H ALA 77 far 0 93 0 - 7.3-7.8 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 4.2-4.7 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): 4 out of 7 assignments used, quality = 1.00: HB3 LYS 80 + H ALA 77 OK 100 100 100 100 4.8-5.3 2646/3.0=91, ~2634=67...(12) HB2 GLU 56 + H ALA 77 OK 71 71 100 100 4.9-5.1 ~8318=76, ~8811=75...(21) HB2 GLU 75 + H ALA 77 OK 67 68 100 98 5.7-6.0 4.1/7075=88, 3.0/7074=78...(5) HG2 GLU 75 + H ALA 77 OK 58 87 70 95 4.5-6.6 5.0/7075=75, 4.1/7074=66...(7) HB VAL 81 - H ALA 77 far 0 95 0 - 6.8-7.2 HB VAL 69 - H ALA 77 far 0 100 0 - 8.8-9.9 QE MET 59 - H ALA 77 far 0 97 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8826 from nnoeabs.peaks (7.17, 8.00, 123.42 ppm; 5.56 A increased from 4.68 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 60 + H ALA 77 OK 100 100 100 100 4.9-5.4 2.2/8827=99...(12) QD PHE 74 + H ALA 77 OK 70 71 100 99 4.8-5.4 3.7/7072=86...(8) HZ PHE 74 - H ALA 77 far 0 73 0 - 8.5-8.7 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 3.4-3.7 8406/7083=65...(14) Violated in 0 structures by 0.00 A. Peak 8830 from nnoeabs.peaks (1.12, 8.60, 118.91 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.73: QG1 VAL 53 + H VAL 78 OK 73 73 100 100 3.2-3.6 8857/7097=70, 8251=67...(14) HG12 ILE 33 - H VAL 78 far 0 100 0 - 9.5-10.1 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 3.3-3.7 2.1/8830=89, 8249=81...(15) QG2 THR 55 - H VAL 78 far 0 65 0 - 9.5-9.7 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 = 1.00: QB ALA 79 + H VAL 78 OK 100 100 100 100 4.2-4.4 7111/7105=84...(12) HG3 LYS 80 - H VAL 78 far 0 87 0 - 7.0-8.0 QB ALA 39 - H VAL 78 far 0 60 0 - 7.8-8.2 QB ALA 45 - H VAL 78 far 0 99 0 - 8.1-8.6 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 6 assignments used, quality = 1.00: HB3 LYS 80 + H VAL 78 OK 99 100 100 99 4.9-5.3 2646/3.6=81...(7) HB VAL 81 + H VAL 78 OK 89 90 100 98 4.9-5.2 2730/3.0=78...(7) HB2 GLU 75 + H VAL 78 OK 74 76 100 97 5.5-5.9 3.0/7088=86, 4.1/7089=69...(7) HG2 GLU 75 + H VAL 78 OK 61 92 70 95 5.6-6.8 4.1/7088=73, 5.0/7089=59...(7) HB2 GLU 56 + H VAL 78 OK 50 63 100 80 5.2-5.5 8812/7093=38...(5) QE MET 82 - H VAL 78 far 0 68 0 - 8.0-8.4 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 98 98 100 100 6.1-6.3 8327/3.6=92...(5) H VAL 81 + H VAL 78 OK 97 97 100 100 4.5-4.7 2590/3.0=87...(10) H GLU 40 - H VAL 78 far 0 81 0 - 8.7-9.2 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 4.5-4.7 3.6/7105=85, 2.1/7104=74...(10) HD3 LYS 80 - H ALA 79 far 0 90 0 - 7.0-7.4 HD3 LYS 84 - H ALA 79 far 0 83 0 - 8.5-14.1 HD2 LYS 84 - H ALA 79 far 0 85 0 - 8.7-14.3 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 5 assignments used, quality = 1.00: HB3 LYS 80 + H ALA 79 OK 98 98 100 100 4.5-4.9 7124/7119=87...(9) HB VAL 81 + H ALA 79 OK 77 83 100 93 5.2-5.5 2730/3.6=60, 3.9/7113=59...(6) HB2 GLU 75 + H ALA 79 OK 38 85 55 81 5.4-6.7 3.0/7101=64, 1.8/8865=16...(8) HG2 GLU 75 + H ALA 79 OK 20 97 25 83 5.5-7.7 2507/7101=55...(8) HG3 PRO 43 - H ALA 79 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 8865 from nnoeabs.peaks (2.08, 7.29, 119.63 ppm; 5.89 A): 2 out of 5 assignments used, quality = 0.67: HB2 LEU 41 + H ALA 79 OK 58 60 100 97 4.8-5.4 ~8866=67, 7969/4.3=48...(9) HB3 GLU 75 + H ALA 79 OK 21 57 40 90 5.4-6.9 3.0/7101=82, 1.8/8864=16...(6) HB2 MET 82 - H ALA 79 poor 20 99 20 - 4.9-6.8 HB ILE 38 - H ALA 79 far 0 73 0 - 8.4-8.9 HG2 PRO 43 - H ALA 79 far 0 83 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 8875 from nnoeabs.peaks (0.95, 7.69, 116.91 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 81 + H LYS 80 OK 95 96 100 100 3.8-4.2 2743/7131=71, 8907=59...(9) QG1 VAL 81 - H LYS 80 far 0 97 0 - 5.6-5.9 QG1 VAL 69 - H LYS 80 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8879 from nnoeabs.peaks (3.74, 7.69, 116.91 ppm; 5.26 A): 1 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, 3.2/8875=82...(5) HA GLU 75 - H LYS 80 far 0 92 0 - 6.8-7.2 HA ALA 57 - H LYS 80 far 0 89 0 - 8.3-8.8 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 2 assignments used, quality = 1.00: H GLN 83 + H VAL 81 OK 100 100 100 100 3.6-4.0 7171/7158=98...(8) H LEU 41 - H VAL 81 far 0 65 0 - 9.7-10.2 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 3.5-3.8 8248=99, 8905/7151=87...(12) QG2 THR 55 - H VAL 81 far 0 97 0 - 8.9-9.6 Violated in 0 structures by 0.00 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 3.8-4.2 8901/4.1=81...(10) Violated in 0 structures by 0.00 A. Peak 8909 from nnoeabs.peaks (1.47, 8.34, 114.84 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 79 + H MET 82 OK 99 100 100 100 4.6-5.1 2.1/2615=95...(6) QB ALA 45 - H MET 82 far 10 98 10 - 5.6-6.3 HG3 LYS 80 - H MET 82 far 0 81 0 - 5.8-6.9 Violated in 2 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 98 3.3-4.0 8882=87, 3.6/8885=48...(9) HA MET 76 - H GLN 83 far 0 100 0 - 8.0-9.2 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 3.5-4.5 3.6/7171=87, 7377=86...(6) HA GLU 75 - H GLN 83 far 0 97 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 8935 from nnoeabs.peaks (1.45, 7.50, 119.07 ppm; 4.98 A): 3 out of 5 assignments used, quality = 0.86: QB ALA 79 + H GLN 83 OK 73 78 95 98 4.4-5.7 2.1/8874=70, 4.5/8927=56...(11) HG3 LYS 84 + H GLN 83 OK 28 92 40 77 3.5-7.7 4.9/7203=57, 8937/3.0=23...(5) HG2 LYS 84 + H GLN 83 OK 28 92 40 76 3.9-7.7 4.9/7203=57, 8937/3.0=18...(5) HG3 LYS 80 - H GLN 83 poor 20 100 20 - 5.3-6.7 QB ALA 45 - H GLN 83 far 0 90 0 - 7.0-7.7 Violated in 1 structures by 0.01 A. Peak 8936 from nnoeabs.peaks (0.95, 7.50, 119.07 ppm; 5.31 A increased from 4.72 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 81 + H GLN 83 OK 97 97 100 100 4.9-5.3 4.1/7171=83, 3.2/8928=70...(7) QG1 VAL 81 + H GLN 83 OK 96 96 100 100 4.4-5.1 4.1/7171=83, 8890/3.6=71...(9) Violated in 0 structures by 0.00 A. Peak 8947 from nnoeabs.peaks (1.27, 7.83, 121.42 ppm; 4.56 A increased from 4.29 A): 1 out of 5 assignments used, quality = 0.96: QG2 THR 70 + H ASP 73 OK 96 97 100 99 4.3-4.4 8648=83, 2344/8739=64...(8) QG2 THR 30 - H ASP 73 far 0 99 0 - 5.3-5.9 HD3 LYS 51 - H GLU 49 far 0 54 0 - 6.8-9.1 QG2 VAL 78 - H ASP 73 far 0 99 0 - 7.7-8.3 QG2 VAL 78 - H GLU 49 far 0 94 0 - 7.8-8.6 Violated in 0 structures by 0.00 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 3.4-4.8 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 3 assignments used, quality = 1.00: HG2 ARG 36 + HE ARG 36 OK 99 99 100 100 2.1-3.5 3.8=100 HG3 ARG 36 + HE ARG 36 OK 99 99 100 100 2.8-4.0 3.8=100 QB ALA 15 - HE ARG 36 far 0 63 0 - 9.7-12.4 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 = 0.93: HA LEU 29 + H VAL 69 OK 93 100 100 93 2.5-3.1 9000/6942=46...(8) HB THR 70 - H VAL 69 far 0 83 0 - 7.1-7.3 HA SER 24 - H VAL 69 far 0 98 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 9013 from nnoeabs.peaks (4.81, 8.18, 116.29 ppm; 3.61 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.51: HA THR 70 + H THR 30 OK 51 92 100 55 3.5-3.6 9019/915=47, 2337/4.0=14 HA ASN 34 - H THR 30 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 9014 from nnoeabs.peaks (4.76, 8.51, 117.93 ppm; 3.69 A increased from 3.47 A): 1 out of 3 assignments used, quality = 0.58: HB THR 70 + H GLU 72 OK 58 100 100 58 3.4-3.5 4.4/6968=40, 2.1/8647=27 HA THR 70 - H GLU 72 far 0 60 0 - 4.6-4.8 HA LEU 29 - H GLU 72 far 0 92 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 9044 from nnoeabs.peaks (2.16, 6.81, 112.35 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 83 + HE21 GLN 83 OK 97 97 100 100 2.0-4.6 4.6=100 HB3 GLN 83 + HE21 GLN 83 OK 97 97 100 100 2.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 9050 from nnoeabs.peaks (1.43, 8.21, 120.81 ppm; 6.50 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 39 + H LEU 20 OK 97 97 100 100 4.7-5.0 7443/420=97...(9) HB3 ARG 16 + H LEU 20 OK 70 73 100 96 5.8-6.4 3.0/7316=64, 7300/4.7=51...(7) HG LEU 35 - H LEU 20 far 0 97 0 - 8.0-8.3 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 - 6.7-20.3 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 - 9.1-20.6 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 1 assignment used, quality = 1.00: * HA HIS 3 + HB3 HIS 3 OK 100 100 100 100 2.4-3.0 3.0=100 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 3.0-3.9 3.0=100 HB2 ARG 16 - HD2 PRO 11 poor 15 73 20 - 5.1-6.6 HG3 GLU 49 - HD2 PRO 11 far 0 78 0 - 7.4-11.2 HB3 MET 42 - HD2 PRO 11 far 0 65 0 - 8.2-11.6 HB VAL 50 - HD2 PRO 11 far 0 68 0 - 8.8-9.5 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 4 assignments used, quality = 1.00: * HB3 PRO 11 + HD2 PRO 11 OK 100 100 100 100 3.9-4.0 3.0=100 QE MET 42 - HD2 PRO 11 far 0 87 0 - 8.0-8.9 HB2 HIS 4 - HD2 PRO 11 far 0 83 0 - 8.9-22.2 HB2 PRO 43 - HD2 PRO 11 far 0 85 0 - 9.1-13.2 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 2.3-2.7 2.3=100 HB3 GLU 49 - HD2 PRO 11 far 0 100 0 - 7.4-9.1 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 3 assignments used, quality = 1.00: * HG3 PRO 11 + HD2 PRO 11 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 HIS 4 - HD2 PRO 11 far 0 63 0 - 7.4-20.8 QE MET 82 - HD2 PRO 11 far 0 71 0 - 8.0-10.0 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 2 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 - 6.1-9.4 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 3.0-3.9 3.0=100 HB2 ARG 16 + HD3 PRO 11 OK 57 73 90 87 4.3-6.1 ~8566=38, 66/2.3=34...(6) HB3 MET 42 - HD3 PRO 11 far 0 65 0 - 6.9-11.2 HG3 GLU 49 - HD3 PRO 11 far 0 78 0 - 7.4-10.8 HB VAL 50 - HD3 PRO 11 far 0 68 0 - 9.0-9.9 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 3 assignments used, quality = 1.00: * HB3 PRO 11 + HD3 PRO 11 OK 100 100 100 100 3.9-4.0 3.0=100 QE MET 42 - HD3 PRO 11 far 0 87 0 - 7.3-8.7 HB2 PRO 43 - HD3 PRO 11 far 0 85 0 - 8.1-11.5 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 2.3-2.7 2.3=100 HB3 GLU 49 - HD3 PRO 11 far 0 100 0 - 7.5-8.8 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 5 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 - 7.5-9.1 HB3 HIS 4 - HD3 PRO 11 far 0 63 0 - 8.8-20.8 HG3 PRO 43 - HD3 PRO 11 far 0 99 0 - 9.3-12.0 HG2 GLU 13 - HD3 PRO 11 far 0 83 0 - 9.6-11.8 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 2 assignments used, quality = 1.00: * HD2 PRO 11 + HD3 PRO 11 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 39 - HD3 PRO 11 far 0 95 0 - 9.4-11.2 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 4 assignments used, quality = 1.00: * HB2 PRO 11 + HA PRO 11 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 16 - HA PRO 11 far 0 73 0 - 4.6-5.1 HB3 MET 42 - HA PRO 11 far 0 65 0 - 9.3-12.5 HB VAL 50 - HA PRO 11 far 0 68 0 - 9.7-11.1 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 2 assignments used, quality = 1.00: * HB3 PRO 11 + HA PRO 11 OK 100 100 100 100 2.7-2.7 2.3=100 QE MET 42 - HA PRO 11 far 0 87 0 - 9.1-10.1 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 4.0-4.0 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 3.9-3.9 3.8=100 HG2 GLU 13 - HA PRO 11 far 0 83 0 - 9.3-9.8 HB3 HIS 4 - HA PRO 11 far 0 63 0 - 9.6-22.2 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 - 9.9-11.6 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 2 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 - 8.8-11.4 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 2.2-2.3 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 2.3-2.3 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 9 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 73 85 100 86 2.2-3.0 3.0=78, 6962/6964=18...(6) QE MET 42 - HB VAL 78 far 0 45 0 - 4.8-5.4 HB3 GLU 72 - HG2 GLN 71 far 0 80 0 - 5.4-6.5 HB ILE 33 - HG2 GLN 71 far 0 84 0 - 6.7-8.0 QE MET 42 - HB2 PRO 11 far 0 87 0 - 7.7-9.0 HB3 LYS 84 - HB VAL 78 far 0 46 0 - 8.2-13.7 HB2 HIS 4 - HB2 PRO 11 far 0 83 0 - 8.8-24.0 HB2 PRO 43 - HB VAL 78 far 0 43 0 - 9.5-11.0 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 2.3-2.3 2.3=100 QE MET 76 - HB VAL 78 far 0 58 0 - 7.1-7.7 HB2 LYS 84 - HB VAL 78 far 0 55 0 - 8.0-13.3 HB3 GLU 49 - HB2 PRO 11 far 0 100 0 - 8.2-10.6 HB3 GLU 49 - HB VAL 78 far 0 58 0 - 9.0-9.9 QE MET 76 - HG2 GLN 71 far 0 89 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 45 from cnoeabs.peaks (1.95, 2.25, 31.60 ppm; 3.54 A): 1 out of 15 assignments used, quality = 1.00: * HG3 PRO 11 + HB2 PRO 11 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 GLU 75 - HG2 GLN 71 poor 18 77 30 80 2.7-6.1 1.8/8784=36, ~9008=35...(7) HB2 GLU 75 - HG2 GLN 71 far 6 60 10 - 3.0-5.6 HB2 GLU 75 - HB VAL 78 far 0 36 0 - 4.8-5.6 HB VAL 81 - HB VAL 78 far 0 49 0 - 5.4-5.6 HG2 GLU 75 - HB VAL 78 far 0 47 0 - 5.8-7.2 HB3 LYS 80 - HB VAL 78 far 0 58 0 - 6.5-6.9 QE MET 82 - HB VAL 78 far 0 34 0 - 6.8-7.4 HB2 GLU 56 - HB VAL 78 far 0 31 0 - 7.5-7.9 HB3 HIS 4 - HB2 PRO 11 far 0 63 0 - 7.7-23.0 HG3 PRO 43 - HB VAL 78 far 0 56 0 - 8.5-9.6 HB3 ARG 36 - HG2 GLN 71 far 0 63 0 - 8.7-10.5 HB VAL 69 - HG2 GLN 71 far 0 88 0 - 8.8-10.2 QE MET 82 - HB2 PRO 11 far 0 71 0 - 9.6-11.4 HG2 GLU 13 - HB2 PRO 11 far 0 83 0 - 9.6-10.5 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 3.0-3.9 3.0=100 HA GLU 75 + HB VAL 78 OK 53 53 100 99 3.3-3.6 2489=82, 8785/2.1=71...(9) HA GLU 75 - HG2 GLN 71 far 0 84 0 - 5.0-6.6 HA ALA 39 - HB VAL 78 far 0 51 0 - 6.0-6.4 HA VAL 81 - HB VAL 78 far 0 45 0 - 7.8-8.1 HA ILE 19 - HB2 PRO 11 far 0 78 0 - 8.3-9.7 HA ALA 39 - HG2 GLN 71 far 0 81 0 - 9.7-12.0 HA ALA 39 - HB2 PRO 11 far 0 95 0 - 9.8-11.4 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 7 assignments used, quality = 1.00: * HD3 PRO 11 + HB2 PRO 11 OK 100 100 100 100 3.0-3.9 3.0=100 HA ILE 33 + HG2 GLN 71 OK 76 90 85 99 4.5-5.6 7721/3.0=76, 7720/1.8=67...(7) HA ALA 79 + HB VAL 78 OK 58 58 100 100 4.1-4.4 8851/2.1=85, 3.0/7107=77...(11) HA PHE 74 - HB VAL 78 far 0 58 0 - 6.0-6.8 HA PHE 74 - HG2 GLN 71 far 0 90 0 - 6.4-8.5 HA2 GLY 32 - HG2 GLN 71 far 0 88 0 - 8.3-9.7 HA3 GLY 44 - HB2 PRO 11 far 0 83 0 - 8.8-11.3 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 3.7-4.4 4.3=100 H LEU 35 - HG2 GLN 71 far 0 88 0 - 6.6-8.5 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 2.7-2.7 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): 2 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 OK 46 73 100 63 2.3-2.9 3.0/8566=19, 4.1/7290=17...(9) HB3 MET 42 - HB3 PRO 11 far 0 65 0 - 7.1-10.1 HB VAL 50 - HB3 PRO 11 far 0 68 0 - 7.3-8.7 HG3 GLU 49 - HB3 PRO 11 far 0 78 0 - 8.9-11.5 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 2.7-2.7 2.3=100 HB3 GLU 49 - HB3 PRO 11 far 0 100 0 - 7.8-10.7 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 2.3-2.3 2.3=100 HG2 GLU 13 - HB3 PRO 11 far 0 83 0 - 7.9-8.9 HB3 HIS 4 - HB3 PRO 11 far 0 63 0 - 9.0-24.1 QE MET 82 - HB3 PRO 11 far 0 71 0 - 9.3-11.0 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 3.9-4.0 3.0=100 HA ILE 19 - HB3 PRO 11 far 0 78 0 - 8.2-9.1 HA ALA 39 - HB3 PRO 11 far 0 95 0 - 8.2-10.0 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 2 assignments used, quality = 1.00: * HD3 PRO 11 + HB3 PRO 11 OK 100 100 100 100 3.9-4.0 3.0=100 HA3 GLY 44 - HB3 PRO 11 far 0 83 0 - 8.4-10.8 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 3.0-4.0 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 4.0-4.0 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 2.3-2.3 2.3=100 HB2 ARG 16 + HG2 PRO 11 OK 55 73 95 78 3.4-5.1 50/2.3=28, 66/1.8=26...(8) HB VAL 50 - HG2 PRO 11 far 0 68 0 - 6.7-7.4 HB3 MET 42 - HG2 PRO 11 far 0 65 0 - 6.7-9.8 HG3 GLU 49 - HG2 PRO 11 far 0 78 0 - 6.8-9.7 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 6 assignments used, quality = 1.00: * HB3 PRO 11 + HG2 PRO 11 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 ARG 25 + HG3 ARG 25 OK 40 41 100 98 2.4-3.0 2.9=95, 3.0/632=17...(16) HB2 ARG 25 + HG2 ARG 25 OK 37 37 100 98 2.3-3.0 2.9=95, 3.0/632=17...(16) QE MET 42 - HG2 PRO 11 far 0 87 0 - 6.4-7.2 HB2 HIS 4 - HG2 PRO 11 far 0 83 0 - 8.6-23.7 HB2 PRO 43 - HG2 PRO 11 far 0 85 0 - 9.7-12.8 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 6 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...(16) HB2 ARG 25 + HG2 ARG 25 OK 39 39 100 99 2.3-3.0 2.9=97, 3.0/632=17...(16) HB3 HIS 4 - HG2 PRO 11 far 0 63 0 - 7.1-22.7 QE MET 82 - HG2 PRO 11 far 0 71 0 - 7.6-9.5 HG2 GLU 13 - HG2 PRO 11 far 0 83 0 - 9.6-11.3 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 2.3-2.7 2.3=100 HA ILE 19 - HG2 ARG 25 far 0 51 0 - 7.2-10.4 HA ILE 19 - HG3 ARG 25 far 0 55 0 - 7.2-10.3 HA ILE 19 - HG2 PRO 11 far 0 78 0 - 8.7-9.8 HA ALA 39 - HG2 PRO 11 far 0 95 0 - 9.0-9.9 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 2.3-2.7 2.3=100 HA3 GLY 44 - HG2 PRO 11 far 0 83 0 - 7.2-9.5 HA ALA 48 - HG2 PRO 11 far 0 97 0 - 8.5-9.8 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 3.9-3.9 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 3.0-3.0 2.3=100 HB2 ARG 16 + HG3 PRO 11 OK 59 73 100 80 2.1-4.1 50/2.3=29, 58/1.8=28...(8) HB3 MET 42 - HG3 PRO 11 far 0 65 0 - 5.7-9.0 HG3 GLU 49 - HG3 PRO 11 far 0 78 0 - 7.1-10.0 HB VAL 50 - HG3 PRO 11 far 0 68 0 - 7.3-8.2 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 3 assignments used, quality = 1.00: * HB3 PRO 11 + HG3 PRO 11 OK 100 100 100 100 2.3-2.3 2.3=100 QE MET 42 - HG3 PRO 11 far 0 87 0 - 6.2-7.0 HB2 PRO 43 - HG3 PRO 11 far 0 85 0 - 8.2-11.4 Violated in 0 structures by 0.00 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 - 6.3-8.8 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 - 8.0-8.8 HA ILE 19 - HG3 PRO 11 far 0 78 0 - 9.2-10.5 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 0 83 0 - 6.2-8.6 HA ALA 48 - HG3 PRO 11 far 0 97 0 - 9.7-11.0 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 2.8-2.9 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 2.6-3.0 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 2.3-2.7 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 2.4-2.6 3.6=100 Violated in 0 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 4.4-4.7 6078/81=92, 6069/79=80...(6) 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 3.8-4.1 7251/3.0=72, 6078/80=39...(6) Violated in 3 structures by 0.00 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 2.3-3.6 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 2.6-3.0 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 3.4-4.1 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 1.9-3.7 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 2.1-3.6 4.0=100 H VAL 69 + HB2 ASN 28 OK 88 89 100 99 3.2-3.5 8628=87, 6936/8598=69...(8) 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 2.3-2.7 3.0=100 HA ARG 66 - HB2 ASN 28 far 0 92 0 - 7.0-7.8 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 - 7.8-10.7 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): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.2-3.5 3.5=100 HD21 ASN 28 + HB2 ASN 28 OK 50 50 100 100 3.5-3.7 3.5=100 HD2 HIS 68 - HB2 ASN 28 far 9 91 10 - 4.0-7.4 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 2.2-4.0 3.5=100 H MET 27 - HB2 ASN 28 far 0 86 0 - 6.7-7.4 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 1.9-4.0 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 2.8-2.8 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 7 assignments used, quality = 1.00: * HB2 GLU 13 + HA GLU 13 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 GLU 13 + HA GLU 13 OK 96 97 100 99 2.5-3.5 4.1=65, 120/2.9=38...(19) HB3 GLU 14 - HA GLU 13 far 0 65 0 - 5.6-6.6 HB2 GLU 14 - HA GLU 13 far 0 96 0 - 6.0-6.6 HG12 ILE 19 - HA GLU 13 far 0 100 0 - 7.9-9.1 HB2 LEU 20 - HA GLU 13 far 0 89 0 - 8.5-9.3 HB ILE 19 - HA GLU 13 far 0 100 0 - 8.9-9.3 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 3.0-3.0 3.0=100 HG3 GLU 13 + HA GLU 13 OK 91 92 100 99 2.5-3.7 4.1=65, 1.8/100=36...(17) HB3 PRO 43 - HA GLU 13 far 0 97 0 - 7.7-11.7 HB ILE 38 - HA GLU 13 far 0 83 0 - 8.9-10.0 HB2 LEU 41 - HA GLU 13 far 0 71 0 - 9.4-10.7 HG2 PRO 43 - HA GLU 13 far 0 73 0 - 9.7-12.1 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 7 assignments used, quality = 1.00: * HG2 GLU 13 + HA GLU 13 OK 100 100 100 100 2.5-3.5 4.1=70, 120/2.9=42...(19) HB2 GLU 13 + HA GLU 13 OK 97 97 100 100 2.4-2.5 3.0=100 HG3 PRO 11 - HA GLU 13 far 0 83 0 - 5.7-6.7 HB2 GLU 14 - HA GLU 13 far 0 76 0 - 6.0-6.6 HG12 ILE 19 - HA GLU 13 far 0 93 0 - 7.9-9.1 HB2 LEU 20 - HA GLU 13 far 0 63 0 - 8.5-9.3 HB ILE 19 - HA GLU 13 far 0 95 0 - 8.9-9.3 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 2.5-3.7 4.1=71, 1.8/100=38...(17) HB3 GLU 13 + HA GLU 13 OK 92 92 100 100 3.0-3.0 3.0=100 HB3 PRO 43 - HA GLU 13 far 0 100 0 - 7.7-11.7 HG2 PRO 43 - HA GLU 13 far 0 98 0 - 9.7-12.1 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 - 6.4-6.6 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 3.6-3.9 6083=100, 6090/104=68...(11) 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 4 assignments used, quality = 0.99: * HB2 ARG 16 + HA GLU 13 OK 99 100 100 99 3.3-4.3 195=72, 3.5/8957=51...(7) HG2 GLU 40 - HA GLU 13 far 12 83 15 - 4.8-7.9 HB2 GLU 40 - HA GLU 13 far 0 83 0 - 6.7-8.0 HB2 PRO 11 - HA GLU 13 far 0 73 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 105 from cnoeabs.peaks (1.45, 3.56, 61.09 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 39 + HA GLU 13 OK 91 93 100 98 3.4-4.4 7928=64, 7260/4.1=43...(12) ! HB3 ARG 16 - HA GLU 13 far 0 100 0 - 4.9-5.4 QB ALA 45 - HA GLU 13 far 0 98 0 - 6.9-8.2 Violated in 1 structures by 0.01 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 2.4-2.7 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 2.4-2.5 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 7 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 86 92 100 93 2.2-2.4 3.0=70, ~123=16, ~117=16...(15) HB3 PRO 43 - HB2 GLU 13 far 0 97 0 - 7.3-11.8 HB3 ARG 65 - HB2 ARG 63 far 0 64 0 - 8.5-9.0 HB3 ARG 65 - HB3 ARG 63 far 0 64 0 - 9.0-9.3 HG2 PRO 43 - HB2 GLU 13 far 0 73 0 - 9.4-12.4 HB ILE 38 - HB2 GLU 13 far 0 83 0 - 9.9-10.9 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 94 100 100 94 2.2-2.4 3.0=70, ~123=16, ~117=16...(15) HB3 GLU 13 + HB2 GLU 13 OK 92 92 100 100 1.8-1.8 1.8=100 HB3 PRO 43 - HB2 GLU 13 far 0 100 0 - 7.3-11.8 HB3 ARG 65 - HB2 ARG 63 far 0 94 0 - 8.5-9.0 HB3 ARG 65 - HB3 ARG 63 far 0 94 0 - 9.0-9.3 HG2 PRO 43 - HB2 GLU 13 far 0 98 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (8.09, 1.98, 29.91 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 14 + HB2 GLU 13 OK 100 100 100 100 3.7-4.0 6059/1.8=87, 4.4=84...(12) H ARG 65 - HB2 ARG 63 far 0 94 0 - 5.4-5.5 H ARG 65 - HB3 ARG 63 far 0 94 0 - 5.5-5.6 H ASP 18 - HB2 GLU 13 far 0 95 0 - 8.3-8.5 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 2.4-2.7 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 3.0-3.0 3.0=100 HA VAL 53 - HB2 MET 82 far 0 99 0 - 8.0-9.5 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 6 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 2.3-2.9 3.0=69, 120/6046=17...(13) HG3 PRO 43 - HB2 MET 82 far 0 70 0 - 4.0-6.0 HB3 GLU 14 - HB3 GLU 13 far 0 65 0 - 4.1-5.6 HB2 GLU 14 - HB3 GLU 13 far 0 96 0 - 4.5-5.7 HB2 GLU 75 - HB2 MET 82 far 0 97 0 - 9.6-12.2 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 7 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 95 100 100 95 2.3-2.9 3.0=76, 120/6046=19...(13) HG3 PRO 43 - HB2 MET 82 far 0 92 0 - 4.0-6.0 HB2 GLU 14 - HB3 GLU 13 far 0 76 0 - 4.5-5.7 HB3 LYS 80 - HB2 MET 82 far 0 70 0 - 6.8-8.7 HG3 PRO 11 - HB3 GLU 13 far 0 83 0 - 8.3-9.1 HB2 GLU 75 - HB2 MET 82 far 0 98 0 - 9.6-12.2 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 2.3-2.6 4.4=100 H ASP 18 - HB3 GLU 13 far 0 95 0 - 7.5-7.9 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 4.4-4.5 6045/3.0=84, 6046/3.0=83...(10) 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 2.5-3.5 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 5 assignments used, quality = 1.00: * HB3 GLU 13 + HG2 GLU 13 OK 96 100 100 96 2.3-2.9 3.0=80, 6046/120=20...(13) HG3 GLU 13 + HG2 GLU 13 OK 92 92 100 100 1.8-1.8 1.8=100 HB ILE 38 - HG2 GLU 13 far 0 83 0 - 7.7-9.1 HB2 LEU 41 - HG2 GLU 13 far 0 71 0 - 9.1-11.2 HB3 PRO 43 - HG2 GLU 13 far 0 97 0 - 9.1-14.2 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 3 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 96 2.3-2.9 3.0=79, 6048/120=19...(13) HB3 PRO 43 - HG2 GLU 13 far 0 100 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 126 from cnoeabs.peaks (8.09, 1.97, 36.81 ppm; 5.89 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 14 + HG2 GLU 13 OK 100 100 100 100 3.2-4.1 6059/3.0=98, 133/1.8=96...(12) H ASP 18 + HG2 GLU 13 OK 22 95 30 77 6.4-7.0 6130/7324=63...(4) 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 4.4-4.6 6045/3.0=90, 6046/3.0=89...(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 2.5-3.7 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 6 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 2.2-2.4 3.0=74, ~123=17, ~117=17...(15) HB2 GLU 14 - HG3 GLU 13 far 0 96 0 - 6.1-7.3 HB3 GLU 14 - HG3 GLU 13 far 0 65 0 - 6.2-7.2 HB2 LEU 20 - HG3 GLU 13 far 0 89 0 - 8.7-10.0 HG3 PRO 43 - HG3 GLU 13 far 0 73 0 - 9.9-13.5 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 6 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 2.2-2.4 3.0=79, ~123=18, ~117=18...(15) HB2 GLU 14 - HG3 GLU 13 far 0 76 0 - 6.1-7.3 HG3 PRO 11 - HG3 GLU 13 far 0 83 0 - 8.3-10.0 HB2 LEU 20 - HG3 GLU 13 far 0 63 0 - 8.7-10.0 HG3 PRO 43 - HG3 GLU 13 far 0 95 0 - 9.9-13.5 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 4.4-4.8 6059/3.0=89, 112/3.0=82...(9) H ASP 18 - HG3 GLU 13 far 0 95 0 - 7.3-8.4 Violated in 0 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 2.8-2.8 3.0=100 H ASP 18 + HA GLU 14 OK 47 95 55 91 3.8-4.2 6127/143=43, 6120=40...(8) H GLU 14 - HA GLU 40 far 0 68 0 - 7.9-8.8 H ASP 18 - HA GLU 40 far 0 59 0 - 9.9-10.4 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): 3 out of 14 assignments used, quality = 1.00: * HB2 GLU 14 + HA GLU 14 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 14 + HA GLU 14 OK 92 92 100 100 2.4-3.0 3.0=100 HG2 GLU 13 + HA GLU 14 OK 45 76 80 73 3.3-4.3 6056/3.0=17, ~133=17...(12) HG2 GLU 13 - HA GLU 40 far 0 44 0 - 4.4-6.5 HB2 GLU 13 - HA GLU 40 far 0 61 0 - 4.6-5.9 HB2 GLU 13 - HA GLU 14 far 0 96 0 - 5.6-5.6 HG12 ILE 19 - HA GLU 14 far 0 98 0 - 7.3-8.2 HB2 LEU 20 - HA GLU 14 far 0 100 0 - 7.6-7.9 HB2 LYS 21 - HA GLU 14 far 0 97 0 - 8.1-9.2 HB ILE 19 - HA GLU 14 far 0 97 0 - 8.7-8.9 HB2 GLU 75 - HA GLU 40 far 0 51 0 - 9.3-10.9 HB2 LEU 20 - HA GLU 40 far 0 66 0 - 9.7-10.1 HB3 GLU 14 - HA GLU 40 far 0 57 0 - 9.9-11.4 HG2 GLU 75 - HA GLU 40 far 0 37 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 137 from cnoeabs.peaks (2.00, 3.89, 58.82 ppm; 3.02 A): 2 out of 10 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 2.3-3.0 3.0=100 HB2 GLU 13 - HA GLU 40 far 0 37 0 - 4.6-5.9 HB2 GLU 13 - HA GLU 14 far 0 65 0 - 5.6-5.6 HG12 ILE 19 - HA GLU 14 far 0 73 0 - 7.3-8.2 HB2 LEU 20 - HA GLU 14 far 0 97 0 - 7.6-7.9 HB2 LYS 21 - HA GLU 14 far 0 71 0 - 8.1-9.2 HB ILE 19 - HA GLU 14 far 0 71 0 - 8.7-8.9 HB2 LEU 20 - HA GLU 40 far 0 63 0 - 9.7-10.1 HB3 GLU 14 - HA GLU 40 far 0 68 0 - 9.9-11.4 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 2.7-3.8 4.0=68, 1.8/166=36...(26) * HG2 GLU 14 + HA GLU 14 OK 99 100 100 99 2.5-3.7 4.0=68, 1.8/166=36...(25) HG2 MET 42 - HA GLU 40 far 0 46 0 - 4.5-7.2 HG3 GLU 14 - HA GLU 40 far 0 68 0 - 8.9-12.0 HG2 GLU 14 - HA GLU 40 far 0 68 0 - 9.0-12.2 HG2 MET 42 - HA GLU 14 far 0 78 0 - 9.9-13.7 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 2.7-3.8 4.0=68, 1.8/166=36...(26) HG2 GLU 14 + HA GLU 14 OK 99 100 100 99 2.5-3.7 4.0=68, 1.8/166=36...(25) HG2 MET 42 - HA GLU 40 far 0 46 0 - 4.5-7.2 HG3 GLU 14 - HA GLU 40 far 0 68 0 - 8.9-12.0 HG2 GLU 14 - HA GLU 40 far 0 68 0 - 9.0-12.2 HG2 MET 42 - HA GLU 14 far 0 78 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 140 from cnoeabs.peaks (8.13, 3.89, 58.82 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 15 + HA GLU 14 OK 100 100 100 100 3.5-3.5 3.6=100 H ALA 39 - HA GLU 40 far 0 63 0 - 5.2-5.3 H ALA 39 - HA GLU 14 far 0 97 0 - 8.0-8.5 H ALA 15 - HA GLU 40 far 0 68 0 - 8.9-9.9 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 3.4-3.6 6100=91, 6113/143=57...(12) H ASP 18 + HA GLU 14 OK 67 73 100 92 3.8-4.2 4.1/143=44, 4.1/142=37...(8) H LEU 17 - HA GLU 40 far 0 68 0 - 7.4-8.1 H ASP 18 - HA GLU 40 far 0 42 0 - 9.9-10.4 Violated in 0 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 3.4-3.9 1.8/143=90, 262=87...(8) HB2 LEU 17 - HA GLU 40 far 0 68 0 - 6.7-7.0 QG2 VAL 53 - HA GLU 40 far 0 64 0 - 8.1-8.4 Violated in 0 structures by 0.00 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 2.2-2.5 271=56, 1.8/142=53...(10) HB3 LEU 17 - HA GLU 40 far 0 68 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 144 from cnoeabs.peaks (8.09, 1.99, 28.76 ppm; 3.35 A): 2 out of 6 assignments used, quality = 0.99: * H GLU 14 + HB2 GLU 14 OK 93 100 100 93 2.6-3.6 4.0=58, 6062/1.8=43...(10) H GLU 14 + HB3 GLU 14 OK 85 92 100 93 2.1-3.6 4.0=58, 6062/1.8=37...(10) H ASP 18 - HG12 ILE 19 far 5 90 5 - 3.8-4.3 H ASP 18 - HB2 GLU 14 far 0 95 0 - 4.9-6.0 H ASP 18 - HB3 GLU 14 far 0 83 0 - 4.9-6.3 H GLU 14 - HG12 ILE 19 far 0 98 0 - 8.3-9.4 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 7 assignments used, quality = 1.00: * HA GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.3-3.0 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 - 6.1-6.3 HA GLU 14 - HG12 ILE 19 far 0 98 0 - 7.3-8.2 HA GLU 40 - HB2 GLU 75 far 0 59 0 - 9.3-10.9 HB2 SER 46 - HG12 ILE 19 far 0 90 0 - 9.8-11.1 HA GLU 40 - HB3 GLU 14 far 0 66 0 - 9.9-11.4 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: HG3 GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.4-3.0 3.0=99, 159/3.0=20...(14) * 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 + HB3 GLU 14 OK 92 92 100 100 2.3-3.0 3.0=99, 166/3.0=20...(14) HG2 GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.3-3.0 3.0=99, 166/3.0=20...(14) HG2 MET 76 - HB2 GLU 75 far 0 84 0 - 6.6-7.5 HG3 GLU 14 - HG12 ILE 19 far 0 98 0 - 7.7-11.2 HG2 GLU 14 - HG12 ILE 19 far 0 98 0 - 8.1-10.7 HG2 MET 42 - HB2 GLU 75 far 0 59 0 - 8.9-10.7 HG2 MET 42 - HG12 ILE 19 far 0 74 0 - 9.8-12.6 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: * HG3 GLU 14 + HB2 GLU 14 OK 100 100 100 100 2.4-3.0 3.0=99, 159/3.0=20...(14) 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 + HB3 GLU 14 OK 92 92 100 100 2.3-3.0 3.0=99, 166/3.0=20...(14) HG2 GLU 14 + HB3 GLU 14 OK 92 92 100 100 2.3-3.0 3.0=99, 166/3.0=20...(14) HG2 MET 76 - HB2 GLU 75 far 0 84 0 - 6.6-7.5 HG3 GLU 14 - HG12 ILE 19 far 0 98 0 - 7.7-11.2 HG2 GLU 14 - HG12 ILE 19 far 0 98 0 - 8.1-10.7 HG2 MET 42 - HB2 GLU 75 far 0 59 0 - 8.9-10.7 HG2 MET 42 - HG12 ILE 19 far 0 74 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (8.13, 1.99, 28.76 ppm; 4.13 A increased from 3.48 A): 2 out of 7 assignments used, quality = 1.00: * H ALA 15 + HB2 GLU 14 OK 99 100 100 99 2.9-4.3 4.7=70, 6065/4.0=67...(11) H ALA 15 + HB3 GLU 14 OK 91 92 100 99 2.5-4.0 4.7=70, 6065/4.0=67...(11) H ALA 15 - HG12 ILE 19 far 0 98 0 - 6.5-7.3 H HIS 23 - HG12 ILE 19 far 0 98 0 - 6.6-6.9 H ALA 39 - HB2 GLU 75 far 0 79 0 - 6.8-8.8 H SER 24 - HG12 ILE 19 far 0 53 0 - 8.7-9.1 H ALA 39 - HG12 ILE 19 far 0 94 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 151 from cnoeabs.peaks (8.09, 2.00, 28.76 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.99: * H GLU 14 + HB3 GLU 14 OK 91 100 100 91 2.1-3.6 4.0=54, 6062/1.8=36...(10) H GLU 14 + HB2 GLU 14 OK 84 92 100 92 2.6-3.6 4.0=54, 6062/1.8=42...(10) H ASP 18 - HG12 ILE 19 far 3 64 5 - 3.8-4.3 H ASP 18 - HB2 GLU 14 far 0 83 0 - 4.9-6.0 H ASP 18 - HB3 GLU 14 far 0 95 0 - 4.9-6.3 H GLU 14 - HG12 ILE 19 far 0 73 0 - 8.3-9.4 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 6 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 2.3-3.0 3.0=100 HA LEU 20 - HG12 ILE 19 far 0 73 0 - 6.1-6.3 HA GLU 14 - HG12 ILE 19 far 0 73 0 - 7.3-8.2 HB2 SER 46 - HG12 ILE 19 far 0 64 0 - 9.8-11.1 HA GLU 40 - HB3 GLU 14 far 0 78 0 - 9.9-11.4 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 2.3-3.0 3.0=93, 166/3.0=19...(14) * HG2 GLU 14 + HB3 GLU 14 OK 99 100 100 99 2.3-3.0 3.0=93, 166/3.0=19...(14) HG3 GLU 14 + HB2 GLU 14 OK 91 92 100 99 2.4-3.0 3.0=93, 159/3.0=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 - HG12 ILE 19 far 0 73 0 - 7.7-11.2 HG2 GLU 14 - HG12 ILE 19 far 0 73 0 - 8.1-10.7 HG2 MET 42 - HG12 ILE 19 far 0 50 0 - 9.8-12.6 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 2.3-3.0 3.0=93, 166/3.0=19...(14) HG2 GLU 14 + HB3 GLU 14 OK 99 100 100 99 2.3-3.0 3.0=93, 166/3.0=19...(14) HG3 GLU 14 + HB2 GLU 14 OK 91 92 100 99 2.4-3.0 3.0=93, 159/3.0=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 - HG12 ILE 19 far 0 73 0 - 7.7-11.2 HG2 GLU 14 - HG12 ILE 19 far 0 73 0 - 8.1-10.7 HG2 MET 42 - HG12 ILE 19 far 0 50 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 157 from cnoeabs.peaks (8.13, 2.00, 28.76 ppm; 4.03 A increased from 3.40 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 15 + HB3 GLU 14 OK 99 100 100 99 2.5-4.0 4.7=65, 6065/4.0=64...(11) H ALA 15 + HB2 GLU 14 OK 91 92 100 99 2.9-4.3 4.7=65, 6065/4.0=64...(11) H ALA 15 - HG12 ILE 19 far 0 73 0 - 6.5-7.3 H HIS 23 - HG12 ILE 19 far 0 73 0 - 6.6-6.9 H SER 24 - HG12 ILE 19 far 0 35 0 - 8.7-9.1 H ALA 39 - HG12 ILE 19 far 0 68 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 158 from cnoeabs.peaks (8.09, 2.31, 35.94 ppm; 3.95 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: H GLU 14 + HG3 GLU 14 OK 98 100 100 98 2.0-4.4 5.0=50, 6062/3.0=40...(11) * H GLU 14 + HG2 GLU 14 OK 98 100 100 98 1.9-3.9 5.0=50, 6062/3.0=40...(11) H ASP 18 - HG3 GLU 14 poor 13 95 30 45 4.2-7.5 6120/4.0=37...(3) H ASP 18 - HG2 GLU 14 far 0 95 0 - 5.1-7.1 Violated in 0 structures by 0.00 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 2.7-3.8 4.0=68, 139/1.8=36...(26) * HA GLU 14 + HG2 GLU 14 OK 99 100 100 99 2.5-3.7 4.0=68, 139/1.8=36...(25) HA GLU 40 - HG3 GLU 14 far 0 78 0 - 8.9-12.0 HA GLU 40 - HG2 GLU 14 far 0 78 0 - 9.0-12.2 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 16 assignments used, quality = 1.00: HB2 GLU 14 + HG3 GLU 14 OK 97 100 100 97 2.4-3.0 3.0=85, 3.0/159=18...(14) * HB2 GLU 14 + HG2 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 2.3-3.0 3.0=85, 3.0/159=18...(14) HB3 GLU 14 + HG2 GLU 14 OK 89 92 100 97 2.3-3.0 3.0=85, 3.0/159=18...(14) HG2 GLU 13 - HG3 GLU 14 far 4 76 5 - 3.3-7.1 HG2 GLU 13 - HG2 GLU 14 far 0 76 0 - 3.5-7.4 HB2 GLU 13 - HG2 GLU 14 far 0 96 0 - 4.7-7.8 HB2 GLU 13 - HG3 GLU 14 far 0 96 0 - 4.8-8.1 HG12 ILE 19 - HG3 GLU 14 far 0 98 0 - 7.7-11.2 HB2 LYS 21 - HG3 GLU 14 far 0 97 0 - 7.7-12.4 HG12 ILE 19 - HG2 GLU 14 far 0 98 0 - 8.1-10.7 HB2 LEU 20 - HG3 GLU 14 far 0 100 0 - 8.9-11.6 HB ILE 19 - HG3 GLU 14 far 0 97 0 - 9.2-12.4 HB2 LYS 21 - HG2 GLU 14 far 0 97 0 - 9.3-12.2 HB ILE 19 - HG2 GLU 14 far 0 97 0 - 9.9-12.1 HB2 LEU 20 - HG2 GLU 14 far 0 100 0 - 9.9-11.2 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 14 assignments used, quality = 1.00: HB3 GLU 14 + HG3 GLU 14 OK 95 100 100 95 2.3-3.0 3.0=78, 3.0/159=17...(14) * HB3 GLU 14 + HG2 GLU 14 OK 95 100 100 95 2.3-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 14 + HG3 GLU 14 OK 87 92 100 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 13 - HG2 GLU 14 far 0 65 0 - 4.7-7.8 HB2 GLU 13 - HG3 GLU 14 far 0 65 0 - 4.8-8.1 HG12 ILE 19 - HG3 GLU 14 far 0 73 0 - 7.7-11.2 HB2 LYS 21 - HG3 GLU 14 far 0 71 0 - 7.7-12.4 HG12 ILE 19 - HG2 GLU 14 far 0 73 0 - 8.1-10.7 HB2 LEU 20 - HG3 GLU 14 far 0 97 0 - 8.9-11.6 HB ILE 19 - HG3 GLU 14 far 0 71 0 - 9.2-12.4 HB2 LYS 21 - HG2 GLU 14 far 0 71 0 - 9.3-12.2 HB ILE 19 - HG2 GLU 14 far 0 71 0 - 9.9-12.1 HB2 LEU 20 - HG2 GLU 14 far 0 97 0 - 9.9-11.2 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; 4.18 A increased from 3.94 A): 2 out of 4 assignments used, quality = 0.96: H ALA 15 + HG3 GLU 14 OK 87 100 90 97 1.9-5.0 6065/5.0=50, 6075=46...(9) * H ALA 15 + HG2 GLU 14 OK 68 100 70 97 3.0-5.0 6065/5.0=50, 6075=46...(9) H ALA 39 - HG2 GLU 14 far 0 97 0 - 9.5-12.0 H ALA 39 - HG3 GLU 14 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 165 from cnoeabs.peaks (8.09, 2.31, 35.94 ppm; 3.95 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 14 + HG3 GLU 14 OK 98 100 100 98 2.0-4.4 5.0=50, 6062/3.0=40...(11) H GLU 14 + HG2 GLU 14 OK 98 100 100 98 1.9-3.9 5.0=50, 6062/3.0=40...(11) H ASP 18 - HG3 GLU 14 poor 13 95 30 45 4.2-7.5 6120/4.0=37...(3) H ASP 18 - HG2 GLU 14 far 0 95 0 - 5.1-7.1 Violated in 0 structures by 0.00 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 2.7-3.8 4.0=68, 139/1.8=36...(26) HA GLU 14 + HG2 GLU 14 OK 99 100 100 99 2.5-3.7 4.0=68, 139/1.8=36...(25) HA GLU 40 - HG3 GLU 14 far 0 78 0 - 8.9-12.0 HA GLU 40 - HG2 GLU 14 far 0 78 0 - 9.0-12.2 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 16 assignments used, quality = 1.00: * HB2 GLU 14 + HG3 GLU 14 OK 97 100 100 97 2.4-3.0 3.0=85, 3.0/159=18...(14) HB2 GLU 14 + HG2 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 2.3-3.0 3.0=85, 3.0/159=18...(14) HB3 GLU 14 + HG2 GLU 14 OK 89 92 100 97 2.3-3.0 3.0=85, 3.0/159=18...(14) HG2 GLU 13 - HG3 GLU 14 far 4 76 5 - 3.3-7.1 HG2 GLU 13 - HG2 GLU 14 far 0 76 0 - 3.5-7.4 HB2 GLU 13 - HG2 GLU 14 far 0 96 0 - 4.7-7.8 HB2 GLU 13 - HG3 GLU 14 far 0 96 0 - 4.8-8.1 HG12 ILE 19 - HG3 GLU 14 far 0 98 0 - 7.7-11.2 HB2 LYS 21 - HG3 GLU 14 far 0 97 0 - 7.7-12.4 HG12 ILE 19 - HG2 GLU 14 far 0 98 0 - 8.1-10.7 HB2 LEU 20 - HG3 GLU 14 far 0 100 0 - 8.9-11.6 HB ILE 19 - HG3 GLU 14 far 0 97 0 - 9.2-12.4 HB2 LYS 21 - HG2 GLU 14 far 0 97 0 - 9.3-12.2 HB ILE 19 - HG2 GLU 14 far 0 97 0 - 9.9-12.1 HB2 LEU 20 - HG2 GLU 14 far 0 100 0 - 9.9-11.2 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 14 assignments used, quality = 1.00: * HB3 GLU 14 + HG3 GLU 14 OK 95 100 100 95 2.3-3.0 3.0=78, 3.0/159=17...(14) HB3 GLU 14 + HG2 GLU 14 OK 95 100 100 95 2.3-3.0 3.0=78, 3.0/159=17...(14) HB2 GLU 14 + HG3 GLU 14 OK 87 92 100 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 13 - HG2 GLU 14 far 0 65 0 - 4.7-7.8 HB2 GLU 13 - HG3 GLU 14 far 0 65 0 - 4.8-8.1 HG12 ILE 19 - HG3 GLU 14 far 0 73 0 - 7.7-11.2 HB2 LYS 21 - HG3 GLU 14 far 0 71 0 - 7.7-12.4 HG12 ILE 19 - HG2 GLU 14 far 0 73 0 - 8.1-10.7 HB2 LEU 20 - HG3 GLU 14 far 0 97 0 - 8.9-11.6 HB ILE 19 - HG3 GLU 14 far 0 71 0 - 9.2-12.4 HB2 LYS 21 - HG2 GLU 14 far 0 71 0 - 9.3-12.2 HB ILE 19 - HG2 GLU 14 far 0 71 0 - 9.9-12.1 HB2 LEU 20 - HG2 GLU 14 far 0 97 0 - 9.9-11.2 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; 4.18 A increased from 3.94 A): 2 out of 4 assignments used, quality = 0.96: * H ALA 15 + HG3 GLU 14 OK 87 100 90 97 1.9-5.0 6065/5.0=50, 6075=46...(9) H ALA 15 + HG2 GLU 14 OK 68 100 70 97 3.0-5.0 6065/5.0=50, 6075=46...(9) H ALA 39 - HG2 GLU 14 far 0 97 0 - 9.5-12.0 H ALA 39 - HG3 GLU 14 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 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 - 6.3-7.0 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): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + HA ALA 15 OK 99 100 100 99 3.6-3.7 6121=93, 6133/178=58...(7) H LEU 17 + HA ALA 15 OK 48 73 75 87 4.3-4.4 6101/3.0=41, 6096/3.6=38...(7) H GLU 14 - HA ALA 15 far 0 95 0 - 5.1-5.3 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 3.7-3.8 312=100, 1.8/178=88...(8) Violated in 0 structures by 0.00 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 3.2-3.4 318=97, 1.8/312=60...(8) Violated in 0 structures by 0.00 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 3.8-4.1 81=100, 3.0/7251=100...(6) 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 2 assignments used, quality = 1.00: * H ALA 15 + QB ALA 15 OK 100 100 100 100 2.1-2.2 2.9=100 H ALA 39 - QB ALA 15 far 0 97 0 - 9.6-10.2 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 2.3-2.6 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 59 63 100 93 4.0-4.3 7056/7034=39, 7052=31...(9) 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): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 16 + HA ARG 16 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 GLU 72 + HA GLU 72 OK 78 82 100 95 2.5-3.7 3.9=69, 2421/3.0=33...(10) HG2 GLN 71 + HA GLU 72 OK 68 87 90 87 3.2-4.3 2387/3.0=34, ~6992=23...(12) HB2 PRO 11 - HA ARG 16 poor 15 73 20 - 3.6-4.8 HB VAL 50 - HA ARG 16 far 0 100 0 - 5.5-6.1 HB VAL 78 - HA GLU 72 far 0 90 0 - 8.6-8.8 HG2 GLU 49 - HA ARG 16 far 0 71 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 187 from cnoeabs.peaks (1.45, 3.93, 60.30 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 16 + HA ARG 16 OK 100 100 100 100 2.2-2.4 3.0=100 QB ALA 39 - HA ARG 16 far 0 93 0 - 4.8-5.5 QB ALA 45 - HA ARG 16 far 0 98 0 - 6.1-6.8 QB ALA 79 - HA GLU 72 far 0 79 0 - 7.4-7.9 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 = 0.98: * HG2 ARG 16 + HA ARG 16 OK 97 100 100 97 3.4-3.8 4.0=75, 6092/3.0=51...(6) HB3 GLU 75 + HA GLU 72 OK 42 59 85 84 3.0-4.6 3.0/8771=37, 4.0/7034=37...(6) HB2 LEU 41 - HA GLU 72 far 0 56 0 - 9.3-10.0 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 3.1-4.1 4.0=100 HG13 ILE 19 + HA ARG 16 OK 70 71 100 100 3.8-4.5 1.8/2490=80, 2.1/7394=75...(12) HG12 ILE 33 - HA GLU 72 far 0 74 0 - 6.8-7.2 QG2 VAL 53 - HA ARG 16 far 0 68 0 - 8.3-9.0 QG2 VAL 53 - HA GLU 72 far 0 56 0 - 9.9-10.3 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 70 73 100 96 4.3-4.5 4.6/193=51, 6122/3.0=40...(10) H VAL 50 - HA ARG 16 far 0 100 0 - 6.6-7.5 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 1 assignment used, quality = 1.00: * H ILE 19 + HA ARG 16 OK 100 100 100 100 3.6-3.7 6150/7394=62, 335/334=58...(11) Violated in 0 structures by 0.00 A. Peak 194 from cnoeabs.peaks (1.98, 3.93, 60.30 ppm; 3.76 A increased from 3.34 A): 3 out of 11 assignments used, quality = 1.00: HG12 ILE 19 + HA ARG 16 OK 100 100 100 100 2.5-3.6 2490=96, 2.1/7394=68...(16) * HB ILE 19 + HA ARG 16 OK 99 100 100 99 3.8-4.1 334=70, 3.0/2490=56...(16) HG2 GLU 75 + HA GLU 72 OK 61 76 90 89 2.2-4.4 8771=43, 1.8/8772=43...(7) HB2 GLU 75 - HA GLU 72 far 9 87 10 - 4.2-4.6 HB2 LEU 20 - HA ARG 16 far 0 92 0 - 6.4-7.1 HG2 GLU 13 - HA ARG 16 far 0 95 0 - 7.3-8.4 HB3 GLU 14 - HA ARG 16 far 0 71 0 - 7.5-8.5 HB2 GLU 14 - HA ARG 16 far 0 97 0 - 7.8-8.6 HB2 GLU 13 - HA ARG 16 far 0 100 0 - 8.2-8.5 HB2 LYS 21 - HA ARG 16 far 0 100 0 - 8.7-9.4 HB3 HIS 4 - HA ARG 16 far 0 100 0 - 9.2-27.3 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 2 assignments used, quality = 1.00: * HA GLU 13 + HB2 ARG 16 OK 100 100 100 100 3.3-4.3 104=100, 8957/3.5=63...(7) HA VAL 53 - HB VAL 50 far 0 62 0 - 7.7-7.8 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 2.1-2.4 4.1=100 H ARG 16 - HB VAL 50 far 0 62 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (3.93, 2.22, 30.46 ppm; 4.65 A): 1 out of 8 assignments used, quality = 1.00: * HA ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 17 - HB2 ARG 16 far 4 87 5 - 5.0-5.6 HA ARG 16 - HB VAL 50 far 0 62 0 - 5.5-6.1 HA GLU 49 - HB VAL 50 far 0 40 0 - 5.8-5.9 HA LEU 17 - HB VAL 50 far 0 48 0 - 7.0-7.4 HB2 SER 46 - HB VAL 50 far 0 35 0 - 7.2-8.4 HA CYS 54 - HB VAL 50 far 0 38 0 - 7.7-8.1 HB2 SER 46 - HB2 ARG 16 far 0 68 0 - 7.9-10.2 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): 1 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 far 5 93 5 - 3.7-5.1 QB ALA 45 - HB2 ARG 16 far 0 98 0 - 5.1-6.1 HB3 ARG 16 - HB VAL 50 far 0 62 0 - 5.4-6.0 QB ALA 45 - HB VAL 50 far 0 58 0 - 5.6-5.9 QB ALA 39 - HB VAL 50 far 0 53 0 - 6.4-6.8 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 3 assignments used, quality = 1.00: * HG2 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 16 - HB VAL 50 far 0 62 0 - 6.1-7.9 HB2 LEU 41 - HB2 ARG 16 far 0 68 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 201 from cnoeabs.peaks (1.13, 2.22, 30.46 ppm; 4.64 A): 2 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 HG13 ILE 19 + HB VAL 50 OK 35 37 95 100 4.6-5.4 3.1/7387=71, 3.0/7388=61...(11) HG3 ARG 16 - HB VAL 50 far 0 62 0 - 5.3-8.6 QG2 VAL 53 - HB VAL 50 far 0 35 0 - 5.4-5.8 HG13 ILE 19 - HB2 ARG 16 far 0 71 0 - 6.7-7.1 QG2 VAL 53 - HB2 ARG 16 far 0 68 0 - 8.3-9.1 QG2 THR 55 - HB VAL 50 far 0 46 0 - 9.2-9.9 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 3 assignments used, quality = 1.00: * HD2 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.5-3.8 3.5=100 HD2 ARG 16 - HB VAL 50 far 0 62 0 - 6.6-7.7 HE2 LYS 26 - HB VAL 50 far 0 37 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (3.67, 2.22, 30.46 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 16 + HB2 ARG 16 OK 100 100 100 100 2.5-4.1 3.5=100 HA2 GLY 47 + HB VAL 50 OK 34 34 100 100 3.0-4.3 1.8/1574=79, 1568=65...(13) HD3 ARG 16 - HB VAL 50 far 0 62 0 - 5.9-8.3 HA2 GLY 47 - HB2 ARG 16 far 0 65 0 - 6.8-8.4 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 3.2-3.9 6105=100, 6107/3.0=72...(18) H VAL 50 + HB VAL 50 OK 62 62 100 100 2.5-2.6 3.9=100 H ASP 18 - HB2 ARG 16 far 0 73 0 - 5.5-5.9 H VAL 50 - HB2 ARG 16 far 0 100 0 - 7.3-8.1 H LEU 17 - HB VAL 50 far 0 62 0 - 7.9-8.3 H ASP 18 - HB VAL 50 far 0 38 0 - 8.2-8.6 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 4.9-5.4 104/1.8=99, 8957/3.5=79...(5) 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 3.2-3.6 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 4 assignments used, quality = 1.00: * HA ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.2-2.4 3.0=100 HA LEU 17 + HB3 ARG 16 OK 69 87 80 99 4.8-5.5 ~6105=48, 3.0/6106=37...(17) HB2 SER 46 - HB3 ARG 16 far 0 68 0 - 7.3-8.7 HA GLU 49 - HB3 ARG 16 far 0 76 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 208 from cnoeabs.peaks (2.22, 1.45, 30.46 ppm; 3.50 A): 1 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 far 4 73 5 - 3.8-5.4 HB VAL 50 - HB3 ARG 16 far 0 100 0 - 5.4-6.0 HG2 GLU 49 - HB3 ARG 16 far 0 71 0 - 7.5-10.0 HG2 GLU 40 - HB3 ARG 16 far 0 83 0 - 8.7-10.1 HB2 GLU 40 - HB3 ARG 16 far 0 83 0 - 9.3-10.2 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 2.5-3.0 3.0=100 HB2 LEU 41 - HB3 ARG 16 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (1.13, 1.45, 30.46 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.5-3.0 3.0=100 HG13 ILE 19 - HB3 ARG 16 far 0 71 0 - 5.9-6.3 QG2 VAL 53 - HB3 ARG 16 far 0 68 0 - 7.0-7.9 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 2.3-3.6 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): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 16 + HB3 ARG 16 OK 100 100 100 100 2.3-3.6 3.5=100 HA2 GLY 47 - HB3 ARG 16 far 10 65 15 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 214 from cnoeabs.peaks (8.05, 1.45, 30.46 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 17 + HB3 ARG 16 OK 100 100 100 100 4.1-4.2 4.3=100 H VAL 50 - HB3 ARG 16 far 0 100 0 - 5.6-6.5 H ASP 18 - HB3 ARG 16 far 0 73 0 - 5.8-6.1 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 2.8-4.0 6092=100, 6093/1.8=81...(8) H MET 76 + HB3 GLU 75 OK 41 41 100 100 2.6-3.9 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 9 assignments used, quality = 1.00: * HA ARG 16 + HG2 ARG 16 OK 100 100 100 100 3.4-3.8 4.0=100 HA LEU 17 + HG2 ARG 16 OK 86 87 100 99 2.8-3.3 3.0/6107=78, ~6108=48...(13) HA GLU 72 + HB3 GLU 75 OK 55 58 100 94 3.0-4.6 8771/3.0=52, 7034/4.0=51...(6) HA LYS 37 - HB3 GLU 75 far 0 61 0 - 7.3-10.1 HA LYS 37 - HG2 ARG 16 far 0 99 0 - 8.4-9.4 HA GLU 49 - HG2 ARG 16 far 0 76 0 - 9.7-11.8 HB2 SER 46 - HG2 ARG 16 far 0 68 0 - 9.7-11.2 HA CYS 54 - HG2 ARG 16 far 0 73 0 - 9.9-11.9 HA CYS 54 - HB3 GLU 75 far 0 39 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 217 from cnoeabs.peaks (2.22, 2.14, 28.98 ppm; 4.15 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 16 + HG2 ARG 16 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 71 + HB3 GLU 75 OK 37 59 75 83 3.9-5.5 8784/3.0=47, ~9008=37...(7) HB VAL 78 - HB3 GLU 75 far 0 62 0 - 4.8-6.0 HG2 GLU 72 - HB3 GLU 75 far 0 55 0 - 4.8-7.9 HB VAL 50 - HG2 ARG 16 far 0 100 0 - 6.1-7.9 HB2 PRO 11 - HG2 ARG 16 far 0 73 0 - 6.4-7.2 HG2 GLU 40 - HB3 GLU 75 far 0 46 0 - 6.9-13.4 HG2 GLU 40 - HG2 ARG 16 far 0 83 0 - 7.0-8.4 HB2 GLU 40 - HG2 ARG 16 far 0 83 0 - 7.5-8.5 HB2 GLU 40 - HB3 GLU 75 far 0 46 0 - 7.9-11.4 HG2 GLU 49 - HG2 ARG 16 far 0 71 0 - 8.6-12.2 HB VAL 78 - HG2 ARG 16 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (1.45, 2.14, 28.98 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 16 + HG2 ARG 16 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 39 + HG2 ARG 16 OK 93 93 100 99 1.9-3.1 7922/3.9=57...(11) QB ALA 79 - HB3 GLU 75 poor 16 53 30 - 5.2-6.7 QB ALA 45 - HG2 ARG 16 far 0 98 0 - 5.6-6.6 QB ALA 39 - HB3 GLU 75 far 0 54 0 - 8.2-10.2 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 HG12 ILE 33 - HB3 GLU 75 far 0 49 0 - 6.2-8.5 QG2 VAL 53 - HG2 ARG 16 far 0 68 0 - 6.9-8.5 HG13 ILE 19 - HG2 ARG 16 far 0 71 0 - 7.0-7.5 QG2 VAL 53 - HB3 GLU 75 far 0 36 0 - 7.4-8.5 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 far 0 42 0 - 7.4-10.1 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 0 65 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 224 from cnoeabs.peaks (8.73, 1.13, 28.98 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.5-4.3 5.0=100 H ARG 16 - HG13 ILE 19 far 0 54 0 - 6.1-7.0 H MET 76 - HG12 ILE 33 far 0 54 0 - 7.8-8.8 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 3.1-4.1 4.0=100 HA LEU 17 + HG3 ARG 16 OK 87 87 100 100 3.6-5.0 3.0/6108=85, ~6107=61...(12) HA ARG 16 + HG13 ILE 19 OK 54 54 100 100 3.8-4.5 2490/1.8=91, 7394/2.1=90...(12) HA LEU 17 - HG13 ILE 19 far 0 41 0 - 6.6-7.2 HA GLU 72 - HG12 ILE 33 far 0 75 0 - 6.8-7.2 HA LYS 37 - HG3 ARG 16 far 0 99 0 - 8.4-9.8 HA CYS 54 - HG12 ILE 33 far 0 52 0 - 8.7-9.3 HB2 SER 46 - HG13 ILE 19 far 0 30 0 - 8.8-11.0 HA LYS 37 - HG12 ILE 33 far 0 78 0 - 9.1-9.9 HA GLU 49 - HG3 ARG 16 far 0 76 0 - 9.2-12.4 HA CYS 54 - HG3 ARG 16 far 0 73 0 - 9.6-13.1 HB2 SER 46 - HG3 ARG 16 far 0 68 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 226 from cnoeabs.peaks (2.22, 1.13, 28.98 ppm; 4.42 A): 2 out of 13 assignments used, quality = 1.00: * HB2 ARG 16 + HG3 ARG 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 50 + HG13 ILE 19 OK 48 53 90 99 4.6-5.4 7387/3.1=61, 7388/3.0=54...(11) HG2 GLN 71 - HG12 ILE 33 poor 19 76 25 - 4.0-5.6 HB VAL 50 - HG3 ARG 16 far 0 100 0 - 5.3-8.6 HB2 PRO 11 - HG13 ILE 19 far 0 33 0 - 5.8-7.2 HG2 GLU 40 - HG3 ARG 16 far 0 83 0 - 6.2-9.0 HB2 PRO 11 - HG3 ARG 16 far 0 73 0 - 6.2-6.4 HB2 ARG 16 - HG13 ILE 19 far 0 54 0 - 6.7-7.1 HB2 GLU 40 - HG3 ARG 16 far 0 83 0 - 7.3-9.2 HG2 GLU 72 - HG12 ILE 33 far 0 71 0 - 7.7-10.0 HB VAL 78 - HG3 ARG 16 far 0 100 0 - 9.8-11.8 HG2 GLU 49 - HG3 ARG 16 far 0 71 0 - 9.9-12.3 HG2 GLU 49 - HG13 ILE 19 far 0 31 0 - 9.9-12.1 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 2.5-3.0 3.0=100 QB ALA 39 + HG3 ARG 16 OK 79 93 100 85 2.3-3.7 7922/3.9=26...(12) QB ALA 45 - HG3 ARG 16 far 0 98 0 - 5.4-6.8 HB3 ARG 16 - HG13 ILE 19 far 0 54 0 - 5.9-6.3 QB ALA 39 - HG13 ILE 19 far 0 46 0 - 7.3-7.9 QB ALA 45 - HG13 ILE 19 far 0 50 0 - 8.2-8.8 QB ALA 39 - HG12 ILE 33 far 0 70 0 - 8.6-9.2 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 HB3 GLU 75 - HG12 ILE 33 far 0 49 0 - 6.2-8.5 HG2 ARG 16 - HG13 ILE 19 far 0 54 0 - 7.0-7.5 HB2 LEU 41 - HG3 ARG 16 far 0 68 0 - 8.5-9.9 HB2 MET 27 - HG12 ILE 33 far 0 74 0 - 10.0-11.1 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 48 56 100 87 5.3-5.7 4.0/6405=63, 7763/4.2=49...(4) HD2 ARG 16 - HG13 ILE 19 far 0 54 0 - 8.3-9.3 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 27 28 95 98 4.4-5.4 ~8095=68, 8092/2.1=61...(9) HA2 GLY 47 - HG3 ARG 16 far 0 65 0 - 6.4-10.3 HD3 ARG 16 - HG13 ILE 19 far 0 54 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 232 from cnoeabs.peaks (8.05, 1.13, 28.98 ppm; 5.89 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 17 + HG3 ARG 16 OK 100 100 100 100 2.5-3.7 6108=100, 6107/1.8=100...(13) H ASP 18 + HG3 ARG 16 OK 71 73 100 97 5.0-6.0 4.5/6108=86...(4) H ASP 18 + HG13 ILE 19 OK 32 33 100 99 5.2-6.1 7357/1.8=73, 6141/4.8=60...(8) H VAL 50 - HG3 ARG 16 far 5 100 5 - 6.1-9.4 H LEU 17 - HG13 ILE 19 far 3 54 5 - 6.1-7.0 H VAL 50 - HG13 ILE 19 far 0 53 0 - 6.7-7.6 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 6 assignments used, quality = 1.00: * HA ARG 16 + HD2 ARG 16 OK 100 100 100 100 4.5-5.4 5.2=100 HA LEU 17 + HD2 ARG 16 OK 87 87 100 100 4.7-5.8 ~6107=79, ~6108=78...(13) HA LYS 37 - HD2 ARG 16 far 0 99 0 - 7.7-9.8 HB2 SER 46 - HD2 ARG 16 far 0 68 0 - 8.3-10.4 HA GLU 49 - HD2 ARG 16 far 0 76 0 - 8.5-10.3 HA CYS 54 - HD2 ARG 16 far 0 73 0 - 10.0-12.0 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 2.5-3.8 3.5=100 HG2 GLU 40 - HD2 ARG 16 far 0 83 0 - 6.0-8.5 HB2 PRO 11 - HD2 ARG 16 far 0 73 0 - 6.1-8.0 HB2 GLU 40 - HD2 ARG 16 far 0 83 0 - 6.3-8.1 HB VAL 50 - HD2 ARG 16 far 0 100 0 - 6.6-7.7 HG2 GLU 49 - HD2 ARG 16 far 0 71 0 - 7.4-10.3 HB VAL 78 - HD2 ARG 16 far 0 100 0 - 8.2-10.0 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 2.3-3.6 3.5=100 QB ALA 39 + HD2 ARG 16 OK 90 93 100 96 1.9-3.7 7922/2.9=52, 105/8957=37...(12) QB ALA 45 + HD2 ARG 16 OK 66 98 70 95 3.9-5.0 8064=57, 8072/8155=47...(8) 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 - 6.6-8.3 HB3 MET 82 - HD2 ARG 16 far 0 92 0 - 9.4-10.9 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 QG2 VAL 53 - HD2 ARG 16 far 0 68 0 - 5.7-7.1 HG13 ILE 19 - HD2 ARG 16 far 0 71 0 - 8.3-9.3 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 0 65 0 - 7.6-9.9 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 6 assignments used, quality = 1.00: * HA ARG 16 + HD3 ARG 16 OK 100 100 100 100 4.5-5.5 5.2=100 HA LEU 17 + HD3 ARG 16 OK 87 87 100 100 4.2-5.9 ~6107=79, ~6108=78...(14) HA LYS 37 - HD3 ARG 16 far 0 99 0 - 7.4-9.6 HA GLU 49 - HD3 ARG 16 far 0 76 0 - 8.3-10.7 HB2 SER 46 - HD3 ARG 16 far 0 68 0 - 8.6-10.9 HA CYS 54 - HD3 ARG 16 far 0 73 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 244 from cnoeabs.peaks (2.22, 3.67, 44.65 ppm; 6.09 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 16 + HD3 ARG 16 OK 100 100 100 100 2.5-4.1 3.5=100 HB2 PRO 11 - HD3 ARG 16 poor 18 73 25 - 6.2-8.3 HG2 GLU 40 - HD3 ARG 16 poor 10 83 60 21 5.2-8.1 7954/245=10, 7309/2.9=8, ~7309=2 HB VAL 50 - HD3 ARG 16 far 10 100 10 - 5.9-8.3 HB2 GLU 40 - HD3 ARG 16 lone 6 83 55 14 5.8-7.9 ~7309=5, 7937/245=4, 7309/2.9=3 HG2 GLU 49 - HD3 ARG 16 far 0 71 0 - 7.9-11.0 HB VAL 78 - HD3 ARG 16 far 0 100 0 - 8.0-10.6 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 2.3-3.6 3.5=100 QB ALA 39 + HD3 ARG 16 OK 91 93 100 97 1.9-3.6 7922/2.9=61, 227/3.0=37...(13) QB ALA 45 + HD3 ARG 16 OK 64 98 70 93 4.4-5.3 8064/1.8=66...(8) 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 - 6.4-8.3 HB3 MET 82 - HD3 ARG 16 far 0 92 0 - 9.4-11.4 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 QG2 VAL 53 - HD3 ARG 16 far 0 68 0 - 5.7-7.8 HG13 ILE 19 - HD3 ARG 16 far 0 71 0 - 7.9-9.6 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 2.8-2.8 3.0=100 H ASP 18 + HA LEU 17 OK 73 73 100 100 3.5-3.5 3.6=100 H VAL 50 - HA LEU 17 far 0 100 0 - 8.4-9.0 H LEU 17 - HA LYS 37 far 0 84 0 - 9.4-10.2 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 - 7.1-7.7 QG2 VAL 53 - HA LEU 17 far 0 98 0 - 7.7-8.0 QG2 VAL 53 - HA LYS 37 far 0 79 0 - 9.4-10.0 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 - 8.6-9.2 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 4 assignments used, quality = 1.00: * HG LEU 17 + HA LEU 17 OK 100 100 100 100 3.3-3.5 3.7=100 QB ALA 15 - HA LEU 17 far 0 92 0 - 6.5-6.6 QB ALA 45 - HA LEU 17 far 0 60 0 - 7.7-8.3 HG LEU 17 - HA LYS 37 far 0 84 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (0.74, 3.95, 57.76 ppm; 2.95 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 17 + HA LEU 17 OK 99 100 100 99 2.1-2.4 289=82, 8967/8964=33...(25) QD1 LEU 20 + HA LEU 17 OK 87 90 100 96 1.8-1.9 7446=51, 3.1/260=35...(21) QD2 LEU 20 - HA LEU 17 far 0 63 0 - 4.2-4.4 QG2 ILE 38 - HA LEU 17 far 0 60 0 - 6.0-6.5 QG2 ILE 38 - HA LYS 37 far 0 44 0 - 6.1-6.1 QD1 LEU 17 - HA LYS 37 far 0 84 0 - 6.3-6.8 QD1 ILE 22 - HA LEU 17 far 0 78 0 - 6.9-7.6 QD1 LEU 20 - HA LYS 37 far 0 70 0 - 7.2-7.4 QD2 LEU 20 - HA LYS 37 far 0 46 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (0.85, 3.95, 57.76 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 17 + HA LEU 17 OK 100 100 100 100 3.9-4.0 3.9=100 QD2 LEU 41 - HA LYS 37 far 6 57 10 - 4.4-6.5 QD2 LEU 17 - HA LYS 37 far 0 84 0 - 6.1-6.8 QD2 LEU 41 - HA LEU 17 far 0 76 0 - 9.4-10.7 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 3.5-3.5 3.6=100 H LEU 17 + HA LEU 17 OK 73 73 100 100 2.8-2.8 3.0=100 H GLU 14 - HA LEU 17 far 0 95 0 - 7.0-7.2 H VAL 50 - HA LEU 17 far 0 81 0 - 8.4-9.0 H LEU 17 - HA LYS 37 far 0 54 0 - 9.4-10.2 H GLU 14 - HA LYS 37 far 0 75 0 - 9.8-10.9 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 3.3-3.4 6155=100, 387/260=60...(13) Violated in 0 structures by 0.00 A. Peak 260 from cnoeabs.peaks (2.00, 3.95, 57.76 ppm; 3.65 A): 1 out of 12 assignments used, quality = 0.99: * HB2 LEU 20 + HA LEU 17 OK 99 100 100 99 2.8-3.3 386=65, 3.1/7446=55...(18) HB ILE 19 - HA LEU 17 far 0 92 0 - 4.7-4.9 HG12 ILE 19 - HA LEU 17 far 0 93 0 - 4.9-5.9 HG2 GLU 13 - HA LEU 17 far 0 63 0 - 5.5-6.4 HG2 GLU 13 - HA LYS 37 far 0 46 0 - 6.0-7.5 HB2 LYS 21 - HA LEU 17 far 0 92 0 - 6.1-7.1 HB2 GLU 75 - HA LYS 37 far 0 54 0 - 6.7-8.7 HB2 GLU 14 - HA LEU 17 far 0 100 0 - 7.2-8.0 HB3 GLU 14 - HA LEU 17 far 0 97 0 - 7.2-8.1 HB2 GLU 13 - HA LYS 37 far 0 68 0 - 7.3-8.8 HB2 GLU 13 - HA LEU 17 far 0 89 0 - 7.6-8.1 HB2 LEU 20 - HA LYS 37 far 0 84 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 261 from cnoeabs.peaks (1.37, 3.95, 57.76 ppm; 3.93 A increased from 3.69 A): 2 out of 2 assignments used, quality = 0.87: HG3 LYS 37 + HA LYS 37 OK 78 78 100 100 2.3-3.7 4.0=92, 6473/3.0=44...(23) * HB3 LEU 20 + HA LEU 17 OK 40 100 40 100 4.4-4.8 1.8/260=82, 3.1/7446=63...(19) 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 3.4-3.9 142=100, 143/1.8=94...(8) HA GLU 40 - HB2 LEU 17 far 0 78 0 - 6.7-7.0 HA LEU 20 - HB2 LEU 17 far 0 100 0 - 7.5-7.7 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 2.7-3.0 6112=100, 6113/1.8=84...(11) H ASP 18 + HB2 LEU 17 OK 73 73 100 99 4.0-4.1 4.1=70, 6127/1.8=55...(13) 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 - 7.1-7.7 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 - 6.4-6.7 QB ALA 45 - HB2 LEU 17 far 0 60 0 - 8.5-9.3 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 2.3-2.5 3.1=100 QD1 LEU 20 + HB2 LEU 17 OK 89 90 100 99 3.2-3.6 7446/3.0=54...(20) QD2 LEU 20 - HB2 LEU 17 far 0 63 0 - 5.4-5.7 QG2 ILE 38 - HB2 LEU 17 far 0 60 0 - 6.6-7.1 QD1 ILE 22 - HB2 LEU 17 far 0 78 0 - 8.2-8.9 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 2.2-2.4 3.1=100 QD2 LEU 41 - HB2 LEU 17 far 0 76 0 - 8.9-10.6 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 4.0-4.1 6127/1.8=78, 4.1=77...(13) H LEU 17 + HB2 LEU 17 OK 73 73 100 99 2.7-3.0 4.0=81, 6113/1.8=64...(11) H GLU 14 - HB2 LEU 17 far 0 95 0 - 5.3-5.8 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 2.2-2.5 143=100, 142/1.8=78...(10) HA GLU 40 - HB3 LEU 17 far 0 78 0 - 7.8-8.4 HA LEU 20 - HB3 LEU 17 far 0 100 0 - 7.9-8.1 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 2.2-2.3 6113=100, 6112/1.8=82...(14) H ASP 18 + HB3 LEU 17 OK 72 73 100 99 2.6-2.9 6127=73, 4.5/6113=39...(13) 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 - 5.6-5.7 HA LYS 37 - HB3 LEU 17 far 0 96 0 - 8.6-9.2 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 - 10.0-10.4 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 2.4-2.5 3.0=100 QB ALA 15 - HB3 LEU 17 far 0 92 0 - 5.5-5.7 QB ALA 45 - HB3 LEU 17 far 0 60 0 - 9.2-9.9 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 3.2-3.2 3.1=100 QD1 LEU 20 + HB3 LEU 17 OK 90 90 100 99 4.2-4.5 7446/3.0=61, 268/1.8=38...(19) QD2 LEU 20 - HB3 LEU 17 far 0 63 0 - 6.5-6.7 QD1 ILE 22 - HB3 LEU 17 far 0 78 0 - 7.4-8.1 QG2 ILE 38 - HB3 LEU 17 far 0 60 0 - 8.0-8.4 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 1 assignment used, quality = 1.00: * QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.3-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 279 from cnoeabs.peaks (8.07, 2.17, 40.84 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB3 LEU 17 OK 100 100 100 100 2.6-2.9 6127=100, 4.5/6113=42...(13) H LEU 17 + HB3 LEU 17 OK 73 73 100 99 2.2-2.3 4.0=79, 6112/1.8=62...(13) H GLU 14 - HB3 LEU 17 far 0 95 0 - 4.5-4.9 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 4.1-4.4 6113/3.0=92, 6112/3.0=91...(9) H ASP 18 + HG LEU 17 OK 73 73 100 100 3.1-3.6 8173/2.1=79, 3.0/7363=69...(12) 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 3.3-3.5 3.7=100 HA ARG 16 - HG LEU 17 far 0 87 0 - 6.9-7.2 HA LYS 37 - HG LEU 17 far 0 96 0 - 9.3-9.9 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 1 assignment used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.4-2.5 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): 1 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 far 0 90 0 - 4.2-4.7 QD2 LEU 20 - HG LEU 17 far 0 63 0 - 5.9-6.4 QD1 ILE 22 - HG LEU 17 far 0 78 0 - 6.6-7.6 QG2 ILE 38 - HG LEU 17 far 0 60 0 - 7.9-8.4 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 3.1-3.6 6127/3.0=88, 6130/2.1=74...(12) H LEU 17 + HG LEU 17 OK 73 73 100 100 4.1-4.4 5.1=89, 6113/3.0=68...(9) H GLU 14 - HG LEU 17 far 0 95 0 - 6.6-7.1 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 4 assignments used, quality = 1.00: * H LEU 17 + QD1 LEU 17 OK 100 100 100 100 4.2-4.2 4.5=85, 3.0/289=82...(13) H ASP 18 + QD1 LEU 17 OK 73 73 100 100 4.0-4.4 3.6/289=72, 8173=63...(18) H VAL 50 - QD1 LEU 17 far 0 100 0 - 8.9-9.4 H LYS 26 - QD1 LEU 17 far 0 97 0 - 9.8-10.7 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 = 0.98: * HA LEU 17 + QD1 LEU 17 OK 98 100 100 98 2.1-2.4 256=53, 8964/8967=38...(26) HA ARG 16 - QD1 LEU 17 far 0 87 0 - 6.2-6.4 HA LYS 37 - QD1 LEU 17 far 0 96 0 - 6.3-6.8 HA CYS 54 - QD1 LEU 17 far 0 99 0 - 7.4-8.0 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 2.3-2.5 3.1=100 QG2 VAL 53 - QD1 LEU 17 far 0 98 0 - 7.2-7.7 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 3.2-3.2 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 - 7.0-7.1 QB ALA 45 - QD1 LEU 17 far 0 60 0 - 8.0-8.7 HG13 ILE 33 - QD1 LEU 17 far 0 92 0 - 8.6-8.9 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 - 8.1-9.3 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 5 assignments used, quality = 1.00: * H ASP 18 + QD1 LEU 17 OK 100 100 100 100 4.0-4.4 3.6/289=72, 6127/3.1=72...(18) H LEU 17 + QD1 LEU 17 OK 73 73 100 100 4.2-4.2 4.5=86, 3.0/289=83...(13) H GLU 14 - QD1 LEU 17 far 0 95 0 - 6.6-7.0 H VAL 50 - QD1 LEU 17 far 0 81 0 - 8.9-9.4 H LYS 26 - QD1 LEU 17 far 0 95 0 - 9.8-10.7 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 4.2-4.2 6116=100, 6113/3.1=82...(11) H ASP 18 + QD2 LEU 17 OK 73 73 100 100 4.1-4.5 8173/2.1=68, 6127/3.1=56...(13) Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (3.95, 0.85, 25.87 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 17 + QD2 LEU 17 OK 100 100 100 100 3.9-4.0 3.9=100 HA LYS 37 - QD2 LEU 17 far 0 96 0 - 6.1-6.8 HA ARG 16 - QD2 LEU 17 far 0 87 0 - 7.0-7.1 HA CYS 54 - QD2 LEU 17 far 0 99 0 - 9.9-10.6 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 2.2-2.4 3.1=100 QG2 VAL 53 - QD2 LEU 17 far 0 98 0 - 9.0-9.4 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 2.3-2.5 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 - 6.4-6.6 QB ALA 45 - QD2 LEU 17 far 0 60 0 - 9.1-9.7 HG13 ILE 33 - QD2 LEU 17 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 301 from cnoeabs.peaks (0.74, 0.85, 25.87 ppm; 3.19 A): 1 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 far 0 90 0 - 4.2-4.7 QD2 LEU 20 - QD2 LEU 17 far 0 63 0 - 5.5-5.9 QG2 ILE 38 - QD2 LEU 17 far 0 60 0 - 6.6-7.0 QD1 ILE 22 - QD2 LEU 17 far 0 78 0 - 7.1-8.0 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 4.1-4.5 6127/3.1=77, 6130=73...(14) H LEU 17 + QD2 LEU 17 OK 73 73 100 100 4.2-4.2 4.5=97, 6113/3.1=61...(11) H GLU 14 + QD2 LEU 17 OK 32 95 35 98 4.9-5.3 3.0/7962=70, ~143=36...(9) 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 2.7-2.8 3.0=100 H LEU 17 - HA ASP 18 far 0 73 0 - 5.1-5.3 H GLU 14 - HA ASP 18 far 0 95 0 - 8.0-8.5 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 3.0-3.0 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 2.6-2.6 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 3.5-3.5 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 3.4-3.6 6175=100, 443/310=58...(17) 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 7 assignments used, quality = 0.99: * HB2 LYS 21 + HA ASP 18 OK 99 100 100 99 2.9-3.6 442=60, 1.8/311=45...(15) HB2 LEU 20 - HA ASP 18 far 0 92 0 - 5.0-5.2 HG12 ILE 19 - HA ASP 18 far 0 100 0 - 5.0-5.1 HB ILE 19 - HA ASP 18 far 0 100 0 - 5.9-6.0 HB3 GLU 14 - HA ASP 18 far 0 71 0 - 5.9-8.2 HB2 GLU 14 - HA ASP 18 far 0 97 0 - 6.2-7.5 HG2 GLU 13 - HA ASP 18 far 0 95 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 311 from cnoeabs.peaks (1.79, 4.34, 57.84 ppm; 4.67 A increased from 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + HA ASP 18 OK 100 100 100 100 4.5-4.5 454=99, 1.8/310=97...(16) HG3 ARG 25 - HA ASP 18 far 0 100 0 - 7.3-11.3 HG2 ARG 25 - HA ASP 18 far 0 99 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 312 from cnoeabs.peaks (4.26, 2.65, 40.31 ppm; 3.93 A increased from 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 15 + HB2 ASP 18 OK 100 100 100 100 3.7-3.8 177=92, 178/1.8=85...(8) Violated in 0 structures by 0.00 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 2.8-2.9 6132=94, 6133/1.8=81...(9) H LEU 17 - HB2 ASP 18 far 0 73 0 - 5.0-5.2 H GLU 14 - HB2 ASP 18 far 0 95 0 - 7.9-8.1 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 3.0-3.0 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 2.5-2.9 6143=100, 323/1.8=77...(12) HE1 HIS 23 - HB2 ASP 18 far 0 78 0 - 9.7-10.8 Violated in 0 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 3.2-3.4 178=100, 312/1.8=62...(8) Violated in 0 structures by 0.00 A. Peak 319 from cnoeabs.peaks (8.07, 2.82, 40.31 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB3 ASP 18 OK 100 100 100 100 2.2-2.3 6133=100, 313/1.8=66...(8) H LEU 17 - HB3 ASP 18 far 0 73 0 - 4.6-4.7 H GLU 14 - HB3 ASP 18 far 0 95 0 - 6.6-7.1 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 2.6-2.6 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 1 assignment used, quality = 1.00: * H ILE 19 + HB3 ASP 18 OK 100 100 100 100 3.6-3.8 6144=99, 6143/1.8=78...(10) 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 - 5.9-6.9 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 2.7-3.2 1.8/329=63, 3.1/327=53...(22) HB2 LYS 21 - HA ILE 19 far 0 100 0 - 5.1-5.4 HB2 LEU 20 - HA ILE 19 far 0 92 0 - 5.6-5.7 HB3 HIS 4 - HA ILE 19 far 0 100 0 - 9.7-31.7 HB3 GLU 14 - HA ILE 19 far 0 71 0 - 10.0-11.5 HB2 GLU 14 - HA ILE 19 far 0 97 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 327 from cnoeabs.peaks (1.00, 3.74, 65.41 ppm; 3.03 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 19 + HA ILE 19 OK 100 100 100 100 2.1-2.4 3.2=84, 3.1/329=38...(27) QG1 VAL 50 - HA ILE 19 far 0 100 0 - 3.9-4.2 HG13 ILE 22 - HA ILE 19 far 0 97 0 - 4.8-5.2 QD1 LEU 29 - HA ILE 19 far 0 100 0 - 8.7-9.2 QG1 VAL 50 - HA VAL 81 far 0 86 0 - 9.2-9.6 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 2.7-3.2 1.8/329=63, 3.1/327=53...(22) HB2 LYS 21 - HA ILE 19 far 0 100 0 - 5.1-5.4 HB2 LEU 20 - HA ILE 19 far 0 93 0 - 5.6-5.7 HB3 HIS 4 - HA ILE 19 far 0 99 0 - 9.7-31.7 HB3 GLU 14 - HA ILE 19 far 0 73 0 - 10.0-11.5 HB2 GLU 14 - HA ILE 19 far 0 98 0 - 10.0-11.4 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 2.8-3.0 360=84, 3.1/327=61...(20) QG1 VAL 53 - HA VAL 81 far 0 79 0 - 6.7-6.9 HG3 ARG 16 - HA ILE 19 far 0 71 0 - 6.9-9.5 QG1 VAL 53 - HA ILE 19 far 0 95 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 330 from cnoeabs.peaks (0.89, 3.74, 65.41 ppm; 4.14 A increased from 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 19 + HA ILE 19 OK 100 100 100 100 3.9-3.9 4.1=100 QG1 VAL 78 - HA VAL 81 far 0 69 0 - 6.0-6.3 QD1 LEU 41 - HA VAL 81 far 0 84 0 - 9.3-9.8 QD2 LEU 41 - HA VAL 81 far 0 69 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 331 from cnoeabs.peaks (8.21, 3.74, 65.41 ppm; 4.77 A): 1 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 poor 15 76 20 - 3.7-7.4 H GLY 52 - HA VAL 81 far 0 76 0 - 6.9-7.6 H GLY 52 - HA ILE 19 far 0 92 0 - 9.7-10.0 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 4 assignments used, quality = 1.00: * H ILE 22 + HA ILE 19 OK 100 100 100 100 3.3-3.6 6198=100, 6212/333=71...(11) H LYS 51 - HA ILE 19 far 0 90 0 - 7.2-7.6 H THR 55 - HA VAL 81 far 0 62 0 - 8.8-9.4 H LYS 51 - HA VAL 81 far 0 74 0 - 9.3-9.8 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 4 assignments used, quality = 1.00: * HB ILE 22 + HA ILE 19 OK 100 100 100 100 2.8-3.0 543=89, 578/7486=55...(16) HB2 MET 42 - HA VAL 81 far 0 72 0 - 8.0-10.6 HB2 MET 76 - HA VAL 81 far 0 77 0 - 9.3-9.6 HB3 LEU 41 - HA VAL 81 far 0 80 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 334 from cnoeabs.peaks (3.93, 1.98, 37.97 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 16 + HB ILE 19 OK 100 100 100 100 3.8-4.1 2490/3.0=66, 7394/3.2=64...(16) HA LEU 17 - HB ILE 19 far 9 87 10 - 4.7-4.9 HA CYS 54 - HB ILE 19 far 0 73 0 - 8.4-8.7 HA GLU 49 - HB ILE 19 far 0 76 0 - 8.9-9.4 HB2 SER 46 - HB ILE 19 far 0 68 0 - 9.5-10.7 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 2.7-2.8 3.8=81, 6149/3.0=56...(19) HE1 HIS 23 - HB ILE 19 far 0 78 0 - 6.9-7.7 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 - 9.1-9.8 HA ARG 36 - HB ILE 19 far 0 99 0 - 9.8-10.2 HA LEU 35 - HB ILE 19 far 0 90 0 - 9.8-10.2 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 4 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 97 100 100 97 1.9-1.9 2.1/7388=29, 8162=29...(21) HG13 ILE 22 - HB ILE 19 far 0 97 0 - 7.7-8.1 QD1 LEU 29 - HB ILE 19 far 0 100 0 - 9.2-9.7 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 2.9-3.0 3.0=100 HG3 ARG 16 - HB ILE 19 far 4 71 5 - 4.3-7.2 QG1 VAL 53 - HB ILE 19 far 0 95 0 - 6.5-6.8 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 2 assignments used, quality = 1.00: * QD1 ILE 19 + HB ILE 19 OK 100 100 100 100 2.1-2.4 3.2=100 QG1 VAL 78 - HB ILE 19 far 0 85 0 - 9.0-9.6 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 2.4-2.7 4.5=81, 6151/335=65...(15) H GLY 52 - HB ILE 19 far 0 92 0 - 7.9-8.2 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 54 78 100 69 3.8-4.5 4.2/7379=54, 5.3/7386=14...(4) 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 3 assignments used, quality = 1.00: * HA ILE 19 + QG2 ILE 19 OK 100 100 100 100 2.1-2.4 3.2=100 HD2 PRO 11 - QG2 ILE 19 far 0 78 0 - 8.1-8.9 HA LEU 35 - QG2 ILE 19 far 0 90 0 - 9.6-9.9 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 7 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 3.1-3.2 3.1=100 HB2 LEU 20 - QG2 ILE 19 far 0 92 0 - 5.3-5.5 HB2 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.2-6.5 HB3 HIS 4 - QG2 ILE 19 far 0 100 0 - 6.5-25.3 HB2 GLU 14 - QG2 ILE 19 far 0 97 0 - 10.0-11.0 HB3 GLU 14 - QG2 ILE 19 far 0 71 0 - 10.0-10.9 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 7 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 3.1-3.2 3.1=100 HB2 LEU 20 - QG2 ILE 19 far 0 93 0 - 5.3-5.5 HB2 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.2-6.5 HB3 HIS 4 - QG2 ILE 19 far 0 99 0 - 6.5-25.3 HB2 GLU 14 - QG2 ILE 19 far 0 98 0 - 10.0-11.0 HB3 GLU 14 - QG2 ILE 19 far 0 73 0 - 10.0-10.9 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 2.0-2.3 3.1=100 HG3 ARG 16 - QG2 ILE 19 far 0 71 0 - 5.4-7.9 QG1 VAL 53 - QG2 ILE 19 far 0 95 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 349 from cnoeabs.peaks (0.89, 1.00, 18.62 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.99: * QD1 ILE 19 + QG2 ILE 19 OK 99 100 100 99 2.0-2.7 3.2=81, 369/2.1=31...(25) QG1 VAL 78 - QG2 ILE 19 far 0 85 0 - 8.4-9.0 QD1 ILE 33 - QG2 ILE 19 far 0 85 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 350 from cnoeabs.peaks (8.21, 1.00, 18.62 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 20 + QG2 ILE 19 OK 100 100 100 100 3.5-3.8 4.1=100 H GLY 52 - QG2 ILE 19 far 0 92 0 - 5.8-6.1 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 1.7-1.9 6149/1.8=76, 6150/2.1=66...(18) H ILE 19 - HB2 GLU 14 far 0 98 0 - 7.6-8.8 H ILE 19 - HB3 GLU 14 far 0 73 0 - 7.6-8.9 HE1 HIS 23 - HG12 ILE 19 far 0 78 0 - 7.8-8.7 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 11 assignments used, quality = 1.00: * HA ILE 19 + HG12 ILE 19 OK 100 100 100 100 2.7-3.2 329/1.8=69, 4.0=61...(22) HA GLU 75 + HB2 GLU 75 OK 90 90 100 100 2.3-2.4 3.0=100 HA LEU 35 - HB2 GLU 75 far 0 83 0 - 6.6-9.0 HA ARG 36 - HB3 GLU 14 far 0 70 0 - 6.9-8.8 HA ARG 36 - HB2 GLU 14 far 0 95 0 - 6.9-8.7 HD2 PRO 11 - HG12 ILE 19 far 0 78 0 - 8.2-9.3 HA ALA 57 - HB2 GLU 75 far 0 73 0 - 9.0-9.6 HA ARG 36 - HB2 GLU 75 far 0 93 0 - 9.5-11.8 HA ARG 36 - HG12 ILE 19 far 0 99 0 - 9.6-11.0 HA ILE 19 - HB3 GLU 14 far 0 73 0 - 10.0-11.5 HA ILE 19 - HB2 GLU 14 far 0 98 0 - 10.0-11.4 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 8 assignments used, quality = 1.00: * QG2 ILE 19 + HG12 ILE 19 OK 100 100 100 100 3.1-3.2 3.1=100 QG1 VAL 50 + HG12 ILE 19 OK 98 100 100 98 3.9-4.3 370/2.1=42, 338/3.0=32...(18) HG13 ILE 38 - HB2 GLU 75 far 0 93 0 - 4.5-6.8 HG13 ILE 22 - HG12 ILE 19 far 0 97 0 - 6.9-7.9 QG1 VAL 50 - HB2 GLU 14 far 0 97 0 - 9.7-10.4 QG1 VAL 50 - HB3 GLU 14 far 0 72 0 - 9.9-10.5 QG2 ILE 19 - HB2 GLU 14 far 0 98 0 - 10.0-11.0 QG2 ILE 19 - HB3 GLU 14 far 0 73 0 - 10.0-10.9 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 - 4.6-7.3 HG12 ILE 33 - HB2 GLU 75 far 0 93 0 - 6.4-8.8 HG3 ARG 16 - HB3 GLU 14 far 0 44 0 - 6.5-8.9 QG1 VAL 53 - HB2 GLU 75 far 0 87 0 - 6.5-7.5 HG3 ARG 16 - HB2 GLU 14 far 0 66 0 - 6.7-9.1 QG1 VAL 53 - HG12 ILE 19 far 0 95 0 - 8.4-9.0 HG13 ILE 19 - HB3 GLU 14 far 0 73 0 - 9.4-11.5 HG13 ILE 19 - HB2 GLU 14 far 0 98 0 - 9.6-11.6 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 7 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 82 93 100 88 1.9-2.8 7985/3.0=37, 8778/3.0=36...(10) QD2 LEU 41 + HB2 GLU 75 OK 35 77 55 82 3.2-4.7 ~7985=21, ~8786=21...(10) QG1 VAL 78 - HB2 GLU 75 far 0 77 0 - 5.7-6.3 QD1 ILE 33 - HB2 GLU 75 far 0 77 0 - 6.5-8.5 QD1 ILE 19 - HB2 GLU 14 far 0 98 0 - 7.8-8.7 QD1 ILE 19 - HB3 GLU 14 far 0 73 0 - 7.9-8.6 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 3 assignments used, quality = 1.00: * H LEU 20 + HG12 ILE 19 OK 100 100 100 100 3.7-4.2 374/2.1=87, 6151/351=84...(14) H LEU 20 - HB2 GLU 14 far 0 98 0 - 9.1-10.0 H LEU 20 - HB3 GLU 14 far 0 73 0 - 9.1-10.4 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 3.0-3.5 6149=100, 351/1.8=81...(15) H ILE 19 - HG3 ARG 16 far 0 54 0 - 4.8-6.9 HE1 HIS 23 - HG13 ILE 19 far 0 78 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (3.74, 1.10, 28.73 ppm; 3.74 A): 1 out of 10 assignments used, quality = 1.00: * HA ILE 19 + HG13 ILE 19 OK 100 100 100 100 2.8-3.0 329=100, 327/3.1=67...(20) HA LEU 35 - HG12 ILE 33 far 0 85 0 - 4.8-5.3 HA ARG 36 - HG3 ARG 16 far 0 51 0 - 5.9-7.4 HA ILE 19 - HG3 ARG 16 far 0 54 0 - 6.9-9.5 HD2 PRO 11 - HG3 ARG 16 far 0 35 0 - 7.0-8.3 HA GLU 75 - HG12 ILE 33 far 0 92 0 - 7.2-8.1 HD2 PRO 11 - HG13 ILE 19 far 0 78 0 - 8.1-9.3 HA LEU 35 - HG3 ARG 16 far 0 43 0 - 8.4-10.3 HA ALA 57 - HG12 ILE 33 far 0 75 0 - 8.4-9.0 HA ARG 36 - HG12 ILE 33 far 0 95 0 - 9.3-9.8 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 18 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 2.9-3.0 3.0=92, 3.0/329=36...(17) HG2 GLU 13 - HG3 ARG 16 far 0 47 0 - 3.6-7.6 HB ILE 19 - HG3 ARG 16 far 0 54 0 - 4.3-7.2 HB2 GLU 13 - HG3 ARG 16 far 0 53 0 - 4.5-7.5 HG12 ILE 19 - HG3 ARG 16 far 0 54 0 - 4.6-7.3 HB2 LEU 20 - HG3 ARG 16 far 0 44 0 - 5.2-8.1 HG2 GLU 75 - HG12 ILE 33 far 0 83 0 - 6.2-8.6 HB2 GLU 75 - HG12 ILE 33 far 0 94 0 - 6.4-8.8 HB3 GLU 14 - HG3 ARG 16 far 0 31 0 - 6.5-8.9 HB2 GLU 14 - HG3 ARG 16 far 0 49 0 - 6.7-9.1 HB3 HIS 4 - HG13 ILE 19 far 0 100 0 - 7.0-28.8 HB2 LEU 20 - HG13 ILE 19 far 0 92 0 - 7.0-7.5 HB2 LYS 21 - HG13 ILE 19 far 0 100 0 - 7.4-8.2 HB2 LYS 21 - HG3 ARG 16 far 0 54 0 - 8.9-10.9 HB2 LEU 20 - HG12 ILE 33 far 0 87 0 - 9.2-9.9 HB3 GLU 14 - HG13 ILE 19 far 0 71 0 - 9.4-11.5 HB2 GLU 14 - HG13 ILE 19 far 0 97 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (1.00, 1.10, 28.73 ppm; 3.42 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 19 + HG13 ILE 19 OK 100 100 100 100 2.0-2.3 3.1=100 QG1 VAL 50 - HG3 ARG 16 far 3 53 5 - 3.5-6.4 QG1 VAL 50 - HG13 ILE 19 far 0 100 0 - 4.1-4.4 HG13 ILE 38 - HG12 ILE 33 far 0 95 0 - 4.5-5.1 QD1 LEU 29 - HG12 ILE 33 far 0 97 0 - 5.3-5.9 QG2 ILE 19 - HG3 ARG 16 far 0 54 0 - 5.4-7.9 QG2 VAL 69 - HG12 ILE 33 far 0 70 0 - 6.6-7.0 HG13 ILE 22 - HG13 ILE 19 far 0 97 0 - 7.1-7.4 HG13 ILE 38 - HG3 ARG 16 far 0 52 0 - 9.5-11.3 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 18 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 2.9-3.0 3.0=92, 3.0/329=36...(17) HG2 GLU 13 - HG3 ARG 16 far 0 46 0 - 3.6-7.6 HB ILE 19 - HG3 ARG 16 far 0 54 0 - 4.3-7.2 HB2 GLU 13 - HG3 ARG 16 far 0 53 0 - 4.5-7.5 HG12 ILE 19 - HG3 ARG 16 far 0 54 0 - 4.6-7.3 HB2 LEU 20 - HG3 ARG 16 far 0 46 0 - 5.2-8.1 HG2 GLU 75 - HG12 ILE 33 far 0 81 0 - 6.2-8.6 HB2 GLU 75 - HG12 ILE 33 far 0 93 0 - 6.4-8.8 HB3 GLU 14 - HG3 ARG 16 far 0 33 0 - 6.5-8.9 HB2 GLU 14 - HG3 ARG 16 far 0 50 0 - 6.7-9.1 HB3 HIS 4 - HG13 ILE 19 far 0 99 0 - 7.0-28.8 HB2 LEU 20 - HG13 ILE 19 far 0 93 0 - 7.0-7.5 HB2 LYS 21 - HG13 ILE 19 far 0 100 0 - 7.4-8.2 HB2 LYS 21 - HG3 ARG 16 far 0 54 0 - 8.9-10.9 HB2 LEU 20 - HG12 ILE 33 far 0 88 0 - 9.2-9.9 HB3 GLU 14 - HG13 ILE 19 far 0 73 0 - 9.4-11.5 HB2 GLU 14 - HG13 ILE 19 far 0 98 0 - 9.6-11.6 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 9 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 far 3 54 5 - 3.5-5.1 QG1 VAL 78 - HG3 ARG 16 far 0 39 0 - 6.9-8.4 QD1 LEU 41 - HG12 ILE 33 far 0 95 0 - 7.2-7.7 QD1 LEU 41 - HG3 ARG 16 far 0 51 0 - 8.6-10.1 QD2 LEU 41 - HG3 ARG 16 far 0 39 0 - 8.9-10.5 QD2 LEU 41 - HG12 ILE 33 far 0 79 0 - 9.0-10.1 QG1 VAL 78 - HG12 ILE 33 far 0 79 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 366 from cnoeabs.peaks (8.21, 1.10, 28.73 ppm; 5.48 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 20 + HG13 ILE 19 OK 100 100 100 100 4.8-5.1 6163=100, 374/2.1=95...(11) H LEU 20 - HG3 ARG 16 far 3 54 5 - 4.6-7.6 H GLY 52 - HG13 ILE 19 far 0 92 0 - 9.2-10.1 H GLY 52 - HG3 ARG 16 far 0 44 0 - 9.4-12.9 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 2.8-3.4 6150=100, 6149/2.1=83...(19) HE1 HIS 23 - QD1 ILE 19 far 0 78 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 368 from cnoeabs.peaks (3.74, 0.89, 13.57 ppm; 4.13 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 19 + QD1 ILE 19 OK 100 100 100 100 3.9-3.9 4.1=100 HA LEU 35 - QD1 ILE 33 poor 15 42 35 - 4.4-5.0 HD2 PRO 11 - QD1 ILE 19 far 0 78 0 - 5.3-6.0 HA ALA 57 - QD1 ILE 33 far 0 36 0 - 6.1-6.5 HA GLU 75 - QD1 ILE 33 far 0 47 0 - 6.8-7.5 HA ARG 36 - QD1 ILE 33 far 0 50 0 - 8.5-9.0 HA ARG 36 - QD1 ILE 19 far 0 99 0 - 8.7-9.1 HA LEU 35 - QD1 ILE 19 far 0 90 0 - 9.6-9.9 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 13 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 2.1-2.4 3.2=74, 2.1/349=58...(23) HB2 LEU 20 - QD1 ILE 19 far 0 92 0 - 5.5-6.0 HB3 HIS 4 - QD1 ILE 19 far 0 100 0 - 6.0-22.8 HB2 GLU 75 - QD1 ILE 33 far 0 49 0 - 6.5-8.5 HG2 GLU 75 - QD1 ILE 33 far 0 41 0 - 6.5-8.2 HB2 LYS 21 - QD1 ILE 19 far 0 100 0 - 7.2-7.6 HB2 LEU 20 - QD1 ILE 33 far 0 43 0 - 7.3-7.7 HG2 GLU 13 - QD1 ILE 19 far 0 95 0 - 7.7-9.0 HB2 GLU 14 - QD1 ILE 19 far 0 97 0 - 7.8-8.7 HB3 GLU 14 - QD1 ILE 19 far 0 71 0 - 7.9-8.6 HB2 GLU 13 - QD1 ILE 19 far 0 100 0 - 8.7-9.0 HB2 LYS 21 - QD1 ILE 33 far 0 52 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 370 from cnoeabs.peaks (1.00, 0.89, 13.57 ppm; 2.73 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 19 + QD1 ILE 19 OK 98 100 100 98 2.0-2.7 349=76, 2.1/369=26...(24) QG1 VAL 50 + QD1 ILE 19 OK 89 100 100 90 2.7-3.0 7441/7440=23...(20) QD1 LEU 29 - QD1 ILE 33 poor 10 52 20 - 3.2-3.7 QG2 VAL 69 - QD1 ILE 33 far 0 33 0 - 3.9-4.2 HG13 ILE 38 - QD1 ILE 33 far 0 50 0 - 4.6-5.4 HG13 ILE 22 - QD1 ILE 19 far 0 97 0 - 7.7-8.1 QG1 VAL 50 - QD1 ILE 33 far 0 51 0 - 8.0-8.5 QD1 LEU 29 - QD1 ILE 19 far 0 100 0 - 9.4-9.9 QG2 ILE 19 - QD1 ILE 33 far 0 52 0 - 9.8-10.1 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 13 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 2.1-2.4 3.2=74, 2.1/349=58...(22) HB2 LEU 20 - QD1 ILE 19 far 0 93 0 - 5.5-6.0 HB3 HIS 4 - QD1 ILE 19 far 0 99 0 - 6.0-22.8 HB2 GLU 75 - QD1 ILE 33 far 0 48 0 - 6.5-8.5 HG2 GLU 75 - QD1 ILE 33 far 0 40 0 - 6.5-8.2 HB2 LYS 21 - QD1 ILE 19 far 0 100 0 - 7.2-7.6 HB2 LEU 20 - QD1 ILE 33 far 0 44 0 - 7.3-7.7 HG2 GLU 13 - QD1 ILE 19 far 0 93 0 - 7.7-9.0 HB2 GLU 14 - QD1 ILE 19 far 0 98 0 - 7.8-8.7 HB3 GLU 14 - QD1 ILE 19 far 0 73 0 - 7.9-8.6 HB2 GLU 13 - QD1 ILE 19 far 0 100 0 - 8.7-9.0 HB2 LYS 21 - QD1 ILE 33 far 0 52 0 - 9.1-9.8 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 0 71 0 - 3.5-5.1 QG1 VAL 53 - QD1 ILE 33 far 0 45 0 - 6.0-6.5 QG1 VAL 53 - QD1 ILE 19 far 0 95 0 - 6.6-6.8 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 3 assignments used, quality = 1.00: * H LEU 20 + QD1 ILE 19 OK 100 100 100 100 3.9-4.3 6164=90, 6151/6150=70...(15) H GLY 52 - QD1 ILE 19 far 0 92 0 - 7.3-7.6 H LEU 20 - QD1 ILE 33 far 0 52 0 - 9.1-9.5 Violated in 0 structures by 0.00 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 2.8-2.8 3.0=100 H GLY 52 - HA LEU 20 far 0 92 0 - 7.6-8.0 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 4 assignments used, quality = 1.00: * HB2 LEU 20 + HA LEU 20 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 19 + HA LEU 20 OK 88 92 100 96 4.0-4.1 342/3.0=47, 2.1/7429=37...(12) HB2 LYS 21 - HA LEU 20 far 0 92 0 - 5.7-6.1 HG12 ILE 19 - HA LEU 20 far 0 93 0 - 6.1-6.3 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 1 assignment used, quality = 1.00: * HB3 LEU 20 + HA LEU 20 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 379 from cnoeabs.peaks (1.62, 3.89, 57.83 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 20 + HA LEU 20 OK 100 100 100 100 2.3-2.5 3.7=100 HD2 LYS 21 - HA LEU 20 far 0 99 0 - 4.7-6.9 HG3 LYS 21 - HA LEU 20 far 0 60 0 - 5.2-6.8 HD3 LYS 21 - HA LEU 20 far 0 99 0 - 5.4-7.1 HB2 LYS 51 - HA LEU 20 far 0 93 0 - 7.9-8.4 HG12 ILE 38 - HA LEU 20 far 0 100 0 - 8.2-8.6 HB3 LEU 29 - HA LEU 20 far 0 65 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 380 from cnoeabs.peaks (0.76, 3.89, 57.83 ppm; 3.26 A increased from 3.07 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HA LEU 20 OK 100 100 100 100 2.9-3.2 413=92, 2.1/381=53...(18) QD1 LEU 17 - HA LEU 20 far 0 63 0 - 4.8-5.1 QD1 ILE 22 - HA LEU 20 far 0 99 0 - 5.9-6.3 QG2 ILE 38 - HA LEU 20 far 0 100 0 - 6.2-6.7 HG2 LYS 51 - HA LEU 20 far 0 100 0 - 6.5-8.3 HG3 LYS 51 - HA LEU 20 far 0 100 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 381 from cnoeabs.peaks (0.72, 3.89, 57.83 ppm; 3.74 A increased from 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 20 + HA LEU 20 OK 100 100 100 100 3.5-3.7 3.8=93, 2.1/380=80...(17) QD1 LEU 17 - HA LEU 20 far 0 90 0 - 4.8-5.1 Violated in 1 structures by 0.00 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 3.4-3.7 6221=93, 4.6/6239=46...(7) H SER 24 + HA LEU 20 OK 57 63 100 91 4.1-4.6 6239=60, 4.6/6221=46...(8) H VAL 53 - HA LEU 20 far 0 57 0 - 6.8-7.2 H ALA 39 - HA LEU 20 far 0 96 0 - 7.7-8.3 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: * HB2 HIS 23 + HA LEU 20 OK 92 100 100 92 2.6-3.0 4.0/6221=52, 4.7/6239=46...(7) HB3 HIS 23 + HA LEU 20 OK 91 100 100 91 4.2-4.6 4.0/6221=52, 4.7/6239=46...(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: HB2 HIS 23 + HA LEU 20 OK 92 100 100 92 2.6-3.0 4.0/6221=52, 4.7/6239=46...(7) * HB3 HIS 23 + HA LEU 20 OK 91 100 100 91 4.2-4.6 4.0/6221=52, 4.7/6239=46...(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 = 1.00: * HA LEU 17 + HB2 LEU 20 OK 100 100 100 100 2.8-3.3 260=100, 7446/3.1=70...(20) HA ARG 16 - HB2 LEU 20 far 0 87 0 - 6.4-7.1 HA CYS 54 - HB2 LEU 20 far 0 99 0 - 6.6-7.0 HA LYS 37 - HB2 LEU 20 far 0 96 0 - 9.9-10.2 Violated in 0 structures by 0.00 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 2.3-2.4 4.0=99 H GLY 52 - HB2 LEU 20 far 0 92 0 - 9.9-10.2 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 3.0-3.0 3.0=100 HA GLU 14 - HB2 LEU 20 far 0 100 0 - 7.6-7.9 HA GLU 40 - HB2 LEU 20 far 0 85 0 - 9.7-10.1 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 1 assignment used, quality = 1.00: * HB3 LEU 20 + HB2 LEU 20 OK 100 100 100 100 1.8-1.8 1.8=100 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 6 assignments used, quality = 1.00: * HG LEU 20 + HB2 LEU 20 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 LYS 21 + HB2 LEU 20 OK 78 99 100 78 3.0-4.6 499/4.4=20, 501=19...(13) HG3 LYS 21 + HB2 LEU 20 OK 45 60 95 78 3.5-5.2 6189/4.4=31, 400/1.8=22...(11) HD3 LYS 21 + HB2 LEU 20 OK 26 99 35 76 3.0-5.4 488/4.4=20, 3.0/479=18...(12) HG12 ILE 38 - HB2 LEU 20 far 0 100 0 - 6.9-7.3 HB3 LEU 29 - HB2 LEU 20 far 0 65 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (0.76, 2.00, 42.36 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HB2 LEU 20 OK 100 100 100 100 2.9-3.0 3.1=100 QD1 LEU 17 + HB2 LEU 20 OK 60 63 100 96 2.1-2.6 3.9/260=40, 6183/4.4=32...(21) QG2 ILE 38 - HB2 LEU 20 far 0 100 0 - 5.4-5.9 QD1 ILE 22 - HB2 LEU 20 far 0 99 0 - 6.4-6.9 HG2 LYS 51 - HB2 LEU 20 far 0 100 0 - 9.4-11.1 HG3 LYS 51 - HB2 LEU 20 far 0 100 0 - 9.8-12.0 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 1.9-2.1 3.1=100 QD1 LEU 17 + HB2 LEU 20 OK 88 90 100 98 2.1-2.6 289/260=46, 402/1.8=33...(21) 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 2.5-2.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 395 from cnoeabs.peaks (3.95, 1.37, 42.36 ppm; 4.69 A increased from 4.41 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 17 + HB3 LEU 20 OK 100 100 100 100 4.4-4.8 260/1.8=97, 7446/3.1=82...(20) HA CYS 54 + HB3 LEU 20 OK 40 99 50 81 5.1-5.6 ~8268=34, 8266/3.1=32...(7) HA ARG 16 - HB3 LEU 20 far 0 87 0 - 8.0-8.5 Violated in 0 structures by 0.00 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 3.5-3.6 4.0=100 H GLY 52 - HB3 LEU 20 far 0 92 0 - 9.3-9.7 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 2 assignments used, quality = 1.00: * HA LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.5-2.6 3.0=100 HA GLU 14 - HB3 LEU 20 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (2.00, 1.37, 42.36 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 20 + HB3 LEU 20 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 21 - HB3 LEU 20 far 0 92 0 - 5.5-6.2 HB ILE 19 - HB3 LEU 20 far 0 92 0 - 5.6-5.7 HG12 ILE 19 - HB3 LEU 20 far 0 93 0 - 7.2-7.7 HG2 GLU 13 - HB3 LEU 20 far 0 63 0 - 9.5-10.5 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): 2 out of 7 assignments used, quality = 1.00: * HG LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.8-2.9 3.0=100 HG3 LYS 21 + HB3 LEU 20 OK 41 60 85 81 4.0-6.1 4.7/6181=42, 407=18...(11) HD2 LYS 21 - HB3 LEU 20 far 15 99 15 - 3.3-5.7 HD3 LYS 21 - HB3 LEU 20 far 15 99 15 - 4.1-6.6 HG12 ILE 38 - HB3 LEU 20 far 0 100 0 - 6.0-6.4 HB3 LEU 29 - HB3 LEU 20 far 0 65 0 - 8.1-8.6 HD3 LYS 37 - HB3 LEU 20 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 401 from cnoeabs.peaks (0.76, 1.37, 42.36 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 20 + HB3 LEU 20 OK 100 100 100 100 2.0-2.1 3.1=100 QD1 LEU 17 + HB3 LEU 20 OK 58 63 100 93 3.2-3.6 6183/6181=36, 392/1.8=27...(17) QG2 ILE 38 - HB3 LEU 20 far 0 100 0 - 4.8-5.4 QD1 ILE 22 - HB3 LEU 20 far 0 99 0 - 7.2-7.6 HG2 LYS 51 - HB3 LEU 20 far 0 100 0 - 8.9-10.6 HG3 LYS 51 - HB3 LEU 20 far 0 100 0 - 9.3-11.5 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 2.9-3.0 3.1=100 QD1 LEU 17 + HB3 LEU 20 OK 85 90 100 94 3.2-3.6 393/1.8=35, 7328/7434=30...(16) 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 3.3-3.7 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): 1 out of 4 assignments used, quality = 1.00: * H LEU 20 + HG LEU 20 OK 100 100 100 100 2.7-3.2 6168=100, 420/2.1=68...(17) H LEU 20 - HG3 LYS 21 far 3 35 10 - 3.7-5.4 H GLY 52 - HG LEU 20 far 0 92 0 - 7.1-7.5 H LEU 20 - HG12 ILE 38 far 0 84 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 405 from cnoeabs.peaks (3.89, 1.62, 26.34 ppm; 4.79 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 20 + HG LEU 20 OK 100 100 100 100 2.3-2.5 3.7=100 HA LEU 20 - HG3 LYS 21 poor 7 35 20 - 5.2-6.8 HA GLU 14 - HG3 LYS 21 far 0 35 0 - 6.8-8.4 HA LEU 20 - HG12 ILE 38 far 0 84 0 - 8.2-8.6 HA2 GLY 52 - HG LEU 20 far 0 90 0 - 8.5-9.0 HA GLU 14 - HG LEU 20 far 0 100 0 - 9.4-9.8 HA GLU 40 - HG12 ILE 38 far 0 65 0 - 9.4-9.8 HA GLU 40 - HG LEU 20 far 0 85 0 - 9.7-10.0 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 13 assignments used, quality = 1.00: * HB2 LEU 20 + HG LEU 20 OK 100 100 100 100 2.8-2.9 3.0=100 HB ILE 19 + HG LEU 20 OK 91 92 100 99 3.6-4.1 2.1/7402=67, 4.5/6168=53...(14) HB2 LYS 21 + HG3 LYS 21 OK 28 28 100 100 2.4-2.8 2.9=100 HB2 LEU 20 + HG3 LYS 21 OK 27 35 95 81 3.5-5.2 4.4/6189=34, 1.8/400=23...(12) HB2 GLU 75 - HG12 ILE 38 far 8 55 15 - 4.6-6.7 HB ILE 19 - HG3 LYS 21 far 0 28 0 - 5.8-7.8 HG12 ILE 19 - HG3 LYS 21 far 0 29 0 - 5.8-8.5 HG12 ILE 19 - HG LEU 20 far 0 93 0 - 6.0-6.6 HB2 LEU 20 - HG12 ILE 38 far 0 84 0 - 6.9-7.3 HB2 LYS 21 - HG LEU 20 far 0 92 0 - 7.1-7.8 HB2 GLU 14 - HG3 LYS 21 far 0 34 0 - 7.8-10.5 HB3 GLU 14 - HG3 LYS 21 far 0 32 0 - 8.5-11.1 HG2 GLU 13 - HG LEU 20 far 0 63 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 407 from cnoeabs.peaks (1.37, 1.62, 26.34 ppm; 4.24 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 20 + HG LEU 20 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 LEU 20 + HG3 LYS 21 OK 24 35 85 82 4.0-6.1 6181/4.7=44, 400=29...(11) HB3 LEU 20 - HG12 ILE 38 far 0 84 0 - 6.0-6.4 HG3 LYS 37 - HG12 ILE 38 far 0 79 0 - 7.0-7.8 QB ALA 48 - HG LEU 20 far 0 98 0 - 9.5-9.8 QB ALA 61 - HG12 ILE 38 far 0 59 0 - 9.7-10.1 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): 2 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 + HG12 ILE 38 OK 84 84 100 100 2.2-2.4 3.1=100 QD2 LEU 20 - HG12 ILE 38 far 0 84 0 - 3.9-4.4 QD1 LEU 17 - HG LEU 20 far 0 63 0 - 4.3-4.9 QD1 ILE 22 - HG3 LYS 21 far 0 34 0 - 4.7-6.7 QG2 ILE 38 - HG LEU 20 far 0 100 0 - 4.8-5.3 QD2 LEU 20 - HG3 LYS 21 far 0 35 0 - 5.3-7.1 QD1 LEU 17 - HG12 ILE 38 far 0 46 0 - 5.6-6.0 QD1 ILE 22 - HG LEU 20 far 0 99 0 - 6.9-7.6 HG2 LYS 51 - HG LEU 20 far 0 100 0 - 7.5-8.9 QG2 ILE 38 - HG3 LYS 21 far 0 35 0 - 7.6-9.8 HG3 LYS 51 - HG LEU 20 far 0 100 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 410 from cnoeabs.peaks (0.72, 1.62, 26.34 ppm; 3.20 A): 2 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 17 + HG3 LYS 21 OK 23 28 90 91 2.2-4.1 7462/1.8=35, 7473/3.6=30...(16) QD1 LEU 17 - HG LEU 20 far 0 90 0 - 4.3-4.9 QD1 LEU 20 - HG3 LYS 21 far 0 35 0 - 4.6-6.0 QD1 LEU 20 - HG12 ILE 38 far 0 84 0 - 5.5-5.7 QD1 LEU 17 - HG12 ILE 38 far 0 71 0 - 5.6-6.0 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 5 assignments used, quality = 1.00: * H LYS 21 + HG LEU 20 OK 100 100 100 100 4.6-4.9 6178/6168=86...(11) H LYS 21 + HG3 LYS 21 OK 35 35 100 100 1.8-3.4 4.7=100 H MET 76 - HG12 ILE 38 far 0 71 0 - 6.4-7.1 H LYS 21 - HG12 ILE 38 far 0 84 0 - 8.8-9.8 H GLY 32 - HG12 ILE 38 far 0 82 0 - 9.5-10.2 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 4.1-4.2 6168/2.1=92, 3.0/380=82...(12) H GLY 52 + HG3 LYS 51 OK 47 56 85 99 4.3-5.2 6667/3.0=70, 6668/3.0=53...(13) H GLY 52 + HG2 LYS 51 OK 22 56 40 99 3.6-5.2 6667/3.0=70, 6668/3.0=53...(12) H GLY 52 - QD2 LEU 20 far 0 92 0 - 6.5-6.9 H LEU 20 - HG2 LYS 51 far 0 67 0 - 8.2-10.0 H LEU 20 - HG3 LYS 51 far 0 67 0 - 8.7-10.5 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 11 assignments used, quality = 1.00: * HA LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.9-3.2 380=100, 381/2.1=56...(18) HA2 GLY 52 - HG2 LYS 51 far 3 55 5 - 3.5-6.2 HA2 GLY 52 - HG3 LYS 51 far 0 55 0 - 4.5-6.1 HA LEU 20 - HG2 LYS 51 far 0 67 0 - 6.5-8.3 HA LEU 20 - HG3 LYS 51 far 0 67 0 - 6.9-9.2 HA2 GLY 52 - QD2 LEU 20 far 0 90 0 - 7.4-7.7 HA GLU 40 - QD2 LEU 20 far 0 85 0 - 7.5-7.8 HA GLU 14 - QD2 LEU 20 far 0 100 0 - 8.4-8.7 HA GLU 56 - QD2 LEU 20 far 0 97 0 - 8.5-8.8 HA GLU 56 - HG2 LYS 51 far 0 62 0 - 9.0-11.8 HA GLU 56 - HG3 LYS 51 far 0 62 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 414 from cnoeabs.peaks (2.00, 0.76, 24.99 ppm; 4.01 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LEU 20 + QD2 LEU 20 OK 100 100 100 100 2.9-3.0 3.1=100 HB ILE 19 - QD2 LEU 20 far 0 92 0 - 5.0-5.4 HB3 HIS 4 - HG2 LYS 51 far 0 49 0 - 5.4-32.5 HB3 HIS 4 - HG3 LYS 51 far 0 48 0 - 5.7-31.4 HB2 LYS 21 - QD2 LEU 20 far 0 92 0 - 6.6-7.3 HG12 ILE 19 - QD2 LEU 20 far 0 93 0 - 6.8-7.4 HB2 GLU 75 - QD2 LEU 20 far 0 73 0 - 7.0-8.7 HB ILE 19 - HG2 LYS 51 far 0 56 0 - 7.0-9.0 HB ILE 19 - HG3 LYS 51 far 0 56 0 - 7.3-9.1 HG2 GLU 13 - QD2 LEU 20 far 0 63 0 - 7.5-8.7 HG12 ILE 19 - HG3 LYS 51 far 0 57 0 - 8.7-10.7 HG12 ILE 19 - HG2 LYS 51 far 0 57 0 - 8.8-10.9 HB2 LEU 20 - HG2 LYS 51 far 0 67 0 - 9.4-11.1 HB2 GLU 13 - QD2 LEU 20 far 0 89 0 - 9.4-10.0 HB2 LEU 20 - HG3 LYS 51 far 0 67 0 - 9.8-12.0 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 2.0-2.1 3.1=100 QB ALA 48 - HG3 LYS 51 far 0 63 0 - 5.7-7.2 QB ALA 48 - HG2 LYS 51 far 0 63 0 - 6.2-7.2 HG3 LYS 37 - QD2 LEU 20 far 0 97 0 - 8.5-9.4 QB ALA 48 - QD2 LEU 20 far 0 98 0 - 8.8-9.2 QB ALA 61 - QD2 LEU 20 far 0 78 0 - 8.9-9.2 HB3 LEU 20 - HG2 LYS 51 far 0 67 0 - 8.9-10.6 HB3 LEU 20 - HG3 LYS 51 far 0 67 0 - 9.3-11.5 HG2 LYS 80 - QD2 LEU 20 far 0 68 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 416 from cnoeabs.peaks (1.62, 0.76, 24.99 ppm; 3.21 A): 3 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 2.5-3.0 3.0=100 HB2 LYS 51 + HG3 LYS 51 OK 57 57 100 100 2.2-3.0 3.0=100 HG12 ILE 38 - QD2 LEU 20 far 0 100 0 - 3.9-4.4 HD2 LYS 21 - QD2 LEU 20 far 0 99 0 - 4.7-6.3 HD3 LYS 21 - QD2 LEU 20 far 0 99 0 - 5.1-7.4 HG3 LYS 21 - QD2 LEU 20 far 0 60 0 - 5.3-7.1 HD3 LYS 37 - QD2 LEU 20 far 0 97 0 - 6.8-7.7 HG LEU 20 - HG2 LYS 51 far 0 67 0 - 7.5-8.9 HB3 LEU 29 - QD2 LEU 20 far 0 65 0 - 7.5-8.2 HB2 LYS 51 - QD2 LEU 20 far 0 93 0 - 7.8-8.2 HG LEU 20 - HG3 LYS 51 far 0 67 0 - 7.8-9.7 HB3 MET 76 - QD2 LEU 20 far 0 99 0 - 8.9-9.6 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): 1 out of 4 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 far 0 90 0 - 3.4-3.8 QD1 LEU 20 - HG2 LYS 51 far 0 67 0 - 8.0-9.4 QD1 LEU 20 - HG3 LYS 51 far 0 67 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 419 from cnoeabs.peaks (8.69, 0.76, 24.99 ppm; 6.47 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 21 + QD2 LEU 20 OK 100 100 100 100 4.7-5.0 4.7=100 H MET 76 - QD2 LEU 20 far 0 90 0 - 7.5-8.3 H LYS 21 - HG2 LYS 51 far 0 67 0 - 9.3-11.5 H LYS 21 - HG3 LYS 51 far 0 67 0 - 9.9-12.1 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 2.3-2.7 6168/2.1=90, 4.7=74...(20) H GLY 52 - QD1 LEU 20 far 0 92 0 - 7.3-7.9 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 3.5-3.7 3.8=100 HA GLU 14 - QD1 LEU 20 far 0 100 0 - 6.1-6.4 HA GLU 40 - QD1 LEU 20 far 0 85 0 - 6.3-6.5 HA2 GLY 52 - QD1 LEU 20 far 0 90 0 - 8.8-9.3 HB2 SER 46 - QD1 LEU 20 far 0 90 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 422 from cnoeabs.peaks (2.00, 0.72, 26.09 ppm; 3.64 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 20 + QD1 LEU 20 OK 100 100 100 100 1.9-2.1 3.1=100 HB ILE 19 + QD1 LEU 20 OK 87 92 100 94 3.3-3.7 3.2/7440=47, 4.5/420=32...(14) HG12 ILE 19 - QD1 LEU 20 far 0 93 0 - 4.4-5.3 HG2 GLU 13 - QD1 LEU 20 far 0 63 0 - 5.7-6.8 HB2 LYS 21 - QD1 LEU 20 far 0 92 0 - 5.9-6.6 HB2 GLU 13 - QD1 LEU 20 far 0 89 0 - 7.5-8.0 HB2 GLU 14 - QD1 LEU 20 far 0 100 0 - 7.9-8.5 HB3 GLU 14 - QD1 LEU 20 far 0 97 0 - 7.9-8.6 HB2 GLU 75 - QD1 LEU 20 far 0 73 0 - 8.3-10.0 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 3 assignments used, quality = 1.00: * HB3 LEU 20 + QD1 LEU 20 OK 100 100 100 100 2.9-3.0 3.1=100 QB ALA 48 - QD1 LEU 20 far 0 98 0 - 8.5-9.1 HG3 LYS 37 - QD1 LEU 20 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 424 from cnoeabs.peaks (1.62, 0.72, 26.09 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 20 + QD1 LEU 20 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 21 - QD1 LEU 20 far 0 99 0 - 4.1-6.2 HD2 LYS 21 - QD1 LEU 20 far 0 99 0 - 4.2-5.2 HG3 LYS 21 - QD1 LEU 20 far 0 60 0 - 4.6-6.0 HG12 ILE 38 - QD1 LEU 20 far 0 100 0 - 5.5-5.7 HD3 LYS 37 - QD1 LEU 20 far 0 97 0 - 7.5-8.2 HB2 LYS 51 - QD1 LEU 20 far 0 93 0 - 8.4-8.9 HB3 LEU 29 - QD1 LEU 20 far 0 65 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 425 from cnoeabs.peaks (0.76, 0.72, 26.09 ppm; 2.40 A): 2 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 QD1 LEU 17 + QD1 LEU 20 OK 43 63 100 69 1.9-2.7 3.9/7446=17, 6183/4.7=12...(16) QG2 ILE 38 - QD1 LEU 20 far 0 100 0 - 3.5-3.9 QD1 ILE 22 - QD1 LEU 20 far 0 99 0 - 6.2-6.6 HG2 LYS 51 - QD1 LEU 20 far 0 100 0 - 8.0-9.4 HG3 LYS 51 - QD1 LEU 20 far 0 100 0 - 8.4-10.0 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 3.9-4.3 4.7=100 H MET 76 - QD1 LEU 20 far 0 90 0 - 9.4-10.2 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 20 92 25 88 4.3-4.6 ~6181=36, 6180/3.0=33...(10) HB ILE 19 - HA LYS 21 far 0 100 0 - 7.5-7.6 HG12 ILE 19 - HA LYS 21 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 431 from cnoeabs.peaks (1.79, 3.62, 60.09 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 21 + HA LYS 21 OK 100 100 100 100 2.3-2.6 3.0=100 HG2 ARG 25 - HA LYS 21 far 0 99 0 - 4.3-7.6 HG3 ARG 25 - HA LYS 21 far 0 100 0 - 4.5-7.9 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 1 assignment used, quality = 1.00: * HG2 LYS 21 + HA LYS 21 OK 100 100 100 100 3.0-3.9 467=97, 1.8/433=73...(32) Violated in 2 structures by 0.03 A. Peak 433 from cnoeabs.peaks (1.59, 3.62, 60.09 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 21 + HA LYS 21 OK 100 100 100 100 2.3-3.9 4.0=80, 1.8/432=74...(35) HB3 LEU 35 - HA LYS 21 far 0 97 0 - 5.4-6.0 HG LEU 20 - HA LYS 21 far 0 60 0 - 6.4-6.5 HB3 LEU 29 - HA LYS 21 far 0 100 0 - 7.0-7.8 HG12 ILE 38 - HA LYS 21 far 0 65 0 - 8.8-9.6 Violated in 1 structures by 0.01 A. Peak 434 from cnoeabs.peaks (1.63, 3.62, 60.09 ppm; 4.56 A increased from 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 21 + HA LYS 21 OK 100 100 100 100 2.2-4.6 3.0/432=80, 5.1=70...(29) HD3 LYS 21 + HA LYS 21 OK 100 100 100 100 3.9-4.5 3.0/432=80, 5.1=70...(28) HG LEU 20 - HA LYS 21 far 0 99 0 - 6.4-6.5 HG12 ILE 38 - HA LYS 21 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 435 from cnoeabs.peaks (1.63, 3.62, 60.09 ppm; 4.56 A increased from 3.84 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 21 + HA LYS 21 OK 100 100 100 100 2.2-4.6 3.0/432=80, 5.1=70...(29) * HD3 LYS 21 + HA LYS 21 OK 100 100 100 100 3.9-4.5 3.0/432=80, 5.1=70...(28) HG LEU 20 - HA LYS 21 far 0 99 0 - 6.4-6.5 HG12 ILE 38 - HA LYS 21 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 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 - 9.9-10.6 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 3 assignments used, quality = 1.00: * H SER 24 + HA LYS 21 OK 100 100 100 100 3.3-3.7 7512/8975=80...(14) H HIS 23 + HA LYS 21 OK 56 63 100 89 4.3-4.9 6224/3.6=50, 6222/3.0=33...(7) H THR 30 - HA LYS 21 far 0 93 0 - 9.7-10.7 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 4.1-4.7 615=100, 2.8/8975=96...(6) HA ASP 18 + HA LYS 21 OK 97 97 100 100 5.4-5.6 310/3.0=93, 6175/3.0=91...(12) HA MET 27 - HA LYS 21 far 0 60 0 - 9.7-10.3 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 1 assignment used, quality = 1.00: * HB3 SER 24 + HA LYS 21 OK 100 100 100 100 2.5-4.2 621=100, 2.8/8975=94...(7) 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 2.9-3.6 310=100, 311/1.8=67...(15) HB2 SER 24 - HB2 LYS 21 far 0 97 0 - 7.0-7.5 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 2.4-2.9 4.0=89, 6187/1.8=81...(14) 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 91 97 100 93 4.0-4.5 3.0/6203=63, ~6204=28...(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 HG3 ARG 25 - HB2 LYS 21 far 0 100 0 - 4.5-8.7 HG2 ARG 25 - HB2 LYS 21 far 0 99 0 - 4.9-8.3 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 2.4-2.9 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 4 assignments used, quality = 1.00: * HG3 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 LEU 35 - HB2 LYS 21 far 0 97 0 - 6.4-7.6 HG LEU 20 - HB2 LYS 21 far 0 60 0 - 7.1-7.8 HB3 LEU 29 - HB2 LYS 21 far 0 100 0 - 9.7-10.5 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 3 assignments used, quality = 1.00: * HD2 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.9-3.6 3.6=90, ~462=39, ~461=39...(28) HD3 LYS 21 + HB2 LYS 21 OK 85 100 85 100 2.0-4.2 3.6=90, 462/1.8=61...(28) HG LEU 20 - HB2 LYS 21 far 0 99 0 - 7.1-7.8 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 3 assignments used, quality = 1.00: HD2 LYS 21 + HB2 LYS 21 OK 100 100 100 100 2.9-3.6 3.6=90, ~462=39, ~461=39...(28) * HD3 LYS 21 + HB2 LYS 21 OK 85 100 85 100 2.0-4.2 3.6=90, 462/1.8=61...(28) HG LEU 20 - HB2 LYS 21 far 0 99 0 - 7.1-7.8 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 2.5-2.9 6203=100, 6194/443=66...(13) Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (4.34, 1.79, 32.03 ppm; 4.68 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HB3 LYS 21 OK 100 100 100 100 4.5-4.5 311=100, 310/1.8=98...(16) HB2 SER 24 - HB3 LYS 21 far 0 97 0 - 6.2-6.8 Violated in 0 structures by 0.00 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 3.5-3.6 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 2.3-2.6 3.0=100 HA ILE 22 + HB3 LYS 21 OK 45 97 50 93 4.2-5.0 3.0/6204=40, ~6203=36...(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 6 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 - 5.7-6.0 HB ILE 19 - HB3 LYS 21 far 0 100 0 - 8.3-8.4 HG12 ILE 19 - HB3 LYS 21 far 0 100 0 - 8.4-8.6 HB3 GLU 14 - HB3 LYS 21 far 0 71 0 - 9.6-12.2 HB2 GLU 14 - HB3 LYS 21 far 0 97 0 - 9.9-11.6 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 2.2-3.0 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 4 assignments used, quality = 1.00: * HG3 LYS 21 + HB3 LYS 21 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 35 - HB3 LYS 21 far 0 97 0 - 6.7-6.9 HG LEU 20 - HB3 LYS 21 far 0 60 0 - 8.1-8.3 HB3 LEU 29 - HB3 LYS 21 far 0 100 0 - 8.4-9.1 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 3 assignments used, quality = 1.00: HD3 LYS 21 + HB3 LYS 21 OK 100 100 100 100 3.0-3.8 3.6=77, 493/2.9=35...(28) * HD2 LYS 21 + HB3 LYS 21 OK 25 100 25 100 2.8-4.1 3.6=77, 1.8/502=36...(28) HG LEU 20 - HB3 LYS 21 far 0 99 0 - 8.1-8.3 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 3 assignments used, quality = 1.00: * HD3 LYS 21 + HB3 LYS 21 OK 100 100 100 100 3.0-3.8 3.6=77, 493/2.9=35...(28) HD2 LYS 21 + HB3 LYS 21 OK 25 100 25 100 2.8-4.1 3.6=77, 1.8/502=36...(28) HG LEU 20 - HB3 LYS 21 far 0 99 0 - 8.1-8.3 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 2.2-5.0 4.8=100 HB2 CYS 54 - HB3 LYS 21 far 0 100 0 - 8.5-10.5 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 3.4-4.1 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 1 assignment used, quality = 1.00: * H LYS 21 + HG2 LYS 21 OK 100 100 100 100 1.8-4.0 6188=100, 6189/1.8=99...(17) 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 2 assignments used, quality = 1.00: * HA LYS 21 + HG2 LYS 21 OK 100 100 100 100 3.0-3.9 432=100, 433/1.8=74...(32) HA ILE 22 - HG2 LYS 21 far 0 97 0 - 5.9-6.6 Violated in 2 structures by 0.02 A. Peak 468 from cnoeabs.peaks (1.98, 1.25, 26.00 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.4-2.9 2.9=100 HB2 LEU 20 - HG2 LYS 21 far 5 92 5 - 3.8-5.7 HB ILE 19 - HG2 LYS 21 far 0 100 0 - 5.8-9.0 HG12 ILE 19 - HG2 LYS 21 far 0 100 0 - 5.8-9.3 HB2 GLU 14 - HG2 LYS 21 far 0 97 0 - 7.5-10.7 HB3 GLU 14 - HG2 LYS 21 far 0 71 0 - 8.4-11.4 HG2 GLU 13 - HG2 LYS 21 far 0 95 0 - 9.1-10.7 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 2.2-3.0 2.9=100 HG2 ARG 25 - HG2 LYS 21 far 0 99 0 - 5.4-9.8 HG3 ARG 25 - HG2 LYS 21 far 0 100 0 - 5.5-9.8 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): 1 out of 5 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 far 0 97 0 - 5.2-6.3 HG LEU 20 - HG2 LYS 21 far 0 60 0 - 6.2-8.3 HB3 LEU 29 - HG2 LYS 21 far 0 100 0 - 7.7-10.5 HG12 ILE 38 - HG2 LYS 21 far 0 65 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (1.63, 1.25, 26.00 ppm; 3.02 A increased from 2.84 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 * HD2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 20 - HG2 LYS 21 far 0 99 0 - 6.2-8.3 HG12 ILE 38 - HG2 LYS 21 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (1.63, 1.25, 26.00 ppm; 3.02 A increased from 2.84 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 20 - HG2 LYS 21 far 0 99 0 - 6.2-8.3 HG12 ILE 38 - HG2 LYS 21 far 0 99 0 - 9.5-11.0 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 2.1-3.8 3.6=100 HB2 CYS 54 - HG2 LYS 21 far 0 100 0 - 8.8-11.2 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 1 assignment used, quality = 1.00: * HE3 LYS 21 + HG2 LYS 21 OK 100 100 100 100 2.2-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (8.69, 1.59, 26.00 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 21 + HG3 LYS 21 OK 100 100 100 100 1.8-3.4 6189=100, 6188/1.8=76...(20) H LYS 21 - HG LEU 20 far 2 35 5 - 4.6-4.9 H MET 76 - HG12 ILE 38 far 0 52 0 - 6.4-7.1 H LYS 21 - HG12 ILE 38 far 0 64 0 - 8.8-9.8 H GLY 32 - HG12 ILE 38 far 0 61 0 - 9.5-10.2 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 7 assignments used, quality = 1.00: * HA LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.3-3.9 433=100, 432/1.8=82...(35) HA ILE 38 + HG12 ILE 38 OK 63 63 100 100 3.7-3.8 3.8=100 HA ILE 22 - HG3 LYS 21 far 0 97 0 - 5.8-6.5 HA LYS 21 - HG LEU 20 far 0 35 0 - 6.4-6.5 HA ILE 38 - HG LEU 20 far 0 34 0 - 8.0-8.6 HA ILE 22 - HG LEU 20 far 0 32 0 - 8.7-8.9 HA LYS 21 - HG12 ILE 38 far 0 64 0 - 8.8-9.6 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 15 assignments used, quality = 1.00: * HB2 LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.4-2.8 2.9=100 HB2 LEU 20 + HG3 LYS 21 OK 76 92 95 88 3.5-5.2 4.4/6189=53...(11) HB ILE 19 + HG LEU 20 OK 33 35 100 94 3.6-4.1 2.1/7402=34, ~7440=34...(11) HB2 LEU 20 + HG LEU 20 OK 28 28 100 100 2.8-2.9 3.0=100 HG2 GLU 75 - HG12 ILE 38 poor 10 50 20 - 4.5-7.2 HB2 GLU 75 - HG12 ILE 38 far 6 60 10 - 4.6-6.7 HB ILE 19 - HG3 LYS 21 far 0 100 0 - 5.8-7.8 HG12 ILE 19 - HG3 LYS 21 far 0 100 0 - 5.8-8.5 HG12 ILE 19 - HG LEU 20 far 0 35 0 - 6.0-6.6 HB2 LEU 20 - HG12 ILE 38 far 0 53 0 - 6.9-7.3 HB2 LYS 21 - HG LEU 20 far 0 35 0 - 7.1-7.8 HB2 GLU 14 - HG3 LYS 21 far 0 97 0 - 7.8-10.5 HB3 GLU 14 - HG3 LYS 21 far 0 71 0 - 8.5-11.1 HG2 GLU 13 - HG3 LYS 21 far 0 95 0 - 9.1-9.8 HG2 GLU 13 - HG LEU 20 far 0 30 0 - 9.2-10.6 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 8 assignments used, quality = 1.00: * HB3 LYS 21 + HG3 LYS 21 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 ARG 25 - HG3 LYS 21 far 0 99 0 - 6.0-9.9 HG3 ARG 25 - HG3 LYS 21 far 0 100 0 - 6.2-10.1 HB3 GLU 49 - HG LEU 20 far 0 29 0 - 7.6-9.0 HB3 LYS 21 - HG LEU 20 far 0 35 0 - 8.1-8.3 HG2 PRO 11 - HG LEU 20 far 0 31 0 - 9.3-10.1 HG3 ARG 25 - HG LEU 20 far 0 35 0 - 9.4-12.7 HG2 ARG 25 - HG LEU 20 far 0 34 0 - 9.4-12.6 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 5 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 21 - HG LEU 20 far 0 35 0 - 6.2-8.3 HG2 LYS 37 - HG12 ILE 38 far 0 33 0 - 6.9-7.5 QG2 THR 70 - HG12 ILE 38 far 0 57 0 - 8.5-9.2 HG2 LYS 21 - HG12 ILE 38 far 0 64 0 - 9.5-11.0 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 95 100 100 95 2.2-3.0 3.0=64, 1.8/504=34...(22) HD3 LYS 21 + HG3 LYS 21 OK 94 100 100 94 2.3-3.0 3.0=64, 1.8/504=33...(19) HD3 LYS 37 - HG12 ILE 38 far 0 52 0 - 4.5-6.2 HD2 LYS 21 - HG LEU 20 far 0 35 0 - 5.7-7.4 HD3 LYS 21 - HG LEU 20 far 0 35 0 - 5.8-8.1 HG LEU 20 - HG3 LYS 21 far 0 99 0 - 6.2-7.8 HG12 ILE 38 - HG LEU 20 far 0 33 0 - 7.1-7.7 HG LEU 20 - HG12 ILE 38 far 0 62 0 - 7.1-7.7 HB2 LYS 51 - HG LEU 20 far 0 33 0 - 8.1-8.5 HG12 ILE 38 - HG3 LYS 21 far 0 99 0 - 8.2-11.0 HD2 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.2-9.8 HB3 MET 76 - HG12 ILE 38 far 0 64 0 - 8.3-9.0 HD3 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.3-11.3 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 95 100 100 95 2.2-3.0 3.0=64, 1.8/504=34...(22) * HD3 LYS 21 + HG3 LYS 21 OK 94 100 100 94 2.3-3.0 3.0=64, 1.8/504=33...(19) HD3 LYS 37 - HG12 ILE 38 far 0 52 0 - 4.5-6.2 HD2 LYS 21 - HG LEU 20 far 0 35 0 - 5.7-7.4 HD3 LYS 21 - HG LEU 20 far 0 35 0 - 5.8-8.1 HG LEU 20 - HG3 LYS 21 far 0 99 0 - 6.2-7.8 HG12 ILE 38 - HG LEU 20 far 0 33 0 - 7.1-7.7 HG LEU 20 - HG12 ILE 38 far 0 62 0 - 7.1-7.7 HB2 LYS 51 - HG LEU 20 far 0 33 0 - 8.1-8.5 HG12 ILE 38 - HG3 LYS 21 far 0 99 0 - 8.2-11.0 HD2 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.2-9.8 HB3 MET 76 - HG12 ILE 38 far 0 64 0 - 8.3-9.0 HD3 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.91, 1.59, 26.00 ppm; 4.87 A): 1 out of 8 assignments used, quality = 1.00: * HE2 LYS 21 + HG3 LYS 21 OK 100 100 100 100 3.0-4.2 3.6=100 HB2 CYS 54 - HG LEU 20 poor 17 35 50 - 3.5-6.2 HE3 LYS 37 - HG12 ILE 38 poor 15 60 25 - 5.2-8.1 HB3 ASP 73 - HG12 ILE 38 far 0 47 0 - 7.0-7.4 HB2 CYS 54 - HG3 LYS 21 far 0 100 0 - 7.3-10.8 HE2 LYS 21 - HG LEU 20 far 0 35 0 - 7.6-9.7 HB2 CYS 54 - HG12 ILE 38 far 0 63 0 - 7.9-10.1 HE2 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.1-11.7 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 2.9-3.6 3.6=100 HB2 PHE 74 + HG12 ILE 38 OK 64 64 100 100 2.8-3.1 8753/2.1=91, 8751/1.8=79...(16) HE3 LYS 21 - HG LEU 20 far 0 35 0 - 7.7-9.6 HE3 LYS 21 - HG12 ILE 38 far 0 64 0 - 8.2-11.2 HB2 PHE 74 - HG LEU 20 far 0 35 0 - 8.5-9.2 HB2 PHE 74 - HG3 LYS 21 far 0 100 0 - 9.8-12.8 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 6189/3.0=82, 6188/3.0=65...(23) H LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.6-3.5 6189/3.0=82, 6188/3.0=65...(21) Violated in 0 structures by 0.00 A. Peak 489 from cnoeabs.peaks (3.62, 1.63, 29.40 ppm; 4.53 A increased from 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.2-4.6 432/3.0=79, 433/3.0=79...(29) HA LYS 21 + HD3 LYS 21 OK 100 100 100 100 3.9-4.5 432/3.0=79, 433/3.0=79...(28) HA ILE 22 - HD3 LYS 21 far 0 97 0 - 6.2-7.8 HA ILE 22 - HD2 LYS 21 far 0 97 0 - 6.5-7.8 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 14 assignments used, quality = 1.00: * HB2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.9-3.6 3.6=97, ~462=40, ~461=40...(29) HB2 LYS 21 + HD3 LYS 21 OK 85 100 85 100 2.0-4.2 3.6=97, 1.8/462=63...(29) HB2 LEU 20 + HD2 LYS 21 OK 49 92 75 71 3.0-4.6 391=19, 4.4/488=15...(14) HB2 LEU 20 - HD3 LYS 21 far 14 92 15 - 3.0-5.4 HB3 GLU 14 - HD2 LYS 21 far 0 71 0 - 6.3-10.7 HG12 ILE 19 - HD3 LYS 21 far 0 100 0 - 6.5-7.6 HB ILE 19 - HD2 LYS 21 far 0 100 0 - 6.5-7.8 HB ILE 19 - HD3 LYS 21 far 0 100 0 - 6.6-7.5 HG12 ILE 19 - HD2 LYS 21 far 0 100 0 - 6.6-7.9 HB3 GLU 14 - HD3 LYS 21 far 0 71 0 - 6.7-9.2 HB2 GLU 14 - HD2 LYS 21 far 0 97 0 - 6.9-9.5 HB2 GLU 14 - HD3 LYS 21 far 0 97 0 - 7.0-8.6 HG2 GLU 13 - HD2 LYS 21 far 0 95 0 - 7.7-9.6 HG2 GLU 13 - HD3 LYS 21 far 0 95 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (1.79, 1.63, 29.40 ppm; 3.44 A increased from 3.06 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 3.0-3.8 3.6=89, 2.9/493=38...(28) * HB3 LYS 21 + HD2 LYS 21 OK 80 100 80 100 2.8-4.1 3.6=89, 461/1.8=61...(28) HG3 ARG 25 - HD3 LYS 21 far 0 100 0 - 6.5-10.9 HG2 ARG 25 - HD3 LYS 21 far 0 99 0 - 6.8-11.2 HG3 ARG 25 - HD2 LYS 21 far 0 100 0 - 6.9-11.7 HG2 ARG 25 - HD2 LYS 21 far 0 99 0 - 6.9-11.1 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 2 assignments used, quality = 1.00: HG2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 * HG2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 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 = 0.99: HG3 LYS 21 + HD3 LYS 21 OK 90 100 100 90 2.3-3.0 3.0=53, 484/1.8=28...(19) * HG3 LYS 21 + HD2 LYS 21 OK 87 100 95 91 2.2-3.0 3.0=53, 483/1.8=28...(22) HB3 LEU 35 - HD3 LYS 21 far 0 97 0 - 3.7-6.6 HB3 LEU 35 - HD2 LYS 21 far 0 97 0 - 3.9-5.0 HG LEU 20 - HD2 LYS 21 far 0 60 0 - 5.7-7.4 HG LEU 20 - HD3 LYS 21 far 0 60 0 - 5.8-8.1 HB3 LEU 29 - HD2 LYS 21 far 0 100 0 - 7.7-10.6 HG12 ILE 38 - HD2 LYS 21 far 0 65 0 - 8.2-9.8 HG12 ILE 38 - HD3 LYS 21 far 0 65 0 - 8.3-11.3 HB3 LEU 29 - HD3 LYS 21 far 0 100 0 - 9.1-11.1 Violated in 1 structures by 0.00 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 + HD3 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 54 - HD2 LYS 21 far 0 100 0 - 6.8-11.0 HB2 CYS 54 - HD3 LYS 21 far 0 100 0 - 8.0-11.6 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 3 assignments used, quality = 1.00: * HE3 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 74 - HD2 LYS 21 far 0 100 0 - 9.7-12.0 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 6189/3.0=82, 6188/3.0=65...(23) * H LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.6-3.5 6189/3.0=82, 6188/3.0=65...(21) Violated in 0 structures by 0.00 A. Peak 500 from cnoeabs.peaks (3.62, 1.63, 29.40 ppm; 4.53 A increased from 4.26 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.2-4.6 432/3.0=79, 433/3.0=79...(29) * HA LYS 21 + HD3 LYS 21 OK 100 100 100 100 3.9-4.5 432/3.0=79, 433/3.0=79...(28) HA ILE 22 - HD3 LYS 21 far 0 97 0 - 6.2-7.8 HA ILE 22 - HD2 LYS 21 far 0 97 0 - 6.5-7.8 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 14 assignments used, quality = 1.00: HB2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.9-3.6 3.6=97, ~462=40, ~461=40...(29) * HB2 LYS 21 + HD3 LYS 21 OK 85 100 85 100 2.0-4.2 3.6=97, 1.8/462=63...(29) HB2 LEU 20 + HD2 LYS 21 OK 49 92 75 71 3.0-4.6 391=19, 4.4/488=15...(14) HB2 LEU 20 - HD3 LYS 21 far 14 92 15 - 3.0-5.4 HB3 GLU 14 - HD2 LYS 21 far 0 71 0 - 6.3-10.7 HG12 ILE 19 - HD3 LYS 21 far 0 100 0 - 6.5-7.6 HB ILE 19 - HD2 LYS 21 far 0 100 0 - 6.5-7.8 HB ILE 19 - HD3 LYS 21 far 0 100 0 - 6.6-7.5 HG12 ILE 19 - HD2 LYS 21 far 0 100 0 - 6.6-7.9 HB3 GLU 14 - HD3 LYS 21 far 0 71 0 - 6.7-9.2 HB2 GLU 14 - HD2 LYS 21 far 0 97 0 - 6.9-9.5 HB2 GLU 14 - HD3 LYS 21 far 0 97 0 - 7.0-8.6 HG2 GLU 13 - HD2 LYS 21 far 0 95 0 - 7.7-9.6 HG2 GLU 13 - HD3 LYS 21 far 0 95 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (1.79, 1.63, 29.40 ppm; 3.44 A increased from 3.06 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 3.0-3.8 3.6=89, 2.9/493=38...(28) HB3 LYS 21 + HD2 LYS 21 OK 80 100 80 100 2.8-4.1 3.6=89, 461/1.8=61...(28) HG3 ARG 25 - HD3 LYS 21 far 0 100 0 - 6.5-10.9 HG2 ARG 25 - HD3 LYS 21 far 0 99 0 - 6.8-11.2 HG3 ARG 25 - HD2 LYS 21 far 0 100 0 - 6.9-11.7 HG2 ARG 25 - HD2 LYS 21 far 0 99 0 - 6.9-11.1 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 2 assignments used, quality = 1.00: * HG2 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.5-3.0 3.0=100 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 = 0.99: * HG3 LYS 21 + HD3 LYS 21 OK 90 100 100 90 2.3-3.0 3.0=53, 484/1.8=28...(19) HG3 LYS 21 + HD2 LYS 21 OK 87 100 95 91 2.2-3.0 3.0=53, 483/1.8=28...(22) HB3 LEU 35 - HD3 LYS 21 far 0 97 0 - 3.7-6.6 HB3 LEU 35 - HD2 LYS 21 far 0 97 0 - 3.9-5.0 HG LEU 20 - HD2 LYS 21 far 0 60 0 - 5.7-7.4 HG LEU 20 - HD3 LYS 21 far 0 60 0 - 5.8-8.1 HB3 LEU 29 - HD2 LYS 21 far 0 100 0 - 7.7-10.6 HG12 ILE 38 - HD2 LYS 21 far 0 65 0 - 8.2-9.8 HG12 ILE 38 - HD3 LYS 21 far 0 65 0 - 8.3-11.3 HB3 LEU 29 - HD3 LYS 21 far 0 100 0 - 9.1-11.1 Violated in 1 structures by 0.00 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 + HD3 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 54 - HD2 LYS 21 far 0 100 0 - 6.8-11.0 HB2 CYS 54 - HD3 LYS 21 far 0 100 0 - 8.0-11.6 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 3 assignments used, quality = 1.00: HE3 LYS 21 + HD2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 * HE3 LYS 21 + HD3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 74 - HD2 LYS 21 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 512 from cnoeabs.peaks (1.98, 2.91, 41.52 ppm; 4.91 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 3.0-5.2 4.8=100 HB2 GLU 75 - HE3 LYS 37 poor 18 64 90 32 2.1-5.9 8775/1.8=18, 357/7861=8...(4) HB2 LEU 20 - HE2 LYS 21 far 14 92 15 - 4.8-6.9 HG2 GLU 75 - HE3 LYS 37 poor 7 55 45 27 2.0-8.3 ~8775=11, 8786/7861=9 HB3 GLU 14 - HE2 LYS 21 far 4 71 5 - 5.2-11.2 HB2 GLU 14 - HE2 LYS 21 far 0 97 0 - 5.5-9.8 HG2 GLU 13 - HE2 LYS 21 far 0 95 0 - 7.1-10.6 HG12 ILE 19 - HE2 LYS 21 far 0 100 0 - 8.1-9.8 HG2 GLU 13 - HE3 LYS 37 far 0 60 0 - 8.5-12.8 HB ILE 19 - HE2 LYS 21 far 0 100 0 - 8.6-9.6 HB3 ARG 63 - HE2 LYS 80 far 0 77 0 - 9.2-14.4 HB2 GLU 13 - HE3 LYS 37 far 0 68 0 - 9.5-14.1 HB2 GLU 13 - HE2 LYS 21 far 0 100 0 - 9.9-13.3 Violated in 2 structures by 0.02 A. Peak 513 from cnoeabs.peaks (1.79, 2.91, 41.52 ppm; 5.12 A increased from 4.82 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.2-5.0 4.8=100 QE MET 76 + HE2 LYS 80 OK 20 74 40 69 4.8-7.0 8797/5.2=61, 2565/5.8=19 QE MET 76 - HE3 LYS 80 far 8 75 10 - 5.7-7.2 HB2 LYS 84 - HE3 LYS 80 far 6 57 10 - 3.1-14.6 HB2 LYS 84 - HE2 LYS 80 far 6 56 10 - 3.4-15.7 HG2 ARG 25 - HE2 LYS 21 far 0 99 0 - 6.2-12.3 HG3 ARG 25 - HE2 LYS 21 far 0 100 0 - 6.4-12.7 QE MET 76 - HE3 LYS 37 far 0 65 0 - 9.6-12.1 HG2 ARG 63 - HE2 LYS 80 far 0 50 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 514 from cnoeabs.peaks (1.25, 2.91, 41.52 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.1-3.8 3.6=100 HG2 LYS 37 + HE3 LYS 37 OK 36 36 100 100 1.9-4.1 3.9=100 QG2 THR 70 - HE3 LYS 37 far 0 61 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (1.59, 2.91, 41.52 ppm; 3.29 A): 3 out of 9 assignments used, quality = 0.94: HD2 LYS 37 + HE3 LYS 37 OK 68 68 100 100 2.2-2.9 3.0=100 * HG3 LYS 21 + HE2 LYS 21 OK 64 100 65 98 3.0-4.2 3.6=76, 504/3.0=34...(17) HD3 LYS 37 + HE3 LYS 37 OK 52 52 100 100 2.2-3.0 3.0=100 HB3 LEU 35 - HE2 LYS 21 far 5 97 5 - 3.5-7.1 HG12 ILE 38 - HE3 LYS 37 far 0 38 0 - 5.2-8.1 HB3 LEU 29 - HE2 LYS 21 far 0 100 0 - 7.5-11.6 HG LEU 20 - HE2 LYS 21 far 0 60 0 - 7.6-9.7 HG12 ILE 38 - HE2 LYS 21 far 0 65 0 - 8.1-11.7 HB3 LEU 35 - HE3 LYS 37 far 0 64 0 - 8.9-10.4 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 9 assignments used, quality = 1.00: HD3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 56 56 100 100 2.2-3.0 3.0=100 HG12 ILE 38 - HE3 LYS 37 far 0 65 0 - 5.2-8.1 HG LEU 20 - HE2 LYS 21 far 0 99 0 - 7.6-9.7 HB3 MET 76 - HE3 LYS 37 far 0 69 0 - 7.8-11.6 HG12 ILE 38 - HE2 LYS 21 far 0 99 0 - 8.1-11.7 HB3 MET 76 - HE2 LYS 80 far 0 78 0 - 8.3-10.9 HB3 MET 76 - HE3 LYS 80 far 0 79 0 - 9.0-11.4 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 9 assignments used, quality = 1.00: * HD3 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 21 + HE2 LYS 21 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 56 56 100 100 2.2-3.0 3.0=100 HG12 ILE 38 - HE3 LYS 37 far 0 65 0 - 5.2-8.1 HG LEU 20 - HE2 LYS 21 far 0 99 0 - 7.6-9.7 HB3 MET 76 - HE3 LYS 37 far 0 69 0 - 7.8-11.6 HG12 ILE 38 - HE2 LYS 21 far 0 99 0 - 8.1-11.7 HB3 MET 76 - HE2 LYS 80 far 0 78 0 - 8.3-10.9 HB3 MET 76 - HE3 LYS 80 far 0 79 0 - 9.0-11.4 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 3 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 - 6.0-10.1 HB2 PHE 74 - HE2 LYS 21 far 0 100 0 - 10.0-13.7 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 7 assignments used, quality = 1.00: * HB2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 3.8-5.1 4.8=100 HB2 LEU 20 + HE3 LYS 21 OK 58 92 70 90 5.0-6.8 7431/7474=45...(8) HB2 GLU 14 - HE3 LYS 21 far 0 97 0 - 6.5-9.0 HB3 GLU 14 - HE3 LYS 21 far 0 71 0 - 6.8-10.5 HG2 GLU 13 - HE3 LYS 21 far 0 95 0 - 7.6-9.8 HB ILE 19 - HE3 LYS 21 far 0 100 0 - 8.7-9.9 HG12 ILE 19 - HE3 LYS 21 far 0 100 0 - 8.8-9.8 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 3 assignments used, quality = 1.00: * HB3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.7-4.9 4.8=100 HG2 ARG 25 - HE3 LYS 21 far 0 99 0 - 7.0-11.9 HG3 ARG 25 - HE3 LYS 21 far 0 100 0 - 7.3-12.4 Violated in 0 structures by 0.00 A. Peak 525 from cnoeabs.peaks (1.25, 2.76, 41.52 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.2-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (1.59, 2.76, 41.52 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.9-3.6 3.6=100 HB3 LEU 35 - HE3 LYS 21 far 5 97 5 - 3.7-6.4 HB3 LEU 29 - HE3 LYS 21 far 0 100 0 - 7.5-10.4 HG LEU 20 - HE3 LYS 21 far 0 60 0 - 7.7-9.6 HG12 ILE 38 - HE3 LYS 21 far 0 65 0 - 8.2-11.2 Violated in 1 structures by 0.00 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 2.3-3.0 3.0=100 HD3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 20 - HE3 LYS 21 far 0 99 0 - 7.7-9.6 HG12 ILE 38 - HE3 LYS 21 far 0 99 0 - 8.2-11.2 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 2.3-3.0 3.0=100 * HD3 LYS 21 + HE3 LYS 21 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 20 - HE3 LYS 21 far 0 99 0 - 7.7-9.6 HG12 ILE 38 - HE3 LYS 21 far 0 99 0 - 8.2-11.2 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 - 9.7-12.8 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 2.8-2.9 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 2.3-2.4 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 2.6-2.8 561=88, 1.8/537=77...(19) HD2 LYS 26 - HA ILE 22 far 0 99 0 - 5.0-9.3 HD3 LYS 26 - HA ILE 22 far 0 99 0 - 5.1-9.3 HB2 LYS 26 - HA ILE 22 far 0 63 0 - 6.7-9.1 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 2.7-2.8 569=86, 1.8/536=67...(22) QG2 ILE 19 - HA ILE 22 far 0 97 0 - 5.9-6.2 QD1 LEU 29 - HA ILE 22 far 0 97 0 - 6.4-7.3 QG1 VAL 50 - HA ILE 22 far 0 90 0 - 7.1-7.7 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 3.8-3.9 577=94, 2.1/537=82...(18) QD1 LEU 17 - HA ILE 22 far 0 78 0 - 7.5-8.3 QD2 LEU 20 - HA ILE 22 far 0 99 0 - 8.2-8.5 HG2 LYS 51 - HA ILE 22 far 0 99 0 - 9.1-11.5 HG3 LYS 51 - HA ILE 22 far 0 100 0 - 9.6-11.9 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 58 63 100 92 3.6-3.9 4.6/540=41, 6242=31...(12) 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 3 assignments used, quality = 1.00: * H ARG 25 + HA ILE 22 OK 100 100 100 100 3.2-3.7 6265/542=70, 6256=60...(12) HD2 HIS 23 - HA ILE 22 far 0 100 0 - 6.9-7.2 HZ PHE 74 - HA ILE 22 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 541 from cnoeabs.peaks (1.92, 3.61, 64.82 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 25 + HA ILE 22 OK 100 100 100 100 3.5-4.7 1.8/542=87, 636=84...(10) Violated in 0 structures by 0.00 A. Peak 542 from cnoeabs.peaks (2.03, 3.61, 64.82 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ARG 25 + HA ILE 22 OK 99 100 100 99 2.1-4.0 1.8/541=70, 6265/540=59...(10) HB3 LYS 26 - HA ILE 22 far 0 90 0 - 7.4-9.1 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 2.8-3.0 333=100, 7486/578=59...(16) 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 2.4-2.5 6212=100, 6214/562=60...(16) H LYS 51 - HB ILE 22 far 0 90 0 - 8.3-9.0 H THR 55 - HB ILE 22 far 0 78 0 - 9.9-11.0 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 - 5.8-5.9 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 2.6-2.7 2.9=100 HD2 LYS 26 - HB ILE 22 far 0 99 0 - 6.1-11.1 HD3 LYS 26 - HB ILE 22 far 0 99 0 - 6.4-10.5 HB2 LYS 26 - HB ILE 22 far 0 63 0 - 8.2-10.4 HB2 LYS 51 - HB ILE 22 far 0 71 0 - 9.6-10.2 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 3.0-3.0 2.9=100 QG2 ILE 19 + HB ILE 22 OK 96 97 100 100 3.5-3.7 3.2/333=57, 9058=55...(20) QG1 VAL 50 - HB ILE 22 far 0 90 0 - 5.2-5.8 QD1 LEU 29 - HB ILE 22 far 0 97 0 - 7.7-8.5 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 5 assignments used, quality = 1.00: * QD1 ILE 22 + HB ILE 22 OK 100 100 100 100 2.1-2.2 3.2=100 HG2 LYS 51 - HB ILE 22 far 0 99 0 - 7.1-9.6 QD1 LEU 17 - HB ILE 22 far 0 78 0 - 7.3-8.0 QD2 LEU 20 - HB ILE 22 far 0 99 0 - 7.5-7.7 HG3 LYS 51 - HB ILE 22 far 0 100 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 551 from cnoeabs.peaks (8.14, 1.73, 38.22 ppm; 3.70 A): 1 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 far 0 63 0 - 4.5-4.8 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 - 8.0-8.7 H THR 55 - QG2 ILE 22 far 0 78 0 - 8.8-9.9 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 2.3-2.4 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 3.1-3.2 3.2=100 HD2 LYS 26 - QG2 ILE 22 far 10 99 10 - 3.7-7.8 HD3 LYS 26 - QG2 ILE 22 far 5 99 5 - 4.0-7.6 HB2 LYS 26 - QG2 ILE 22 far 0 63 0 - 5.8-7.8 HB2 LYS 51 - QG2 ILE 22 far 0 71 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (1.01, 0.39, 16.16 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.1-2.2 3.2=100 QG2 ILE 19 - QG2 ILE 22 far 0 97 0 - 4.1-4.3 QG1 VAL 50 - QG2 ILE 22 far 0 90 0 - 5.7-6.3 QD1 LEU 29 - QG2 ILE 22 far 0 97 0 - 7.1-7.9 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 5 assignments used, quality = 1.00: * QD1 ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.3-2.5 579=100, 578/2.1=53...(16) HG2 LYS 51 - QG2 ILE 22 far 0 99 0 - 6.2-8.2 HG3 LYS 51 - QG2 ILE 22 far 0 100 0 - 6.6-8.2 QD1 LEU 17 - QG2 ILE 22 far 0 78 0 - 7.6-8.2 QD2 LEU 20 - QG2 ILE 22 far 0 99 0 - 7.6-7.9 Violated in 0 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 3.1-3.6 6227=100, 6226/2.1=84...(15) H SER 24 + QG2 ILE 22 OK 57 63 95 96 4.4-4.7 3.6/7508=53, 4.6/6227=42...(13) 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 6 assignments used, quality = 1.00: * H ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.2-2.4 6214=100, 6215/1.8=69...(17) H ILE 22 - HD2 LYS 26 far 0 98 0 - 7.0-11.5 H ILE 22 - HD3 LYS 26 far 0 98 0 - 7.1-11.0 H THR 55 - HD2 LYS 26 far 0 74 0 - 7.3-12.4 H THR 55 - HD3 LYS 26 far 0 74 0 - 8.0-13.3 H THR 55 - HD2 LYS 84 far 0 76 0 - 9.5-19.6 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 8 assignments used, quality = 1.00: * HA ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.6-2.8 536=100, 537/1.8=82...(19) HA ILE 22 - HD2 LYS 26 far 0 98 0 - 5.0-9.3 HA ILE 22 - HD3 LYS 26 far 0 98 0 - 5.1-9.3 HA LYS 21 - HG12 ILE 22 far 0 97 0 - 5.2-5.4 HA2 GLY 44 - HD2 LYS 84 far 0 58 0 - 7.0-18.8 HA2 GLY 44 - HD3 LYS 84 far 0 58 0 - 7.4-19.1 HA LYS 21 - HD3 LYS 26 far 0 94 0 - 7.7-11.4 HA LYS 21 - HD2 LYS 26 far 0 94 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (1.73, 1.66, 28.82 ppm; 2.70 A increased from 2.40 A): 1 out of 8 assignments used, quality = 0.99: * HB ILE 22 + HG12 ILE 22 OK 99 100 100 99 2.6-2.7 2.9=81, 578/2.1=45...(14) HB2 MET 42 - HD3 LYS 84 far 0 87 0 - 6.1-16.3 HB ILE 22 - HD2 LYS 26 far 0 98 0 - 6.1-11.1 HB2 MET 42 - HD2 LYS 84 far 0 86 0 - 6.2-15.9 HB ILE 22 - HD3 LYS 26 far 0 98 0 - 6.4-10.5 HB3 LEU 41 - HD3 LYS 84 far 0 94 0 - 7.2-16.1 HB3 LEU 41 - HD2 LYS 84 far 0 94 0 - 8.0-15.3 HB2 MET 76 - HD2 LYS 84 far 0 91 0 - 9.9-17.8 Violated in 0 structures by 0.00 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 3.1-3.2 3.2=100 QG2 ILE 22 - HD2 LYS 26 far 10 98 10 - 3.7-7.8 QG2 ILE 22 - HD3 LYS 26 far 5 98 5 - 4.0-7.6 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 - 5.2-5.6 QG1 VAL 50 - HG12 ILE 22 far 0 90 0 - 6.5-7.2 HG13 ILE 22 - HD2 LYS 26 far 0 98 0 - 6.7-11.2 HG13 ILE 22 - HD3 LYS 26 far 0 98 0 - 7.0-11.3 QD1 LEU 29 - HD3 LYS 26 far 0 93 0 - 7.3-10.3 QD1 LEU 29 - HG12 ILE 22 far 0 97 0 - 7.6-8.4 QG2 ILE 19 - HD2 LYS 26 far 0 93 0 - 7.6-11.8 QG2 ILE 19 - HD3 LYS 26 far 0 93 0 - 7.8-11.7 QD1 LEU 29 - HD2 LYS 26 far 0 93 0 - 8.0-10.3 QG1 VAL 50 - HD3 LYS 26 far 0 87 0 - 8.4-12.5 QG1 VAL 50 - HD2 LYS 26 far 0 86 0 - 8.7-12.5 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 13 assignments used, quality = 1.00: * QD1 ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 17 - HG12 ILE 22 far 0 78 0 - 6.5-7.5 QD1 ILE 22 - HD2 LYS 26 far 0 98 0 - 6.9-10.9 QD1 ILE 22 - HD3 LYS 26 far 0 98 0 - 7.2-10.6 HG2 LYS 51 - HD2 LYS 26 far 0 97 0 - 7.4-13.0 HG3 LYS 51 - HD2 LYS 26 far 0 97 0 - 7.4-12.2 HG3 LYS 51 - HD3 LYS 26 far 0 98 0 - 7.4-12.9 HG2 LYS 51 - HD3 LYS 26 far 0 97 0 - 8.1-13.5 QD2 LEU 20 - HG12 ILE 22 far 0 99 0 - 8.1-8.6 QD2 LEU 20 - HD3 LYS 26 far 0 97 0 - 9.1-12.9 QD2 LEU 20 - HD2 LYS 26 far 0 97 0 - 9.5-12.8 HG2 LYS 51 - HG12 ILE 22 far 0 99 0 - 9.7-12.2 QG2 ILE 38 - HD3 LYS 84 far 0 98 0 - 9.9-15.4 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 4.3-4.5 6228=98, 6226/562=94...(10) H SER 24 + HG12 ILE 22 OK 54 63 95 90 5.4-5.6 4.6/6228=50, 7525/3.2=39...(7) H HIS 23 - HD3 LYS 26 far 10 98 10 - 5.4-9.9 H SER 24 - HD3 LYS 26 far 9 59 15 - 4.5-8.8 H HIS 23 - HD2 LYS 26 far 5 98 5 - 5.3-10.2 H SER 24 - HD2 LYS 26 far 3 59 5 - 5.1-9.0 H VAL 53 - HD3 LYS 84 far 0 55 0 - 7.8-16.0 H VAL 53 - HD2 LYS 84 far 0 55 0 - 7.8-15.6 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 3.6-3.9 6215=100, 6214/1.8=91...(14) 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 2.7-2.8 537=100, 536/1.8=73...(22) HA LYS 21 - HG13 ILE 22 far 0 97 0 - 6.6-6.7 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 3.0-3.0 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 2.1-2.2 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 HD2 LYS 26 - HG13 ILE 22 far 0 99 0 - 6.7-11.2 HD3 LYS 26 - HG13 ILE 22 far 0 99 0 - 7.0-11.3 HB2 LYS 26 - HG13 ILE 22 far 0 63 0 - 8.9-11.4 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 4 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 - 8.0-9.0 QD2 LEU 20 - HG13 ILE 22 far 0 99 0 - 9.4-9.8 HG2 LYS 51 - HG13 ILE 22 far 0 99 0 - 9.9-12.4 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 4.9-5.2 6226/2.9=99, 6230/2.1=97...(11) H SER 24 + HG13 ILE 22 OK 57 63 100 91 6.2-6.4 7525/3.2=50...(9) 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 2 assignments used, quality = 1.00: * H ILE 22 + QD1 ILE 22 OK 100 100 100 100 3.2-3.4 6216=100, 6214/2.1=85...(18) H LYS 51 - QD1 ILE 22 far 0 90 0 - 8.1-8.6 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 3.8-3.9 538=100, 537/2.1=84...(18) HA LYS 21 - QD1 ILE 22 far 0 97 0 - 6.0-6.3 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 2.1-2.2 3.2=99, 562/2.1=76...(20) 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 2.3-2.5 558=94, 2.1/578=51...(16) Violated in 0 structures by 0.00 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 HD2 LYS 26 - QD1 ILE 22 far 0 99 0 - 6.9-10.9 HD3 LYS 26 - QD1 ILE 22 far 0 99 0 - 7.2-10.6 HB2 LYS 26 - QD1 ILE 22 far 0 63 0 - 8.8-10.7 HB2 LYS 51 - QD1 ILE 22 far 0 71 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 581 from cnoeabs.peaks (1.01, 0.76, 12.94 ppm; 2.87 A): 1 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 far 5 97 5 - 3.5-3.8 QG1 VAL 50 - QD1 ILE 22 far 0 90 0 - 5.3-5.7 QD1 LEU 29 - QD1 ILE 22 far 0 97 0 - 7.9-8.5 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): 1 out of 3 assignments used, quality = 1.00: * H HIS 23 + QD1 ILE 22 OK 100 100 100 100 4.1-4.5 6230=100, 6226/578=82...(13) H SER 24 - QD1 ILE 22 far 0 63 0 - 5.9-6.1 H ALA 15 - QD1 ILE 22 far 0 100 0 - 8.4-9.1 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 3.3-3.4 3.6=100 H VAL 53 - HA HIS 23 far 0 57 0 - 9.3-10.1 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: HB3 HIS 23 + HA HIS 23 OK 100 100 100 100 2.5-2.6 3.0=100 * HB2 HIS 23 + HA HIS 23 OK 100 100 100 100 3.0-3.0 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: * HB3 HIS 23 + HA HIS 23 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 HIS 23 + HA HIS 23 OK 100 100 100 100 3.0-3.0 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 100 100 100 100 3.7-4.0 6258=100, 6259/3.6=84...(5) * HD2 HIS 23 + HA HIS 23 OK 95 100 100 95 4.6-4.7 4.9=88, 6234/3.0=39...(4) HZ PHE 74 - HA HIS 23 far 0 98 0 - 7.0-7.8 QD PHE 74 - HA HIS 23 far 0 97 0 - 9.6-10.3 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 3.3-3.4 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 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 593 from cnoeabs.peaks (2.05, 4.49, 59.10 ppm; 5.44 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.82: HB3 ARG 25 + HA HIS 23 OK 82 90 100 90 4.7-5.2 6265/6258=79, 7517/3.6=54 ! HB3 LYS 26 - HA HIS 23 far 10 100 10 - 5.8-7.1 HB3 MET 27 - HA HIS 23 far 0 83 0 - 8.0-8.7 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 + HB2 HIS 23 OK 97 100 100 97 2.6-3.0 6221/4.0=65, 6239/4.7=58...(7) HA LEU 20 + HB3 HIS 23 OK 97 100 100 97 4.2-4.6 6221/4.0=65, 6239/4.7=58...(7) HA2 GLY 52 - HB3 HIS 23 far 0 90 0 - 6.8-7.8 HA2 GLY 52 - HB2 HIS 23 far 0 90 0 - 7.7-8.5 HA GLU 56 - HB3 HIS 23 far 0 97 0 - 9.5-10.6 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 + HB2 HIS 23 OK 97 100 100 97 2.3-2.4 4.0=87, 6232/1.8=43...(9) H HIS 23 + HB3 HIS 23 OK 97 100 100 97 3.5-3.6 4.0=87, 6232/1.8=43...(9) H SER 24 + HB2 HIS 23 OK 49 63 100 78 3.2-3.5 4.7=55, 6245/1.8=22...(7) H SER 24 + HB3 HIS 23 OK 49 63 100 78 3.9-4.1 4.7=55, 6245/1.8=22...(6) H VAL 53 - HB3 HIS 23 far 0 57 0 - 6.8-7.6 H VAL 53 - HB2 HIS 23 far 0 57 0 - 6.9-7.6 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 + HB3 HIS 23 OK 100 100 100 100 2.5-2.6 3.0=100 * HA HIS 23 + HB2 HIS 23 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 26 - HB3 HIS 23 far 0 87 0 - 8.5-8.9 HA LYS 26 - HB2 HIS 23 far 0 87 0 - 9.3-9.5 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): 2 out of 8 assignments used, quality = 1.00: * HD2 HIS 23 + HB2 HIS 23 OK 100 100 100 100 2.7-2.7 4.0=100 HD2 HIS 23 + HB3 HIS 23 OK 100 100 100 100 3.5-3.6 4.0=100 H ARG 25 - HB2 HIS 23 far 0 100 0 - 5.0-5.3 HZ PHE 74 - HB2 HIS 23 far 0 98 0 - 5.2-6.0 HZ PHE 74 - HB3 HIS 23 far 0 98 0 - 5.3-6.3 H ARG 25 - HB3 HIS 23 far 0 100 0 - 5.3-5.4 QD PHE 74 - HB2 HIS 23 far 0 97 0 - 7.4-8.1 QD PHE 74 - HB3 HIS 23 far 0 97 0 - 7.7-8.7 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 = 0.99: * H SER 24 + HB2 HIS 23 OK 83 100 100 83 3.2-3.5 4.7=54, 6245/1.8=35...(7) H SER 24 + HB3 HIS 23 OK 82 100 100 82 3.9-4.1 4.7=54, 6246/1.8=35...(6) H HIS 23 + HB2 HIS 23 OK 59 63 100 94 2.3-2.4 4.0=85, 6232/1.8=26...(9) H HIS 23 + HB3 HIS 23 OK 59 63 100 94 3.5-3.6 4.0=85, 6232/1.8=26...(9) H VAL 53 - HB3 HIS 23 far 0 100 0 - 6.8-7.6 H VAL 53 - HB2 HIS 23 far 0 100 0 - 6.9-7.6 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 + HB2 HIS 23 OK 97 100 100 97 2.6-3.0 6221/4.0=65, 6239/4.7=58...(7) * HA LEU 20 + HB3 HIS 23 OK 97 100 100 97 4.2-4.6 6221/4.0=65, 6239/4.7=58...(7) HA2 GLY 52 - HB3 HIS 23 far 0 90 0 - 6.8-7.8 HA2 GLY 52 - HB2 HIS 23 far 0 90 0 - 7.7-8.5 HA GLU 56 - HB3 HIS 23 far 0 97 0 - 9.5-10.6 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 + HB2 HIS 23 OK 97 100 100 97 2.3-2.4 4.0=87, 6232/1.8=43...(9) * H HIS 23 + HB3 HIS 23 OK 97 100 100 97 3.5-3.6 4.0=87, 6232/1.8=43...(9) H SER 24 + HB2 HIS 23 OK 49 63 100 78 3.2-3.5 4.7=55, 6245/1.8=22...(7) H SER 24 + HB3 HIS 23 OK 49 63 100 78 3.9-4.1 4.7=55, 6245/1.8=22...(6) H VAL 53 - HB3 HIS 23 far 0 57 0 - 6.8-7.6 H VAL 53 - HB2 HIS 23 far 0 57 0 - 6.9-7.6 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 + HB3 HIS 23 OK 100 100 100 100 2.5-2.6 3.0=100 HA HIS 23 + HB2 HIS 23 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 26 - HB3 HIS 23 far 0 87 0 - 8.5-8.9 HA LYS 26 - HB2 HIS 23 far 0 87 0 - 9.3-9.5 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): 2 out of 8 assignments used, quality = 1.00: HD2 HIS 23 + HB2 HIS 23 OK 100 100 100 100 2.7-2.7 4.0=100 * HD2 HIS 23 + HB3 HIS 23 OK 100 100 100 100 3.5-3.6 4.0=100 H ARG 25 - HB2 HIS 23 far 0 100 0 - 5.0-5.3 HZ PHE 74 - HB2 HIS 23 far 0 98 0 - 5.2-6.0 HZ PHE 74 - HB3 HIS 23 far 0 98 0 - 5.3-6.3 H ARG 25 - HB3 HIS 23 far 0 100 0 - 5.3-5.4 QD PHE 74 - HB2 HIS 23 far 0 97 0 - 7.4-8.1 QD PHE 74 - HB3 HIS 23 far 0 97 0 - 7.7-8.7 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 = 0.99: H SER 24 + HB2 HIS 23 OK 83 100 100 83 3.2-3.5 4.7=54, 6245/1.8=35...(7) * H SER 24 + HB3 HIS 23 OK 82 100 100 82 3.9-4.1 4.7=54, 6246/1.8=35...(6) H HIS 23 + HB2 HIS 23 OK 59 63 100 94 2.3-2.4 4.0=85, 6232/1.8=26...(9) H HIS 23 + HB3 HIS 23 OK 59 63 100 94 3.5-3.6 4.0=85, 6232/1.8=26...(9) H VAL 53 - HB3 HIS 23 far 0 100 0 - 6.8-7.6 H VAL 53 - HB2 HIS 23 far 0 100 0 - 6.9-7.6 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 29 63 100 46 5.0-5.2 6257/3.6=32, 622/3.0=18 H THR 30 - HA SER 24 far 0 93 0 - 8.9-9.2 H VAL 53 - HA SER 24 far 0 100 0 - 10.0-10.6 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 1 assignment used, quality = 1.00: * HB3 SER 24 + HA SER 24 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 614 from cnoeabs.peaks (7.16, 4.74, 59.10 ppm; 5.52 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 25 + HA SER 24 OK 100 100 100 100 3.3-3.3 3.6=100 HZ PHE 74 + HA SER 24 OK 96 99 100 97 4.0-5.0 7565/8978=86...(6) QD PHE 74 - HA SER 24 far 0 98 0 - 7.0-7.7 HD2 HIS 23 - HA SER 24 far 0 100 0 - 7.4-7.5 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 4.1-4.7 8975/2.8=83, 621/1.8=71...(6) 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 3 assignments used, quality = 1.00: * H SER 24 + HB2 SER 24 OK 100 100 100 100 3.7-3.7 4.1=100 H HIS 23 - HB2 SER 24 far 0 63 0 - 5.9-6.2 H THR 30 - HB2 SER 24 far 0 93 0 - 7.1-7.5 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 far 0 97 0 - 5.1-5.5 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 THR 30 - HB2 SER 24 far 0 60 0 - 9.3-9.7 HA ILE 33 - HB2 SER 24 far 0 60 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 620 from cnoeabs.peaks (7.16, 4.35, 64.32 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 25 + HB2 SER 24 OK 100 100 100 100 4.2-4.5 4.3=100 HZ PHE 74 + HB2 SER 24 OK 87 99 100 88 2.9-4.4 7565/7518=43, 626/1.8=39...(6) QD PHE 74 - HB2 SER 24 far 0 98 0 - 5.6-6.6 HD2 HIS 23 - HB2 SER 24 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (3.62, 4.06, 64.32 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 21 + HB3 SER 24 OK 100 100 100 100 2.5-4.2 8975/2.8=90, 615/1.8=88...(7) HA ILE 22 - HB3 SER 24 far 10 97 10 - 5.4-6.7 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 4 assignments used, quality = 1.00: * H SER 24 + HB3 SER 24 OK 100 100 100 100 2.6-3.0 6251=100, 6250/1.8=80...(9) H HIS 23 + HB3 SER 24 OK 22 63 55 63 4.4-4.9 4.6/6251=44, 6257/4.3=16...(5) H THR 30 - HB3 SER 24 far 0 93 0 - 8.1-8.7 H VAL 53 - HB3 SER 24 far 0 100 0 - 9.0-11.5 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 2.4-3.0 3.0=100 HA LEU 29 - HB3 SER 24 far 0 97 0 - 6.2-7.1 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 - 7.0-7.7 HA ASP 18 - HB3 SER 24 far 0 97 0 - 7.9-9.0 HA VAL 69 - HB3 SER 24 far 0 83 0 - 9.1-10.7 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): 2 out of 4 assignments used, quality = 1.00: * H ARG 25 + HB3 SER 24 OK 99 100 100 99 3.5-4.4 4.3=89, 6259/6251=69...(8) HZ PHE 74 + HB3 SER 24 OK 82 99 95 88 2.2-4.9 7565/7557=43, 620/1.8=31...(7) QD PHE 74 - HB3 SER 24 far 0 98 0 - 5.5-7.2 HD2 HIS 23 - HB3 SER 24 far 0 100 0 - 6.5-7.9 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 2.8-2.9 2.9=100 HZ PHE 74 - HA ARG 25 far 0 99 0 - 7.8-9.1 QD PHE 74 - HA ARG 25 far 0 98 0 - 9.8-10.9 HD2 HIS 23 - HA ARG 25 far 0 100 0 - 10.0-10.4 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 2 assignments used, quality = 1.00: * HB2 ARG 25 + HA ARG 25 OK 100 100 100 100 2.2-2.8 3.0=100 HB VAL 69 - HA ARG 25 far 0 78 0 - 9.5-10.4 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 - 5.7-6.5 HB3 MET 27 - HA ARG 25 far 0 100 0 - 7.1-7.6 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 2.2-3.8 3.9=66, 658/3.0=23...(26) HG3 ARG 25 + HA ARG 25 OK 99 100 100 99 2.3-3.9 3.9=66, 658/3.0=23...(26) HB3 LYS 21 - HA ARG 25 far 0 99 0 - 5.4-6.9 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 2.3-3.9 3.9=66, 658/3.0=23...(26) HG2 ARG 25 + HA ARG 25 OK 99 100 100 99 2.2-3.8 3.9=66, 658/3.0=23...(26) HB3 LYS 21 - HA ARG 25 far 0 100 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 633 from cnoeabs.peaks (3.22, 4.18, 58.87 ppm; 4.70 A increased from 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 25 + HA ARG 25 OK 100 100 100 100 2.0-4.8 4.8=96, 676/3.0=44...(21) HD3 ARG 25 + HA ARG 25 OK 100 100 100 100 2.3-5.1 4.8=96, 676/3.0=44...(22) Violated in 0 structures by 0.00 A. Peak 634 from cnoeabs.peaks (3.22, 4.18, 58.87 ppm; 4.70 A increased from 4.17 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 25 + HA ARG 25 OK 100 100 100 100 2.0-4.8 4.8=96, 676/3.0=44...(21) * HD3 ARG 25 + HA ARG 25 OK 100 100 100 100 2.3-5.1 4.8=96, 676/3.0=44...(22) Violated in 0 structures by 0.00 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 3.3-3.4 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): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HB2 ARG 25 OK 100 100 100 100 3.5-4.7 541=100, 542/1.8=93...(10) HA LYS 21 - HB2 ARG 25 far 15 97 15 - 5.4-7.4 HA2 GLY 44 - HB2 PRO 43 poor 8 28 30 - 4.9-6.4 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 3 assignments used, quality = 1.00: * H ARG 25 + HB2 ARG 25 OK 100 100 100 100 3.3-3.6 6264=100, 6265/1.8=95...(14) HZ PHE 74 - HB2 ARG 25 far 0 99 0 - 9.3-11.0 HD2 HIS 23 - HB2 ARG 25 far 0 100 0 - 9.9-10.7 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 2.2-2.8 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 2 31 5 - 4.2-19.9 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 2.3-2.7 2.3=100 HB3 LYS 26 - HB2 ARG 25 far 0 90 0 - 5.6-7.3 HB3 GLU 40 - HB2 PRO 43 far 0 57 0 - 6.4-10.0 HG LEU 41 - HB2 PRO 43 far 0 56 0 - 7.7-9.9 HB3 MET 27 - HB2 ARG 25 far 0 100 0 - 8.9-9.4 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 6 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 - 4.9-7.7 HB2 LYS 84 - HB2 PRO 43 far 0 31 0 - 6.5-15.9 HG2 PRO 11 - HB2 PRO 43 far 0 44 0 - 9.7-12.8 HB3 GLU 49 - HB2 PRO 43 far 0 42 0 - 10.0-11.2 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 6 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 - 4.9-7.7 HB2 LYS 84 - HB2 PRO 43 far 0 36 0 - 6.5-15.9 HG2 PRO 11 - HB2 PRO 43 far 0 48 0 - 9.7-12.8 HB3 GLU 49 - HB2 PRO 43 far 0 46 0 - 10.0-11.2 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: HD3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.0-3.8 3.8=100 * HD2 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.1-3.5 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: * HD3 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.0-3.8 3.8=100 HD2 ARG 25 + HB2 ARG 25 OK 100 100 100 100 2.1-3.5 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 3.5-4.5 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 2.1-4.0 542=100, 541/1.8=85...(10) HA LYS 21 + HB3 ARG 25 OK 26 97 45 59 4.8-7.2 6256/6265=33...(4) 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 2.1-2.7 6265=100, 6264/1.8=76...(14) HD2 HIS 23 - HB3 ARG 25 far 0 100 0 - 8.3-9.2 HZ PHE 74 - HB3 ARG 25 far 0 99 0 - 8.4-10.2 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 - 4.8-7.9 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 - 4.8-7.9 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 2.2-4.0 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 2.2-4.0 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 3.2-4.0 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 7 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=67...(20) H ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.0-4.0 6265/2.9=78, 6264/2.9=67...(20) HD2 HIS 23 - HG2 ARG 25 far 0 100 0 - 7.8-11.2 HD2 HIS 23 - HG3 ARG 25 far 0 100 0 - 7.8-10.6 HZ PHE 74 - HG2 ARG 25 far 0 99 0 - 8.4-10.9 HZ PHE 74 - HG3 ARG 25 far 0 98 0 - 8.6-11.2 HD2 HIS 23 - HG2 PRO 11 far 0 74 0 - 9.9-10.6 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 2.2-3.8 3.9=100 HA ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.3-3.9 3.9=100 HA PRO 43 - HG2 PRO 11 far 0 62 0 - 7.7-10.5 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 7 assignments used, quality = 1.00: * HB2 ARG 25 + HG2 ARG 25 OK 98 100 100 98 2.3-3.0 2.9=91, 676/3.0=19...(18) HB2 ARG 25 + HG3 ARG 25 OK 98 100 100 98 2.4-3.0 2.9=91, 676/3.0=19...(18) 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 2.7-2.7 2.3=100 QE MET 42 - HG2 PRO 11 far 0 68 0 - 6.4-7.2 QE MET 82 - HG2 PRO 11 far 0 73 0 - 7.6-9.5 HB2 PRO 43 - HG2 PRO 11 far 0 69 0 - 9.7-12.8 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 6 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 - HG2 ARG 25 far 5 90 5 - 3.6-8.1 HB3 LYS 26 - HG3 ARG 25 far 4 90 5 - 3.5-8.3 HB3 MET 27 - HG2 ARG 25 far 0 100 0 - 8.5-10.0 HB3 MET 27 - HG3 ARG 25 far 0 100 0 - 8.6-10.6 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 4 assignments used, quality = 1.00: HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.2-3.0 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 2.3-3.0 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 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 4 assignments used, quality = 1.00: * HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.2-3.0 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 2.3-3.0 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 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 7 assignments used, quality = 1.00: * H LYS 26 + HG2 ARG 25 OK 99 100 100 99 2.9-5.2 6270/4.8=69, 6280=50...(11) H LYS 26 + HG3 ARG 25 OK 99 100 100 99 3.0-5.4 6270/4.8=69, 6281=50...(11) H VAL 50 - HG2 PRO 11 far 0 71 0 - 6.4-7.5 H LEU 17 - HG2 PRO 11 far 0 68 0 - 6.8-7.7 H ASP 18 - HG2 PRO 11 far 0 65 0 - 8.0-9.2 H GLU 14 - HG2 PRO 11 far 0 43 0 - 9.0-9.7 H ASP 18 - HG3 ARG 25 far 0 94 0 - 9.9-13.7 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 7 assignments used, quality = 1.00: * H ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.0-4.0 6265/2.9=78, 6264/2.9=67...(20) H ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.0-4.4 6265/2.9=78, 6264/2.9=67...(20) HD2 HIS 23 - HG2 ARG 25 far 0 100 0 - 7.8-11.2 HD2 HIS 23 - HG3 ARG 25 far 0 100 0 - 7.8-10.6 HZ PHE 74 - HG2 ARG 25 far 0 98 0 - 8.4-10.9 HZ PHE 74 - HG3 ARG 25 far 0 99 0 - 8.6-11.2 HD2 HIS 23 - HG2 PRO 11 far 0 79 0 - 9.9-10.6 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 2.3-3.9 3.9=100 HA ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.2-3.8 3.9=100 HA PRO 43 - HG2 PRO 11 far 0 67 0 - 7.7-10.5 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 7 assignments used, quality = 1.00: * HB2 ARG 25 + HG3 ARG 25 OK 98 100 100 98 2.4-3.0 2.9=91, 676/3.0=19...(18) HB2 ARG 25 + HG2 ARG 25 OK 98 100 100 98 2.3-3.0 2.9=91, 676/3.0=19...(18) 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 2.7-2.7 2.3=100 QE MET 42 - HG2 PRO 11 far 0 73 0 - 6.4-7.2 QE MET 82 - HG2 PRO 11 far 0 79 0 - 7.6-9.5 HB2 PRO 43 - HG2 PRO 11 far 0 74 0 - 9.7-12.8 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 6 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 5 90 5 - 3.5-8.3 HB3 LYS 26 - HG2 ARG 25 far 4 90 5 - 3.6-8.1 HB3 MET 27 - HG2 ARG 25 far 0 100 0 - 8.5-10.0 HB3 MET 27 - HG3 ARG 25 far 0 100 0 - 8.6-10.6 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 4 assignments used, quality = 1.00: * HD2 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 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 4 assignments used, quality = 1.00: HD2 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 ARG 25 + HG3 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 25 + HG2 ARG 25 OK 100 100 100 100 2.4-3.0 3.0=100 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 7 assignments used, quality = 1.00: * H LYS 26 + HG3 ARG 25 OK 99 100 100 99 3.0-5.4 6270/4.8=69, 6281=50...(11) H LYS 26 + HG2 ARG 25 OK 99 100 100 99 2.9-5.2 6270/4.8=69, 6280=50...(11) H VAL 50 - HG2 PRO 11 far 0 76 0 - 6.4-7.5 H LEU 17 - HG2 PRO 11 far 0 73 0 - 6.8-7.7 H ASP 18 - HG2 PRO 11 far 0 70 0 - 8.0-9.2 H GLU 14 - HG2 PRO 11 far 0 47 0 - 9.0-9.7 H ASP 18 - HG3 ARG 25 far 0 95 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (7.16, 3.22, 43.40 ppm; 4.99 A increased from 4.44 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 25 + HD2 ARG 25 OK 100 100 100 100 3.1-5.1 6265/3.8=87, 6264/3.8=79...(19) H ARG 25 + HD3 ARG 25 OK 100 100 100 100 3.5-5.2 6265/3.8=87, 6264/3.8=79...(20) HZ PHE 74 - HD2 ARG 25 far 0 99 0 - 8.5-12.0 HD2 HIS 23 - HD3 ARG 25 far 0 100 0 - 8.6-11.6 HD2 HIS 23 - HD2 ARG 25 far 0 100 0 - 8.9-11.4 HZ PHE 74 - HD3 ARG 25 far 0 99 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 675 from cnoeabs.peaks (4.18, 3.22, 43.40 ppm; 4.59 A increased from 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.0-4.8 4.8=90, 3.0/676=43...(21) HA ARG 25 + HD3 ARG 25 OK 100 100 100 100 2.3-5.1 4.8=90, 3.0/676=43...(22) Violated in 0 structures by 0.00 A. Peak 676 from cnoeabs.peaks (1.92, 3.22, 43.40 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.0-3.8 3.8=66, 658/3.0=21...(19) * HB2 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.1-3.5 3.8=66, 658/3.0=21...(18) QE MET 59 - HD2 ARG 65 far 0 67 0 - 9.6-11.2 HB VAL 67 - HD2 ARG 65 far 0 60 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (2.03, 3.22, 43.40 ppm; 3.76 A increased from 3.34 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.2-4.0 3.8=100 HB3 ARG 25 + HD3 ARG 25 OK 100 100 100 100 2.5-4.2 3.8=100 HB3 ARG 65 + HD2 ARG 65 OK 48 48 100 100 2.4-4.2 3.4=100 HB3 LYS 26 - HD3 ARG 25 far 0 90 0 - 5.6-9.5 HB3 LYS 26 - HD2 ARG 25 far 0 90 0 - 6.0-9.6 HB3 MET 27 - HD2 ARG 25 far 0 100 0 - 8.7-11.6 HB3 MET 27 - HD3 ARG 25 far 0 100 0 - 9.2-11.8 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 8 assignments used, quality = 1.00: * HG2 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HG2 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.2-3.0 3.0=84, 2.9/676=19...(10) HG3 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.3-3.0 3.0=84, 2.9/676=19...(10) HG3 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HB3 LYS 21 - HD3 ARG 25 far 10 99 10 - 3.1-7.0 HB3 LYS 21 - HD2 ARG 25 far 0 99 0 - 4.0-6.9 HG2 ARG 63 - HD2 ARG 65 far 0 64 0 - 5.6-9.2 HB2 ARG 66 - HD2 ARG 65 far 0 73 0 - 6.7-8.5 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 8 assignments used, quality = 1.00: * HG3 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.3-3.0 3.0=84, 2.9/676=19...(10) HG3 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HG2 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HG2 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.2-3.0 3.0=84, 2.9/676=19...(10) HB3 LYS 21 - HD3 ARG 25 far 10 100 10 - 3.1-7.0 HB3 LYS 21 - HD2 ARG 25 far 0 100 0 - 4.0-6.9 HG2 ARG 63 - HD2 ARG 65 far 0 58 0 - 5.6-9.2 HB2 ARG 66 - HD2 ARG 65 far 0 76 0 - 6.7-8.5 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; 6.36 A increased from 5.99 A): 2 out of 4 assignments used, quality = 1.00: H LYS 26 + HD3 ARG 25 OK 99 100 100 99 5.2-6.9 6270/6.2=70, 6279/3.8=49...(8) * H LYS 26 + HD2 ARG 25 OK 99 100 100 99 4.8-6.9 6270/6.2=70, 6279/3.8=49...(8) H ASP 18 - HD3 ARG 25 far 0 95 0 - 9.7-12.4 H ASP 18 - HD2 ARG 25 far 0 95 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (7.16, 3.22, 43.40 ppm; 4.99 A increased from 4.44 A): 2 out of 6 assignments used, quality = 1.00: H ARG 25 + HD2 ARG 25 OK 100 100 100 100 3.1-5.1 6265/3.8=87, 6264/3.8=79...(19) * H ARG 25 + HD3 ARG 25 OK 100 100 100 100 3.5-5.2 6265/3.8=87, 6264/3.8=79...(20) HZ PHE 74 - HD2 ARG 25 far 0 99 0 - 8.5-12.0 HD2 HIS 23 - HD3 ARG 25 far 0 100 0 - 8.6-11.6 HD2 HIS 23 - HD2 ARG 25 far 0 100 0 - 8.9-11.4 HZ PHE 74 - HD3 ARG 25 far 0 99 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (4.18, 3.22, 43.40 ppm; 4.59 A increased from 4.08 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.0-4.8 4.8=90, 3.0/676=43...(21) * HA ARG 25 + HD3 ARG 25 OK 100 100 100 100 2.3-5.1 4.8=90, 3.0/676=43...(22) Violated in 0 structures by 0.00 A. Peak 685 from cnoeabs.peaks (1.92, 3.22, 43.40 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 25 + HD3 ARG 25 OK 95 100 100 95 2.0-3.8 3.8=66, 658/3.0=21...(19) HB2 ARG 25 + HD2 ARG 25 OK 95 100 100 95 2.1-3.5 3.8=66, 658/3.0=21...(18) QE MET 59 - HD2 ARG 65 far 0 67 0 - 9.6-11.2 HB VAL 67 - HD2 ARG 65 far 0 60 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.03, 3.22, 43.40 ppm; 3.76 A increased from 3.34 A): 3 out of 7 assignments used, quality = 1.00: HB3 ARG 25 + HD2 ARG 25 OK 100 100 100 100 2.2-4.0 3.8=100 * HB3 ARG 25 + HD3 ARG 25 OK 100 100 100 100 2.5-4.2 3.8=100 HB3 ARG 65 + HD2 ARG 65 OK 48 48 100 100 2.4-4.2 3.4=100 HB3 LYS 26 - HD3 ARG 25 far 0 90 0 - 5.6-9.5 HB3 LYS 26 - HD2 ARG 25 far 0 90 0 - 6.0-9.6 HB3 MET 27 - HD2 ARG 25 far 0 100 0 - 8.7-11.6 HB3 MET 27 - HD3 ARG 25 far 0 100 0 - 9.2-11.8 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 8 assignments used, quality = 1.00: HG2 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) * HG2 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.2-3.0 3.0=84, 2.9/676=19...(10) HG3 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.3-3.0 3.0=84, 2.9/676=19...(10) HG3 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HB3 LYS 21 - HD3 ARG 25 far 10 99 10 - 3.1-7.0 HB3 LYS 21 - HD2 ARG 25 far 0 99 0 - 4.0-6.9 HG2 ARG 63 - HD2 ARG 65 far 0 64 0 - 5.6-9.2 HB2 ARG 66 - HD2 ARG 65 far 0 73 0 - 6.7-8.5 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 8 assignments used, quality = 1.00: HG3 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.3-3.0 3.0=84, 2.9/676=19...(10) * HG3 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HG2 ARG 25 + HD2 ARG 25 OK 92 100 100 92 2.4-3.0 3.0=84, 2.9/676=19...(10) HG2 ARG 25 + HD3 ARG 25 OK 92 100 100 92 2.2-3.0 3.0=84, 2.9/676=19...(10) HB3 LYS 21 - HD3 ARG 25 far 10 100 10 - 3.1-7.0 HB3 LYS 21 - HD2 ARG 25 far 0 100 0 - 4.0-6.9 HG2 ARG 63 - HD2 ARG 65 far 0 58 0 - 5.6-9.2 HB2 ARG 66 - HD2 ARG 65 far 0 76 0 - 6.7-8.5 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; 6.36 A increased from 5.99 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 26 + HD3 ARG 25 OK 99 100 100 99 5.2-6.9 6270/6.2=70, 6279/3.8=49...(8) H LYS 26 + HD2 ARG 25 OK 99 100 100 99 4.8-6.9 6270/6.2=70, 6279/3.8=49...(8) H ASP 18 - HD3 ARG 25 far 0 95 0 - 9.7-12.4 H ASP 18 - HD2 ARG 25 far 0 95 0 - 9.9-12.4 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 2.9-2.9 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): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + HA LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 26 - HA LYS 26 poor 16 78 20 - 2.4-4.9 HD2 LYS 26 - HA LYS 26 far 12 81 15 - 3.0-5.5 HG12 ILE 22 - HA LYS 26 far 0 63 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (2.05, 4.47, 55.43 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 26 + HA LYS 26 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 ARG 25 - HA LYS 26 far 0 90 0 - 4.4-5.7 HB3 MET 27 - HA LYS 26 far 0 83 0 - 6.5-6.6 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 2.3-3.9 4.0=61, 1.8/739=30...(24) * HG2 LYS 26 + HA LYS 26 OK 98 100 100 98 2.4-3.8 4.0=61, 1.8/728=30...(24) Violated in 0 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 2.3-3.9 4.0=61, 1.8/739=30...(24) HG2 LYS 26 + HA LYS 26 OK 98 100 100 98 2.4-3.8 4.0=61, 1.8/728=30...(24) Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (1.67, 4.47, 55.43 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.81: HB2 LYS 26 + HA LYS 26 OK 81 81 100 100 2.3-3.0 3.0=100 HD3 LYS 26 - HA LYS 26 poor 20 100 20 - 2.4-4.9 ! HD2 LYS 26 - HA LYS 26 far 15 100 15 - 3.0-5.5 HG12 ILE 22 - HA LYS 26 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (1.67, 4.47, 55.43 ppm; 3.67 A): 2 out of 4 assignments used, quality = 0.85: HB2 LYS 26 + HA LYS 26 OK 78 78 100 100 2.3-3.0 3.0=100 * HD3 LYS 26 + HA LYS 26 OK 29 100 30 98 2.4-4.9 4.7=49, 3.0/696=31...(26) HD2 LYS 26 - HA LYS 26 poor 20 100 20 - 3.0-5.5 HG12 ILE 22 - HA LYS 26 far 0 99 0 - 9.9-10.9 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 3.4-3.5 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 2.3-3.0 3.0=100 ! HA HIS 23 - HB2 LYS 26 far 0 100 0 - 4.7-6.8 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 2.3-3.6 4.0=93, 6295/6297=49...(13) 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 2.3-3.0 3.0=100 HA HIS 23 - HB2 LYS 26 far 0 89 0 - 4.7-6.8 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 - 4.6-7.1 HB2 LYS 80 - HB2 MET 76 far 0 47 0 - 4.6-5.3 HB3 MET 27 - HB2 LYS 26 far 0 83 0 - 5.4-7.3 HG3 GLU 56 - HB2 MET 76 far 0 44 0 - 6.6-6.9 HB2 GLU 72 - HB2 MET 76 far 0 47 0 - 7.4-8.4 HG LEU 41 - HB2 MET 76 far 0 44 0 - 10.0-11.1 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 5 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 2.4-3.0 2.9=100 HG2 LYS 80 - HB2 MET 76 far 0 44 0 - 6.6-7.8 QB ALA 61 - HB2 MET 76 far 0 41 0 - 8.4-8.9 QB ALA 61 - HB2 LYS 26 far 0 95 0 - 9.5-11.5 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 5 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 2.4-3.0 2.9=100 HG2 LYS 80 - HB2 MET 76 far 0 44 0 - 6.6-7.8 QB ALA 61 - HB2 MET 76 far 0 41 0 - 8.4-8.9 QB ALA 61 - HB2 LYS 26 far 0 95 0 - 9.5-11.5 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 2.9-4.3 4.3=100 HE22 GLN 83 - HB2 MET 76 far 0 28 0 - 8.5-14.5 H MET 59 - HB2 MET 76 far 0 41 0 - 8.6-9.1 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 2.3-2.7 3.0=100 ! HA HIS 23 - HB3 LYS 26 far 0 100 0 - 5.8-7.1 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 3.2-3.8 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 2.3-2.7 3.0=100 HA HIS 23 - HB3 LYS 26 far 0 89 0 - 5.8-7.1 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 3 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 21 81 40 65 2.1-4.2 3.7=31, 1.8/763=16...(15) HD3 LYS 26 + HB3 LYS 26 OK 20 78 40 65 2.1-3.7 3.7=31, 1.8/752=16...(15) 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: * HG2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.4-3.0 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: HG2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.4-3.0 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 3 assignments used, quality = 0.90: HB2 LYS 26 + HB3 LYS 26 OK 81 81 100 100 1.8-1.8 1.8=100 HD3 LYS 26 + HB3 LYS 26 OK 27 100 40 67 2.1-3.7 3.7=31, 1.8/752=16...(16) * HD2 LYS 26 + HB3 LYS 26 OK 26 100 40 65 2.1-4.2 3.7=31, 1.8/763=16...(15) 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 3 assignments used, quality = 0.95: HB2 LYS 26 + HB3 LYS 26 OK 78 78 100 100 1.8-1.8 1.8=100 * HD3 LYS 26 + HB3 LYS 26 OK 54 100 65 83 2.1-3.7 3.7=45, 1.8/752=22...(23) HD2 LYS 26 + HB3 LYS 26 OK 49 100 60 82 2.1-4.2 3.7=45, 1.8/763=22...(23) 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 2.5-4.8 5.0=100 HE3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.1-4.8 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 2.1-4.8 5.0=100 HE2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.5-4.8 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 3.6-4.3 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 2.0-4.4 4.7=85, 704/2.9=74...(22) H LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.1-4.1 4.7=85, 704/2.9=74...(22) Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (4.47, 1.41, 24.73 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.3-3.9 4.0=81, 697/1.8=41...(24) * HA LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.4-3.8 4.0=81, 697/1.8=41...(24) HA HIS 23 - HG2 LYS 26 far 13 89 15 - 3.6-7.0 HA HIS 23 - HG3 LYS 26 lone 5 89 35 16 3.8-6.1 6258/7534=11, 593/741=1 HA ALA 45 - HG3 LYS 84 far 0 31 0 - 7.7-14.2 HA ALA 45 - HG2 LYS 84 far 0 31 0 - 7.7-14.3 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 23 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 2.4-3.0 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 2.3-3.0 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 2.2-2.9 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 HD3 LYS 84 - HG2 LYS 80 far 7 46 15 - 3.4-14.7 HD2 LYS 84 - HG2 LYS 80 far 5 48 10 - 2.4-13.3 HD3 LYS 80 - HG2 LYS 84 far 0 37 0 - 4.5-14.8 QB ALA 77 - HG2 LYS 80 far 0 55 0 - 4.8-6.3 HD3 LYS 80 - HG3 LYS 84 far 0 37 0 - 5.5-15.0 HB2 MET 76 - HG2 LYS 80 far 0 43 0 - 6.6-7.8 HB2 MET 42 - HG3 LYS 84 far 0 24 0 - 6.8-14.9 HB2 MET 42 - HG2 LYS 84 far 0 24 0 - 7.5-15.3 QB ALA 77 - HG3 LYS 84 far 0 28 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 28 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 63 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 63 0 - 8.6-10.7 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 17 assignments used, quality = 1.00: * HB3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 80 + HG2 LYS 80 OK 77 77 100 100 2.9-3.0 3.0=100 HB3 ARG 25 + HG2 LYS 26 OK 29 90 55 58 3.1-6.7 4.4/6287=16...(9) HG3 GLU 56 + HG2 LYS 80 OK 26 73 50 71 2.7-4.8 8326/3.0=22, 1866/3.0=19...(10) HB3 ARG 25 + HG3 LYS 26 OK 21 90 40 58 3.0-6.2 4.4/6287=16...(9) HG2 PRO 43 - HG2 LYS 84 far 2 35 5 - 3.9-16.0 HB3 PRO 43 - HG2 LYS 84 far 0 22 0 - 4.8-17.4 HB3 MET 27 - HG3 LYS 26 far 0 83 0 - 5.0-8.3 HG2 PRO 43 - HG3 LYS 84 far 0 35 0 - 5.6-14.4 HB2 LYS 80 - HG2 LYS 84 far 0 41 0 - 5.8-13.2 HB2 LYS 80 - HG3 LYS 84 far 0 41 0 - 5.8-13.0 HB3 PRO 43 - HG3 LYS 84 far 0 22 0 - 6.1-15.8 HG3 GLU 56 - HG3 LYS 84 far 0 38 0 - 6.4-15.1 HB3 MET 27 - HG2 LYS 26 far 0 83 0 - 6.6-8.4 HG3 GLU 56 - HG2 LYS 84 far 0 38 0 - 6.7-14.9 HG LEU 41 - HG2 LYS 84 far 0 38 0 - 10.0-18.7 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 2.3-3.0 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 2.4-3.0 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 HD3 LYS 84 - HG2 LYS 80 far 11 76 15 - 3.4-14.7 HD2 LYS 84 - HG2 LYS 80 far 8 77 10 - 2.4-13.3 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 4.8-6.3 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.6-10.7 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 2.3-3.0 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 2.4-3.0 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 HD3 LYS 84 - HG2 LYS 80 far 11 77 15 - 3.4-14.7 HD2 LYS 84 - HG2 LYS 80 far 8 77 10 - 2.4-13.3 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 4.8-6.3 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.6-10.7 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 + HG2 LYS 26 OK 100 100 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.6-4.2 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 2.1-3.8 3.8=100 HE2 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.2-4.2 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 2.3-4.1 3.6=100 HE2 LYS 84 - HG2 LYS 80 far 8 76 10 - 3.8-15.1 HE3 LYS 84 - HG2 LYS 80 far 7 74 10 - 4.4-15.1 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 10 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 2.1-3.8 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.6-4.2 3.8=100 HE2 LYS 84 + HG2 LYS 84 OK 38 38 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 38 38 100 100 2.2-4.2 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 2.3-4.1 3.6=100 HE2 LYS 84 - HG2 LYS 80 far 7 73 10 - 3.8-15.1 HE3 LYS 84 - HG2 LYS 80 far 7 70 10 - 4.4-15.1 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 2.0-4.4 4.7=85, 704/2.9=74...(22) * H LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.1-4.1 4.7=85, 704/2.9=74...(22) Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (4.47, 1.41, 24.73 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.3-3.9 4.0=81, 697/1.8=41...(24) HA LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.4-3.8 4.0=81, 697/1.8=41...(24) HA HIS 23 - HG2 LYS 26 far 13 89 15 - 3.6-7.0 HA HIS 23 - HG3 LYS 26 lone 5 89 35 16 3.8-6.1 6258/7534=11, 593/741=1 HA ALA 45 - HG3 LYS 84 far 0 31 0 - 7.7-14.2 HA ALA 45 - HG2 LYS 84 far 0 31 0 - 7.7-14.3 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 23 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 2.4-3.0 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 2.3-3.0 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 2.2-2.9 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 HD3 LYS 84 - HG2 LYS 80 far 7 46 15 - 3.4-14.7 HD2 LYS 84 - HG2 LYS 80 far 5 48 10 - 2.4-13.3 HD3 LYS 80 - HG2 LYS 84 far 0 37 0 - 4.5-14.8 QB ALA 77 - HG2 LYS 80 far 0 55 0 - 4.8-6.3 HD3 LYS 80 - HG3 LYS 84 far 0 37 0 - 5.5-15.0 HB2 MET 76 - HG2 LYS 80 far 0 43 0 - 6.6-7.8 HB2 MET 42 - HG3 LYS 84 far 0 24 0 - 6.8-14.9 HB2 MET 42 - HG2 LYS 84 far 0 24 0 - 7.5-15.3 QB ALA 77 - HG3 LYS 84 far 0 28 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 28 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 63 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 63 0 - 8.6-10.7 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 17 assignments used, quality = 1.00: HB3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 80 + HG2 LYS 80 OK 77 77 100 100 2.9-3.0 3.0=100 HB3 ARG 25 + HG2 LYS 26 OK 29 90 55 58 3.1-6.7 4.4/6287=16...(9) HG3 GLU 56 + HG2 LYS 80 OK 26 73 50 71 2.7-4.8 8326/3.0=22, 1866/3.0=19...(10) HB3 ARG 25 + HG3 LYS 26 OK 21 90 40 58 3.0-6.2 4.4/6287=16...(9) HG2 PRO 43 - HG2 LYS 84 far 2 35 5 - 3.9-16.0 HB3 PRO 43 - HG2 LYS 84 far 0 22 0 - 4.8-17.4 HB3 MET 27 - HG3 LYS 26 far 0 83 0 - 5.0-8.3 HG2 PRO 43 - HG3 LYS 84 far 0 35 0 - 5.6-14.4 HB2 LYS 80 - HG2 LYS 84 far 0 41 0 - 5.8-13.2 HB2 LYS 80 - HG3 LYS 84 far 0 41 0 - 5.8-13.0 HB3 PRO 43 - HG3 LYS 84 far 0 22 0 - 6.1-15.8 HG3 GLU 56 - HG3 LYS 84 far 0 38 0 - 6.4-15.1 HB3 MET 27 - HG2 LYS 26 far 0 83 0 - 6.6-8.4 HG3 GLU 56 - HG2 LYS 84 far 0 38 0 - 6.7-14.9 HG LEU 41 - HG2 LYS 84 far 0 38 0 - 10.0-18.7 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 2.3-3.0 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 2.4-3.0 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 HD3 LYS 84 - HG2 LYS 80 far 11 76 15 - 3.4-14.7 HD2 LYS 84 - HG2 LYS 80 far 8 77 10 - 2.4-13.3 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 4.8-6.3 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.6-10.7 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 2.3-3.0 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 2.4-3.0 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 HD3 LYS 84 - HG2 LYS 80 far 11 77 15 - 3.4-14.7 HD2 LYS 84 - HG2 LYS 80 far 8 77 10 - 2.4-13.3 QB ALA 77 - HG2 LYS 80 far 0 77 0 - 4.8-6.3 QB ALA 77 - HG3 LYS 84 far 0 41 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 41 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 99 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 99 0 - 8.6-10.7 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 + HG2 LYS 26 OK 100 100 100 100 2.0-4.1 3.8=100 * HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.6-4.2 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 2.1-3.8 3.8=100 HE2 LYS 84 + HG2 LYS 84 OK 40 40 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 40 40 100 100 2.2-4.2 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 2.3-4.1 3.6=100 HE2 LYS 84 - HG2 LYS 80 far 8 76 10 - 3.8-15.1 HE3 LYS 84 - HG2 LYS 80 far 7 74 10 - 4.4-15.1 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 10 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 2.1-3.8 3.8=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.6-4.2 3.8=100 HE2 LYS 84 + HG2 LYS 84 OK 38 38 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 38 38 100 100 2.2-4.2 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 2.3-4.1 3.6=100 HE2 LYS 84 - HG2 LYS 80 far 7 73 10 - 3.8-15.1 HE3 LYS 84 - HG2 LYS 80 far 7 70 10 - 4.4-15.1 Violated in 0 structures by 0.00 A. Peak 749 from cnoeabs.peaks (8.06, 1.67, 28.90 ppm; 5.98 A): 2 out of 6 assignments used, quality = 1.00: H LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.1-5.2 6.0=98, 704/3.7=91...(17) * H LYS 26 + HD2 LYS 26 OK 100 100 100 100 3.2-5.2 6.0=98, 704/3.7=91...(17) H ASP 18 - HG12 ILE 22 poor 13 90 25 56 6.5-7.2 3.0/2900=29, ~7364=17...(4) H LYS 26 - HG12 ILE 22 far 0 98 0 - 7.9-8.7 H LEU 17 - HG12 ILE 22 far 0 93 0 - 8.8-9.5 H VAL 50 - HD2 LYS 84 far 0 98 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (4.47, 1.67, 28.90 ppm; 4.77 A increased from 4.24 A): 2 out of 8 assignments used, quality = 1.00: HA LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-4.9 4.7=100 * HA LYS 26 + HD2 LYS 26 OK 95 100 95 100 3.0-5.5 4.7=100 HA HIS 23 - HD2 LYS 26 lone 5 89 45 14 3.3-8.0 6258/7533=8, 739/3.0=2...(4) HA HIS 23 - HD3 LYS 26 lone 5 89 45 12 3.2-8.1 6258/7533=6, 739/3.0=2...(4) HA ALA 45 - HD2 LYS 84 far 0 86 0 - 6.3-15.8 HA HIS 23 - HG12 ILE 22 far 0 84 0 - 6.4-6.5 HA ALA 45 - HD3 LYS 84 far 0 86 0 - 6.6-15.8 HA LYS 26 - HG12 ILE 22 far 0 98 0 - 9.9-10.9 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 16 assignments used, quality = 1.00: HB3 LYS 26 + HD3 LYS 26 OK 99 100 100 99 2.1-3.7 3.7=93, 723/1.8=25...(27) * HB3 LYS 26 + HD2 LYS 26 OK 99 100 100 99 2.1-4.2 3.7=93, 723/1.8=27...(27) HB3 ARG 25 - HD2 LYS 26 far 5 90 5 - 4.1-7.7 HB3 ARG 25 - HD3 LYS 26 far 5 90 5 - 4.2-8.0 HB3 PRO 43 - HD3 LYS 84 far 3 67 5 - 4.0-17.5 HG2 PRO 43 - HD3 LYS 84 far 0 93 0 - 4.3-16.1 HB3 ARG 25 - HG12 ILE 22 far 0 86 0 - 4.6-6.7 HB3 PRO 43 - HD2 LYS 84 far 0 67 0 - 4.8-16.9 HG2 PRO 43 - HD2 LYS 84 far 0 94 0 - 4.9-15.6 HG3 GLU 56 - HD3 LYS 84 far 0 97 0 - 5.1-15.8 HB2 LYS 80 - HD2 LYS 84 far 0 100 0 - 5.1-13.4 HG3 GLU 56 - HD2 LYS 84 far 0 98 0 - 5.3-15.5 HB2 LYS 80 - HD3 LYS 84 far 0 100 0 - 5.8-14.2 HB3 MET 27 - HD2 LYS 26 far 0 83 0 - 6.1-9.7 HB3 MET 27 - HD3 LYS 26 far 0 83 0 - 6.2-9.6 HG LEU 41 - HD3 LYS 84 far 0 97 0 - 9.6-19.0 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 15 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 2.3-3.0 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 15 97 15 - 3.4-14.7 HG2 LYS 80 - HD2 LYS 84 far 10 98 10 - 2.4-13.3 QB ALA 48 - HD2 LYS 84 far 0 67 0 - 6.7-13.8 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 7.3-13.8 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.6-10.7 QB ALA 61 - HD2 LYS 26 far 0 95 0 - 9.6-13.5 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 15 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 2.3-3.0 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 15 97 15 - 3.4-14.7 HG2 LYS 80 - HD2 LYS 84 far 10 98 10 - 2.4-13.3 QB ALA 48 - HD2 LYS 84 far 0 67 0 - 6.7-13.8 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 7.3-13.8 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.6-10.7 QB ALA 61 - HD2 LYS 26 far 0 95 0 - 9.6-13.5 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 2.2-3.0 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 2.3-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 98 98 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 98 98 100 100 2.4-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.9-11.7 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 2.2-3.0 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 2.3-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (8.06, 1.67, 28.90 ppm; 5.98 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.1-5.2 6.0=98, 704/3.7=91...(17) H LYS 26 + HD2 LYS 26 OK 100 100 100 100 3.2-5.2 6.0=98, 704/3.7=91...(17) H ASP 18 - HG12 ILE 22 poor 13 91 25 56 6.5-7.2 3.0/2900=29, ~7364=17...(4) H LYS 26 - HG12 ILE 22 far 0 98 0 - 7.9-8.7 H LEU 17 - HG12 ILE 22 far 0 93 0 - 8.8-9.5 H VAL 50 - HD2 LYS 84 far 0 98 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (4.47, 1.67, 28.90 ppm; 4.77 A increased from 4.24 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-4.9 4.7=100 HA LYS 26 + HD2 LYS 26 OK 95 100 95 100 3.0-5.5 4.7=100 HA HIS 23 - HD2 LYS 26 lone 5 89 45 14 3.3-8.0 6258/7533=8, 739/3.0=2...(4) HA HIS 23 - HD3 LYS 26 lone 5 89 45 12 3.2-8.1 6258/7533=6, 739/3.0=2...(4) HA ALA 45 - HD2 LYS 84 far 0 86 0 - 6.3-15.8 HA HIS 23 - HG12 ILE 22 far 0 85 0 - 6.4-6.5 HA ALA 45 - HD3 LYS 84 far 0 86 0 - 6.6-15.8 HA LYS 26 - HG12 ILE 22 far 0 98 0 - 9.9-10.9 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 16 assignments used, quality = 1.00: * HB3 LYS 26 + HD3 LYS 26 OK 99 100 100 99 2.1-3.7 3.7=93, 723/1.8=25...(27) HB3 LYS 26 + HD2 LYS 26 OK 99 100 100 99 2.1-4.2 3.7=93, 723/1.8=27...(27) HB3 ARG 25 - HD3 LYS 26 far 5 90 5 - 4.2-8.0 HB3 ARG 25 - HD2 LYS 26 far 5 90 5 - 4.1-7.7 HB3 PRO 43 - HD3 LYS 84 far 3 67 5 - 4.0-17.5 HG2 PRO 43 - HD3 LYS 84 far 0 94 0 - 4.3-16.1 HB3 ARG 25 - HG12 ILE 22 far 0 87 0 - 4.6-6.7 HB3 PRO 43 - HD2 LYS 84 far 0 68 0 - 4.8-16.9 HG2 PRO 43 - HD2 LYS 84 far 0 94 0 - 4.9-15.6 HG3 GLU 56 - HD3 LYS 84 far 0 98 0 - 5.1-15.8 HB2 LYS 80 - HD2 LYS 84 far 0 100 0 - 5.1-13.4 HG3 GLU 56 - HD2 LYS 84 far 0 98 0 - 5.3-15.5 HB2 LYS 80 - HD3 LYS 84 far 0 100 0 - 5.8-14.2 HB3 MET 27 - HD2 LYS 26 far 0 83 0 - 6.1-9.7 HB3 MET 27 - HD3 LYS 26 far 0 83 0 - 6.2-9.6 HG LEU 41 - HD3 LYS 84 far 0 98 0 - 9.6-19.0 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 15 assignments used, quality = 1.00: * HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 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 15 98 15 - 3.4-14.7 HG2 LYS 80 - HD2 LYS 84 far 10 98 10 - 2.4-13.3 QB ALA 48 - HD2 LYS 84 far 0 68 0 - 6.7-13.8 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 7.3-13.8 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.6-10.7 QB ALA 61 - HD2 LYS 26 far 0 94 0 - 9.6-13.5 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 15 assignments used, quality = 1.00: HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 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 15 98 15 - 3.4-14.7 HG2 LYS 80 - HD2 LYS 84 far 10 98 10 - 2.4-13.3 QB ALA 48 - HD2 LYS 84 far 0 68 0 - 6.7-13.8 QB ALA 48 - HD3 LYS 84 far 0 67 0 - 7.3-13.8 HG3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.6-10.7 QB ALA 61 - HD2 LYS 26 far 0 94 0 - 9.6-13.5 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 2.2-3.0 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 2.3-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 98 98 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 98 98 100 100 2.4-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.9-11.7 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 2.2-3.0 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 2.3-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 772 from cnoeabs.peaks (4.47, 2.98, 41.80 ppm; 5.90 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.6-6.2 5.9=98, 697/3.8=48...(29) HA LYS 26 + HE3 LYS 26 OK 90 100 90 100 2.6-6.7 5.9=98, 697/3.8=48...(26) HA HIS 23 - HE3 LYS 26 lone 7 88 75 11 3.1-8.0 750/3.0=2, 739/3.8=2...(4) HA HIS 23 - HE2 LYS 26 lone 6 89 75 9 2.5-9.3 750/3.0=2, 739/3.8=2, 750/3.0=2 HA ALA 45 - HE3 LYS 84 far 4 83 5 - 5.7-17.6 HA ALA 45 - HE2 LYS 84 far 0 86 0 - 7.1-16.4 Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (1.69, 2.98, 41.80 ppm; 2.92 A): 9 out of 18 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=9...(14) HD2 LYS 26 + HE3 LYS 26 OK 77 80 100 97 2.2-3.0 3.0=95, 3.7/774=9...(14) HD3 LYS 26 + HE2 LYS 26 OK 76 78 100 97 2.3-3.0 3.0=95, 3.7/774=9...(14) HD3 LYS 26 + HE3 LYS 26 OK 75 77 100 97 2.4-3.0 3.0=95, 3.7/774=9...(14) HD2 LYS 84 + HE2 LYS 84 OK 66 70 100 94 2.4-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HD2 LYS 84 + HE3 LYS 84 OK 64 68 100 94 2.2-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HD3 LYS 84 + HE2 LYS 84 OK 63 67 100 94 2.3-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HD3 LYS 84 + HE3 LYS 84 OK 61 65 100 94 2.4-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HB2 LYS 26 + HE3 LYS 26 OK 30 100 40 76 2.0-4.7 5.0=19, 1.8/774=11...(23) ! HB2 LYS 26 - HE2 LYS 26 poor 19 100 25 76 2.2-5.4 5.0=19, 1.8/774=11...(23) HD3 LYS 80 - HE2 LYS 84 far 0 96 0 - 5.5-16.2 HD3 LYS 80 - HE3 LYS 84 far 0 95 0 - 6.2-17.0 HB2 MET 42 - HE3 LYS 84 far 0 70 0 - 7.4-18.0 HB2 MET 42 - HE2 LYS 84 far 0 72 0 - 7.6-17.2 QB ALA 77 - HE3 LYS 84 far 0 77 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 79 0 - 7.8-14.5 HG12 ILE 22 - HE2 LYS 26 far 0 63 0 - 8.2-12.4 HG12 ILE 22 - HE3 LYS 26 far 0 62 0 - 8.9-11.7 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 14 assignments used, quality = 1.00: * HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.5-4.8 5.0=88, 763/3.0=43...(29) HB3 LYS 26 + HE3 LYS 26 OK 99 100 100 100 2.1-4.8 5.0=88, 763/3.0=43...(26) HG2 PRO 43 - HE2 LYS 84 far 9 93 10 - 4.7-17.6 HB3 ARG 25 - HE2 LYS 26 far 9 90 10 - 5.1-8.6 HB3 ARG 25 - HE3 LYS 26 poor 6 90 25 25 3.9-8.1 6279/7.0=14, 741/3.8=6...(4) HG2 PRO 43 - HE3 LYS 84 far 5 91 5 - 5.3-17.5 HB3 PRO 43 - HE2 LYS 84 far 3 67 5 - 4.7-18.7 HB2 LYS 80 - HE2 LYS 84 far 0 100 0 - 5.7-15.0 HG3 GLU 56 - HE3 LYS 84 far 0 96 0 - 5.8-17.0 HG3 GLU 56 - HE2 LYS 84 far 0 97 0 - 5.9-17.3 HB3 PRO 43 - HE3 LYS 84 far 0 65 0 - 5.9-18.7 HB3 MET 27 - HE3 LYS 26 far 0 82 0 - 6.8-10.4 HB2 LYS 80 - HE3 LYS 84 far 0 99 0 - 6.8-15.0 HB3 MET 27 - HE2 LYS 26 far 0 83 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 775 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.77 A increased from 3.35 A): 8 out of 12 assignments used, quality = 1.00: * HG2 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.0-4.1 3.8=95, 2.9/774=19...(23) HG3 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.6-4.2 3.8=95, 2.9/774=19...(23) HG2 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-4.2 3.8=95, 2.9/774=19...(24) HG3 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-3.8 3.8=95, 2.9/774=19...(24) HG2 LYS 84 + HE2 LYS 84 OK 67 67 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 67 67 100 100 2.2-4.2 3.6=100 HG2 LYS 84 + HE3 LYS 84 OK 65 65 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 65 65 100 100 2.3-4.1 3.6=100 HG2 LYS 80 - HE2 LYS 84 far 5 97 5 - 3.8-15.1 HG2 LYS 80 - HE3 LYS 84 far 0 96 0 - 4.4-15.1 QB ALA 48 - HE2 LYS 84 far 0 67 0 - 6.4-14.4 QB ALA 48 - HE3 LYS 84 far 0 65 0 - 6.8-15.2 Violated in 0 structures by 0.00 A. Peak 776 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.77 A increased from 3.35 A): 8 out of 12 assignments used, quality = 1.00: HG2 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.0-4.1 3.8=95, 2.9/774=19...(23) * HG3 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.6-4.2 3.8=95, 2.9/774=19...(23) HG2 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-4.2 3.8=95, 2.9/774=19...(24) HG3 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-3.8 3.8=95, 2.9/774=19...(24) HG2 LYS 84 + HE2 LYS 84 OK 67 67 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 67 67 100 100 2.2-4.2 3.6=100 HG2 LYS 84 + HE3 LYS 84 OK 65 65 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 65 65 100 100 2.3-4.1 3.6=100 HG2 LYS 80 - HE2 LYS 84 far 5 97 5 - 3.8-15.1 HG2 LYS 80 - HE3 LYS 84 far 0 96 0 - 4.4-15.1 QB ALA 48 - HE2 LYS 84 far 0 67 0 - 6.4-14.4 QB ALA 48 - HE3 LYS 84 far 0 65 0 - 6.8-15.2 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.92 A): 9 out of 14 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=9...(14) HD3 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.3-3.0 3.0=95, 3.7/774=9...(14) HD2 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.2-3.0 3.0=95, 3.7/774=9...(14) HD3 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/774=9...(14) HD2 LYS 84 + HE2 LYS 84 OK 94 99 100 95 2.4-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE2 LYS 84 OK 94 99 100 95 2.3-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HD2 LYS 84 + HE3 LYS 84 OK 93 98 100 95 2.2-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE3 LYS 84 OK 93 98 100 95 2.4-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HB2 LYS 26 + HE3 LYS 26 OK 24 80 40 76 2.0-4.7 5.0=19, 1.8/774=11...(23) HB2 LYS 26 - HE2 LYS 26 poor 15 81 25 75 2.2-5.4 5.0=19, 1.8/774=11...(23) QB ALA 77 - HE3 LYS 84 far 0 99 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 7.8-14.5 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.4 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 778 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.90 A): 9 out of 14 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=9...(14) HD2 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/774=9...(14) HD3 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/774=9...(14) HD2 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.2-3.0 3.0=93, 3.7/774=9...(14) HD2 LYS 84 + HE2 LYS 84 OK 93 99 100 93 2.4-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE2 LYS 84 OK 93 99 100 93 2.3-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HD2 LYS 84 + HE3 LYS 84 OK 92 98 100 93 2.2-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE3 LYS 84 OK 92 98 100 93 2.4-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HB2 LYS 26 + HE3 LYS 26 OK 23 77 40 75 2.0-4.7 5.0=19, 1.8/774=10...(23) HB2 LYS 26 - HE2 LYS 26 poor 20 78 25 - 2.2-5.4 QB ALA 77 - HE3 LYS 84 far 0 99 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 7.8-14.5 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.4 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 8.9-11.7 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): 2 out of 6 assignments used, quality = 1.00: HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.6-6.2 5.9=98, 697/3.8=48...(29) * HA LYS 26 + HE3 LYS 26 OK 90 100 90 100 2.6-6.7 5.9=98, 697/3.8=48...(26) HA HIS 23 - HE3 LYS 26 lone 7 89 75 11 3.1-8.0 750/3.0=2, 739/3.8=2...(4) HA HIS 23 - HE2 LYS 26 lone 6 88 75 9 2.5-9.3 750/3.0=2, 739/3.8=2, 750/3.0=2 HA ALA 45 - HE3 LYS 84 far 4 79 5 - 5.7-17.6 HA ALA 45 - HE2 LYS 84 far 0 83 0 - 7.1-16.4 Violated in 0 structures by 0.00 A. Peak 784 from cnoeabs.peaks (1.69, 2.98, 41.80 ppm; 2.92 A): 9 out of 18 assignments used, quality = 1.00: HD2 LYS 26 + HE3 LYS 26 OK 78 81 100 97 2.2-3.0 3.0=95, 3.7/785=9...(14) HD2 LYS 26 + HE2 LYS 26 OK 77 80 100 97 2.4-3.0 3.0=95, 3.7/785=9...(14) HD3 LYS 26 + HE3 LYS 26 OK 76 78 100 97 2.4-3.0 3.0=95, 3.7/785=9...(14) HD3 LYS 26 + HE2 LYS 26 OK 75 77 100 97 2.3-3.0 3.0=95, 3.7/785=9...(14) HD2 LYS 84 + HE2 LYS 84 OK 63 67 100 94 2.4-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HD3 LYS 84 + HE2 LYS 84 OK 60 64 100 94 2.3-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HD2 LYS 84 + HE3 LYS 84 OK 60 63 100 94 2.2-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 HD3 LYS 84 + HE3 LYS 84 OK 58 61 100 94 2.4-3.0 3.0=94, 2902/4.8=7, 2900/6.6=2 * HB2 LYS 26 + HE3 LYS 26 OK 30 100 40 76 2.0-4.7 5.0=19, 1.8/785=11...(23) HB2 LYS 26 - HE2 LYS 26 poor 19 100 25 76 2.2-5.4 5.0=19, 1.8/785=11...(23) HD3 LYS 80 - HE2 LYS 84 far 0 94 0 - 5.5-16.2 HD3 LYS 80 - HE3 LYS 84 far 0 91 0 - 6.2-17.0 HB2 MET 42 - HE3 LYS 84 far 0 66 0 - 7.4-18.0 HB2 MET 42 - HE2 LYS 84 far 0 69 0 - 7.6-17.2 QB ALA 77 - HE3 LYS 84 far 0 73 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 76 0 - 7.8-14.5 HG12 ILE 22 - HE2 LYS 26 far 0 62 0 - 8.2-12.4 HG12 ILE 22 - HE3 LYS 26 far 0 63 0 - 8.9-11.7 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 14 assignments used, quality = 1.00: * HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.1-4.8 5.0=88, 763/3.0=43...(26) HB3 LYS 26 + HE2 LYS 26 OK 99 100 100 100 2.5-4.8 5.0=88, 763/3.0=43...(29) HG2 PRO 43 - HE2 LYS 84 far 9 91 10 - 4.7-17.6 HB3 ARG 25 - HE2 LYS 26 far 9 90 10 - 5.1-8.6 HB3 ARG 25 - HE3 LYS 26 poor 6 90 25 25 3.9-8.1 6279/7.0=14, 741/3.8=6...(4) HG2 PRO 43 - HE3 LYS 84 far 4 87 5 - 5.3-17.5 HB3 PRO 43 - HE2 LYS 84 far 3 64 5 - 4.7-18.7 HB2 LYS 80 - HE2 LYS 84 far 0 98 0 - 5.7-15.0 HG3 GLU 56 - HE3 LYS 84 far 0 92 0 - 5.8-17.0 HG3 GLU 56 - HE2 LYS 84 far 0 95 0 - 5.9-17.3 HB3 PRO 43 - HE3 LYS 84 far 0 61 0 - 5.9-18.7 HB3 MET 27 - HE3 LYS 26 far 0 83 0 - 6.8-10.4 HB2 LYS 80 - HE3 LYS 84 far 0 95 0 - 6.8-15.0 HB3 MET 27 - HE2 LYS 26 far 0 82 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 786 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.77 A increased from 3.35 A): 8 out of 12 assignments used, quality = 1.00: * HG2 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-4.2 3.8=95, 2.9/785=19...(24) HG3 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-3.8 3.8=95, 2.9/785=19...(24) HG2 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.0-4.1 3.8=95, 2.9/785=19...(23) HG3 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.6-4.2 3.8=95, 2.9/785=19...(23) HG2 LYS 84 + HE2 LYS 84 OK 64 64 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 64 64 100 100 2.2-4.2 3.6=100 HG2 LYS 84 + HE3 LYS 84 OK 61 61 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 61 61 100 100 2.3-4.1 3.6=100 HG2 LYS 80 - HE2 LYS 84 far 5 95 5 - 3.8-15.1 HG2 LYS 80 - HE3 LYS 84 far 0 92 0 - 4.4-15.1 QB ALA 48 - HE2 LYS 84 far 0 64 0 - 6.4-14.4 QB ALA 48 - HE3 LYS 84 far 0 61 0 - 6.8-15.2 Violated in 0 structures by 0.00 A. Peak 787 from cnoeabs.peaks (1.41, 2.98, 41.80 ppm; 3.77 A increased from 3.35 A): 8 out of 12 assignments used, quality = 1.00: HG2 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-4.2 3.8=95, 2.9/785=19...(24) * HG3 LYS 26 + HE3 LYS 26 OK 99 100 100 99 2.1-3.8 3.8=95, 2.9/785=19...(24) HG2 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.0-4.1 3.8=95, 2.9/785=19...(23) HG3 LYS 26 + HE2 LYS 26 OK 99 100 100 99 2.6-4.2 3.8=95, 2.9/785=19...(23) HG2 LYS 84 + HE2 LYS 84 OK 64 64 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 64 64 100 100 2.2-4.2 3.6=100 HG2 LYS 84 + HE3 LYS 84 OK 61 61 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 61 61 100 100 2.3-4.1 3.6=100 HG2 LYS 80 - HE2 LYS 84 far 5 95 5 - 3.8-15.1 HG2 LYS 80 - HE3 LYS 84 far 0 92 0 - 4.4-15.1 QB ALA 48 - HE2 LYS 84 far 0 64 0 - 6.4-14.4 QB ALA 48 - HE3 LYS 84 far 0 61 0 - 6.8-15.2 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.92 A): 9 out of 14 assignments used, quality = 1.00: * HD2 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.2-3.0 3.0=95, 3.7/785=9...(14) HD3 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/785=9...(14) HD2 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.4-3.0 3.0=95, 3.7/785=9...(14) HD3 LYS 26 + HE2 LYS 26 OK 97 100 100 97 2.3-3.0 3.0=95, 3.7/785=9...(14) HD2 LYS 84 + HE2 LYS 84 OK 92 98 100 95 2.4-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE2 LYS 84 OK 92 97 100 95 2.3-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HD2 LYS 84 + HE3 LYS 84 OK 90 95 100 95 2.2-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE3 LYS 84 OK 89 95 100 95 2.4-3.0 3.0=94, 2902/4.8=10, 2850/6.6=4 HB2 LYS 26 + HE3 LYS 26 OK 24 81 40 76 2.0-4.7 5.0=19, 1.8/785=11...(23) HB2 LYS 26 - HE2 LYS 26 poor 20 80 25 - 2.2-5.4 QB ALA 77 - HE3 LYS 84 far 0 96 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 98 0 - 7.8-14.5 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.4 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 789 from cnoeabs.peaks (1.67, 2.98, 41.80 ppm; 2.90 A): 9 out of 14 assignments used, quality = 1.00: * HD3 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/785=9...(14) HD2 LYS 26 + HE3 LYS 26 OK 96 100 100 96 2.2-3.0 3.0=93, 3.7/785=9...(14) HD3 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.3-3.0 3.0=93, 3.7/785=9...(14) HD2 LYS 26 + HE2 LYS 26 OK 96 100 100 96 2.4-3.0 3.0=93, 3.7/785=9...(14) HD2 LYS 84 + HE2 LYS 84 OK 91 98 100 93 2.4-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE2 LYS 84 OK 91 98 100 93 2.3-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HD2 LYS 84 + HE3 LYS 84 OK 89 95 100 93 2.2-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HD3 LYS 84 + HE3 LYS 84 OK 89 95 100 93 2.4-3.0 3.0=92, 2902/4.8=10, 2850/6.6=4 HB2 LYS 26 + HE3 LYS 26 OK 24 78 40 75 2.0-4.7 5.0=19, 1.8/785=10...(23) HB2 LYS 26 - HE2 LYS 26 poor 19 77 25 - 2.2-5.4 QB ALA 77 - HE3 LYS 84 far 0 96 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 98 0 - 7.8-14.5 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.4 HG12 ILE 22 - HE3 LYS 26 far 0 99 0 - 8.9-11.7 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 2.9-2.9 2.9=100 H MET 59 - HA MET 27 far 0 95 0 - 9.3-10.1 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 2.6-3.0 3.0=100 HB3 MET 59 - HA GLU 64 far 0 53 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (2.03, 4.33, 55.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 27 + HA MET 27 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LYS 26 - HA MET 27 far 4 83 5 - 4.2-5.7 HB3 ARG 25 - HA MET 27 far 0 100 0 - 7.9-8.5 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 3 assignments used, quality = 1.00: * HG2 MET 27 + HA MET 27 OK 99 100 100 99 2.3-3.7 4.1=58, 3.3/799=37...(21) HG3 MET 27 + HA MET 27 OK 99 100 100 99 3.0-3.7 4.1=58, 3.3/799=37...(21) HG3 GLU 64 + HA GLU 64 OK 49 49 100 99 3.1-3.6 1.8/2126=72, 2133=68...(10) 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 3 assignments used, quality = 1.00: * HG3 MET 27 + HA MET 27 OK 99 100 100 99 3.0-3.7 4.1=58, 3.3/799=37...(21) HG2 MET 27 + HA MET 27 OK 99 100 100 99 2.3-3.7 4.1=58, 3.3/799=37...(21) HG3 GLU 64 + HA GLU 64 OK 46 46 100 99 3.1-3.6 1.8/2126=72, 2133=65...(10) Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (2.10, 4.33, 55.21 ppm; 4.26 A increased from 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 27 + HA MET 27 OK 100 100 100 100 3.9-4.3 835/3.0=92, 815/3.0=82...(13) Violated in 0 structures by 0.00 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 2.5-2.6 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 2.3-2.5 4.0=100 H MET 59 - HB2 MET 27 far 0 95 0 - 8.4-9.0 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 2.6-3.0 3.0=100 HB2 SER 24 + HB2 MET 27 OK 51 60 100 85 3.1-4.4 7625/7578=38...(6) HA VAL 69 - HB2 MET 27 far 0 98 0 - 7.6-8.3 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 far 0 83 0 - 5.3-6.5 HB3 ARG 25 - HB2 MET 27 far 0 100 0 - 7.2-7.5 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 3.0-3.0 2.8=100 HG3 MET 27 + HB2 MET 27 OK 100 100 100 100 2.3-2.6 2.8=100 HG2 MET 59 - HB2 MET 27 far 0 100 0 - 9.5-10.1 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 2.3-2.6 2.8=100 HG2 MET 27 + HB2 MET 27 OK 100 100 100 100 3.0-3.0 2.8=100 HG2 MET 59 - HB2 MET 27 far 0 99 0 - 9.5-10.1 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 1.9-1.9 835=100, 815/1.8=73...(15) 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 3.3-3.9 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 3.6-3.7 4.0=100 H MET 59 - HB3 MET 27 far 0 95 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 810 from cnoeabs.peaks (4.33, 2.03, 35.33 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 27 + HB3 MET 27 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 SER 24 - HB3 MET 27 far 0 60 0 - 4.6-5.3 HA VAL 69 - HB3 MET 27 far 0 98 0 - 6.5-6.9 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 1 assignment used, quality = 1.00: * HB2 MET 27 + HB3 MET 27 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.3-2.6 2.8=100 HG3 MET 27 + HB3 MET 27 OK 100 100 100 100 3.0-3.0 2.8=100 HG2 MET 59 - HB3 MET 27 far 0 100 0 - 9.0-9.6 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 3.0-3.0 2.8=100 HG2 MET 27 + HB3 MET 27 OK 100 100 100 100 2.3-2.6 2.8=100 HG2 MET 59 - HB3 MET 27 far 0 99 0 - 9.0-9.6 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 2.1-2.5 836=99, 835/1.8=86...(12) 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 1.9-2.5 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 6 assignments used, quality = 1.00: H MET 27 + HG3 MET 27 OK 99 100 100 99 2.5-3.0 6306/2.8=64, 6308=54...(17) * H MET 27 + HG2 MET 27 OK 99 100 100 99 3.3-4.0 6306/2.8=64, 6310/3.3=46...(16) H MET 59 + HG2 MET 59 OK 93 93 100 100 1.9-2.0 6779=94, 6780/1.8=68...(12) H MET 59 - HG2 MET 27 far 0 95 0 - 7.1-9.1 H MET 59 - HG3 MET 27 far 0 94 0 - 7.7-10.1 HE22 GLN 83 - HG3 MET 76 far 0 60 0 - 8.3-15.2 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 7 assignments used, quality = 1.00: * HA MET 27 + HG2 MET 27 OK 99 100 100 99 2.3-3.7 4.1=61, 799/3.3=38...(21) HA MET 27 + HG3 MET 27 OK 99 100 100 99 3.0-3.7 4.1=61, 799/3.3=38...(21) HB2 SER 24 - HG3 MET 27 far 3 60 5 - 2.6-5.8 HB2 SER 24 - HG2 MET 27 far 3 60 5 - 3.7-6.9 HA VAL 69 - HG2 MET 27 far 0 98 0 - 6.1-9.1 HA VAL 69 - HG3 MET 27 far 0 98 0 - 7.9-9.5 HA VAL 69 - HG2 MET 59 far 0 97 0 - 9.5-10.1 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 8 assignments used, quality = 1.00: * HB2 MET 27 + HG2 MET 27 OK 100 100 100 100 3.0-3.0 2.8=100 HB2 MET 27 + HG3 MET 27 OK 100 100 100 100 2.3-2.6 2.8=100 HB3 MET 59 + HG2 MET 59 OK 92 92 100 100 2.7-2.7 3.0=100 HB3 GLU 75 - HG3 MET 76 far 0 79 0 - 4.3-6.1 HB2 LEU 41 - HG3 MET 76 far 0 77 0 - 9.0-9.7 HB2 MET 27 - HG2 MET 59 far 0 100 0 - 9.5-10.1 HB3 MET 59 - HG2 MET 27 far 0 93 0 - 9.7-11.5 HB2 GLN 83 - HG3 MET 76 far 0 68 0 - 9.7-13.6 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 2.3-2.6 2.8=100 HB3 MET 27 + HG3 MET 27 OK 100 100 100 100 3.0-3.0 2.8=100 HB3 LYS 26 - HG3 MET 27 far 4 83 5 - 3.8-6.7 HB3 LYS 26 - HG2 MET 27 far 0 83 0 - 4.3-7.7 HG3 GLU 56 - HG2 MET 59 far 0 95 0 - 6.1-6.2 HB2 LYS 80 - HG3 MET 76 far 0 72 0 - 6.2-7.2 HB2 GLU 72 - HG3 MET 76 far 0 68 0 - 6.4-7.4 HB3 ARG 25 - HG3 MET 27 far 0 100 0 - 6.8-8.1 HB3 ARG 25 - HG2 MET 27 far 0 100 0 - 8.2-9.4 HB3 MET 27 - HG2 MET 59 far 0 100 0 - 9.0-9.6 HG LEU 41 - HG3 MET 76 far 0 83 0 - 9.2-10.3 HG3 GLU 56 - HG3 MET 76 far 0 83 0 - 9.3-9.6 HB2 LYS 80 - HG2 MET 59 far 0 85 0 - 9.6-10.1 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 5 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 2.6-3.3 3.3=100 HB3 GLU 75 - HG3 MET 76 far 0 74 0 - 4.3-6.1 QE MET 27 - HG2 MET 59 far 0 100 0 - 6.3-6.4 HB2 LEU 41 - HG3 MET 76 far 0 76 0 - 9.0-9.7 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 2 assignments used, quality = 1.00: * H ASN 28 + HG2 MET 27 OK 100 100 100 100 2.7-4.2 4.9=100 H ASN 28 + HG3 MET 27 OK 100 100 100 100 3.7-4.9 4.9=100 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 6 assignments used, quality = 1.00: * H MET 27 + HG3 MET 27 OK 100 100 100 100 2.5-3.0 6306/2.8=64, 6309=54...(17) H MET 27 + HG2 MET 27 OK 99 100 100 99 3.3-4.0 6306/2.8=64, 6310/3.3=46...(16) H MET 59 + HG2 MET 59 OK 92 92 100 100 1.9-2.0 6779=94, 6780/1.8=68...(12) H MET 59 - HG2 MET 27 far 0 94 0 - 7.1-9.1 H MET 59 - HG3 MET 27 far 0 95 0 - 7.7-10.1 HE22 GLN 83 - HG3 MET 76 far 0 59 0 - 8.3-15.2 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 7 assignments used, quality = 1.00: * HA MET 27 + HG3 MET 27 OK 99 100 100 99 3.0-3.7 4.1=61, 799/3.3=38...(21) HA MET 27 + HG2 MET 27 OK 99 100 100 99 2.3-3.7 4.1=61, 799/3.3=38...(21) HB2 SER 24 - HG3 MET 27 far 3 60 5 - 2.6-5.8 HB2 SER 24 - HG2 MET 27 far 3 60 5 - 3.7-6.9 HA VAL 69 - HG2 MET 27 far 0 98 0 - 6.1-9.1 HA VAL 69 - HG3 MET 27 far 0 98 0 - 7.9-9.5 HA VAL 69 - HG2 MET 59 far 0 96 0 - 9.5-10.1 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 8 assignments used, quality = 1.00: * HB2 MET 27 + HG3 MET 27 OK 100 100 100 100 2.3-2.6 2.8=100 HB2 MET 27 + HG2 MET 27 OK 100 100 100 100 3.0-3.0 2.8=100 HB3 MET 59 + HG2 MET 59 OK 91 91 100 100 2.7-2.7 3.0=100 HB3 GLU 75 - HG3 MET 76 far 0 78 0 - 4.3-6.1 HB2 LEU 41 - HG3 MET 76 far 0 77 0 - 9.0-9.7 HB2 MET 27 - HG2 MET 59 far 0 99 0 - 9.5-10.1 HB3 MET 59 - HG2 MET 27 far 0 93 0 - 9.7-11.5 HB2 GLN 83 - HG3 MET 76 far 0 67 0 - 9.7-13.6 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 3.0-3.0 2.8=100 HB3 MET 27 + HG2 MET 27 OK 100 100 100 100 2.3-2.6 2.8=100 HB3 LYS 26 - HG3 MET 27 far 4 83 5 - 3.8-6.7 HB3 LYS 26 - HG2 MET 27 far 0 83 0 - 4.3-7.7 HG3 GLU 56 - HG2 MET 59 far 0 94 0 - 6.1-6.2 HB2 LYS 80 - HG3 MET 76 far 0 71 0 - 6.2-7.2 HB2 GLU 72 - HG3 MET 76 far 0 67 0 - 6.4-7.4 HB3 ARG 25 - HG3 MET 27 far 0 100 0 - 6.8-8.1 HB3 ARG 25 - HG2 MET 27 far 0 100 0 - 8.2-9.4 HB3 MET 27 - HG2 MET 59 far 0 99 0 - 9.0-9.6 HG LEU 41 - HG3 MET 76 far 0 82 0 - 9.2-10.3 HG3 GLU 56 - HG3 MET 76 far 0 82 0 - 9.3-9.6 HB2 LYS 80 - HG2 MET 59 far 0 84 0 - 9.6-10.1 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 5 assignments used, quality = 1.00: * QE MET 27 + HG3 MET 27 OK 100 100 100 100 2.6-3.3 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 - 4.3-6.1 QE MET 27 - HG2 MET 59 far 0 99 0 - 6.3-6.4 HB2 LEU 41 - HG3 MET 76 far 0 75 0 - 9.0-9.7 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 2 assignments used, quality = 1.00: * H ASN 28 + HG3 MET 27 OK 100 100 100 100 3.7-4.9 4.9=100 H ASN 28 + HG2 MET 27 OK 100 100 100 100 2.7-4.2 4.9=100 Violated in 0 structures by 0.00 A. Peak 833 from cnoeabs.peaks (7.62, 2.10, 17.36 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H MET 27 + QE MET 27 OK 100 100 100 100 3.7-3.9 6310=100, 6306/835=89...(14) H MET 59 - QE MET 27 far 0 95 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 834 from cnoeabs.peaks (4.33, 2.10, 17.36 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 27 + QE MET 27 OK 100 100 100 100 3.9-4.3 3.0/835=87, 799=82...(13) HB2 SER 24 + QE MET 27 OK 57 60 100 96 2.9-4.2 3.0/8978=58, 1.8/7557=50...(8) HA VAL 69 - QE MET 27 far 0 98 0 - 5.3-5.7 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 3 assignments used, quality = 0.85: * HB2 MET 27 + QE MET 27 OK 85 100 100 85 1.9-1.9 807=43, 1.8/815=42...(12) HB3 MET 59 - QE MET 27 far 0 93 0 - 7.4-7.6 HB ILE 38 - QE MET 27 far 0 83 0 - 8.5-8.9 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 4 assignments used, quality = 1.00: * HB3 MET 27 + QE MET 27 OK 100 100 100 100 2.1-2.5 815=100, 1.8/835=86...(12) HB3 LYS 26 - QE MET 27 far 0 83 0 - 5.9-7.1 HB3 ARG 25 - QE MET 27 far 0 100 0 - 7.2-7.7 HG3 GLU 56 - QE MET 27 far 0 97 0 - 8.2-8.5 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 3 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 2.6-3.3 3.3=100 HG2 MET 59 - QE MET 27 far 0 100 0 - 6.3-6.4 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 4 assignments used, quality = 1.00: * HG3 MET 27 + QE MET 27 OK 100 100 100 100 2.6-3.3 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 - 6.3-6.4 HG3 GLU 75 - QE MET 27 far 0 57 0 - 10.0-10.6 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 3.9-4.1 6319=100, 6315/835=91...(9) 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 2.9-3.0 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 2.4-2.8 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 4.3-4.5 4.3=100 QE PHE 74 - HA ASN 28 far 0 89 0 - 6.9-7.9 H ILE 33 - HA ASN 28 far 0 100 0 - 9.7-10.4 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...(7) 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 2.4-3.2 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 2.9-3.0 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 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (6.83, 3.02, 37.41 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 28 + HB2 ASN 28 OK 100 100 100 100 3.5-3.7 3.5=100 HD21 ASN 12 + HB3 ASN 12 OK 50 50 100 100 2.2-3.5 3.5=100 HD2 HIS 68 - HB2 ASN 28 far 7 73 10 - 4.0-7.4 HD2 HIS 68 - HB2 TYR 60 far 0 34 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (7.26, 3.02, 37.41 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HD22 ASN 28 + HB2 ASN 28 OK 100 100 100 100 2.4-2.8 3.5=100 HE ARG 63 - HB2 TYR 60 far 0 48 0 - 4.8-8.1 QE PHE 74 - HB2 ASN 28 far 0 89 0 - 7.3-8.4 HE ARG 16 - HB3 ASN 12 far 0 50 0 - 7.9-9.9 QE PHE 74 - HB2 TYR 60 far 0 44 0 - 8.4-9.1 H ILE 33 - HB2 ASN 28 far 0 100 0 - 9.8-11.1 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 3.5-4.4 4.3=100 H ALA 57 - HB2 TYR 60 far 0 46 0 - 6.7-6.8 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 2.2-3.1 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 2.4-2.8 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 3.5-3.7 3.5=100 HD2 HIS 68 - HB3 ASN 28 far 0 73 0 - 5.6-8.6 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 2.3-2.7 3.5=100 QE PHE 74 - HB3 ASN 28 far 0 89 0 - 7.9-9.4 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 4.2-4.6 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 - 9.5-9.9 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 3.0-3.2 4.3=100 HB3 ARG 66 - HA LEU 29 far 0 85 0 - 7.8-8.6 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 - 7.8-10.1 HG12 ILE 38 - HA LEU 29 far 0 71 0 - 8.6-9.1 HB3 LEU 35 - HA LEU 29 far 0 96 0 - 9.4-10.1 HG3 LYS 21 - HA LEU 29 far 0 100 0 - 9.5-12.1 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 3.0-3.2 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 - 7.8-8.6 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 3 assignments used, quality = 1.00: * H THR 30 + HA LEU 29 OK 100 100 100 100 2.2-2.4 3.6=100 H SER 24 - HA LEU 29 far 0 93 0 - 8.8-9.2 HE22 GLN 71 - HA LEU 29 far 0 100 0 - 9.8-12.3 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 2.5-2.6 4.1=75, 6347/1.8=70...(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 - 6.7-7.3 HB THR 70 - HB2 LEU 29 far 0 87 0 - 9.1-9.8 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 5 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 - 6.6-9.7 HG3 LYS 21 - HB2 LEU 29 far 0 100 0 - 8.0-10.6 HB3 LEU 35 - HB2 LEU 29 far 0 96 0 - 8.6-9.2 HG12 ILE 38 - HB2 LEU 29 far 0 71 0 - 9.3-9.7 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 2 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-2.4 3.1=100 QG2 VAL 69 - HB2 LEU 29 far 0 76 0 - 5.3-5.7 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 3.2-3.2 3.1=100 HB2 LEU 35 - HB2 LEU 29 far 0 76 0 - 8.4-9.0 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 3.5-4.1 6355=100, 6356/1.8=94...(9) H SER 24 - HB2 LEU 29 far 0 93 0 - 8.0-8.6 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 3.6-3.7 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 - 7.1-7.5 HB THR 70 - HB3 LEU 29 far 0 87 0 - 7.7-8.5 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 95 3.0-3.0 3.0=83, 886/6347=25...(9) HB3 ARG 66 - HB3 LEU 29 far 0 85 0 - 9.9-10.9 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 95 100 100 95 3.0-3.0 3.0=83, 886/6347=25...(9) HB3 ARG 66 - HB3 LEU 29 far 0 81 0 - 9.9-10.9 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 2.3-2.4 3.1=100 QG2 VAL 69 - HB3 LEU 29 far 0 76 0 - 4.8-5.3 HG13 ILE 38 - HB3 LEU 29 far 0 99 0 - 8.5-9.0 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 2.2-2.3 3.1=100 HB2 LEU 35 - HB3 LEU 29 far 0 76 0 - 7.5-8.2 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 2.3-3.1 6356=100, 6354/3.0=82...(11) H SER 24 - HB3 LEU 29 far 0 93 0 - 8.3-8.9 HE22 GLN 71 - HB3 LEU 29 far 0 100 0 - 8.8-11.3 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 2.6-2.8 902/2.1=60, 6349/2.1=59...(8) H ALA 57 - HG LEU 29 far 0 92 0 - 9.8-10.4 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 2 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.0-3.2 4.3=100 HA SER 24 + HG LEU 29 OK 95 97 100 99 4.4-4.9 ~7625=47, ~7623=46...(11) 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 - 7.4-9.7 HB3 LEU 35 - HG LEU 29 far 0 96 0 - 8.4-9.0 HG3 ARG 31 - HG LEU 29 far 0 68 0 - 9.0-12.1 HG12 ILE 38 - HG LEU 29 far 0 71 0 - 9.1-9.5 HG LEU 20 - HG LEU 29 far 0 65 0 - 9.9-10.8 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 3 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 33 76 60 73 4.1-4.6 ~7645=48, 907/2.1=27...(5) QG1 VAL 50 - HG LEU 29 far 0 100 0 - 9.5-10.3 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 - 8.5-9.3 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 3.7-3.9 6349=100, 886/2.1=85...(8) H ALA 57 - QD1 LEU 29 far 0 92 0 - 8.4-9.3 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 3.9-3.9 3.9=100 HA SER 24 + QD1 LEU 29 OK 96 97 100 99 4.0-4.6 3.0/7623=67, 3.0/7624=62...(12) HB THR 70 - QD1 LEU 29 far 0 87 0 - 8.6-9.3 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 2.2-2.4 3.1=87, 904/2.1=30...(11) HB2 ARG 36 - QD1 LEU 29 far 0 89 0 - 8.5-9.3 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 8 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.3-2.4 3.1=100 HG3 LYS 21 - QD1 LEU 29 far 0 100 0 - 4.4-6.5 HB3 LEU 35 - QD1 LEU 29 far 0 96 0 - 5.1-5.7 HG12 ILE 38 - QD1 LEU 29 far 0 71 0 - 6.4-7.1 HG LEU 20 - QD1 LEU 29 far 0 65 0 - 7.1-7.8 HG3 ARG 31 - QD1 LEU 29 far 0 68 0 - 7.4-10.0 HD2 LYS 37 - QD1 LEU 29 far 0 99 0 - 9.6-12.0 HD3 LYS 37 - QD1 LEU 29 far 0 89 0 - 9.8-11.9 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 2.2-2.4 3.1=87, 906/2.1=30...(11) HB2 ARG 36 - QD1 LEU 29 far 0 92 0 - 8.5-9.3 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 - 5.1-5.8 QG2 VAL 50 - QD1 LEU 29 far 0 60 0 - 8.8-9.7 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 4.4-5.0 6359/2.1=93, 6356/3.1=83...(11) H SER 24 + QD1 LEU 29 OK 93 93 100 100 4.4-5.1 4.1/7623=66...(13) HE22 GLN 71 - QD1 LEU 29 far 0 100 0 - 8.2-10.5 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 3.5-3.8 6350=98, 886/2.1=78...(9) H ALA 57 - QD2 LEU 29 far 0 92 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 903 from cnoeabs.peaks (4.75, 1.04, 23.90 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 29 + QD2 LEU 29 OK 98 100 100 98 2.1-2.3 3.9=48, 6354/6359=35...(19) HA SER 24 - QD2 LEU 29 far 0 97 0 - 3.9-4.1 HB THR 70 - QD2 LEU 29 far 0 87 0 - 6.9-7.6 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 99 100 100 99 3.2-3.2 3.1=88, 3.0/903=46...(11) HB3 ARG 66 - QD2 LEU 29 far 0 85 0 - 8.2-8.8 HB3 GLU 56 - QD2 LEU 29 far 0 97 0 - 8.9-9.6 HB2 ARG 36 - QD2 LEU 29 far 0 89 0 - 9.6-10.3 HB3 GLU 72 - QD2 LEU 29 far 0 63 0 - 9.8-10.5 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 2.2-2.3 3.1=100 HG3 LYS 21 - QD2 LEU 29 far 0 100 0 - 5.6-8.0 HG12 ILE 38 - QD2 LEU 29 far 0 71 0 - 5.7-6.1 HB3 LEU 35 - QD2 LEU 29 far 0 96 0 - 5.7-6.3 HG LEU 20 - QD2 LEU 29 far 0 65 0 - 7.0-7.8 HG3 ARG 31 - QD2 LEU 29 far 0 68 0 - 8.2-10.2 HD2 LYS 37 - QD2 LEU 29 far 0 99 0 - 9.1-11.1 HD3 LYS 37 - QD2 LEU 29 far 0 89 0 - 9.3-11.0 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 99 100 100 99 3.2-3.2 3.1=88, 3.0/903=46...(11) HB3 ARG 66 - QD2 LEU 29 far 0 81 0 - 8.2-8.8 HB3 GLU 56 - QD2 LEU 29 far 0 99 0 - 8.9-9.6 HB2 ARG 36 - QD2 LEU 29 far 0 92 0 - 9.6-10.3 HB3 GLU 72 - QD2 LEU 29 far 0 57 0 - 9.8-10.5 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 38 76 75 67 2.5-3.2 2.1/7645=36, 4.0/7607=14...(11) HG13 ILE 38 - QD2 LEU 29 far 0 99 0 - 6.7-7.2 QG1 VAL 50 - QD2 LEU 29 far 0 100 0 - 7.0-7.6 QG2 ILE 19 - QD2 LEU 29 far 0 100 0 - 8.3-8.8 HG13 ILE 22 - QD2 LEU 29 far 0 97 0 - 9.9-10.7 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): 1 out of 5 assignments used, quality = 1.00: * H THR 30 + QD2 LEU 29 OK 100 100 100 100 3.2-3.5 6359=100, 6354/903=74...(16) H SER 24 - QD2 LEU 29 far 0 93 0 - 5.2-5.7 HE22 GLN 71 - QD2 LEU 29 far 0 100 0 - 7.4-9.6 H VAL 53 - QD2 LEU 29 far 0 96 0 - 9.5-9.9 H ARG 66 - QD2 LEU 29 far 0 71 0 - 9.7-10.3 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 4 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 - 7.1-9.5 H VAL 53 - HA PHE 74 far 0 91 0 - 8.1-8.5 H THR 30 - HA PHE 74 far 0 98 0 - 8.7-9.4 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): 1 out of 5 assignments used, quality = 1.00: * HB THR 30 + HA THR 30 OK 100 100 100 100 2.4-2.5 3.0=100 HA ARG 31 - HA THR 30 far 0 99 0 - 4.4-4.4 HA ASP 73 - HA PHE 74 far 0 98 0 - 4.7-4.8 HB THR 30 - HA PHE 74 far 0 98 0 - 9.1-10.3 HA TYR 60 - HA PHE 74 far 0 82 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 913 from cnoeabs.peaks (1.28, 4.03, 62.73 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 30 + HA THR 30 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 78 - HA PHE 74 far 0 98 0 - 4.1-4.7 QG2 THR 70 - HA THR 30 far 0 85 0 - 4.3-5.0 QG2 THR 30 - HA PHE 74 far 0 98 0 - 7.5-8.1 QG2 THR 70 - HA PHE 74 far 0 80 0 - 7.6-8.0 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 2.5-2.7 6366=100, 6368/3.2=38...(7) H GLU 56 - HA PHE 74 far 0 97 0 - 6.5-6.7 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 2.4-2.8 6361=94, 6362/2.1=67...(9) HE22 GLN 71 - HB THR 30 far 0 100 0 - 8.8-10.8 H ARG 66 - HB THR 30 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 916 from cnoeabs.peaks (4.03, 4.12, 69.70 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 30 + HB THR 30 OK 100 100 100 100 2.4-2.5 3.0=100 HA ILE 33 - HB THR 30 far 0 100 0 - 5.5-6.2 HA2 GLY 32 - HB THR 30 far 0 97 0 - 6.9-7.9 HA ALA 61 - HB THR 30 far 0 83 0 - 8.5-9.5 HA PHE 74 - HB THR 30 far 0 100 0 - 9.1-10.3 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 70 85 100 82 2.4-2.9 922=38, 3.2/9019=33...(12) 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 3.5-3.7 6368/2.1=72, 6366/3.0=72...(5) Violated in 0 structures by 0.00 A. Peak 920 from cnoeabs.peaks (8.18, 1.28, 21.66 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * H THR 30 + QG2 THR 30 OK 100 100 100 100 2.0-2.3 6362=100, 915/2.1=69...(13) H THR 30 - QG2 THR 70 far 0 85 0 - 4.2-4.7 HE22 GLN 71 - QG2 THR 30 far 0 100 0 - 5.9-7.3 H ARG 66 - QG2 THR 70 far 0 53 0 - 6.3-7.6 HE22 GLN 71 - QG2 THR 70 far 0 84 0 - 8.1-9.6 H ARG 66 - QG2 THR 30 far 0 71 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 921 from cnoeabs.peaks (4.03, 1.28, 21.66 ppm; 3.23 A): 2 out of 11 assignments used, quality = 1.00: * HA THR 30 + QG2 THR 30 OK 100 100 100 100 3.2-3.2 3.2=100 HA ILE 33 + QG2 THR 30 OK 94 100 100 94 2.8-3.3 3.0/7733=35...(13) HA2 GLY 32 - QG2 THR 30 far 0 97 0 - 3.9-4.7 HA THR 30 - QG2 THR 70 far 0 85 0 - 4.3-5.0 HA ALA 61 - QG2 THR 70 far 0 64 0 - 4.6-5.8 HA ILE 33 - QG2 THR 70 far 0 85 0 - 5.8-6.9 HA2 GLY 32 - QG2 THR 70 far 0 80 0 - 7.3-9.0 HA PHE 74 - QG2 THR 30 far 0 100 0 - 7.5-8.1 HA PHE 74 - QG2 THR 70 far 0 84 0 - 7.6-8.0 HB3 SER 24 - QG2 THR 30 far 0 60 0 - 8.2-8.8 HA ALA 61 - QG2 THR 30 far 0 83 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 922 from cnoeabs.peaks (4.12, 1.28, 21.66 ppm; 3.06 A): 2 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 HB THR 30 + QG2 THR 70 OK 72 85 100 85 2.4-2.9 918=41, 9019/3.2=35...(12) HA ARG 31 - QG2 THR 30 far 5 99 5 - 3.6-4.0 HA ASP 73 - QG2 THR 70 far 0 85 0 - 5.7-5.9 HA ARG 31 - QG2 THR 70 far 0 83 0 - 7.2-7.9 HA ASP 73 - QG2 THR 30 far 0 100 0 - 7.5-8.1 HA TYR 60 - QG2 THR 70 far 0 68 0 - 7.8-9.0 HA LEU 62 - QG2 THR 70 far 0 71 0 - 8.2-9.4 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): 1 out of 3 assignments used, quality = 1.00: * H ARG 31 + QG2 THR 30 OK 100 100 100 100 2.5-3.2 6368=100, 919/2.1=73...(7) H ARG 31 - QG2 THR 70 far 0 85 0 - 4.9-5.8 H ARG 63 - QG2 THR 70 far 0 84 0 - 8.4-9.7 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 2.9-2.9 3.0=100 H ARG 63 + HA LEU 62 OK 40 40 100 100 3.5-3.5 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 3 assignments used, quality = 1.00: HB3 ARG 31 + HA ARG 31 OK 99 100 100 99 2.3-2.7 3.0=93, 2.9/929=42...(18) * HB2 ARG 31 + HA ARG 31 OK 99 100 100 99 2.3-3.0 3.0=93, 2.9/929=42...(18) HB2 ARG 66 - HA LEU 62 far 0 40 0 - 5.4-6.8 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 3 assignments used, quality = 1.00: * HB3 ARG 31 + HA ARG 31 OK 99 100 100 99 2.3-2.7 3.0=93, 2.9/929=42...(18) HB2 ARG 31 + HA ARG 31 OK 99 100 100 99 2.3-3.0 3.0=93, 2.9/929=42...(18) HB2 ARG 66 - HA LEU 62 far 0 40 0 - 5.4-6.8 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 2.4-3.6 3.9=60, 1.8/930=46...(22) HG3 ARG 63 - HA LEU 62 far 0 36 0 - 5.6-6.0 Violated in 3 structures by 0.03 A. Peak 930 from cnoeabs.peaks (1.62, 4.12, 57.52 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.94: * HG3 ARG 31 + HA ARG 31 OK 90 100 90 100 2.2-4.2 1.8/929=78, 3.9=74...(19) HG LEU 62 + HA LEU 62 OK 36 36 100 100 2.8-2.8 2.1/2022=58, 4.3=55...(21) HG3 ARG 66 - HA LEU 62 far 0 38 0 - 4.8-7.1 HG2 ARG 66 - HA LEU 62 far 0 39 0 - 5.5-8.0 HB3 LEU 29 - HA ARG 31 far 0 68 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 931 from cnoeabs.peaks (3.19, 4.12, 57.52 ppm; 4.75 A increased from 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HA ARG 31 OK 100 100 100 100 2.8-5.1 3.0/929=89, 5.4=68...(19) HD3 ARG 31 + HA ARG 31 OK 99 99 100 100 2.0-5.0 3.0/929=89, 5.4=68...(19) HD3 ARG 65 - HA LEU 62 poor 18 40 45 - 4.8-7.5 HD2 ARG 66 - HA LEU 62 far 0 40 0 - 6.7-9.3 HD3 ARG 63 - HA LEU 62 far 0 40 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 932 from cnoeabs.peaks (3.18, 4.12, 57.52 ppm; 4.75 A increased from 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HA ARG 31 OK 100 100 100 100 2.0-5.0 3.0/929=89, 5.4=68...(19) HD2 ARG 31 + HA ARG 31 OK 99 99 100 100 2.8-5.1 3.0/929=89, 5.4=68...(19) HD3 ARG 65 - HA LEU 62 poor 18 40 45 - 4.8-7.5 HD2 ARG 66 - HA LEU 62 far 0 40 0 - 6.7-9.3 HD3 ARG 63 - HA LEU 62 far 0 40 0 - 7.6-8.3 Violated in 0 structures by 0.00 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 2.2-3.4 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 3 assignments used, quality = 1.00: H ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.5-3.7 6371/1.8=68, 4.0=67...(15) * H ARG 31 + HB2 ARG 31 OK 99 100 100 99 2.3-3.7 6370=78, 6372/2.9=45...(16) H ASP 85 - HB3 GLU 49 far 0 40 0 - 8.9-14.8 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 5 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 2.3-2.7 3.0=100 HA3 GLY 47 - HB3 GLU 49 far 0 34 0 - 5.0-6.0 HB THR 30 - HB2 ARG 31 far 0 99 0 - 5.7-7.1 HB THR 30 - HB3 ARG 31 far 0 99 0 - 5.8-7.2 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; 3.04 A increased from 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=100 HG2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 MET 42 - HB3 GLU 49 far 0 61 0 - 4.0-6.8 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 + HB3 ARG 31 OK 100 100 100 100 2.3-2.7 2.9=100 * HG3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 51 - HB3 GLU 49 far 0 52 0 - 6.9-7.4 HB3 LEU 29 - HB3 ARG 31 far 0 68 0 - 7.6-8.4 HG LEU 20 - HB3 GLU 49 far 0 62 0 - 7.6-9.0 HB3 LEU 29 - HB2 ARG 31 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 940 from cnoeabs.peaks (3.19, 1.79, 29.70 ppm; 3.84 A increased from 3.61 A): 4 out of 5 assignments used, quality = 1.00: * HD2 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.0-3.9 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.2-4.0 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 52 0 - 9.7-24.1 Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (3.18, 1.79, 29.70 ppm; 3.84 A increased from 3.61 A): 4 out of 5 assignments used, quality = 1.00: HD3 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.0-3.9 3.5=100 * HD3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.2-4.0 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 60 0 - 9.7-24.1 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 3 assignments used, quality = 1.00: * H ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.5-3.7 6371/1.8=68, 4.0=67...(15) H ARG 31 + HB2 ARG 31 OK 99 100 100 99 2.3-3.7 6370=78, 6372/2.9=45...(16) H ASP 85 - HB3 GLU 49 far 0 40 0 - 8.9-14.8 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 5 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 2.3-2.7 3.0=100 HA3 GLY 47 - HB3 GLU 49 far 0 34 0 - 5.0-6.0 HB THR 30 - HB2 ARG 31 far 0 99 0 - 5.7-7.1 HB THR 30 - HB3 ARG 31 far 0 99 0 - 5.8-7.2 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; 3.04 A increased from 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=100 * HG2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 MET 42 - HB3 GLU 49 far 0 61 0 - 4.0-6.8 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 + HB3 ARG 31 OK 100 100 100 100 2.3-2.7 2.9=100 HG3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 51 - HB3 GLU 49 far 0 52 0 - 6.9-7.4 HB3 LEU 29 - HB3 ARG 31 far 0 68 0 - 7.6-8.4 HG LEU 20 - HB3 GLU 49 far 0 62 0 - 7.6-9.0 HB3 LEU 29 - HB2 ARG 31 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 949 from cnoeabs.peaks (3.19, 1.79, 29.70 ppm; 3.84 A increased from 3.61 A): 4 out of 5 assignments used, quality = 1.00: HD2 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 * HD2 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 HD3 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.0-3.9 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.2-4.0 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 52 0 - 9.7-24.1 Violated in 0 structures by 0.00 A. Peak 950 from cnoeabs.peaks (3.18, 1.79, 29.70 ppm; 3.84 A increased from 3.61 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 31 + HB3 ARG 31 OK 100 100 100 100 2.0-3.9 3.5=100 HD3 ARG 31 + HB2 ARG 31 OK 100 100 100 100 2.2-4.0 3.5=100 HD2 ARG 31 + HB2 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HD2 ARG 31 + HB3 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HB2 HIS 3 - HB3 GLU 49 far 0 60 0 - 9.7-24.1 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 2.0-4.0 6372=100, 3.0/929=85...(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 2.4-3.6 3.9=100 HB THR 30 - HG2 ARG 31 far 0 99 0 - 5.0-7.3 Violated in 0 structures by 0.00 A. Peak 954 from cnoeabs.peaks (1.79, 1.71, 27.05 ppm; 3.14 A increased from 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=100 HB3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 955 from cnoeabs.peaks (1.79, 1.71, 27.05 ppm; 3.14 A increased from 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=100 * HB3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.5-3.0 2.9=100 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 - 6.8-9.0 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 3 assignments used, quality = 1.00: * HD2 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 31 + HG2 ARG 31 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 31 far 0 100 0 - 9.4-15.3 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 3 assignments used, quality = 1.00: * HD3 ARG 31 + HG2 ARG 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 31 + HG2 ARG 31 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 31 far 0 100 0 - 9.4-15.3 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 3.6-5.4 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 2.8-4.2 6373=100, 6372/1.8=86...(15) H ARG 63 + HG LEU 62 OK 84 84 100 100 4.6-4.7 6846=82, 6842/6832=72...(11) H GLU 56 - HG LEU 62 far 0 84 0 - 9.3-9.6 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 2.2-4.2 3.9=100 HA LEU 62 + HG LEU 62 OK 59 59 100 100 2.8-2.8 4.3=85, 1993/2.1=71...(21) HB THR 30 - HG3 ARG 31 far 0 99 0 - 6.0-7.7 HA TYR 60 - HG LEU 62 far 0 55 0 - 6.4-6.6 HA ASP 73 - HG LEU 62 far 0 82 0 - 9.9-10.9 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 3 assignments used, quality = 1.00: * HB2 ARG 31 + HG3 ARG 31 OK 98 100 100 98 2.3-3.0 2.9=92, 3.0/930=24...(15) HB3 ARG 31 + HG3 ARG 31 OK 98 100 100 98 2.3-2.7 2.9=92, 3.0/930=24...(15) HB2 ARG 66 - HG LEU 62 far 0 84 0 - 6.7-8.6 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 3 assignments used, quality = 1.00: HB2 ARG 31 + HG3 ARG 31 OK 98 100 100 98 2.3-3.0 2.9=92, 3.0/930=24...(15) * HB3 ARG 31 + HG3 ARG 31 OK 98 100 100 98 2.3-2.7 2.9=92, 3.0/930=24...(15) HB2 ARG 66 - HG LEU 62 far 0 84 0 - 6.7-8.6 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 3 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 - 6.6-7.3 HB2 LYS 26 - HG LEU 62 far 0 67 0 - 9.8-12.4 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 65 - HG LEU 62 far 0 83 0 - 7.5-10.2 HD2 ARG 66 - HG LEU 62 far 0 83 0 - 7.7-11.0 HD3 ARG 63 - HG LEU 62 far 0 84 0 - 8.2-9.1 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 65 - HG LEU 62 far 0 84 0 - 7.5-10.2 HD2 ARG 66 - HG LEU 62 far 0 83 0 - 7.7-11.0 HD3 ARG 63 - HG LEU 62 far 0 83 0 - 8.2-9.1 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 2.8-6.0 960/1.8=93, 4.7/6373=86...(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 6 assignments used, quality = 1.00: * H ARG 31 + HD2 ARG 31 OK 100 100 100 100 1.9-5.8 6372/3.0=90, 6373/3.0=89...(17) H ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.0-5.7 6372/3.0=90, 6373/3.0=89...(17) H ARG 63 + HD3 ARG 63 OK 79 79 100 100 4.1-4.8 6853/3.0=98, 6852/3.0=96...(14) H ARG 63 + HD3 ARG 65 OK 38 96 45 88 5.8-7.5 8510/6889=65...(5) H ARG 63 - HD2 ARG 66 far 0 77 0 - 6.6-10.2 H ARG 31 - HD2 ARG 66 far 0 77 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (4.12, 3.19, 43.26 ppm; 4.43 A): 3 out of 13 assignments used, quality = 1.00: HA ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.0-5.0 929/3.0=83, 930/3.0=56...(19) * HA ARG 31 + HD2 ARG 31 OK 95 100 95 100 2.8-5.1 929/3.0=83, 930/3.0=56...(19) HA TYR 60 + HD3 ARG 63 OK 51 51 100 98 2.4-3.9 8493/1.8=65, 8412/3.0=45...(11) HA LEU 62 - HD3 ARG 65 poor 19 71 40 68 4.8-7.5 8465/6889=37...(5) HB THR 30 - HD2 ARG 31 far 5 99 5 - 4.9-9.0 HB THR 30 - HD3 ARG 31 far 5 97 5 - 4.8-9.0 HA TYR 60 - HD2 ARG 66 far 0 50 0 - 6.3-10.7 HA LEU 62 - HD2 ARG 66 far 0 54 0 - 6.7-9.3 HA ASP 73 - HD2 ARG 66 far 0 76 0 - 6.7-10.8 HB THR 30 - HD2 ARG 66 far 0 76 0 - 7.4-9.2 HA LEU 62 - HD3 ARG 63 far 0 55 0 - 7.6-8.3 HA ASP 73 - HD3 ARG 63 far 0 78 0 - 7.9-10.6 HA TYR 60 - HD3 ARG 65 far 0 67 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (1.79, 3.19, 43.26 ppm; 3.76 A increased from 3.34 A): 5 out of 9 assignments used, quality = 1.00: * HB2 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 HB3 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 HB3 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.0-3.9 3.5=100 HB2 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.2-4.0 3.5=100 HB2 ARG 66 + HD2 ARG 66 OK 77 77 100 100 3.5-4.0 3.7=100 QE MET 76 - HD3 ARG 63 far 0 80 0 - 5.9-8.0 HB2 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.0-7.2 HB2 ARG 66 - HD3 ARG 63 far 0 80 0 - 8.8-10.7 QE MET 76 - HD2 ARG 66 far 0 77 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 973 from cnoeabs.peaks (1.79, 3.19, 43.26 ppm; 3.76 A increased from 3.34 A): 5 out of 9 assignments used, quality = 1.00: HB2 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 * HB3 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.1-4.2 3.5=100 HB3 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.0-3.9 3.5=100 HB2 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.2-4.0 3.5=100 HB2 ARG 66 + HD2 ARG 66 OK 77 77 100 100 3.5-4.0 3.7=100 QE MET 76 - HD3 ARG 63 far 0 80 0 - 5.9-8.0 HB2 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.0-7.2 HB2 ARG 66 - HD3 ARG 63 far 0 80 0 - 8.8-10.7 QE MET 76 - HD2 ARG 66 far 0 77 0 - 8.8-12.7 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 8 assignments used, quality = 1.00: * HG2 ARG 31 + HD2 ARG 31 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 31 + HD3 ARG 31 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 63 + HD3 ARG 63 OK 73 73 100 100 2.2-3.0 3.0=100 HG3 ARG 63 - HD3 ARG 65 far 0 91 0 - 5.9-7.9 HG3 ARG 63 - HD2 ARG 66 far 0 71 0 - 6.6-10.5 HD3 LYS 80 - HD3 ARG 63 far 0 76 0 - 8.1-12.0 HB2 MET 76 - HD3 ARG 63 far 0 75 0 - 8.2-10.7 HG2 ARG 31 - HD2 ARG 66 far 0 77 0 - 9.4-15.3 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 15 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 2.2-2.5 3.0=100 HG3 ARG 66 + HD2 ARG 66 OK 73 73 100 100 2.4-2.9 3.0=100 HG3 ARG 66 - HD3 ARG 65 far 0 93 0 - 4.9-6.9 HG2 ARG 66 - HD3 ARG 65 far 0 94 0 - 5.4-7.7 HB3 LEU 29 - HD2 ARG 31 far 0 68 0 - 6.1-10.1 HB3 LEU 29 - HD3 ARG 31 far 0 65 0 - 6.2-10.1 HG LEU 62 - HD3 ARG 65 far 0 91 0 - 7.5-10.2 HG LEU 62 - HD2 ARG 66 far 0 71 0 - 7.7-11.0 HG LEU 62 - HD3 ARG 63 far 0 73 0 - 8.2-9.1 HG2 ARG 66 - HD3 ARG 63 far 0 77 0 - 8.4-12.0 HG3 ARG 66 - HD3 ARG 63 far 0 75 0 - 8.6-10.5 HB3 MET 76 - HD3 ARG 63 far 0 76 0 - 8.8-11.5 HB3 MET 76 - HD2 ARG 66 far 0 74 0 - 9.3-13.6 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 6 assignments used, quality = 1.00: * H ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.0-5.7 6372/3.0=90, 6373/3.0=89...(17) H ARG 31 + HD2 ARG 31 OK 99 99 100 100 1.9-5.8 6372/3.0=90, 6373/3.0=89...(17) H ARG 63 + HD3 ARG 63 OK 78 78 100 100 4.1-4.8 6853/3.0=98, 6852/3.0=96...(14) H ARG 63 + HD3 ARG 65 OK 38 96 45 88 5.8-7.5 8510/6889=66...(5) H ARG 63 - HD2 ARG 66 far 0 77 0 - 6.6-10.2 H ARG 31 - HD2 ARG 66 far 0 77 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 980 from cnoeabs.peaks (4.12, 3.18, 43.26 ppm; 4.43 A): 3 out of 13 assignments used, quality = 1.00: * HA ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.0-5.0 929/3.0=83, 930/3.0=56...(19) HA ARG 31 + HD2 ARG 31 OK 94 99 95 100 2.8-5.1 929/3.0=83, 930/3.0=56...(19) HA TYR 60 + HD3 ARG 63 OK 50 51 100 98 2.4-3.9 8493/1.8=65, 8412/3.0=45...(11) HA LEU 62 - HD3 ARG 65 poor 20 72 40 68 4.8-7.5 8465/6889=37...(5) HB THR 30 - HD3 ARG 31 far 5 99 5 - 4.8-9.0 HB THR 30 - HD2 ARG 31 far 5 97 5 - 4.9-9.0 HA TYR 60 - HD2 ARG 66 far 0 50 0 - 6.3-10.7 HA LEU 62 - HD2 ARG 66 far 0 54 0 - 6.7-9.3 HA ASP 73 - HD2 ARG 66 far 0 76 0 - 6.7-10.8 HB THR 30 - HD2 ARG 66 far 0 76 0 - 7.4-9.2 HA LEU 62 - HD3 ARG 63 far 0 55 0 - 7.6-8.3 HA ASP 73 - HD3 ARG 63 far 0 77 0 - 7.9-10.6 HA TYR 60 - HD3 ARG 65 far 0 67 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 981 from cnoeabs.peaks (1.79, 3.18, 43.26 ppm; 3.76 A increased from 3.34 A): 5 out of 9 assignments used, quality = 1.00: HB3 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.0-3.9 3.5=100 * HB2 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.2-4.0 3.5=100 HB2 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HB3 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HB2 ARG 66 + HD2 ARG 66 OK 77 77 100 100 3.5-4.0 3.7=100 QE MET 76 - HD3 ARG 63 far 0 79 0 - 5.9-8.0 HB2 ARG 66 - HD3 ARG 65 far 0 97 0 - 6.0-7.2 HB2 ARG 66 - HD3 ARG 63 far 0 79 0 - 8.8-10.7 QE MET 76 - HD2 ARG 66 far 0 77 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 982 from cnoeabs.peaks (1.79, 3.18, 43.26 ppm; 3.76 A increased from 3.34 A): 5 out of 9 assignments used, quality = 1.00: * HB3 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.0-3.9 3.5=100 HB2 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.2-4.0 3.5=100 HB2 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HB3 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.1-4.2 3.5=100 HB2 ARG 66 + HD2 ARG 66 OK 77 77 100 100 3.5-4.0 3.7=100 QE MET 76 - HD3 ARG 63 far 0 79 0 - 5.9-8.0 HB2 ARG 66 - HD3 ARG 65 far 0 97 0 - 6.0-7.2 HB2 ARG 66 - HD3 ARG 63 far 0 79 0 - 8.8-10.7 QE MET 76 - HD2 ARG 66 far 0 77 0 - 8.8-12.7 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 8 assignments used, quality = 1.00: * HG2 ARG 31 + HD3 ARG 31 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 31 + HD2 ARG 31 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 63 + HD3 ARG 63 OK 72 72 100 100 2.2-3.0 3.0=100 HG3 ARG 63 - HD3 ARG 65 far 0 91 0 - 5.9-7.9 HG3 ARG 63 - HD2 ARG 66 far 0 71 0 - 6.6-10.5 HD3 LYS 80 - HD3 ARG 63 far 0 75 0 - 8.1-12.0 HB2 MET 76 - HD3 ARG 63 far 0 75 0 - 8.2-10.7 HG2 ARG 31 - HD2 ARG 66 far 0 77 0 - 9.4-15.3 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 15 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 2.2-2.5 3.0=100 HG3 ARG 66 + HD2 ARG 66 OK 73 73 100 100 2.4-2.9 3.0=100 HG3 ARG 66 - HD3 ARG 65 far 0 93 0 - 4.9-6.9 HG2 ARG 66 - HD3 ARG 65 far 0 95 0 - 5.4-7.7 HB3 LEU 29 - HD2 ARG 31 far 0 65 0 - 6.1-10.1 HB3 LEU 29 - HD3 ARG 31 far 0 68 0 - 6.2-10.1 HG LEU 62 - HD3 ARG 65 far 0 91 0 - 7.5-10.2 HG LEU 62 - HD2 ARG 66 far 0 71 0 - 7.7-11.0 HG LEU 62 - HD3 ARG 63 far 0 72 0 - 8.2-9.1 HG2 ARG 66 - HD3 ARG 63 far 0 76 0 - 8.4-12.0 HG3 ARG 66 - HD3 ARG 63 far 0 75 0 - 8.6-10.5 HB3 MET 76 - HD3 ARG 63 far 0 75 0 - 8.8-11.5 HB3 MET 76 - HD2 ARG 66 far 0 74 0 - 9.3-13.6 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 2.6-3.0 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 - 9.7-9.9 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 1 assignment used, quality = 1.00: * H ILE 33 + HA2 GLY 32 OK 100 100 100 100 3.0-3.4 3.5=100 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 2.4-2.9 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 - 4.5-4.5 HA THR 30 - HA3 GLY 32 far 0 97 0 - 6.5-7.1 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 3.2-3.5 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 2.7-2.9 3.0=100 QE PHE 74 - HA ILE 33 far 0 78 0 - 6.9-7.6 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 2.8-2.9 3.0=100 HB2 GLN 71 + HA ILE 33 OK 69 81 90 95 3.3-4.0 1.8/7721=48, 3.0/8673=30...(13) HB3 ARG 36 - HA ILE 33 far 0 76 0 - 8.5-8.9 HB3 GLU 72 - HA ILE 33 far 0 71 0 - 9.0-9.7 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 2.9-3.0 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 2.3-2.6 1021=97, 1.8/1001=73...(21) QG1 VAL 53 - HA ILE 33 far 0 83 0 - 9.4-9.9 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 2.3-2.5 1029=100, 1.8/1000=77...(19) Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (0.91, 4.03, 61.08 ppm; 3.82 A increased from 3.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 33 + HA ILE 33 OK 100 100 100 100 3.7-3.7 1037=93, 2.1/1000=68...(19) QD1 LEU 41 - HA ILE 33 far 0 97 0 - 8.2-8.6 Violated in 0 structures by 0.00 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 2.2-2.2 6402=100, 6404/3.2=32...(9) 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 2.1-2.2 6394=100, 6395/2.1=56...(15) QE PHE 74 - HB ILE 33 far 0 78 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 1005 from cnoeabs.peaks (4.03, 1.90, 37.79 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 33 + HB ILE 33 OK 100 100 100 100 2.8-2.9 3.0=100 HA THR 30 - HB ILE 33 far 0 100 0 - 5.1-5.7 HA2 GLY 32 - HB ILE 33 far 0 97 0 - 5.1-5.3 HB3 SER 24 - HB ILE 33 far 0 60 0 - 8.0-8.8 HA PHE 74 - HB ILE 33 far 0 100 0 - 8.6-9.2 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 3.0-3.0 3.0=100 QG1 VAL 53 - HB ILE 33 far 0 83 0 - 9.3-9.7 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 1 assignment used, quality = 1.00: * HG13 ILE 33 + HB ILE 33 OK 100 100 100 100 2.4-2.5 3.0=100 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 2.3-2.4 3.2=100 QD1 LEU 41 - HB ILE 33 far 0 97 0 - 9.6-10.1 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 4.3-4.4 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 2 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...(15) QE PHE 74 + QG2 ILE 33 OK 25 78 35 91 3.7-4.7 2.2/7708=43, 8758/3.3=27...(12) Violated in 0 structures by 0.00 A. Peak 1013 from cnoeabs.peaks (4.03, 0.67, 17.08 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 33 + QG2 ILE 33 OK 100 100 100 100 2.9-3.0 3.2=100 HA2 GLY 32 - QG2 ILE 33 far 0 97 0 - 5.2-5.5 HB3 SER 24 - QG2 ILE 33 far 0 60 0 - 5.7-6.2 HA THR 30 - QG2 ILE 33 far 0 100 0 - 6.1-6.6 HA PHE 74 - QG2 ILE 33 far 0 100 0 - 6.5-6.9 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 - 5.4-5.8 HB3 ARG 36 - QG2 ILE 33 far 0 76 0 - 6.2-6.6 QE MET 42 - QG2 ILE 33 far 0 99 0 - 8.7-9.1 HB2 ARG 25 - QG2 ILE 33 far 0 87 0 - 9.2-11.2 HB3 GLU 72 - QG2 ILE 33 far 0 71 0 - 9.4-9.9 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 2 assignments used, quality = 1.00: * HG12 ILE 33 + QG2 ILE 33 OK 100 100 100 100 2.3-2.4 3.2=100 QG1 VAL 53 - QG2 ILE 33 far 0 83 0 - 6.5-7.0 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 3.2-3.2 3.2=100 HG LEU 17 - QG2 ILE 33 far 0 92 0 - 7.4-7.8 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 3 assignments used, quality = 1.00: * QD1 ILE 33 + QG2 ILE 33 OK 100 100 100 100 1.9-2.2 3.3=100 QD1 LEU 41 - QG2 ILE 33 far 0 97 0 - 6.9-7.4 QG1 VAL 78 - QG2 ILE 33 far 0 100 0 - 8.7-9.4 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 2.6-2.8 6404=100, 6402/3.2=78...(8) Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (7.26, 1.11, 28.83 ppm; 4.62 A increased from 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 33 + HG12 ILE 33 OK 100 100 100 100 4.2-4.5 4.6=100 QE PHE 74 + HG12 ILE 33 OK 27 78 35 98 4.9-5.7 ~7706=62, 8758/2.1=54...(8) QE PHE 74 - HG3 ARG 16 far 0 56 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1021 from cnoeabs.peaks (4.03, 1.11, 28.83 ppm; 3.93 A): 1 out of 9 assignments used, quality = 1.00: * HA ILE 33 + HG12 ILE 33 OK 100 100 100 100 2.3-2.6 1000=100, 1001/1.8=74...(21) HD3 PRO 11 - HG3 ARG 16 far 0 80 0 - 5.9-8.1 HA PHE 74 - HG12 ILE 33 far 0 100 0 - 6.1-6.8 HA2 GLY 32 - HG12 ILE 33 far 0 97 0 - 6.7-7.1 HA THR 30 - HG12 ILE 33 far 0 100 0 - 7.2-7.4 HB3 SER 24 - HG12 ILE 33 far 0 60 0 - 8.1-9.3 HA ALA 48 - HG13 ILE 19 far 0 95 0 - 8.2-9.4 HD3 PRO 11 - HG13 ILE 19 far 0 97 0 - 8.4-10.0 HA3 GLY 44 - HG3 ARG 16 far 0 54 0 - 9.5-10.9 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 11 assignments used, quality = 1.00: * HB ILE 33 + HG12 ILE 33 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 71 + HG12 ILE 33 OK 44 81 55 99 4.0-4.3 3.0/8681=38, ~7729=33...(19) QE MET 42 - HG3 ARG 16 far 4 77 5 - 4.0-6.7 HB3 PRO 11 - HG3 ARG 16 far 0 74 0 - 4.5-4.8 HB3 PRO 11 - HG13 ILE 19 far 0 92 0 - 6.0-6.9 QE MET 42 - HG13 ILE 19 far 0 95 0 - 7.2-7.7 HB3 GLU 72 - HG12 ILE 33 far 0 71 0 - 8.4-8.9 QE MET 82 - HG3 ARG 16 far 0 58 0 - 8.7-10.2 HB3 ARG 36 - HG3 ARG 16 far 0 54 0 - 8.8-10.2 HB3 ARG 36 - HG12 ILE 33 far 0 76 0 - 8.8-9.5 HB2 PRO 43 - HG3 ARG 16 far 0 77 0 - 9.2-11.3 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 1 assignment used, quality = 1.00: * QG2 ILE 33 + HG12 ILE 33 OK 100 100 100 100 2.3-2.4 3.2=100 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 5 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 - HG3 ARG 16 far 0 80 0 - 4.5-5.9 QB ALA 15 - HG13 ILE 19 far 0 97 0 - 5.2-6.1 HG LEU 17 - HG3 ARG 16 far 0 68 0 - 6.1-7.3 HG LEU 17 - HG13 ILE 19 far 0 87 0 - 8.0-9.0 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 7 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 3 61 5 - 3.5-5.1 QG1 VAL 78 - HG3 ARG 16 far 0 80 0 - 6.9-8.4 QD1 LEU 41 - HG12 ILE 33 far 0 97 0 - 7.2-7.7 QD1 LEU 41 - HG3 ARG 16 far 0 74 0 - 8.6-10.1 QG1 VAL 78 - HG12 ILE 33 far 0 100 0 - 9.9-10.4 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 2.7-3.1 6405=100, 6406/1.8=90...(11) Violated in 0 structures by 0.00 A. Peak 1028 from cnoeabs.peaks (7.26, 1.51, 28.83 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 33 + HG13 ILE 33 OK 100 100 100 100 3.3-3.7 6397=100, 6394/3.0=80...(12) QE PHE 74 - HG13 ILE 33 far 0 78 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 1029 from cnoeabs.peaks (4.03, 1.51, 28.83 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 33 + HG13 ILE 33 OK 100 100 100 100 2.3-2.5 1001=100, 1000/1.8=77...(19) HA THR 30 - HG13 ILE 33 far 0 100 0 - 5.5-5.8 HA2 GLY 32 - HG13 ILE 33 far 0 97 0 - 5.9-6.7 HA PHE 74 - HG13 ILE 33 far 0 100 0 - 7.0-7.9 HB3 SER 24 - HG13 ILE 33 far 0 60 0 - 9.0-9.7 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 3 assignments used, quality = 1.00: * HB ILE 33 + HG13 ILE 33 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLN 71 + HG13 ILE 33 OK 80 81 100 100 3.9-4.2 ~7729=35, 3.0/7726=35...(19) HB3 GLU 72 - HG13 ILE 33 far 0 71 0 - 8.0-9.1 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 3.2-3.2 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 - 8.6-9.4 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 - 8.4-9.1 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 3.8-4.2 6406=100, 6405/1.8=79...(9) Violated in 0 structures by 0.00 A. Peak 1036 from cnoeabs.peaks (7.26, 0.91, 13.91 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 33 + QD1 ILE 33 OK 100 100 100 100 4.0-4.2 6394/3.2=71, 6398=69...(13) QE PHE 74 + QD1 ILE 33 OK 73 78 100 93 2.5-3.1 2.2/7706=70, 8758=35...(10) HD22 ASN 28 - QD1 ILE 33 far 0 100 0 - 8.1-9.2 QE PHE 74 - QD1 ILE 19 far 0 34 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 1037 from cnoeabs.peaks (4.03, 0.91, 13.91 ppm; 3.91 A increased from 3.68 A): 1 out of 10 assignments used, quality = 1.00: * HA ILE 33 + QD1 ILE 33 OK 100 100 100 100 3.7-3.7 1002=100, 1000/2.1=71...(19) HA PHE 74 - QD1 ILE 33 far 0 100 0 - 4.7-5.3 HA THR 30 - QD1 ILE 33 far 0 100 0 - 4.7-5.1 HD3 PRO 11 - QD1 ILE 19 far 0 52 0 - 5.5-6.5 HB3 SER 24 - QD1 ILE 33 far 0 60 0 - 5.5-6.2 HA2 GLY 32 - QD1 ILE 33 far 0 97 0 - 6.5-6.9 HA ALA 48 - QD1 ILE 19 far 0 50 0 - 6.6-7.0 HA ALA 61 - QD1 ILE 33 far 0 83 0 - 8.1-8.6 HB3 SER 24 - QD1 ILE 19 far 0 25 0 - 9.0-9.8 HA3 GLY 44 - QD1 ILE 19 far 0 33 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1038 from cnoeabs.peaks (1.90, 0.91, 13.91 ppm; 3.37 A): 1 out of 11 assignments used, quality = 1.00: * HB ILE 33 + QD1 ILE 33 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 PRO 11 - QD1 ILE 19 poor 15 47 85 38 3.4-4.1 8565/7277=22...(5) QE MET 42 - QD1 ILE 19 far 0 50 0 - 4.8-5.2 HB2 GLN 71 - QD1 ILE 33 far 0 81 0 - 4.9-5.1 HB3 GLU 72 - QD1 ILE 33 far 0 71 0 - 7.3-8.0 QE MET 82 - QD1 ILE 19 far 0 36 0 - 8.1-8.9 QE MET 42 - QD1 ILE 33 far 0 99 0 - 8.5-9.0 HB3 ARG 36 - QD1 ILE 33 far 0 76 0 - 8.7-9.2 HB2 GLU 56 - QD1 ILE 33 far 0 85 0 - 8.7-9.1 HB VAL 67 - QD1 ILE 33 far 0 100 0 - 9.2-9.8 HB2 ARG 25 - QD1 ILE 33 far 0 87 0 - 9.7-11.2 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 1 assignment used, quality = 1.00: * QG2 ILE 33 + QD1 ILE 33 OK 100 100 100 100 1.9-2.2 3.3=100 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 2 40 5 - 3.5-5.1 QG1 VAL 53 - QD1 ILE 33 far 0 83 0 - 6.0-6.5 QG1 VAL 53 - QD1 ILE 19 far 0 37 0 - 6.6-6.8 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 22 52 70 60 3.8-4.1 7277=31, 4.9/8719=21...(6) HG LEU 17 - QD1 ILE 19 far 0 43 0 - 6.6-7.2 HG LEU 17 - QD1 ILE 33 far 0 92 0 - 9.0-9.7 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 4.2-4.5 6407=92, 6406/2.1=82...(10) 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 2.6-3.0 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 4.0-4.2 1.7/1049=91, 4.5=87...(6) Violated in 0 structures by 0.00 A. Peak 1049 from cnoeabs.peaks (7.00, 4.82, 50.55 ppm; 3.72 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.92: * HD22 ASN 34 + HA ASN 34 OK 92 100 100 92 3.5-3.8 1.7/1048=58, 4.5=55...(6) Violated in 2 structures by 0.00 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 2.4-2.5 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 2.6-2.9 6409=100, 6410/1.8=79...(9) 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 2.6-3.0 3.0=100 HA THR 70 - HB2 ASN 34 far 0 71 0 - 8.4-9.4 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 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1055 from cnoeabs.peaks (7.73, 2.98, 38.06 ppm; 4.28 A increased from 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 0 structures by 0.00 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 2.2-3.5 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 2.7-3.0 6410=100, 6409/1.8=82...(8) 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 2.7-3.0 3.0=100 HA THR 70 - HB3 ASN 34 far 0 71 0 - 8.6-9.8 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 3.5-4.0 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 2.2-3.5 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 2.7-2.8 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 3.0-3.0 3.0=100 QD2 LEU 29 - HA LEU 35 far 0 76 0 - 5.7-6.3 QG2 VAL 50 - HA LEU 35 far 0 99 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (1.58, 3.75, 56.62 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + HA LEU 35 OK 100 100 100 100 2.4-2.5 3.0=100 HD2 LYS 37 - HA LEU 35 far 0 99 0 - 5.1-7.7 HD3 LYS 37 - HA LEU 35 far 0 60 0 - 5.3-7.0 HG3 LYS 21 - HA LEU 35 far 0 97 0 - 6.1-8.7 HB3 LEU 29 - HA LEU 35 far 0 96 0 - 7.4-7.9 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 3.1-3.2 2.1/1070=91, 4.3=91...(11) QB ALA 39 + HA LEU 35 OK 62 81 85 91 4.6-4.8 2.9/7809=50...(9) 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 2.1-2.2 1100=99, 6437/3.0=34...(18) Violated in 0 structures by 0.00 A. Peak 1071 from cnoeabs.peaks (0.60, 3.75, 56.62 ppm; 4.00 A increased from 3.76 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 35 + HA LEU 35 OK 100 100 100 100 3.8-3.9 3.8=100 QD1 ILE 38 + HA LEU 35 OK 77 78 100 99 3.7-4.1 2.1/7792=65, 3.2/1074=60...(10) 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 3.5-3.5 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 3.0-3.2 6481=100, 6495/1074=61...(11) 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 4 assignments used, quality = 0.99: * HB ILE 38 + HA LEU 35 OK 99 100 100 99 2.4-2.7 1293=83, 6495/6481=57...(11) HB3 GLU 75 - HA LEU 35 far 0 99 0 - 6.9-9.5 HB2 LEU 41 - HA LEU 35 far 0 100 0 - 7.8-8.2 QE MET 27 - HA LEU 35 far 0 97 0 - 8.3-8.7 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 2.5-2.6 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 4 assignments used, quality = 1.00: * HA LEU 35 + HB2 LEU 35 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 36 + HB2 LEU 35 OK 96 99 100 97 4.1-4.3 7816/7320=59...(9) HA GLU 75 - HB2 LEU 35 far 0 65 0 - 9.5-10.4 HA ILE 19 - HB2 LEU 35 far 0 90 0 - 9.9-10.3 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): 1 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 far 0 97 0 - 3.8-6.3 HB3 LEU 29 - HB2 LEU 35 far 0 96 0 - 7.5-8.2 HD2 LYS 37 - HB2 LEU 35 far 0 99 0 - 7.6-10.0 HD3 LYS 37 - HB2 LEU 35 far 0 60 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 1079 from cnoeabs.peaks (1.42, 1.06, 41.37 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 35 + HB2 LEU 35 OK 100 100 100 100 2.4-2.5 3.0=100 QB ALA 39 - HB2 LEU 35 far 0 81 0 - 4.9-5.2 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 3.2-3.2 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 2.2-2.4 3.1=100 QD1 ILE 38 - HB2 LEU 35 far 0 78 0 - 6.2-6.5 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 2.5-2.7 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 3.6-3.6 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 2.4-2.5 3.0=100 HA ARG 36 + HB3 LEU 35 OK 95 99 100 97 4.4-4.5 3.0/6445=60, 1076/1.8=38...(11) HA GLU 75 - HB3 LEU 35 far 0 65 0 - 8.5-9.4 HA ILE 19 - HB3 LEU 35 far 0 90 0 - 8.9-9.2 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 - 5.7-6.3 QG2 VAL 50 - HB3 LEU 35 far 0 99 0 - 7.2-8.0 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 3.0-3.0 3.0=100 QB ALA 39 + HB3 LEU 35 OK 54 81 75 90 4.1-4.3 7443/8970=47, 7940=22...(14) 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 2.2-2.4 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 2.2-2.5 3.1=100 QD1 ILE 38 - HB3 LEU 35 far 0 78 0 - 5.7-6.0 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 3.6-3.7 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 2.0-2.3 6436=100, 6438/2.1=69...(9) H VAL 69 - HG LEU 35 far 0 100 0 - 9.6-10.4 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 4 assignments used, quality = 1.00: * HA LEU 35 + HG LEU 35 OK 100 100 100 100 3.1-3.2 4.3=100 HA ARG 36 - HG LEU 35 far 0 99 0 - 6.4-6.5 HA3 GLY 32 - HG LEU 35 far 0 65 0 - 8.8-9.3 HA GLU 75 - HG LEU 35 far 0 65 0 - 9.2-10.1 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 2.4-2.5 3.0=100 QD2 LEU 29 + HG LEU 35 OK 63 76 85 98 4.1-5.0 7643/2.1=54, ~8984=53...(7) QG2 VAL 50 - HG LEU 35 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1094 from cnoeabs.peaks (1.58, 1.42, 26.30 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + HG LEU 35 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 LYS 21 - HG LEU 35 far 0 97 0 - 4.6-7.3 HB3 LEU 29 - HG LEU 35 far 0 96 0 - 5.1-5.8 HD2 LYS 37 - HG LEU 35 far 0 99 0 - 7.8-10.4 HD3 LYS 37 - HG LEU 35 far 0 60 0 - 8.0-9.9 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 0 78 0 - 5.7-6.2 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 2.9-3.2 6437=100, 6436/2.1=93...(14) H VAL 69 - QD2 LEU 35 far 0 100 0 - 7.3-7.9 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 2.1-2.2 1070=100, 3.0/6437=34...(18) HA ARG 36 - QD2 LEU 35 far 0 99 0 - 5.8-5.9 HA GLU 75 - QD2 LEU 35 far 0 65 0 - 6.5-7.2 HA ALA 57 - QD2 LEU 35 far 0 100 0 - 7.4-7.8 HA ILE 19 - QD2 LEU 35 far 0 90 0 - 8.2-8.6 HA3 GLY 32 - QD2 LEU 35 far 0 65 0 - 8.3-8.6 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 3.2-3.2 3.1=100 QD2 LEU 29 + QD2 LEU 35 OK 73 76 100 96 2.6-3.2 7643=41, ~8984=36...(13) QG2 VAL 50 - QD2 LEU 35 far 0 99 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (1.58, 0.07, 20.80 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + QD2 LEU 35 OK 100 100 100 100 2.2-2.4 3.1=100 HG3 LYS 21 + QD2 LEU 35 OK 69 97 75 95 4.1-6.7 ~7785=44, ~7463=43...(11) HB3 LEU 29 - QD2 LEU 35 far 14 96 15 - 4.2-4.6 HD2 LYS 37 - QD2 LEU 35 far 0 99 0 - 5.9-8.3 HD3 LYS 37 - QD2 LEU 35 far 0 60 0 - 6.2-7.9 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 far 0 81 0 - 4.8-5.1 QB ALA 61 - QD2 LEU 35 far 0 68 0 - 8.1-8.3 HG3 LYS 26 - QD2 LEU 35 far 0 95 0 - 8.9-11.6 HG2 LYS 26 - QD2 LEU 35 far 0 95 0 - 9.4-12.1 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): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 35 + QD2 LEU 35 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 ILE 38 - QD2 LEU 35 far 0 78 0 - 4.0-4.3 QG1 VAL 67 - QD2 LEU 35 far 0 100 0 - 9.4-10.4 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 4.6-4.7 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 3.6-3.7 4.7=100 H VAL 69 - QD1 LEU 35 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (3.75, 0.60, 25.39 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 35 + QD1 LEU 35 OK 100 100 100 100 3.8-3.9 3.8=100 HA ARG 36 - QD1 LEU 35 far 0 99 0 - 5.6-5.7 HA ILE 19 - QD1 LEU 35 far 0 90 0 - 7.0-7.4 HA GLU 75 - QD1 LEU 35 far 0 65 0 - 8.9-9.6 HA3 GLY 32 - QD1 LEU 35 far 0 65 0 - 9.0-9.6 HA ALA 57 - QD1 LEU 35 far 0 100 0 - 9.5-10.1 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 2.2-2.4 3.1=100 QD2 LEU 29 + QD1 LEU 35 OK 63 76 90 92 3.2-4.0 2.1/8984=61, 7643/2.1=35...(12) QG2 VAL 50 - QD1 LEU 35 far 0 99 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (1.58, 0.60, 25.39 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 35 + QD1 LEU 35 OK 100 100 100 100 2.2-2.5 3.1=100 HG3 LYS 21 + QD1 LEU 35 OK 81 97 85 98 1.9-4.3 1.8/7785=52, 7465=39...(16) HB3 LEU 29 - QD1 LEU 35 far 0 96 0 - 4.6-5.2 HD2 LYS 37 - QD1 LEU 35 far 0 99 0 - 8.0-10.2 HD3 LYS 37 - QD1 LEU 35 far 0 60 0 - 8.2-9.7 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 0 81 0 - 5.2-5.5 HG3 LYS 26 - QD1 LEU 35 far 0 95 0 - 8.9-10.9 HG2 LYS 26 - QD1 LEU 35 far 0 95 0 - 9.1-11.6 QB ALA 61 - QD1 LEU 35 far 0 68 0 - 9.4-9.8 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 1.9-2.0 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 4.4-4.6 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 2.4-2.6 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 - 8.3-8.8 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 2.7-3.0 3.9=76, 3.0/1172=38...(14) HG3 ARG 36 + HA ARG 36 OK 98 100 100 98 2.5-3.7 3.9=76, 3.0/1172=38...(13) 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 2.7-3.0 3.9=76, 3.0/1172=38...(14) * HG3 ARG 36 + HA ARG 36 OK 98 100 100 98 2.5-3.7 3.9=76, 3.0/1172=38...(13) 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 3.8-4.9 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 4.1-4.6 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 = 0.98: * H ALA 39 + HA ARG 36 OK 98 100 100 98 3.8-4.1 2.9/1338=80, 6504=50...(8) H ALA 15 - HA ARG 36 far 0 97 0 - 8.1-8.8 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 3.1-3.4 1338=100, 8967/7816=51...(9) HG LEU 35 - HA ARG 36 far 0 81 0 - 6.4-6.5 HB3 ARG 16 - HA ARG 36 far 0 93 0 - 8.4-9.0 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 2.3-2.7 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 2.4-2.6 3.0=100 HA ALA 57 + HB3 GLU 56 OK 78 81 100 97 3.9-4.1 3.0/6749=60...(10) HA LEU 35 - HB2 ARG 36 far 0 99 0 - 5.7-6.0 HA VAL 81 - HB3 GLU 56 far 0 82 0 - 6.8-7.0 HA GLU 75 - HB3 GLU 56 far 0 70 0 - 8.5-8.7 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 9 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 HB3 LYS 80 - HB3 GLU 56 far 0 70 0 - 4.3-4.6 HB2 MET 59 - HB3 GLU 56 far 0 62 0 - 5.9-6.1 HB VAL 81 - HB3 GLU 56 far 0 86 0 - 6.4-6.7 QE MET 59 - HB3 GLU 56 far 0 83 0 - 6.6-6.8 QE MET 42 - HB3 GLU 56 far 0 76 0 - 7.7-7.9 HB VAL 69 - HB3 GLU 56 far 0 74 0 - 9.5-10.3 HB ILE 33 - HB2 ARG 36 far 0 76 0 - 9.6-10.3 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 2.3-2.9 3.0=100 * HG2 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 80 - HB3 GLU 56 far 4 74 5 - 3.6-7.2 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 2.3-2.9 3.0=100 HG2 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 80 - HB3 GLU 56 far 4 74 5 - 3.6-7.2 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 2.8-3.8 3.6=100 HD2 ARG 63 - HB3 GLU 56 far 0 60 0 - 8.4-10.8 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 2 assignments used, quality = 1.00: * HD3 ARG 36 + HB2 ARG 36 OK 100 100 100 100 2.1-2.9 3.6=100 HD3 ARG 63 - HB3 GLU 56 far 0 66 0 - 8.7-10.1 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 3.6-4.1 6463=100, 6464/1.8=97...(10) QD TYR 60 + HB3 GLU 56 OK 68 70 100 97 4.4-4.5 8300/3.0=47, ~8304=37...(11) H ALA 61 - HB3 GLU 56 far 0 72 0 - 7.2-7.4 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 2.4-2.8 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 4.5-4.7 3.0/6748=64, ~6749=41...(10) HA LEU 35 - HB3 ARG 36 far 0 99 0 - 5.6-5.9 HA VAL 81 - HB2 GLU 56 far 0 84 0 - 6.3-6.8 HA GLU 75 - HB2 GLU 56 far 0 72 0 - 8.4-8.6 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 2 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 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: HG3 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.4-2.9 3.0=100 HD2 LYS 80 - HB2 GLU 56 far 0 76 0 - 4.5-7.8 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: * HG3 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.4-2.9 3.0=100 HD2 LYS 80 - HB2 GLU 56 far 0 76 0 - 4.5-7.8 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 2.2-3.8 3.6=100 HD2 ARG 63 - HB2 GLU 56 far 0 61 0 - 9.9-12.4 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 1 assignment used, quality = 1.00: * HD3 ARG 36 + HB3 ARG 36 OK 100 100 100 100 2.2-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (7.19, 1.92, 28.29 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 37 + HB3 ARG 36 OK 100 100 100 100 2.4-2.8 6464=100, 6463/1.8=83...(14) QD TYR 60 - HB2 GLU 56 far 0 72 0 - 5.5-5.7 H ALA 61 - HB2 GLU 56 far 0 74 0 - 8.2-8.3 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 + HG3 ARG 36 OK 100 100 100 100 4.2-4.4 4.9=100 * H ARG 36 + HG2 ARG 36 OK 100 100 100 100 4.4-4.5 4.9=100 H VAL 67 - HG2 ARG 65 far 0 86 0 - 7.1-7.7 H VAL 67 - HG3 ARG 65 far 0 88 0 - 7.5-8.1 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 2.5-3.7 3.9=100 * HA ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.7-3.0 3.9=100 HA LEU 35 - HG2 ARG 36 far 0 99 0 - 7.0-7.2 HA LEU 35 - HG3 ARG 36 far 0 99 0 - 7.2-7.4 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 2.3-2.9 3.0=100 * HB2 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 64 - HG2 ARG 65 far 0 55 0 - 5.1-5.9 HG2 ARG 63 - HG2 ARG 65 far 0 78 0 - 6.0-7.6 HB3 GLU 64 - HG3 ARG 65 far 0 57 0 - 6.7-7.3 HG2 ARG 63 - HG3 ARG 65 far 0 80 0 - 7.7-9.3 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 8 assignments used, quality = 1.00: HB3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 ARG 65 + HG3 ARG 65 OK 55 55 100 100 2.3-2.7 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 53 53 100 100 2.5-3.0 2.9=100 QE MET 59 - HG2 ARG 65 far 0 81 0 - 9.2-9.7 HB VAL 67 - HG2 ARG 65 far 0 55 0 - 9.7-10.4 QE MET 42 - HG2 ARG 36 far 0 90 0 - 9.9-10.5 HB VAL 67 - HG3 ARG 65 far 0 57 0 - 9.9-10.7 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 - 8.0-9.0 HD2 ARG 63 - HG3 ARG 65 far 0 59 0 - 9.6-10.7 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 9 assignments used, quality = 1.00: HD3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 75 75 100 100 2.4-2.9 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 61 61 100 100 2.8-3.0 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 60 60 100 100 2.3-2.9 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 62 0 - 6.9-8.7 HD2 ARG 66 - HG3 ARG 65 far 0 64 0 - 7.5-9.3 HD3 ARG 63 - HG2 ARG 65 far 0 64 0 - 8.4-9.1 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 3 assignments used, quality = 1.00: H LYS 37 + HG3 ARG 36 OK 100 100 100 100 3.7-5.1 6465/1.8=100...(9) * H LYS 37 + HG2 ARG 36 OK 100 100 100 100 4.0-4.1 6466=100, 6464/3.0=99...(10) H ALA 61 - HG2 ARG 65 far 0 70 0 - 8.9-9.1 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 + HG3 ARG 36 OK 100 100 100 100 4.2-4.4 4.9=100 H ARG 36 + HG2 ARG 36 OK 100 100 100 100 4.4-4.5 4.9=100 H VAL 67 - HG2 ARG 65 far 0 86 0 - 7.1-7.7 H VAL 67 - HG3 ARG 65 far 0 88 0 - 7.5-8.1 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 2.5-3.7 3.9=100 HA ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.7-3.0 3.9=100 HA LEU 35 - HG2 ARG 36 far 0 99 0 - 7.0-7.2 HA LEU 35 - HG3 ARG 36 far 0 99 0 - 7.2-7.4 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 2.3-2.9 3.0=100 HB2 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 64 - HG2 ARG 65 far 0 55 0 - 5.1-5.9 HG2 ARG 63 - HG2 ARG 65 far 0 78 0 - 6.0-7.6 HB3 GLU 64 - HG3 ARG 65 far 0 57 0 - 6.7-7.3 HG2 ARG 63 - HG3 ARG 65 far 0 80 0 - 7.7-9.3 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 8 assignments used, quality = 1.00: * HB3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 ARG 65 + HG3 ARG 65 OK 55 55 100 100 2.3-2.7 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 53 53 100 100 2.5-3.0 2.9=100 QE MET 59 - HG2 ARG 65 far 0 81 0 - 9.2-9.7 HB VAL 67 - HG2 ARG 65 far 0 55 0 - 9.7-10.4 QE MET 42 - HG2 ARG 36 far 0 90 0 - 9.9-10.5 HB VAL 67 - HG3 ARG 65 far 0 57 0 - 9.9-10.7 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 - 8.0-9.0 HD2 ARG 63 - HG3 ARG 65 far 0 59 0 - 9.6-10.7 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 9 assignments used, quality = 1.00: * HD3 ARG 36 + HG3 ARG 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 75 75 100 100 2.4-2.9 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 61 61 100 100 2.8-3.0 3.0=100 HD3 ARG 65 + HG2 ARG 65 OK 60 60 100 100 2.3-2.9 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 62 0 - 6.9-8.7 HD2 ARG 66 - HG3 ARG 65 far 0 64 0 - 7.5-9.3 HD3 ARG 63 - HG2 ARG 65 far 0 64 0 - 8.4-9.1 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 3 assignments used, quality = 1.00: * H LYS 37 + HG3 ARG 36 OK 100 100 100 100 3.7-5.1 6465/1.8=100...(9) H LYS 37 + HG2 ARG 36 OK 100 100 100 100 4.0-4.1 6466=100, 6464/3.0=99...(10) H ALA 61 - HG2 ARG 65 far 0 70 0 - 8.9-9.1 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 4.8-5.9 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 3.8-4.9 1121=95, 1172/1.8=87...(9) HA LEU 35 - HD2 ARG 36 far 0 99 0 - 8.0-9.1 Violated in 0 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 2.8-3.8 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 1 assignment used, quality = 1.00: * HB3 ARG 36 + HD2 ARG 36 OK 100 100 100 100 2.2-3.8 3.6=100 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; 6.32 A increased from 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=99, 6466/3.0=98...(8) Violated in 0 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 4.6-5.1 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 4.1-4.6 1122=90, 1163/1.8=70...(10) HA LEU 35 - HD3 ARG 36 far 0 99 0 - 7.9-8.5 Violated in 1 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 2.1-2.9 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 1 assignment used, quality = 1.00: * HB3 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.2-3.2 3.6=100 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 2.3-3.0 3.0=100 * HG2 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.6-3.0 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 2.3-3.0 3.0=100 HG2 ARG 36 + HD3 ARG 36 OK 100 100 100 100 2.6-3.0 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, 6466/3.0=95...(9) Violated in 0 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 - 7.5-8.2 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 2.3-2.6 3.0=100 HB3 LYS 37 + HA LYS 37 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 22 - HA LEU 17 far 0 81 0 - 8.0-8.6 HB3 LYS 37 - HA LEU 17 far 0 83 0 - 9.4-10.0 QB ALA 77 - HA LEU 17 far 0 84 0 - 9.7-10.1 HB2 LYS 37 - HA LEU 17 far 0 84 0 - 9.9-10.7 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 3.0-3.0 3.0=100 HB2 LYS 37 + HA LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 HG12 ILE 22 - HA LEU 17 far 0 83 0 - 8.0-8.6 HB3 LYS 37 - HA LEU 17 far 0 84 0 - 9.4-10.0 QB ALA 77 - HA LEU 17 far 0 83 0 - 9.7-10.1 HB2 LYS 37 - HA LEU 17 far 0 83 0 - 9.9-10.7 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 4 assignments used, quality = 1.00: * HG2 LYS 37 + HA LYS 37 OK 100 100 100 100 2.5-3.7 4.0=100 HG2 LYS 21 - HA LEU 17 far 2 46 5 - 4.8-6.9 QG2 VAL 78 - HA LYS 37 far 0 100 0 - 6.7-7.1 QG2 VAL 78 - HA LEU 17 far 0 83 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 1185 from cnoeabs.peaks (1.36, 3.94, 57.97 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 37 + HA LYS 37 OK 100 100 100 100 2.3-3.7 4.0=79, 6473/3.0=41...(23) HB3 LEU 20 - HA LEU 17 far 0 78 0 - 4.4-4.8 Violated in 1 structures by 0.00 A. Peak 1186 from cnoeabs.peaks (1.59, 3.94, 57.97 ppm; 3.98 A increased from 3.53 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 37 + HA LYS 37 OK 100 100 100 100 3.8-4.5 1241/3.0=86, 6474/3.0=67...(24) HD3 LYS 37 + HA LYS 37 OK 76 76 100 100 3.4-4.1 3.0/1185=64, 4.8=55...(27) HB3 LEU 35 + HA LEU 17 OK 62 82 85 90 4.2-4.8 8970/7446=48...(9) HG3 LYS 21 - HA LEU 17 far 0 83 0 - 4.7-5.9 HB3 LEU 35 - HA LYS 37 far 0 99 0 - 7.5-7.6 HD2 LYS 37 - HA LEU 17 far 0 84 0 - 9.7-12.1 HD3 LYS 37 - HA LEU 17 far 0 57 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1187 from cnoeabs.peaks (1.61, 3.94, 57.97 ppm; 3.98 A increased from 3.53 A): 5 out of 12 assignments used, quality = 1.00: * HD3 LYS 37 + HA LYS 37 OK 100 100 100 100 3.4-4.1 3.0/1185=64, 4.8=55...(29) HG LEU 20 + HA LEU 17 OK 78 78 100 100 4.1-4.5 2.1/7446=78...(16) HD2 LYS 37 + HA LYS 37 OK 76 76 100 100 3.8-4.5 6475/3.0=67, 1241/3.0=66...(24) HD2 LYS 21 + HA LEU 17 OK 27 70 60 65 4.1-5.2 7468/289=21, 7467/3.9=18...(9) HB3 LEU 35 + HA LEU 17 OK 27 44 85 72 4.2-4.8 7940/7929=22...(9) HD3 LYS 21 - HA LEU 17 far 10 70 15 - 3.9-5.8 HG3 LYS 21 - HA LEU 17 far 0 65 0 - 4.7-5.9 HG12 ILE 38 - HA LYS 37 far 0 99 0 - 6.8-7.1 HB3 LEU 35 - HA LYS 37 far 0 60 0 - 7.5-7.6 HG12 ILE 38 - HA LEU 17 far 0 80 0 - 7.9-8.5 HD2 LYS 37 - HA LEU 17 far 0 57 0 - 9.7-12.1 HD3 LYS 37 - HA LEU 17 far 0 84 0 - 9.8-10.7 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 3.5-3.5 3.6=100 H ILE 38 - HA LEU 17 far 0 84 0 - 7.0-7.7 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 3.3-3.6 6520=100, 4.0/1358=56...(14) H GLU 40 - HA LEU 17 far 0 84 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 1192 from cnoeabs.peaks (2.20, 3.94, 57.97 ppm; 4.17 A increased from 3.34 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLU 40 + HA LYS 37 OK 100 100 100 100 2.3-4.5 1350=93, 1.8/1358=81...(7) HG2 GLU 40 + HA LYS 37 OK 100 100 100 100 2.8-4.5 7950=74, 1.8/7949=68...(6) HB2 ARG 16 - HA LEU 17 far 0 63 0 - 5.0-5.6 HB VAL 50 - HA LEU 17 far 0 66 0 - 7.0-7.4 HG2 GLN 71 - HA LYS 37 far 0 60 0 - 7.2-9.4 HG2 GLU 40 - HA LEU 17 far 0 84 0 - 8.3-9.4 HB2 GLU 40 - HA LEU 17 far 0 84 0 - 8.4-9.7 HB VAL 78 - HA LYS 37 far 0 71 0 - 8.6-9.2 HG2 GLU 49 - HA LEU 17 far 0 82 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1193 from cnoeabs.peaks (2.04, 3.94, 57.97 ppm; 4.11 A increased from 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 40 + HA LYS 37 OK 100 100 100 100 2.5-4.0 1358=100, 1.8/1350=72...(8) HG LEU 41 - HA LYS 37 poor 18 100 25 73 4.6-5.5 8988/4.9=38...(5) HB3 GLU 40 - HA LEU 17 far 0 84 0 - 8.3-9.8 HG LEU 41 - HA LEU 17 far 0 83 0 - 9.1-11.0 Violated in 0 structures by 0.00 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 2.3-2.7 4.0=56, 6474/1241=56...(19) * H LYS 37 + HB2 LYS 37 OK 98 100 100 98 2.5-2.9 4.0=56, 6471/1.8=44...(16) 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 2.3-2.6 3.0=100 HA LYS 37 + HB3 LYS 37 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 72 - HB3 LYS 37 far 0 100 0 - 7.8-9.0 HA GLU 72 - HB2 LYS 37 far 0 100 0 - 9.3-10.3 HA LEU 17 - HB3 LYS 37 far 0 95 0 - 9.4-10.0 HA LEU 17 - HB2 LYS 37 far 0 96 0 - 9.9-10.7 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 6 assignments used, quality = 1.00: * HG2 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 HG2 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.5-3.0 3.0=100 QG2 VAL 78 - HB3 LYS 37 far 0 100 0 - 6.6-7.1 QG2 VAL 78 - HB2 LYS 37 far 0 100 0 - 7.8-8.1 QG2 THR 30 - HB3 LYS 37 far 0 100 0 - 8.2-8.9 QG2 THR 30 - HB2 LYS 37 far 0 100 0 - 8.9-10.1 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 2.3-2.6 3.0=100 HG3 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 20 - HB3 LYS 37 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (1.59, 1.67, 32.01 ppm; 3.26 A increased from 2.75 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.1-3.5 1241=100, 6474/4.0=34...(21) HD3 LYS 37 + HB3 LYS 37 OK 75 75 100 100 2.2-3.4 1.8/1241=91, 3.5=78...(22) * HD2 LYS 37 + HB2 LYS 37 OK 75 100 75 100 3.4-4.2 1241/1.8=91, 3.5=78...(22) HD3 LYS 37 - HB2 LYS 37 poor 19 76 25 - 3.5-4.1 HB3 LEU 35 - HB3 LYS 37 far 0 99 0 - 6.9-7.2 HB3 LEU 35 - HB2 LYS 37 far 0 99 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 1201 from cnoeabs.peaks (1.61, 1.67, 32.01 ppm; 3.26 A increased from 2.75 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.2-3.4 1.8/1241=91, 3.5=78...(22) HD2 LYS 37 + HB3 LYS 37 OK 75 75 100 99 2.1-3.5 3.5=78, 6475/4.0=34...(21) HD2 LYS 37 + HB2 LYS 37 OK 57 76 75 100 3.4-4.2 3.5=78, 1241/1.8=69...(22) * HD3 LYS 37 + HB2 LYS 37 OK 25 100 25 100 3.5-4.1 3.5=78, ~1241=54...(24) HG12 ILE 38 - HB3 LYS 37 far 0 98 0 - 5.0-5.5 HG12 ILE 38 - HB2 LYS 37 far 0 99 0 - 6.6-7.1 HB3 LEU 35 - HB3 LYS 37 far 0 60 0 - 6.9-7.2 HB3 LEU 35 - HB2 LYS 37 far 0 60 0 - 7.6-8.4 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 3.8-4.1 6487/1.8=94, 4.1=88...(12) H ILE 38 + HB3 LYS 37 OK 100 100 100 100 2.6-2.9 6486=100, 6478/4.0=54...(12) 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 2.3-2.7 4.0=56, 6474/1241=56...(19) H LYS 37 + HB2 LYS 37 OK 98 100 100 98 2.5-2.9 4.0=56, 6471/1.8=44...(16) 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 8 assignments used, quality = 1.00: * HA LYS 37 + HB3 LYS 37 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 HA GLU 49 - HB2 LYS 51 far 0 47 0 - 5.0-5.6 HA GLU 72 - HB3 LYS 37 far 0 100 0 - 7.8-9.0 HA CYS 54 - HB2 LYS 51 far 0 45 0 - 8.2-8.5 HA GLU 72 - HB2 LYS 37 far 0 100 0 - 9.3-10.3 HA LEU 17 - HB3 LYS 37 far 0 96 0 - 9.4-10.0 HA LEU 17 - HB2 LYS 37 far 0 95 0 - 9.9-10.7 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 9 assignments used, quality = 1.00: * HG2 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 HD3 LYS 51 + HB2 LYS 51 OK 34 36 100 93 2.4-3.6 3.9=69, 1.8/1723=19...(24) HD2 LYS 51 + HB2 LYS 51 OK 31 35 95 94 2.0-4.2 3.9=69, 1.8/1723=19...(23) QG2 VAL 78 - HB3 LYS 37 far 0 100 0 - 6.6-7.1 QG2 VAL 78 - HB2 LYS 37 far 0 100 0 - 7.8-8.1 QG2 THR 30 - HB3 LYS 37 far 0 100 0 - 8.2-8.9 QG2 THR 30 - HB2 LYS 37 far 0 100 0 - 8.9-10.1 QG2 VAL 78 - HB2 LYS 51 far 0 59 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1210 from cnoeabs.peaks (1.36, 1.66, 32.01 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 37 + HB2 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 QB ALA 48 - HB2 LYS 51 far 0 44 0 - 4.5-5.1 HB3 LEU 20 - HB3 LYS 37 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (1.59, 1.66, 32.01 ppm; 3.26 A increased from 2.75 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.1-3.5 1241=100, 6474/4.0=34...(21) HD3 LYS 37 + HB3 LYS 37 OK 76 76 100 100 2.2-3.4 1.8/1241=91, 3.5=78...(22) HD2 LYS 37 + HB2 LYS 37 OK 75 100 75 100 3.4-4.2 1241/1.8=91, 3.5=78...(22) HD3 LYS 37 - HB2 LYS 37 poor 19 75 25 - 3.5-4.1 HB3 LEU 35 - HB3 LYS 37 far 0 99 0 - 6.9-7.2 HB3 LEU 35 - HB2 LYS 37 far 0 99 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 1212 from cnoeabs.peaks (1.61, 1.66, 32.01 ppm; 3.26 A increased from 2.75 A): 4 out of 9 assignments used, quality = 1.00: * HD3 LYS 37 + HB3 LYS 37 OK 100 100 100 100 2.2-3.4 1.8/1241=91, 3.5=78...(22) HD2 LYS 37 + HB3 LYS 37 OK 75 76 100 99 2.1-3.5 3.5=78, 6475/4.0=34...(21) HD2 LYS 37 + HB2 LYS 37 OK 56 75 75 100 3.4-4.2 3.5=78, 1241/1.8=69...(22) HD3 LYS 37 + HB2 LYS 37 OK 25 100 25 100 3.5-4.1 3.5=78, ~1241=54...(24) HG12 ILE 38 - HB3 LYS 37 far 0 99 0 - 5.0-5.5 HG12 ILE 38 - HB2 LYS 37 far 0 98 0 - 6.6-7.1 HB3 LEU 35 - HB3 LYS 37 far 0 60 0 - 6.9-7.2 HB3 LEU 35 - HB2 LYS 37 far 0 60 0 - 7.6-8.4 HG LEU 20 - HB2 LYS 51 far 0 54 0 - 8.1-8.5 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 2.6-2.9 6487=100, 6478/4.0=54...(12) H ILE 38 + HB2 LYS 37 OK 100 100 100 100 3.8-4.1 6487/1.8=94, 4.1=88...(12) 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 4.5-4.7 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 2 assignments used, quality = 1.00: * HA LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.5-3.7 4.0=100 HA GLU 72 - HG2 LYS 37 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 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 2.3-2.6 3.0=100 HB3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 77 - HG2 LYS 37 far 0 100 0 - 10.0-11.0 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 2.5-3.0 3.0=100 HB2 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 QB ALA 77 - HG2 LYS 37 far 0 100 0 - 10.0-11.0 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 1 assignment used, quality = 1.00: * HG3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 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 2.2-2.9 3.0=100 HB3 LEU 35 - HG2 LYS 37 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (1.61, 1.28, 24.78 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 2.2-2.9 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 far 0 99 0 - 6.9-7.5 HB3 LEU 35 - HG2 LYS 37 far 0 60 0 - 9.0-9.6 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 2.1-4.1 3.9=100 HG3 MET 42 - HG2 LYS 37 far 0 68 0 - 8.2-10.7 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 1 assignment used, quality = 1.00: * HE3 LYS 37 + HG2 LYS 37 OK 100 100 100 100 1.9-4.1 3.9=100 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 4.4-4.7 6473=100, 6475/3.0=87...(14) 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 2 assignments used, quality = 1.00: * HA LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.3-3.7 4.0=100 HA GLU 72 - HG3 LYS 37 far 0 100 0 - 8.0-9.8 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 2 assignments used, quality = 1.00: * HB2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 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 2 assignments used, quality = 1.00: * HB3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.3-2.6 3.0=100 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 3 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 - 7.0-7.8 QG2 THR 30 - HG3 LYS 37 far 0 100 0 - 9.5-10.8 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 3 assignments used, quality = 1.00: * HD2 LYS 37 + HG3 LYS 37 OK 100 100 100 100 2.8-2.9 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 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (1.61, 1.36, 24.78 ppm; 3.38 A): 2 out of 4 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 2.8-2.9 3.0=100 HG12 ILE 38 - HG3 LYS 37 far 0 99 0 - 7.0-7.8 HB3 LEU 35 - HG3 LYS 37 far 0 60 0 - 9.1-9.6 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 1.9-4.0 3.9=100 HG3 MET 42 - HG3 LYS 37 far 0 68 0 - 9.1-11.0 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 1 assignment used, quality = 1.00: * HE3 LYS 37 + HG3 LYS 37 OK 100 100 100 100 1.9-3.9 3.9=100 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 3.8-5.6 5.7=100 H LYS 37 + HD3 LYS 37 OK 76 76 100 100 3.9-5.2 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 3.8-4.5 3.0/1241=97, 4.8=86...(24) HA LYS 37 + HD3 LYS 37 OK 76 76 100 100 3.4-4.1 4.8=86, 1185/3.0=80...(29) HA GLU 72 - HD2 LYS 37 far 0 100 0 - 6.7-7.7 HA GLU 72 - HD3 LYS 37 far 0 75 0 - 6.9-7.9 HA LEU 17 - HD2 LYS 37 far 0 96 0 - 9.7-12.1 HA LEU 17 - HD3 LYS 37 far 0 68 0 - 9.8-10.7 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 6 assignments used, quality = 1.00: * HB2 LYS 37 + HD2 LYS 37 OK 100 100 100 100 3.4-4.2 3.5=100 HB3 LYS 37 + HD2 LYS 37 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 LYS 37 + HD3 LYS 37 OK 76 76 100 100 3.5-4.1 3.5=100 HB3 LYS 37 + HD3 LYS 37 OK 75 75 100 100 2.2-3.4 3.5=100 QB ALA 77 - HD3 LYS 37 far 0 76 0 - 8.1-8.8 QB ALA 77 - HD2 LYS 37 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (1.66, 1.59, 28.90 ppm; 2.41 A): 1 out of 6 assignments used, quality = 0.66: * HB3 LYS 37 + HD2 LYS 37 OK 66 100 75 88 2.1-3.5 3.5=31, 4.0/6474=17...(24) HB3 LYS 37 - HD3 LYS 37 poor 19 76 25 - 2.2-3.4 HB2 LYS 37 - HD2 LYS 37 far 0 100 0 - 3.4-4.2 HB2 LYS 37 - HD3 LYS 37 far 0 75 0 - 3.5-4.1 QB ALA 77 - HD3 LYS 37 far 0 75 0 - 8.1-8.8 QB ALA 77 - HD2 LYS 37 far 0 100 0 - 8.2-9.6 Violated in 5 structures by 0.23 A. Peak 1242 from cnoeabs.peaks (1.28, 1.59, 28.90 ppm; 3.90 A): 2 out of 6 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 2.2-2.9 3.0=100 QG2 VAL 78 - HD3 LYS 37 far 0 76 0 - 5.1-5.6 QG2 VAL 78 - HD2 LYS 37 far 0 100 0 - 5.1-6.7 QG2 THR 30 - HD2 LYS 37 far 0 100 0 - 8.3-10.0 QG2 THR 30 - HD3 LYS 37 far 0 75 0 - 8.7-10.3 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 2.8-2.9 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 - 9.7-12.1 HB3 LEU 20 - HD3 LYS 37 far 0 71 0 - 9.7-11.1 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 2.2-2.9 3.0=100 HG3 MET 42 - HD3 LYS 37 far 0 44 0 - 7.3-8.4 HG3 MET 42 - HD2 LYS 37 far 0 68 0 - 7.4-9.4 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 2.2-2.9 3.0=100 HE3 LYS 37 + HD3 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HB3 ASP 73 - HD2 LYS 37 far 0 97 0 - 9.8-11.4 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 3.9-5.2 5.7=100 H LYS 37 + HD2 LYS 37 OK 76 76 100 100 3.8-5.6 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 3.4-4.1 4.8=78, 1185/3.0=77...(29) HA LYS 37 + HD2 LYS 37 OK 76 76 100 100 3.8-4.5 3.0/6475=80, 4.8=78...(24) HA GLU 72 - HD2 LYS 37 far 0 75 0 - 6.7-7.7 HA GLU 72 - HD3 LYS 37 far 0 100 0 - 6.9-7.9 HA LEU 17 - HD2 LYS 37 far 0 68 0 - 9.7-12.1 HA LEU 17 - HD3 LYS 37 far 0 96 0 - 9.8-10.7 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 6 assignments used, quality = 1.00: * HB2 LYS 37 + HD3 LYS 37 OK 100 100 100 100 3.5-4.1 3.5=100 HB3 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.2-3.4 3.5=100 HB2 LYS 37 + HD2 LYS 37 OK 76 76 100 100 3.4-4.2 3.5=100 HB3 LYS 37 + HD2 LYS 37 OK 75 75 100 100 2.1-3.5 3.5=100 QB ALA 77 - HD3 LYS 37 far 0 100 0 - 8.1-8.8 QB ALA 77 - HD2 LYS 37 far 0 76 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (1.66, 1.61, 28.90 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.60: HB3 LYS 37 + HD2 LYS 37 OK 49 76 75 86 2.1-3.5 3.5=31, 4.0/6475=16...(24) * HB3 LYS 37 + HD3 LYS 37 OK 22 100 25 87 2.2-3.4 3.5=31, 1200/1.8=15...(27) HB2 LYS 37 - HD2 LYS 37 far 0 75 0 - 3.4-4.2 HB2 LYS 37 - HD3 LYS 37 far 0 100 0 - 3.5-4.1 QB ALA 77 - HD3 LYS 37 far 0 100 0 - 8.1-8.8 QB ALA 77 - HD2 LYS 37 far 0 75 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1253 from cnoeabs.peaks (1.28, 1.61, 28.90 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 37 + HD3 LYS 37 OK 100 100 100 100 2.2-2.9 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 far 0 100 0 - 5.1-5.6 QG2 VAL 78 - HD2 LYS 37 far 0 76 0 - 5.1-6.7 QG2 THR 30 - HD2 LYS 37 far 0 75 0 - 8.3-10.0 QG2 THR 30 - HD3 LYS 37 far 0 100 0 - 8.7-10.3 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 2.8-2.9 3.0=100 HB3 LEU 20 - HD2 LYS 37 far 0 71 0 - 9.7-12.1 HB3 LEU 20 - HD3 LYS 37 far 0 97 0 - 9.7-11.1 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 2.2-2.9 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 - 7.3-8.4 HG3 MET 42 - HD2 LYS 37 far 0 44 0 - 7.4-9.4 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 2.2-3.0 3.0=100 HE3 LYS 37 + HD2 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HB3 ASP 73 - HD2 LYS 37 far 0 71 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (3.94, 2.84, 41.84 ppm; 5.94 A increased from 5.59 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 37 + HE2 LYS 37 OK 100 100 100 100 4.0-5.9 1185/3.9=91, 6.5=77...(16) HA GLU 72 - HE2 LYS 37 lone 2 100 55 3 4.9-8.5 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (1.67, 2.84, 41.84 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 37 + HE2 LYS 37 OK 100 100 100 100 3.7-5.1 4.8=100 HB3 LYS 37 + HE2 LYS 37 OK 100 100 100 100 3.2-4.3 4.8=100 QB ALA 77 - HE2 LYS 37 far 0 100 0 - 8.2-10.0 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 3 assignments used, quality = 1.00: * HB3 LYS 37 + HE2 LYS 37 OK 100 100 100 100 3.2-4.3 1241/3.0=86, 4.8=55...(18) HB2 LYS 37 + HE2 LYS 37 OK 50 100 50 100 3.7-5.1 4.8=55, ~1241=49...(19) QB ALA 77 - HE2 LYS 37 far 0 100 0 - 8.2-10.0 Violated in 2 structures by 0.02 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 2.1-4.1 3.9=100 QG2 VAL 78 - HE2 LYS 37 far 0 100 0 - 5.3-7.5 QG2 THR 30 - HE2 LYS 37 far 0 100 0 - 7.8-11.2 QG2 THR 70 - HE2 LYS 37 far 0 90 0 - 9.2-12.7 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 1.9-4.0 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 2.2-2.9 3.0=100 HB3 LEU 35 - HE2 LYS 37 far 0 99 0 - 9.1-10.5 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 2.2-2.9 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 far 0 99 0 - 5.1-7.2 HB3 MET 76 - HE2 LYS 37 far 0 89 0 - 8.0-10.2 HB3 LEU 35 - HE2 LYS 37 far 0 60 0 - 9.1-10.5 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 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 1273 from cnoeabs.peaks (1.67, 2.90, 41.84 ppm; 3.75 A increased from 3.53 A): 2 out of 12 assignments used, quality = 1.00: HB3 LYS 37 + HE3 LYS 37 OK 100 100 100 100 3.5-4.1 1241/3.0=81, 3.0/1276=55...(18) * HB2 LYS 37 + HE3 LYS 37 OK 50 100 50 99 4.0-4.8 3.0/1276=55, 4.8=48...(18) HD3 LYS 84 - HE2 LYS 80 far 15 99 15 - 3.6-17.7 HD2 LYS 84 - HE2 LYS 80 far 10 100 10 - 3.0-16.2 HD2 LYS 84 - HE3 LYS 80 far 9 92 10 - 3.4-15.7 HD3 LYS 84 - HE3 LYS 80 far 9 92 10 - 4.1-17.1 QB ALA 77 - HE2 LYS 80 far 0 100 0 - 5.2-7.8 QB ALA 77 - HE3 LYS 80 far 0 93 0 - 5.3-8.4 HG12 ILE 22 - HE2 LYS 21 far 0 66 0 - 5.6-8.2 QB ALA 77 - HE3 LYS 37 far 0 100 0 - 8.1-10.5 HG3 ARG 63 - HE2 LYS 80 far 0 62 0 - 8.8-14.8 HB3 LYS 37 - HE2 LYS 21 far 0 68 0 - 9.7-13.2 Violated in 2 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (1.66, 2.90, 41.84 ppm; 3.76 A increased from 3.34 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 37 + HE3 LYS 37 OK 100 100 100 100 3.5-4.1 1241/3.0=81, 3.0/1276=55...(18) HB2 LYS 37 + HE3 LYS 37 OK 50 100 50 99 4.0-4.8 3.0/1276=55, 4.8=49...(18) HD3 LYS 84 - HE2 LYS 80 far 15 100 15 - 3.6-17.7 HD2 LYS 84 - HE2 LYS 80 far 10 100 10 - 3.0-16.2 HD2 LYS 84 - HE3 LYS 80 far 9 93 10 - 3.4-15.7 HD3 LYS 84 - HE3 LYS 80 far 9 93 10 - 4.1-17.1 QB ALA 77 - HE2 LYS 80 far 0 100 0 - 5.2-7.8 QB ALA 77 - HE3 LYS 80 far 0 92 0 - 5.3-8.4 HG12 ILE 22 - HE2 LYS 21 far 0 68 0 - 5.6-8.2 QB ALA 77 - HE3 LYS 37 far 0 100 0 - 8.1-10.5 HB3 LYS 37 - HE2 LYS 21 far 0 69 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (1.28, 2.90, 41.84 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 37 + HE3 LYS 37 OK 100 100 100 100 1.9-4.1 3.9=100 HG2 LYS 21 + HE2 LYS 21 OK 36 36 100 100 2.1-3.8 3.6=100 QG2 VAL 78 - HE3 LYS 37 far 0 100 0 - 6.1-7.6 QG2 THR 30 - HE3 LYS 37 far 0 100 0 - 7.8-11.5 QG2 VAL 78 - HE2 LYS 80 far 0 100 0 - 8.5-10.3 QG2 VAL 78 - HE3 LYS 80 far 0 93 0 - 8.6-10.6 QG2 THR 30 - HE2 LYS 21 far 0 68 0 - 8.9-12.4 QG2 THR 70 - HE3 LYS 37 far 0 90 0 - 9.2-13.3 QG2 VAL 78 - HE2 LYS 21 far 0 68 0 - 9.7-12.3 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 = 1.00: * HG3 LYS 37 + HE3 LYS 37 OK 100 100 100 100 1.9-3.9 3.9=94, 3.0/1273=40...(14) HB3 LEU 20 - HE2 LYS 21 far 0 64 0 - 5.3-7.9 QB ALA 48 - HE2 LYS 80 far 0 84 0 - 9.9-13.3 Violated in 1 structures by 0.00 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 2.2-2.9 3.0=100 HD3 LYS 37 + HE3 LYS 37 OK 76 76 100 100 2.2-3.0 3.0=100 HG3 LYS 21 + HE2 LYS 21 OK 29 68 45 94 3.0-4.2 3.6=63, 504/3.0=30...(16) HB3 LEU 35 - HE2 LYS 21 far 3 67 5 - 3.5-7.1 HB3 LEU 29 - HE2 LYS 21 far 0 67 0 - 7.5-11.6 HB3 LEU 35 - HE3 LYS 37 far 0 99 0 - 8.9-10.4 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 14 assignments used, quality = 1.00: * HD3 LYS 37 + HE3 LYS 37 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 37 + HE3 LYS 37 OK 76 76 100 100 2.2-2.9 3.0=100 HD3 LYS 21 + HE2 LYS 21 OK 56 56 100 100 2.3-3.0 3.0=100 HD2 LYS 21 + HE2 LYS 21 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 LYS 21 + HE2 LYS 21 OK 21 52 45 92 3.0-4.2 3.6=63, 483/3.0=24...(16) HB3 LEU 35 - HE2 LYS 21 far 2 34 5 - 3.5-7.1 HG12 ILE 38 - HE3 LYS 37 far 0 99 0 - 5.2-8.1 HB3 LEU 29 - HE2 LYS 21 far 0 55 0 - 7.5-11.6 HG LEU 20 - HE2 LYS 21 far 0 64 0 - 7.6-9.7 HB3 MET 76 - HE3 LYS 37 far 0 89 0 - 7.8-11.6 HG12 ILE 38 - HE2 LYS 21 far 0 65 0 - 8.1-11.7 HB3 MET 76 - HE2 LYS 80 far 0 88 0 - 8.3-10.9 HB3 LEU 35 - HE3 LYS 37 far 0 60 0 - 8.9-10.4 HB3 MET 76 - HE3 LYS 80 far 0 78 0 - 9.0-11.4 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 0 50 0 - 4.6-7.8 HG3 MET 42 - HE3 LYS 37 far 0 68 0 - 8.0-11.1 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 2.8-2.8 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 5 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 3.3-3.7 1388=59, 3.1/7879=59...(12) HB3 GLU 75 + HA ILE 38 OK 38 99 70 55 3.9-6.4 1328/1288=25...(5) HB3 MET 82 - HA ILE 38 far 0 90 0 - 9.2-10.6 HB2 MET 82 - HA ILE 38 far 0 89 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (0.77, 3.62, 62.02 ppm; 3.42 A): 1 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 far 0 100 0 - 5.0-5.4 QD1 LEU 17 - HA ILE 38 far 0 60 0 - 6.4-7.0 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 4 assignments used, quality = 1.00: * HG12 ILE 38 + HA ILE 38 OK 100 100 100 100 3.7-3.8 3.8=100 HD3 LYS 37 + HA ILE 38 OK 96 99 100 97 2.6-3.3 6497/3.0=34...(13) HG LEU 20 - HA ILE 38 far 0 100 0 - 8.0-8.6 HB3 MET 76 - HA ILE 38 far 0 98 0 - 8.3-9.2 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 4 assignments used, quality = 1.00: * HG13 ILE 38 + HA ILE 38 OK 100 100 100 100 3.1-3.3 3.8=100 QG1 VAL 50 - HA ILE 38 far 0 100 0 - 8.2-8.5 QG1 VAL 81 - HA ILE 38 far 0 60 0 - 9.2-9.7 QD1 LEU 29 - HA ILE 38 far 0 99 0 - 9.3-10.0 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 1.9-2.1 1327=97, 1329/3.2=49...(18) QD1 LEU 35 - HA ILE 38 far 0 78 0 - 7.6-7.9 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 3.6-3.8 6534=100, 6544/1388=60...(14) H PHE 74 - HA ILE 38 far 0 99 0 - 7.0-7.3 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 6 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 100 100 100 100 3.3-3.7 1388=59, 3.1/7879=59...(12) HB3 GLU 75 + HA ILE 38 OK 38 100 70 55 3.9-6.4 1328/1288=25...(5) HG2 ARG 16 - HA ILE 38 far 0 68 0 - 8.2-9.7 HB3 MET 82 - HA ILE 38 far 0 97 0 - 9.2-10.6 HB2 MET 82 - HA ILE 38 far 0 78 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1292 from cnoeabs.peaks (1.74, 3.62, 62.02 ppm; 4.90 A increased from 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 41 + HA ILE 38 OK 100 100 100 100 4.7-4.9 1397=99, 1.8/1388=90...(11) HB2 MET 42 - HA ILE 38 far 0 60 0 - 6.8-8.8 HB2 MET 76 - HA ILE 38 far 0 68 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1293 from cnoeabs.peaks (3.75, 2.11, 34.06 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 35 + HB ILE 38 OK 100 100 100 100 2.4-2.7 1074=100, 6481/6495=64...(11) HA GLU 75 - HB ILE 38 far 0 65 0 - 4.7-5.8 HA ARG 36 - HB ILE 38 far 0 99 0 - 5.4-5.6 HA ALA 57 - HB ILE 38 far 0 100 0 - 9.4-9.9 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 2.6-2.7 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 - 8.5-9.2 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): 2 out of 3 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 91 100 100 91 2.7-3.3 2.1/7421=50, 7425=46...(11) QD1 LEU 17 - HB ILE 38 far 0 60 0 - 4.3-4.8 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (1.62, 2.11, 34.06 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 38 + HB ILE 38 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 LYS 37 - HB ILE 38 far 0 99 0 - 4.6-6.0 HG LEU 20 - HB ILE 38 far 0 100 0 - 5.6-6.2 HD3 LYS 21 - HB ILE 38 far 0 99 0 - 7.1-10.2 HD2 LYS 21 - HB ILE 38 far 0 99 0 - 7.4-8.5 HG3 LYS 21 - HB ILE 38 far 0 65 0 - 7.6-9.9 HB3 LEU 29 - HB ILE 38 far 0 71 0 - 9.3-9.8 HB3 MET 76 - HB ILE 38 far 0 98 0 - 9.6-10.5 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 0 100 0 - 6.4-6.7 QD1 LEU 29 - HB ILE 38 far 0 99 0 - 7.1-7.8 QG2 ILE 19 - HB ILE 38 far 0 99 0 - 9.1-9.4 QG1 VAL 81 - HB ILE 38 far 0 60 0 - 9.3-9.5 QG2 VAL 69 - HB ILE 38 far 0 90 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1300 from cnoeabs.peaks (0.57, 2.11, 34.06 ppm; 4.22 A): 1 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 far 0 78 0 - 5.2-5.5 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 1 assignment used, quality = 1.00: * H ALA 39 + HB ILE 38 OK 100 100 100 100 2.2-2.8 6509=100, 6500/6495=69...(14) 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 3.8-3.8 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 2 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 - 8.0-8.7 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 7 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 97 3.5-3.8 3.1/7890=51...(18) HB3 GLU 75 + QG2 ILE 38 OK 32 99 40 82 3.8-5.6 1328/1329=21...(13) QE MET 27 - QG2 ILE 38 far 0 97 0 - 6.4-6.9 HB3 MET 82 - QG2 ILE 38 far 0 90 0 - 7.3-8.6 HB2 MET 82 - QG2 ILE 38 far 0 89 0 - 7.5-9.0 HB2 MET 27 - QG2 ILE 38 far 0 83 0 - 9.5-10.1 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): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 38 + QG2 ILE 38 OK 100 100 100 100 2.2-2.4 3.1=100 HD3 LYS 37 - QG2 ILE 38 far 10 99 10 - 4.2-5.0 HG LEU 20 - QG2 ILE 38 far 0 100 0 - 4.8-5.3 HB3 MET 76 - QG2 ILE 38 far 0 98 0 - 6.1-7.0 HD3 LYS 21 - QG2 ILE 38 far 0 99 0 - 7.4-10.0 HD2 LYS 21 - QG2 ILE 38 far 0 99 0 - 7.4-8.7 HG3 LYS 21 - QG2 ILE 38 far 0 65 0 - 7.6-9.8 HB3 LEU 29 - QG2 ILE 38 far 0 71 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (0.99, 0.77, 17.58 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 38 + QG2 ILE 38 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 50 - QG2 ILE 38 far 0 100 0 - 5.2-5.5 QD1 LEU 29 - QG2 ILE 38 far 0 99 0 - 6.5-7.1 QG1 VAL 81 - QG2 ILE 38 far 0 60 0 - 6.5-6.7 QG2 VAL 69 - QG2 ILE 38 far 0 90 0 - 7.2-7.6 QG2 ILE 19 - QG2 ILE 38 far 0 99 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1308 from cnoeabs.peaks (0.57, 0.77, 17.58 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 38 + QG2 ILE 38 OK 100 100 100 100 1.9-2.2 3.2=100 QD1 LEU 35 - QG2 ILE 38 far 0 78 0 - 5.3-5.7 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 3.1-3.8 4.3=100 H HIS 23 - QG2 ILE 38 far 0 96 0 - 9.0-9.5 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 3.5-3.6 6498/1.8=83, 6499/2.1=75...(13) H ILE 38 - HG LEU 20 far 0 84 0 - 8.0-8.5 H ILE 38 - HG3 LYS 21 far 0 64 0 - 8.7-10.9 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 8 assignments used, quality = 1.00: * HA ILE 38 + HG12 ILE 38 OK 100 100 100 100 3.7-3.8 3.8=100 HA LYS 21 + HG3 LYS 21 OK 63 63 100 100 2.3-3.9 4.0=100 HA ILE 22 - HG3 LYS 21 far 0 54 0 - 5.8-6.5 HA LYS 21 - HG LEU 20 far 0 84 0 - 6.4-6.5 HA2 GLY 47 - HG LEU 20 far 0 59 0 - 7.4-8.7 HA ILE 38 - HG LEU 20 far 0 84 0 - 8.0-8.6 HA ILE 22 - HG LEU 20 far 0 74 0 - 8.7-8.9 HA LYS 21 - HG12 ILE 38 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (2.11, 1.62, 26.09 ppm; 3.94 A): 1 out of 11 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 far 5 99 5 - 4.5-6.9 HB ILE 38 - HG LEU 20 far 0 84 0 - 5.6-6.2 HB2 LEU 41 - HG12 ILE 38 far 0 100 0 - 6.7-7.0 QE MET 27 - HG LEU 20 far 0 78 0 - 6.9-7.7 HB ILE 38 - HG3 LYS 21 far 0 64 0 - 7.6-9.9 QE MET 27 - HG12 ILE 38 far 0 97 0 - 7.6-8.1 QE MET 27 - HG3 LYS 21 far 0 58 0 - 7.9-10.1 HB2 LEU 41 - HG LEU 20 far 0 83 0 - 8.7-9.3 HB2 MET 27 - HG3 LYS 21 far 0 46 0 - 9.4-11.6 HB2 MET 27 - HG LEU 20 far 0 63 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (0.77, 1.62, 26.09 ppm; 3.35 A): 3 out of 13 assignments used, quality = 1.00: * QG2 ILE 38 + HG12 ILE 38 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 20 + HG LEU 20 OK 84 84 100 100 2.1-2.1 2.1=100 QD1 LEU 17 + HG3 LYS 21 OK 24 31 95 82 2.2-4.1 6183/6189=28...(14) QD2 LEU 20 - HG12 ILE 38 poor 20 100 20 - 3.9-4.4 QD1 LEU 17 - HG LEU 20 far 0 44 0 - 4.3-4.9 QD1 ILE 22 - HG3 LYS 21 far 0 61 0 - 4.7-6.7 QG2 ILE 38 - HG LEU 20 far 0 84 0 - 4.8-5.3 QD2 LEU 20 - HG3 LYS 21 far 0 64 0 - 5.3-7.1 QD1 LEU 17 - HG12 ILE 38 far 0 60 0 - 5.6-6.0 QD1 ILE 22 - HG LEU 20 far 0 82 0 - 6.9-7.6 HG2 LYS 51 - HG LEU 20 far 0 84 0 - 7.5-8.9 QG2 ILE 38 - HG3 LYS 21 far 0 64 0 - 7.6-9.8 HG3 LYS 51 - HG LEU 20 far 0 84 0 - 7.8-9.7 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): 2 out of 17 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 84 84 100 99 1.8-1.8 8164=62, 7444/2.1=61...(25) QG2 ILE 19 - HG LEU 20 far 0 82 0 - 4.0-4.5 QD1 LEU 29 - HG3 LYS 21 far 0 61 0 - 4.4-6.5 QG1 VAL 50 - HG3 LYS 21 far 0 63 0 - 5.8-7.3 QG2 ILE 19 - HG3 LYS 21 far 0 61 0 - 5.9-7.5 HG13 ILE 22 - HG3 LYS 21 far 0 49 0 - 6.3-7.7 QD1 LEU 29 - HG12 ILE 38 far 0 99 0 - 6.4-7.1 QD1 LEU 29 - HG LEU 20 far 0 82 0 - 7.1-7.8 QG1 VAL 81 - HG LEU 20 far 0 44 0 - 7.5-7.8 QG1 VAL 50 - HG12 ILE 38 far 0 100 0 - 7.8-8.0 HG13 ILE 38 - HG LEU 20 far 0 84 0 - 7.9-8.5 QG2 VAL 69 - HG12 ILE 38 far 0 90 0 - 7.9-8.3 HG13 ILE 38 - HG3 LYS 21 far 0 64 0 - 8.3-11.1 QG2 VAL 69 - HG LEU 20 far 0 71 0 - 9.5-10.0 HG13 ILE 22 - HG LEU 20 far 0 67 0 - 9.6-10.1 QG2 VAL 69 - HG3 LYS 21 far 0 52 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1316 from cnoeabs.peaks (0.57, 1.62, 26.09 ppm; 3.54 A): 2 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 36 43 90 94 1.9-4.3 7785/1.8=49, 7798/4.0=30...(16) QD1 LEU 35 - HG LEU 20 far 0 59 0 - 5.2-5.6 QD1 LEU 35 - HG12 ILE 38 far 0 78 0 - 5.4-5.7 QD1 ILE 38 - HG LEU 20 far 0 84 0 - 7.5-8.0 QD1 ILE 38 - HG3 LYS 21 far 0 64 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.13, 1.62, 26.09 ppm; 4.90 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 39 + HG12 ILE 38 OK 100 100 100 100 4.6-4.9 6511=100, 6509/3.0=89...(14) H HIS 23 - HG3 LYS 21 far 0 57 0 - 5.6-7.1 H HIS 23 - HG LEU 20 far 0 77 0 - 5.7-6.0 H ALA 39 - HG LEU 20 far 0 84 0 - 6.0-6.5 H ALA 39 - HG3 LYS 21 far 0 64 0 - 7.8-9.6 H ALA 15 - HG3 LYS 21 far 0 59 0 - 8.7-10.7 Violated in 1 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 1.9-2.1 6498=100, 6499/2.1=80...(15) 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 3.1-3.3 3.8=100 HA LYS 21 - HG13 ILE 38 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (2.11, 0.99, 26.09 ppm; 3.88 A): 1 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 far 0 99 0 - 4.6-7.4 HB2 LEU 41 - HG13 ILE 38 far 0 100 0 - 6.4-6.8 QE MET 27 - HG13 ILE 38 far 0 97 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1321 from cnoeabs.peaks (0.77, 0.99, 26.09 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + HG13 ILE 38 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 20 - HG13 ILE 38 far 0 100 0 - 4.6-5.2 QD1 LEU 17 - HG13 ILE 38 far 0 60 0 - 5.2-5.8 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 15 99 15 - 3.2-5.1 HG LEU 20 - HG13 ILE 38 far 0 100 0 - 7.9-8.5 HG3 LYS 21 - HG13 ILE 38 far 0 65 0 - 8.3-11.1 HD3 LYS 21 - HG13 ILE 38 far 0 99 0 - 8.4-11.3 HD2 LYS 21 - HG13 ILE 38 far 0 99 0 - 8.5-9.8 HB3 LEU 29 - HG13 ILE 38 far 0 71 0 - 8.5-9.0 HB3 MET 76 - HG13 ILE 38 far 0 98 0 - 9.3-10.0 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): 1 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 far 0 78 0 - 5.6-5.9 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 1 assignment used, quality = 1.00: * H ALA 39 + HG13 ILE 38 OK 100 100 100 100 3.9-4.1 6512=100, 6509/3.0=94...(13) 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 2.8-3.0 6499=100, 6498/2.1=84...(19) 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 1.9-2.1 1288=100, 3.2/1329=49...(18) HA LYS 21 - QD1 ILE 38 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (2.11, 0.57, 10.58 ppm; 3.83 A): 2 out of 6 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 98 99 100 98 2.0-4.1 3.0/8783=54, 3.0/8779=53...(13) HB2 LEU 41 - QD1 ILE 38 far 5 100 5 - 4.3-4.7 QE MET 27 - QD1 ILE 38 far 0 97 0 - 7.5-7.9 HB2 MET 82 - QD1 ILE 38 far 0 89 0 - 8.9-10.7 HB3 MET 82 - QD1 ILE 38 far 0 90 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (0.77, 0.57, 10.58 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 38 + QD1 ILE 38 OK 100 100 100 100 1.9-2.2 3.2=90, 3.2/1288=44...(21) QD2 LEU 20 - QD1 ILE 38 far 0 100 0 - 4.6-5.0 QD1 LEU 17 - QD1 ILE 38 far 0 60 0 - 5.9-6.4 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 86 99 100 87 2.0-3.5 3.5/8987=38...(12) HB3 MET 76 - QD1 ILE 38 far 0 98 0 - 5.8-6.5 HG LEU 20 - QD1 ILE 38 far 0 100 0 - 7.5-8.0 HB3 LEU 29 - QD1 ILE 38 far 0 71 0 - 7.9-8.3 HG3 LYS 21 - QD1 ILE 38 far 0 65 0 - 8.7-11.0 HD2 LYS 21 - QD1 ILE 38 far 0 99 0 - 8.8-10.0 HD3 LYS 21 - QD1 ILE 38 far 0 99 0 - 8.8-11.3 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 - 6.9-7.5 QG2 VAL 69 - QD1 ILE 38 far 0 90 0 - 7.4-7.8 QG1 VAL 50 - QD1 ILE 38 far 0 100 0 - 7.7-7.9 QG1 VAL 81 - QD1 ILE 38 far 0 60 0 - 8.5-8.8 QG2 ILE 19 - QD1 ILE 38 far 0 99 0 - 9.9-10.3 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; 4.79 A increased from 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 39 + QD1 ILE 38 OK 100 100 100 100 4.5-4.6 6509/3.2=84, 3.6/1288=83...(17) Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (8.13, 3.70, 55.86 ppm; 3.86 A): 1 out of 2 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 - 9.2-10.1 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 5 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 - 5.2-6.2 QB ALA 45 - HA ALA 39 far 0 76 0 - 5.4-5.9 HG LEU 35 - HA ALA 39 far 0 81 0 - 8.8-9.0 QB ALA 79 - HA ALA 39 far 0 60 0 - 8.9-9.2 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 2 assignments used, quality = 1.00: * H GLU 40 + HA ALA 39 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 81 - HA ALA 39 far 0 97 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (3.75, 1.44, 17.36 ppm; 3.35 A increased from 3.15 A): 1 out of 7 assignments used, quality = 0.99: * HA ARG 36 + QB ALA 39 OK 99 100 100 99 3.1-3.4 1125=90, 7816/8967=48...(9) HA LEU 35 - QB ALA 39 far 0 99 0 - 4.6-4.8 HA GLU 75 - QB ALA 79 far 0 42 0 - 5.0-5.5 HA VAL 81 - QB ALA 79 far 0 51 0 - 6.6-6.9 HA GLU 75 - QB ALA 39 far 0 85 0 - 7.1-7.8 HA ILE 19 - QB ALA 39 far 0 99 0 - 7.4-7.7 HA ALA 57 - QB ALA 79 far 0 50 0 - 8.5-8.9 Violated in 3 structures by 0.01 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 2.0-2.1 2.9=100 H ALA 15 - QB ALA 39 far 0 97 0 - 6.0-6.7 H HIS 23 - QB ALA 39 far 0 96 0 - 8.5-8.8 H ALA 39 - QB ALA 79 far 0 57 0 - 9.5-9.9 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 0 35 0 - 5.0-5.5 HA GLU 75 - QB ALA 39 far 0 73 0 - 7.1-7.8 HD2 PRO 11 - QB ALA 39 far 0 95 0 - 8.4-9.3 HA ALA 39 - QB ALA 79 far 0 57 0 - 8.9-9.2 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): 1 out of 4 assignments used, quality = 1.00: * H GLU 40 + QB ALA 39 OK 100 100 100 100 2.6-2.9 3.6=100 H VAL 81 - QB ALA 79 poor 11 53 20 - 4.4-4.8 H ALA 57 - QB ALA 79 far 0 26 0 - 8.7-9.0 H GLU 40 - QB ALA 79 far 0 57 0 - 9.4-9.7 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 2.8-2.8 3.0=100 H ALA 57 + HA GLU 56 OK 33 33 100 100 3.6-3.6 3.6=100 H VAL 81 - HA GLU 56 far 0 65 0 - 7.6-8.2 H GLU 40 - HA GLU 14 far 0 68 0 - 8.0-8.8 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 2.5-3.0 2.9=100 HG2 GLU 40 + HA GLU 40 OK 98 100 100 98 2.7-3.8 1367=65, 1.8/1374=51...(12) HB2 ARG 16 - HA GLU 14 far 0 49 0 - 5.8-6.7 HB2 ARG 16 - HA GLU 40 far 0 83 0 - 6.5-8.0 HG2 GLU 40 - HA GLU 14 far 0 68 0 - 7.8-10.7 HB VAL 78 - HA GLU 40 far 0 71 0 - 8.2-8.6 HB2 GLU 40 - HA GLU 14 far 0 68 0 - 9.4-10.8 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 7 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 3.6-3.6 3.9=61, 6738/3.0=40...(10) HG LEU 41 - HA GLU 40 far 0 100 0 - 5.2-5.7 HG2 PRO 43 - HA GLU 40 far 0 73 0 - 6.0-8.2 HB2 LYS 80 - HA GLU 56 far 0 66 0 - 7.5-8.0 HB3 GLU 40 - HA GLU 14 far 0 68 0 - 8.4-10.5 HB3 MET 27 - HA GLU 56 far 0 66 0 - 9.8-10.3 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 2.5-3.0 2.9=100 * HG2 GLU 40 + HA GLU 40 OK 98 100 100 98 2.7-3.8 1367=65, 1.8/1374=51...(12) HB2 ARG 16 - HA GLU 14 far 0 49 0 - 5.8-6.7 HB2 ARG 16 - HA GLU 40 far 0 83 0 - 6.5-8.0 HG2 GLU 40 - HA GLU 14 far 0 68 0 - 7.8-10.7 HB VAL 78 - HA GLU 40 far 0 71 0 - 8.2-8.6 HB2 GLU 40 - HA GLU 14 far 0 68 0 - 9.4-10.8 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 2.3-3.7 4.1=100 HG3 GLU 40 - HA GLU 14 far 0 68 0 - 6.9-9.2 HG CYS 54 - HA GLU 56 far 0 56 0 - 7.1-10.0 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 2 assignments used, quality = 1.00: * H LEU 41 + HA GLU 40 OK 100 100 100 100 3.4-3.4 3.6=100 H PHE 74 - HA GLU 56 far 0 68 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (3.94, 2.20, 29.52 ppm; 4.27 A increased from 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 37 + HB2 GLU 40 OK 100 100 100 100 2.3-4.5 1358/1.8=84, 7949/3.0=57...(7) HA LEU 17 - HB2 GLU 40 far 0 96 0 - 8.4-9.7 Violated in 1 structures by 0.01 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 2.5-3.0 2.9=100 HA GLU 14 - HB2 GLU 40 far 0 78 0 - 9.4-10.8 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): 1 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 far 0 100 0 - 3.7-4.9 HG2 PRO 43 - HB2 GLU 40 far 0 73 0 - 6.3-9.1 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 2.6-3.0 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 3.2-3.9 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 2 assignments used, quality = 0.99: * HA LYS 37 + HB3 GLU 40 OK 99 100 100 99 2.5-4.0 1193=77, 1350/1.8=68...(8) HA LEU 17 - HB3 GLU 40 far 0 96 0 - 8.3-9.8 Violated in 0 structures by 0.00 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 2.2-3.6 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 - 8.4-10.5 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 91 100 100 91 2.2-3.0 3.0=70, 1367/2.9=27...(8) HB VAL 78 - HB3 GLU 40 far 0 71 0 - 8.0-9.4 HB2 ARG 16 - HB3 GLU 40 far 0 83 0 - 8.4-10.6 HG2 GLN 71 - HB3 GLU 40 far 0 60 0 - 8.7-12.4 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 91 100 100 91 2.2-3.0 3.0=70, 1367/2.9=27...(8) HB VAL 78 - HB3 GLU 40 far 0 71 0 - 8.0-9.4 HB2 ARG 16 - HB3 GLU 40 far 0 83 0 - 8.4-10.6 HG2 GLN 71 - HB3 GLU 40 far 0 60 0 - 8.7-12.4 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 2.4-3.0 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 3.2-4.2 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 3.0-4.0 6530/1.8=86, 3.0/1367=62...(10) Violated in 2 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 2.7-3.8 4.1=82, 1374/1.8=69...(12) HA GLU 14 - HG2 GLU 40 far 0 78 0 - 7.8-10.7 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 2.2-3.0 3.0=100 HG LEU 41 - HG2 GLU 40 far 5 100 5 - 2.7-6.7 HG2 PRO 43 - HG2 GLU 40 far 0 73 0 - 7.4-11.0 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; 5.59 A increased from 5.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + HG2 GLU 40 OK 100 100 100 100 2.6-5.4 4.9=100 Violated in 0 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 2.0-3.1 6530=100, 1366/1.8=72...(12) 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 2.3-3.7 4.1=96, 1367/1.8=81...(11) HA GLU 14 - HG3 GLU 40 far 0 78 0 - 6.9-9.2 Violated in 0 structures by 0.00 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 92 100 100 92 2.6-3.0 3.0=67, 2.9/1374=23...(10) HB2 ARG 16 - HG3 GLU 40 far 0 83 0 - 6.8-9.4 HB VAL 78 - HG3 GLU 40 far 0 71 0 - 7.9-10.1 HG2 GLN 71 - HG3 GLU 40 far 0 60 0 - 9.6-13.0 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 2.4-3.0 3.0=100 HG LEU 41 - HG3 GLU 40 far 5 100 5 - 3.8-6.7 HG2 PRO 43 - HG3 GLU 40 far 0 73 0 - 8.4-10.3 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 92 100 100 92 2.6-3.0 3.0=67, 2.9/1374=23...(10) HB2 ARG 16 - HG3 GLU 40 far 0 83 0 - 6.8-9.4 HB VAL 78 - HG3 GLU 40 far 0 71 0 - 7.9-10.1 HG2 GLN 71 - HG3 GLU 40 far 0 60 0 - 9.6-13.0 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 3.2-4.9 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 - 9.2-10.6 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 6 assignments used, quality = 1.00: * HB2 LEU 41 + HA LEU 41 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 MET 82 - HA LEU 41 far 0 97 0 - 6.6-7.3 HB2 MET 82 - HA LEU 41 far 0 78 0 - 6.7-7.7 HB3 GLU 75 - HA LEU 41 far 0 100 0 - 6.7-9.4 HB ILE 38 - HA LEU 41 far 0 100 0 - 7.8-8.0 HG2 ARG 16 - HA LEU 41 far 0 68 0 - 9.0-10.4 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 2.4-2.6 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): 1 out of 3 assignments used, quality = 1.00: * HG LEU 41 + HA LEU 41 OK 100 100 100 100 2.4-3.4 3.7=91, 2.1/1385=84...(14) HB3 GLU 40 - HA LEU 41 far 0 100 0 - 4.3-5.7 HG2 PRO 43 - HA LEU 41 far 0 78 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (0.87, 4.23, 54.98 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 41 + HA LEU 41 OK 99 100 100 99 2.0-2.8 1415=89, 2.1/1384=42...(18) QD1 LEU 41 - HA LEU 41 far 0 65 0 - 3.7-3.9 Violated in 1 structures by 0.00 A. Peak 1386 from cnoeabs.peaks (0.90, 4.23, 54.98 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.63: QD2 LEU 41 + HA LEU 41 OK 63 65 100 96 2.0-2.8 1415=59, 2.1/1384=42...(18) QG1 VAL 78 - HA LEU 41 far 0 97 0 - 3.6-3.8 ! QD1 LEU 41 - HA LEU 41 far 0 100 0 - 3.7-3.9 Violated in 1 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 3.1-3.4 3.6=100 HD22 ASN 34 - HA LEU 41 far 0 100 0 - 9.5-10.1 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 3.3-3.7 7879/3.1=78...(12) 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 2.3-2.6 6544=100, 6545/1.8=73...(16) H GLN 83 - HB2 LEU 41 far 0 76 0 - 8.3-9.7 H PHE 74 - HB2 LEU 41 far 0 99 0 - 9.0-9.4 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 3.0-3.0 3.0=100 HA SER 86 - HB2 LEU 41 far 0 76 0 - 7.0-19.4 HA ALA 77 - HB2 LEU 41 far 0 60 0 - 8.3-8.9 HA GLN 83 - HB2 LEU 41 far 0 87 0 - 10.0-11.6 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 0 60 0 - 4.8-6.1 HB2 MET 76 - HB2 LEU 41 far 0 68 0 - 9.2-9.9 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 4 assignments used, quality = 1.00: * HG LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 GLU 40 - HB2 LEU 41 far 0 100 0 - 5.2-6.6 HG2 PRO 43 - HB2 LEU 41 far 0 78 0 - 6.9-7.3 HB2 LYS 80 - HB2 LEU 41 far 0 99 0 - 9.9-10.7 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 3 assignments used, quality = 1.00: * QD2 LEU 41 + HB2 LEU 41 OK 100 100 100 100 3.0-3.2 3.1=100 QD1 LEU 41 + HB2 LEU 41 OK 65 65 100 100 1.9-2.3 3.1=100 QD2 LEU 17 - HB2 LEU 41 far 0 76 0 - 9.3-9.9 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 4 assignments used, quality = 1.00: * QD1 LEU 41 + HB2 LEU 41 OK 100 100 100 100 1.9-2.3 3.1=97, 1422/6544=29...(14) QG1 VAL 78 + HB2 LEU 41 OK 90 97 100 93 1.9-2.1 8861/1.8=39, 2.1/7969=35...(16) QD2 LEU 41 + HB2 LEU 41 OK 65 65 100 100 3.0-3.2 3.1=97, 1386/3.0=53...(11) QD1 ILE 33 - HB2 LEU 41 far 0 97 0 - 9.3-10.0 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 3.1-3.8 4.6=100 HD22 ASN 34 - HB2 LEU 41 far 0 100 0 - 8.8-9.4 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 1 assignment used, quality = 1.00: * HA ILE 38 + HB3 LEU 41 OK 100 100 100 100 4.7-4.9 1292=100, 1388/1.8=90...(11) 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 3.5-3.6 6545=100, 6544/1.8=93...(14) H GLN 83 - HB3 LEU 41 far 0 76 0 - 7.5-9.1 H PHE 74 - HB3 LEU 41 far 0 99 0 - 9.9-10.2 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 2.4-2.6 3.0=100 HA SER 86 - HB3 LEU 41 far 0 76 0 - 5.4-18.9 HA ALA 77 - HB3 LEU 41 far 0 60 0 - 8.4-9.1 HA GLN 83 - HB3 LEU 41 far 0 87 0 - 9.0-10.7 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 6 assignments used, quality = 1.00: * HB2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 75 - HB3 LEU 41 far 0 100 0 - 5.1-7.5 HB3 MET 82 - HB3 LEU 41 far 0 97 0 - 5.1-6.6 HB2 MET 82 - HB3 LEU 41 far 0 78 0 - 5.2-6.8 HB ILE 38 - HB3 LEU 41 far 0 100 0 - 7.1-7.4 HG2 ARG 16 - HB3 LEU 41 far 0 68 0 - 9.7-11.3 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 2.9-3.0 3.0=100 HG2 PRO 43 - HB3 LEU 41 far 0 78 0 - 6.0-6.7 HB3 GLU 40 - HB3 LEU 41 far 0 100 0 - 6.1-7.5 HB2 LYS 80 - HB3 LEU 41 far 0 99 0 - 9.5-10.2 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 2 assignments used, quality = 1.00: * QD2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 41 + HB3 LEU 41 OK 65 65 100 100 2.3-2.8 3.1=100 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 3 assignments used, quality = 1.00: * QD1 LEU 41 + HB3 LEU 41 OK 99 100 100 99 2.3-2.8 3.1=90, 1395/1.8=26...(12) QG1 VAL 78 + HB3 LEU 41 OK 92 97 100 95 1.9-2.7 8861=46, 2.1/7970=28...(16) QD2 LEU 41 + HB3 LEU 41 OK 64 65 100 98 2.1-2.5 3.1=90, 1386/3.0=51...(9) 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 1 assignment used, quality = 1.00: * H MET 42 + HB3 LEU 41 OK 100 100 100 100 3.9-4.5 4.6=100 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 2.1-3.1 6544/3.0=72, 1414/2.1=67...(13) H HIS 68 - HB3 ARG 65 far 0 56 0 - 7.8-8.0 H PHE 74 - HG LEU 41 far 0 99 0 - 8.9-10.0 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 3 assignments used, quality = 1.00: * HA LEU 41 + HG LEU 41 OK 100 100 100 100 2.4-3.4 3.7=100 HA SER 86 - HG LEU 41 far 0 76 0 - 6.6-21.7 HA ALA 77 - HG LEU 41 far 0 60 0 - 9.8-10.8 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 6 assignments used, quality = 1.00: * HB2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 GLU 75 - HG LEU 41 far 0 100 0 - 4.5-7.2 HB ILE 38 - HG LEU 41 far 0 100 0 - 4.9-6.9 HB3 MET 82 - HG LEU 41 far 0 97 0 - 8.0-9.4 HB2 MET 82 - HG LEU 41 far 0 78 0 - 8.2-9.7 HG2 ARG 16 - HG LEU 41 far 0 68 0 - 8.5-10.5 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 2.9-3.0 3.0=100 HB2 MET 42 - HG LEU 41 far 0 60 0 - 6.6-8.2 HB3 LEU 62 - HB3 ARG 65 far 0 69 0 - 8.1-8.7 HB2 LEU 62 - HB3 ARG 65 far 0 69 0 - 8.9-9.2 HB2 MET 76 - HG LEU 41 far 0 68 0 - 10.0-11.1 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 - 6.7-7.4 QD2 LEU 17 - HG LEU 41 far 0 76 0 - 8.7-10.1 QD1 LEU 62 - HB3 ARG 65 far 0 54 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (0.90, 2.04, 25.88 ppm; 3.17 A): 2 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 QD2 LEU 41 + HG LEU 41 OK 65 65 100 100 2.1-2.1 2.1=100 QG1 VAL 78 - HG LEU 41 far 0 97 0 - 3.9-4.4 QD1 ILE 33 - HG LEU 41 far 0 97 0 - 8.8-10.6 QD1 LEU 62 - HB3 ARG 65 far 0 66 0 - 8.9-9.4 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 3.0-4.2 2.9/1385=82, 1406/2.1=73...(11) H GLN 83 - QD2 LEU 41 far 0 76 0 - 7.3-9.5 H PHE 74 - QD2 LEU 41 far 0 99 0 - 7.9-9.1 Violated in 2 structures by 0.02 A. Peak 1415 from cnoeabs.peaks (4.23, 0.87, 22.20 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.0-2.8 1385=100, 1384/2.1=46...(19) HA SER 86 - QD2 LEU 41 far 0 76 0 - 4.3-18.0 HA ALA 77 - QD2 LEU 41 far 0 60 0 - 7.5-9.4 HA GLN 83 - QD2 LEU 41 far 0 87 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (2.11, 0.87, 22.20 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 41 + QD2 LEU 41 OK 100 100 100 100 3.0-3.2 3.1=100 HB3 GLU 75 - QD2 LEU 41 far 15 100 15 - 3.0-5.9 HB3 MET 82 - QD2 LEU 41 far 0 97 0 - 5.8-7.5 HB ILE 38 - QD2 LEU 41 far 0 100 0 - 6.0-7.1 HB2 MET 82 - QD2 LEU 41 far 0 78 0 - 6.3-7.8 HG2 ARG 16 - QD2 LEU 41 far 0 68 0 - 8.6-10.5 HB3 GLU 13 - QD2 LEU 41 far 0 71 0 - 9.7-12.5 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 2.1-2.5 3.1=100 HB2 MET 42 - QD2 LEU 41 far 0 60 0 - 6.6-7.5 HB2 MET 76 - QD2 LEU 41 far 0 68 0 - 7.0-9.1 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 6 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 5 100 5 - 3.5-6.1 HG2 PRO 43 - QD2 LEU 41 far 0 78 0 - 5.5-6.2 HB2 LYS 80 - QD2 LEU 41 far 0 99 0 - 8.3-10.2 HB2 GLU 72 - QD2 LEU 41 far 0 98 0 - 9.3-10.6 HG3 GLU 56 - QD2 LEU 41 far 0 100 0 - 9.7-11.5 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 4.4-5.3 3.6/1385=100...(8) HD22 ASN 34 - QD2 LEU 41 far 10 100 10 - 6.5-8.7 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 3.0-3.8 1406/2.1=83, 6544/3.1=82...(16) H PHE 74 - QD1 LEU 41 far 0 99 0 - 6.2-6.6 H GLN 83 - QD1 LEU 41 far 0 76 0 - 7.9-9.2 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 3.7-3.9 3.8=100 HA SER 86 - QD1 LEU 41 far 0 76 0 - 6.5-17.7 HA ALA 77 - QD1 LEU 41 far 0 60 0 - 6.7-7.2 HA GLN 83 - QD1 LEU 41 far 0 87 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (2.11, 0.90, 25.35 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 41 + QD1 LEU 41 OK 100 100 100 100 1.9-2.3 3.1=100 HB3 GLU 75 + QD1 LEU 41 OK 73 100 80 91 1.9-4.1 3.0/7985=40, 3.0/7978=38...(11) HB ILE 38 - QD1 LEU 41 far 0 100 0 - 4.3-5.1 HB2 MET 82 - QD1 LEU 41 far 0 78 0 - 6.3-7.9 HB3 MET 82 - QD1 LEU 41 far 0 97 0 - 6.4-7.7 HG2 ARG 16 - QD1 LEU 41 far 0 68 0 - 8.2-9.8 QE MET 27 - QD1 LEU 41 far 0 90 0 - 9.4-10.0 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 2.3-2.8 3.1=100 HB2 MET 42 - QD1 LEU 41 far 0 60 0 - 6.2-7.5 HB2 MET 76 - QD1 LEU 41 far 0 68 0 - 6.5-7.2 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 0 100 0 - 4.0-6.4 HG2 PRO 43 - QD1 LEU 41 far 0 78 0 - 7.4-7.9 HB2 GLU 72 - QD1 LEU 41 far 0 98 0 - 8.0-8.7 HB2 LYS 80 - QD1 LEU 41 far 0 99 0 - 8.1-9.1 HG3 GLU 56 - QD1 LEU 41 far 0 100 0 - 8.9-9.4 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): 1 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 far 0 60 0 - 4.5-4.9 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 2.4-3.0 3.0=100 HG2 MET 42 + HA MET 42 OK 92 95 100 98 2.2-3.6 3.7=66, 1451/3.0=28...(21) HG3 GLU 49 - HA MET 42 far 0 100 0 - 5.6-7.8 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 2.2-3.6 3.7=66, 1451/3.0=29...(21) HB3 MET 42 + HA MET 42 OK 95 95 100 100 2.4-3.0 3.0=100 HG3 GLU 49 - HA MET 42 far 0 87 0 - 5.6-7.8 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 2.6-3.9 3.7=100 HE2 LYS 37 - HA MET 42 far 0 68 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 1436 from cnoeabs.peaks (1.91, 4.85, 53.33 ppm; 6.50 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 42 + HA MET 42 OK 100 100 100 100 4.2-4.7 5.4=100 HB2 PRO 43 + HA MET 42 OK 98 100 100 98 5.2-5.6 ~8011=71, ~8012=71...(5) QE MET 82 + HA MET 42 OK 93 93 100 100 2.9-4.1 8923=93, 3.4/8922=85...(11) HB VAL 81 - HA MET 42 lone 10 73 100 14 6.4-6.7 8862/8853=10 HB3 PRO 11 - HA MET 42 far 0 87 0 - 10.0-11.8 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 2.4-3.8 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 4 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 2.3-3.0 3.0=100 HG3 GLU 49 - HB2 MET 42 far 0 100 0 - 4.7-7.4 HB2 PRO 11 - HB2 MET 42 far 0 65 0 - 8.8-10.6 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 3 assignments used, quality = 1.00: * HG2 MET 42 + HB2 MET 42 OK 100 100 100 100 2.3-3.0 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 - 4.7-7.4 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 2 assignments used, quality = 1.00: * HG3 MET 42 + HB2 MET 42 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 37 - HB2 MET 42 far 0 68 0 - 9.6-13.2 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 5 assignments used, quality = 1.00: * QE MET 42 + HB2 MET 42 OK 100 100 100 100 2.8-3.7 4.3=100 QE MET 82 + HB2 MET 42 OK 82 93 90 98 3.5-5.6 8923/3.0=62...(11) HB VAL 81 - HB2 MET 42 far 0 73 0 - 5.5-7.9 HB2 PRO 43 - HB2 MET 42 far 0 100 0 - 6.6-7.1 HB3 PRO 11 - HB2 MET 42 far 0 87 0 - 7.6-9.5 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 2.4-3.0 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 4 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 0 67 0 - 4.0-7.8 HB3 LEU 41 - HB3 MET 42 far 0 60 0 - 4.7-6.7 HB2 MET 76 - HG2 GLU 56 far 0 77 0 - 8.1-8.4 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 4 assignments used, quality = 1.00: * HG3 MET 42 + HB3 MET 42 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 37 - HB3 MET 42 far 0 68 0 - 8.6-13.0 HB3 ASP 73 - HG2 GLU 56 far 0 40 0 - 9.7-10.2 HG3 MET 42 - HG2 GLU 56 far 0 78 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (1.91, 2.27, 34.74 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: * QE MET 42 + HB3 MET 42 OK 99 100 100 99 2.3-4.0 4.3=57, 1467/1.8=55...(16) HB2 GLU 56 + HG2 GLU 56 OK 70 70 100 100 2.4-2.4 3.0=100 QE MET 82 - HB3 MET 42 far 5 93 5 - 3.9-5.8 HB VAL 81 - HB3 MET 42 far 0 73 0 - 4.8-8.0 HB VAL 81 - HG2 GLU 56 far 0 50 0 - 5.4-5.9 HB2 PRO 43 - HB3 MET 42 far 0 100 0 - 6.5-7.7 HB2 MET 59 - HG2 GLU 56 far 0 75 0 - 6.7-7.0 QE MET 59 - HG2 GLU 56 far 0 44 0 - 6.7-7.0 QE MET 42 - HG2 GLU 56 far 0 78 0 - 6.9-7.4 HB3 PRO 11 - HB3 MET 42 far 0 87 0 - 7.1-10.1 HB2 GLU 56 - HB3 MET 42 far 0 96 0 - 9.2-12.0 QE MET 82 - HG2 GLU 56 far 0 67 0 - 9.3-10.1 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 2.3-4.3 6562/1.8=94, 4.9=84...(14) 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 2.2-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1453 from cnoeabs.peaks (1.71, 2.29, 32.22 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 42 + HG2 MET 42 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 76 + HG2 MET 76 OK 67 67 100 100 2.5-2.6 3.0=100 HB3 LEU 41 - HG2 MET 42 far 0 60 0 - 4.8-6.3 HD3 LYS 80 - HG2 MET 76 far 0 58 0 - 7.0-10.0 HG3 ARG 63 - HG2 MET 76 far 0 54 0 - 9.2-10.7 HB3 LEU 41 - HG2 MET 76 far 0 34 0 - 10.0-10.7 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 - 6.9-7.7 HE2 LYS 37 - HG2 MET 42 far 0 68 0 - 8.4-12.4 HE2 LYS 37 - HG2 MET 76 far 0 39 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (1.91, 2.29, 32.22 ppm; 3.58 A): 1 out of 8 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 far 9 93 10 - 3.8-5.9 HB VAL 81 - HG2 MET 42 far 0 73 0 - 4.6-7.6 HB2 PRO 43 - HG2 MET 42 far 0 100 0 - 6.8-8.4 HB3 PRO 11 - HG2 MET 42 far 0 87 0 - 7.3-12.0 HB2 GLU 56 - HG2 MET 42 far 0 96 0 - 8.8-11.3 HB2 GLU 56 - HG2 MET 76 far 0 61 0 - 9.2-9.5 HB2 GLN 71 - HG2 MET 76 far 0 35 0 - 9.6-10.6 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 2.1-3.6 6562=100, 1451/1.8=75...(16) 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 2.6-3.9 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 2.2-3.0 3.0=100 HB3 LEU 41 + HG3 MET 42 OK 24 60 45 88 4.1-5.5 1.8/7972=44, 4.6/6562=42...(6) 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...(12) 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 - 5.6-8.2 HG2 GLU 56 - HG3 MET 42 far 0 78 0 - 9.7-11.2 HB2 PRO 11 - HG3 MET 42 far 0 65 0 - 9.8-12.2 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...(12) HG3 GLU 49 - HG3 MET 42 far 0 87 0 - 5.6-8.2 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): 1 out of 6 assignments used, quality = 1.00: * QE MET 42 + HG3 MET 42 OK 100 100 100 100 2.0-3.2 3.3=100 HB VAL 81 - HG3 MET 42 far 0 73 0 - 5.1-6.8 QE MET 82 - HG3 MET 42 far 0 93 0 - 5.1-6.3 HB2 PRO 43 - HG3 MET 42 far 0 100 0 - 7.4-8.3 HB3 PRO 11 - HG3 MET 42 far 0 87 0 - 8.5-11.2 HB2 GLU 56 - HG3 MET 42 far 0 96 0 - 8.9-10.3 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 1 assignment used, quality = 1.00: * H MET 42 + QE MET 42 OK 100 100 100 100 4.4-5.3 6.2=100 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 4.2-4.7 3.0/1467=78, 5.4=73...(14) Violated in 0 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (1.71, 1.91, 18.44 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 42 + QE MET 42 OK 100 100 100 100 2.8-3.7 4.3=94, 8071/8017=60...(14) HB3 LEU 41 - QE MET 42 far 0 60 0 - 5.9-6.6 HD3 LYS 80 - QE MET 42 far 0 93 0 - 8.4-10.6 HB ILE 22 - QE MET 42 far 0 89 0 - 9.3-9.9 HB2 MET 76 - QE MET 42 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (2.27, 1.91, 18.44 ppm; 3.46 A increased from 3.08 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 42 + QE MET 42 OK 98 100 100 98 2.3-4.0 1450=55, 1.8/1467=53...(16) HG2 MET 42 + QE MET 42 OK 95 95 100 100 2.0-3.4 3.3=100 HG3 GLU 49 - QE MET 42 far 5 100 5 - 2.0-5.1 HG2 GLU 56 - QE MET 42 far 0 78 0 - 6.9-7.4 HB2 PRO 11 - QE MET 42 far 0 65 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1469 from cnoeabs.peaks (2.29, 1.91, 18.44 ppm; 3.46 A increased from 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 42 + QE MET 42 OK 100 100 100 100 2.0-3.4 3.3=100 HB3 MET 42 + QE MET 42 OK 93 95 100 98 2.3-4.0 4.3=54, 1.8/1467=53...(15) HG3 GLU 49 - QE MET 42 far 4 87 5 - 2.0-5.1 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 2 assignments used, quality = 1.00: * HG3 MET 42 + QE MET 42 OK 100 100 100 100 2.0-3.2 3.3=100 HE2 LYS 37 - QE MET 42 far 0 68 0 - 8.6-10.9 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 2.0-3.0 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 2.0-3.0 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 2.1-2.9 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 2.1-2.9 3.8=100 HA VAL 78 - HA MET 42 far 0 99 0 - 5.6-6.0 HA VAL 50 - HA MET 42 far 0 100 0 - 7.6-8.3 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 39 95 45 91 2.4-6.0 8919/1.8=59, 8923/3.8=48...(9) QE MET 42 - HD2 PRO 43 far 0 100 0 - 6.0-7.0 HB VAL 81 - HD2 PRO 43 far 0 76 0 - 7.6-9.4 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 4 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 2.3-2.7 2.3=100 HB2 MET 82 - HD2 PRO 43 poor 7 93 30 27 3.3-6.4 ~8920=11, 2764/1477=10, ~8921=8 HG3 GLU 13 - HD2 PRO 43 far 0 100 0 - 7.8-12.1 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 6 assignments used, quality = 1.00: * HG2 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.3-2.7 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 20 65 30 - 3.3-6.4 HB3 GLU 40 - HD2 PRO 43 far 0 73 0 - 5.5-8.8 HG LEU 41 - HD2 PRO 43 far 0 78 0 - 5.5-7.3 HG3 GLU 13 - HD2 PRO 43 far 0 98 0 - 7.8-12.1 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 HB VAL 81 - HD2 PRO 43 far 0 78 0 - 7.6-9.4 HB2 GLU 13 - HD2 PRO 43 far 0 73 0 - 8.6-11.9 HG3 PRO 11 - HD2 PRO 43 far 0 99 0 - 9.2-10.9 HG2 GLU 13 - HD2 PRO 43 far 0 95 0 - 9.5-13.1 HB2 GLU 75 - HD2 PRO 43 far 0 89 0 - 9.6-10.9 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 - 6.8-8.1 HA VAL 50 - HD2 PRO 43 far 0 100 0 - 9.6-10.7 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 85 95 95 95 3.5-4.9 8919=65, 8923/3.8=47...(11) QE MET 42 - HD3 PRO 43 far 0 100 0 - 6.0-6.8 HB VAL 81 - HD3 PRO 43 far 0 76 0 - 7.7-9.2 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 4 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 2.3-2.7 2.3=100 HB2 MET 82 - HD3 PRO 43 poor 19 93 20 - 3.7-5.9 HG3 GLU 13 - HD3 PRO 43 far 0 100 0 - 8.6-11.5 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 6 assignments used, quality = 1.00: * HG2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-2.7 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 13 65 20 - 3.7-5.9 HG LEU 41 - HD3 PRO 43 far 0 78 0 - 6.0-7.2 HB3 GLU 40 - HD3 PRO 43 far 0 73 0 - 6.4-8.5 HG3 GLU 13 - HD3 PRO 43 far 0 98 0 - 8.6-11.5 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 5 assignments used, quality = 1.00: * HG3 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 81 - HD3 PRO 43 far 0 78 0 - 7.7-9.2 HB2 GLU 13 - HD3 PRO 43 far 0 73 0 - 8.9-12.0 HG3 PRO 11 - HD3 PRO 43 far 0 99 0 - 9.3-11.0 HB2 GLU 75 - HD3 PRO 43 far 0 89 0 - 9.6-11.3 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 0 95 0 - 4.8-6.4 QE MET 42 - HA PRO 43 far 0 100 0 - 6.8-7.9 HB3 PRO 11 - HA PRO 43 far 0 85 0 - 7.8-11.0 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 68 95 100 72 4.0-4.0 3.8=72 HG3 GLU 13 - HA PRO 43 far 0 100 0 - 6.7-10.5 HB2 MET 82 - HA PRO 43 far 0 93 0 - 7.1-8.4 HB3 GLU 13 - HA PRO 43 far 0 97 0 - 8.3-11.0 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 = 0.98: 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 72 100 100 72 4.0-4.0 3.8=72 HB3 GLU 40 - HA PRO 43 far 0 73 0 - 6.5-8.5 HG3 GLU 13 - HA PRO 43 far 0 98 0 - 6.7-10.5 HB2 MET 82 - HA PRO 43 far 0 65 0 - 7.1-8.4 HB3 GLU 13 - HA PRO 43 far 0 73 0 - 8.3-11.0 HG LEU 41 - HA PRO 43 far 0 78 0 - 8.4-8.9 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 3.9-3.9 3.8=100 HG3 PRO 11 - HA PRO 43 far 0 99 0 - 6.2-9.1 HB2 GLU 13 - HA PRO 43 far 0 73 0 - 6.6-9.4 HG2 GLU 13 - HA PRO 43 far 0 95 0 - 8.3-11.6 Violated in 0 structures by 0.00 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 2.2-2.4 6565=100, 6574/8049=23...(6) Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (4.17, 1.91, 30.50 ppm; 3.41 A): 2 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 2.2-2.8 3.0=100 HA TYR 60 - HB2 MET 59 far 0 49 0 - 4.4-4.5 HB THR 55 - HB2 MET 59 far 0 47 0 - 7.5-7.9 HA LEU 62 - HB2 MET 59 far 0 44 0 - 7.5-7.6 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 8 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 2.3-2.7 2.3=100 HB3 LYS 26 - HB2 ARG 25 far 0 33 0 - 5.6-7.3 HB2 MET 82 - HB2 PRO 43 far 0 93 0 - 6.7-8.3 QE MET 27 - HB2 ARG 25 far 0 42 0 - 7.8-8.5 QE MET 27 - HB2 MET 59 far 0 61 0 - 8.3-8.4 HG3 GLU 13 - HB2 PRO 43 far 0 100 0 - 8.8-12.2 HB2 LYS 80 - HB2 MET 59 far 0 44 0 - 9.1-9.7 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 10 assignments used, quality = 1.00: * HG2 PRO 43 + HB2 PRO 43 OK 100 100 100 100 2.3-2.7 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 LYS 26 - HB2 ARG 25 far 0 51 0 - 5.6-7.3 HB3 GLU 40 - HB2 PRO 43 far 0 73 0 - 6.4-10.0 HB2 MET 82 - HB2 PRO 43 far 0 65 0 - 6.7-8.3 HG3 GLU 56 - HB2 MET 59 far 0 57 0 - 7.0-7.2 HG LEU 41 - HB2 PRO 43 far 0 78 0 - 7.7-9.9 HG3 GLU 13 - HB2 PRO 43 far 0 98 0 - 8.8-12.2 HB2 LYS 80 - HB2 MET 59 far 0 70 0 - 9.1-9.7 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 8 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 59 63 100 93 1.9-1.9 1942=84, 1922/1.8=28...(6) HB3 ARG 63 - HB2 MET 59 far 0 57 0 - 4.8-5.3 HB2 LYS 21 - HB2 ARG 25 far 0 33 0 - 5.4-8.0 HB2 ARG 63 - HB2 MET 59 far 0 55 0 - 6.4-6.8 HG3 PRO 11 - HB2 PRO 43 far 0 99 0 - 8.2-11.4 HB2 GLU 13 - HB2 PRO 43 far 0 73 0 - 8.5-11.9 HB3 LYS 80 - HB2 MET 59 far 0 75 0 - 8.7-9.1 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 3.3-4.6 4.1=100 H TYR 60 + HB2 MET 59 OK 71 71 100 100 3.5-3.6 4.6=93, 6793/1.8=86...(8) H ALA 77 - HB2 MET 59 far 0 81 0 - 9.3-9.7 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 4 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 - 4.6-7.1 QE MET 42 - HB3 PRO 43 far 0 100 0 - 8.2-9.1 HB3 PRO 11 - HB3 PRO 43 far 0 85 0 - 9.9-13.4 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; 2.99 A increased from 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 13 - HB3 PRO 43 far 0 73 0 - 7.3-11.8 HG3 PRO 11 - HB3 PRO 43 far 0 99 0 - 8.4-11.4 HG2 GLU 13 - HB3 PRO 43 far 0 95 0 - 9.1-14.2 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 3.8-4.4 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 4.0-4.0 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): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 82 - HG2 PRO 43 far 0 95 0 - 4.2-6.5 QE MET 42 - HG2 PRO 43 far 0 100 0 - 8.2-8.6 HB VAL 81 - HG2 PRO 43 far 0 76 0 - 9.9-11.2 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 3 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 13 - HG2 PRO 43 far 0 73 0 - 9.4-12.4 HB VAL 81 - HG2 PRO 43 far 0 78 0 - 9.9-11.2 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 2.3-2.7 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 2.3-2.7 2.3=100 HA VAL 78 - HG2 PRO 43 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1525 from cnoeabs.peaks (1.91, 1.95, 27.68 ppm; 3.12 A increased from 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 17 95 40 45 2.9-5.2 8919/2.3=28, 1477/2.3=11...(5) QE MET 42 - HG3 PRO 43 far 0 100 0 - 7.7-8.2 HB VAL 81 - HG3 PRO 43 far 0 76 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1526 from cnoeabs.peaks (2.08, 1.95, 27.68 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-3.0 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 - 4.0-6.0 HG3 GLU 13 - HG3 PRO 43 far 0 100 0 - 9.9-13.5 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 6 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 2.3-3.0 2.3=100 HB2 MET 82 - HG3 PRO 43 far 0 65 0 - 4.0-6.0 HB3 GLU 40 - HG3 PRO 43 far 0 73 0 - 8.0-10.4 HG LEU 41 - HG3 PRO 43 far 0 78 0 - 8.3-9.2 HG3 GLU 13 - HG3 PRO 43 far 0 98 0 - 9.9-13.5 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 - 8.8-9.8 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 2.3-2.4 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 - 3.5-6.3 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 2.5-3.2 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 2.8-2.9 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 1 assignment used, quality = 1.00: * HA2 GLY 44 + HA3 GLY 44 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.3-3.6 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 2.9-2.9 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 - 6.9-7.9 QB ALA 39 - HA ALA 45 far 0 76 0 - 8.3-8.9 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 2.3-2.7 6584=100, 8086/8132=21 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 2.1-2.5 2.9=100 H CYS 54 - QB ALA 45 far 0 90 0 - 7.9-8.4 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 1.9-2.5 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 2.9-2.9 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 0 68 0 - 5.9-7.2 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 2.4-3.0 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 2.5-2.6 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 2.5-3.8 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 - 6.6-21.2 HA ASP 85 - HB2 SER 46 far 0 100 0 - 8.3-19.2 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 2.4-3.9 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 2.9-3.9 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 2.4-3.0 3.0=100 HA HIS 3 - HB3 SER 46 far 0 95 0 - 7.8-19.6 HA ASP 85 - HB3 SER 46 far 0 100 0 - 9.3-19.7 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 - 7.8-9.1 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 2.0-2.9 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 2.9-3.5 3.6=100 H HIS 4 - HA2 GLY 47 far 0 65 0 - 7.3-23.3 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 3.3-4.6 6622=100, 6633/1568=76...(11) H LEU 17 - HA2 GLY 47 far 0 100 0 - 8.7-10.2 H ASP 18 - HA2 GLY 47 far 0 81 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1568 from cnoeabs.peaks (2.22, 3.64, 47.85 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 50 + HA2 GLY 47 OK 100 100 100 100 3.0-4.3 1630=75, 2.1/8090=68...(12) HB2 PRO 11 - HA2 GLY 47 far 0 68 0 - 5.8-7.5 HG2 GLU 49 - HA2 GLY 47 far 0 76 0 - 6.3-8.2 HB2 ARG 16 - HA2 GLY 47 far 0 100 0 - 6.8-8.4 Violated in 2 structures by 0.00 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 2 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 0 65 0 - 6.7-10.7 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 2.8-3.5 3.6=100 H HIS 4 - HA3 GLY 47 far 0 65 0 - 6.5-23.6 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 3.2-4.9 6623=100, 6622/1.8=94...(12) H LEU 17 - HA3 GLY 47 far 0 100 0 - 8.4-10.4 H ASP 18 - HA3 GLY 47 far 0 81 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1574 from cnoeabs.peaks (2.22, 4.09, 47.85 ppm; 4.79 A increased from 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 50 + HA3 GLY 47 OK 100 100 100 100 2.5-4.6 1631=91, 1568/1.8=90...(12) HB2 PRO 11 - HA3 GLY 47 far 0 68 0 - 5.8-7.4 HG2 GLU 49 - HA3 GLY 47 far 0 76 0 - 6.4-8.5 HB2 ARG 16 - HA3 GLY 47 far 0 100 0 - 6.6-8.9 Violated in 0 structures by 0.00 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 2.8-2.8 2.9=100 H HIS 4 - HA ALA 48 far 0 65 0 - 4.8-24.3 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 - 6.9-7.3 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 3 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 5 53 10 - 5.1-14.4 H SER 86 - HA ALA 48 far 0 60 0 - 8.8-21.4 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 3.8-4.0 6641=100, 6650/1580=71...(12) 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 8 assignments used, quality = 1.00: * HB2 LYS 51 + HA ALA 48 OK 100 100 100 100 3.3-3.8 1664=91, 1.8/1676=66...(11) HD3 LYS 84 - HA ALA 79 far 0 58 0 - 6.2-11.8 HD2 LYS 84 - HA ALA 79 far 0 55 0 - 7.0-12.0 HB3 MET 76 - HA ALA 79 far 0 93 0 - 8.1-8.3 HD3 LYS 37 - HA ALA 79 far 0 65 0 - 9.3-10.4 HD2 LYS 84 - HA ALA 48 far 0 63 0 - 9.4-17.7 HG LEU 20 - HA ALA 48 far 0 93 0 - 9.7-10.0 HD3 LYS 84 - HA ALA 48 far 0 65 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (1.32, 4.04, 54.81 ppm; 3.89 A increased from 3.66 A): 2 out of 3 assignments used, quality = 0.99: * HB3 LYS 51 + HA ALA 48 OK 99 100 100 99 3.2-3.8 1676=76, 1.8/1580=74...(8) HD2 LYS 51 + HA ALA 48 OK 20 78 30 87 3.9-7.1 3.9/1580=47, 3.9/1676=43...(8) HD3 LYS 51 - HA ALA 48 far 11 76 15 - 3.9-7.1 Violated in 0 structures by 0.00 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 - 3.5-18.6 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 HA ARG 63 - QB ALA 61 far 0 49 0 - 6.8-6.9 HA PHE 74 - QB ALA 61 far 0 50 0 - 7.0-7.2 HA THR 30 - QB ALA 61 far 0 54 0 - 7.2-7.9 HD3 PRO 11 - QB ALA 48 far 0 97 0 - 7.7-9.5 HB3 SER 24 - QB ALA 61 far 0 38 0 - 8.8-10.2 HA ILE 33 - QB ALA 61 far 0 54 0 - 9.5-10.2 HA3 GLY 44 - QB ALA 48 far 0 57 0 - 9.6-10.5 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 2.4-2.9 6613=100, 6605/6604=55...(8) H SER 86 - QB ALA 48 far 0 60 0 - 5.5-17.0 H ASP 73 - QB ALA 61 far 0 57 0 - 5.8-6.5 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 - 7.0-16.9 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 2.2-2.7 3.0=100 HB VAL 53 - HA GLU 49 far 0 95 0 - 5.1-5.5 HG2 MET 82 - HA GLU 49 far 0 100 0 - 5.3-8.3 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 2.8-3.0 3.0=100 HB2 LYS 84 - HA GLU 49 far 0 99 0 - 6.4-12.5 HG2 PRO 11 - HA GLU 49 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (2.20, 3.96, 59.00 ppm; 3.76 A increased from 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.3-3.6 1609=100, 1.8/1591=76...(8) HB VAL 50 - HA GLU 49 far 0 76 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (2.27, 3.96, 59.00 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + HA GLU 49 OK 100 100 100 100 2.2-3.9 4.0=76, 1.8/1609=72...(11) HG2 MET 42 - HA GLU 49 far 0 87 0 - 6.1-8.1 HB3 MET 42 - HA GLU 49 far 0 100 0 - 6.6-8.6 HG2 GLU 56 - HA GLU 49 far 0 89 0 - 7.4-7.9 Violated in 3 structures by 0.02 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 3.5-3.6 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 3.6-3.7 6662=100, 8134/2.9=49...(11) H VAL 53 + HA GLU 49 OK 56 63 100 89 4.1-4.4 4.6/6662=47, 4.0/8123=42...(9) H LYS 84 - HA GLU 49 far 0 100 0 - 6.9-10.9 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 3.3-3.6 3.7=100 H SER 86 - HB2 GLU 49 far 0 60 0 - 8.1-16.4 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 4 assignments used, quality = 1.00: * HA GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 16 - HB2 GLU 49 far 0 76 0 - 8.5-10.7 HA CYS 54 - HB2 GLU 49 far 0 100 0 - 9.3-10.6 HA LEU 17 - HB2 GLU 49 far 0 100 0 - 9.8-12.0 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 HB2 LYS 84 - HB2 GLU 49 far 0 99 0 - 6.8-11.9 HG2 PRO 11 - HB2 GLU 49 far 0 100 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (2.20, 2.48, 29.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 50 - HB2 GLU 49 far 0 76 0 - 5.5-6.7 HB2 ARG 16 - HB2 GLU 49 far 0 71 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (2.27, 2.48, 29.34 ppm; 4.32 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 MET 42 + HB2 GLU 49 OK 36 87 70 60 3.6-5.9 ~8005=25, 3.3/8015=23...(5) HB3 MET 42 - HB2 GLU 49 poor 19 100 30 62 4.2-6.2 8041/8125=46...(4) HG2 GLU 56 - HB2 GLU 49 far 0 89 0 - 8.3-8.9 HB2 PRO 11 - HB2 GLU 49 far 0 78 0 - 9.7-12.2 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 3.0-4.1 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 2.1-2.5 3.7=100 H SER 86 - HB3 GLU 49 far 0 60 0 - 8.6-17.8 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 3 assignments used, quality = 1.00: * HA GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 16 - HB3 GLU 49 far 0 76 0 - 7.5-9.4 HA LEU 17 - HB3 GLU 49 far 0 100 0 - 9.4-11.3 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 3 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 0 100 0 - 4.7-7.2 HB VAL 53 - HB3 GLU 49 far 0 95 0 - 5.4-6.5 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): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 50 - HB3 GLU 49 far 0 76 0 - 4.8-5.8 HB2 ARG 16 - HB3 GLU 49 far 0 71 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (2.27, 1.78, 29.34 ppm; 3.96 A): 1 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 HG2 MET 42 - HB3 GLU 49 far 4 87 5 - 4.3-6.2 HB3 MET 42 - HB3 GLU 49 far 0 100 0 - 4.7-6.2 HB2 PRO 11 - HB3 GLU 49 far 0 78 0 - 8.2-10.6 HG2 GLU 56 - HB3 GLU 49 far 0 89 0 - 9.5-10.2 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 2 assignments used, quality = 1.00: * H VAL 50 + HB3 GLU 49 OK 100 100 100 100 2.4-3.2 4.2=100 H LEU 17 - HB3 GLU 49 far 0 100 0 - 9.7-11.9 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 2.5-4.3 6618/1.8=90, 2.9/1609=72...(8) H SER 86 - HG2 GLU 49 far 0 60 0 - 5.8-15.9 Violated in 1 structures by 0.00 A. Peak 1609 from cnoeabs.peaks (3.96, 2.20, 37.63 ppm; 3.71 A increased from 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.3-3.6 1590=96, 1591/1.8=75...(8) HA CYS 54 - HG2 GLU 49 far 0 100 0 - 8.5-12.0 HA ARG 16 - HG2 GLU 49 far 0 76 0 - 9.0-11.3 HA LEU 17 - HG2 GLU 49 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 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 2.3-3.0 3.0=100 HG2 MET 82 - HG2 GLU 49 poor 9 100 25 36 2.8-8.1 8893/8894=14, ~2795=9...(4) HB VAL 53 - HG2 GLU 49 far 5 95 5 - 3.8-7.4 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 2.5-3.0 3.0=100 HB2 LYS 84 - HG2 GLU 49 far 0 99 0 - 6.6-10.7 HG2 PRO 11 - HG2 GLU 49 far 0 100 0 - 7.4-9.9 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 5 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 0 87 0 - 4.0-7.3 HB3 MET 42 - HG2 GLU 49 far 0 100 0 - 4.3-8.4 HG2 GLU 56 - HG2 GLU 49 far 0 89 0 - 7.8-10.6 HB2 PRO 11 - HG2 GLU 49 far 0 78 0 - 9.7-12.2 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 2.6-3.7 6618=100, 1608/1.8=81...(11) H SER 86 - HG3 GLU 49 far 0 60 0 - 6.3-16.9 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 4 assignments used, quality = 1.00: * HA GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.2-3.9 4.0=100 HA ARG 16 - HG3 GLU 49 far 0 76 0 - 7.8-10.9 HA LEU 17 - HG3 GLU 49 far 0 100 0 - 9.2-12.6 HA CYS 54 - HG3 GLU 49 far 0 100 0 - 9.6-12.2 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 2.6-3.0 3.0=100 HG2 MET 82 - HG3 GLU 49 far 5 100 5 - 4.0-7.8 HB VAL 53 - HG3 GLU 49 far 0 95 0 - 5.0-7.7 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 - 6.8-9.7 HB2 LYS 84 - HG3 GLU 49 far 0 99 0 - 7.4-11.5 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 - 4.7-7.4 HB2 ARG 16 - HG3 GLU 49 far 0 71 0 - 7.7-10.9 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 2.8-2.8 3.0=100 H VAL 50 - HA VAL 78 far 0 97 0 - 7.5-8.1 H LEU 17 - HA VAL 50 far 0 100 0 - 8.3-9.0 H ASP 18 - HA VAL 50 far 0 81 0 - 9.2-9.7 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 10 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 100 100 3.0-3.0 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 4 76 5 - 3.1-6.6 HG2 GLU 49 - HA VAL 78 far 0 71 0 - 4.7-8.4 HB2 ARG 16 - HA VAL 50 far 0 100 0 - 7.6-8.3 HB VAL 78 - HA VAL 50 far 0 99 0 - 8.0-8.4 HB VAL 50 - HA VAL 78 far 0 97 0 - 8.9-9.3 HB2 PRO 11 - HA VAL 50 far 0 68 0 - 9.3-10.8 HG2 GLU 40 - HA VAL 78 far 0 82 0 - 9.5-12.3 HB2 GLU 40 - HA VAL 78 far 0 82 0 - 10.0-10.9 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 5 assignments used, quality = 1.00: * QG2 VAL 50 + HA VAL 50 OK 100 100 100 100 2.3-2.5 1639=93, 2.1/1626=61...(14) QG1 VAL 53 + HA VAL 50 OK 64 71 100 91 3.4-3.6 2.1/1775=43, 2.1/8223=29...(14) QG1 VAL 53 + HA VAL 78 OK 64 66 100 97 3.2-3.6 8230/3.2=32, 2.1/8834=31...(18) QG2 VAL 50 - HA VAL 78 far 0 97 0 - 6.5-7.0 QD2 LEU 29 - HA VAL 50 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (0.99, 3.43, 66.88 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: * QG1 VAL 50 + HA VAL 50 OK 99 100 100 99 2.3-2.4 3.2=99 QG2 ILE 19 - HA VAL 50 far 0 100 0 - 4.5-4.9 QG1 VAL 50 - HA VAL 78 far 0 97 0 - 6.8-7.3 HG13 ILE 38 - HA VAL 78 far 0 97 0 - 8.9-9.3 QG2 ILE 19 - HA VAL 78 far 0 96 0 - 9.6-10.2 QD1 LEU 29 - HA VAL 50 far 0 100 0 - 9.9-10.6 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 3.6-3.6 3.6=100 H LYS 51 - HA VAL 78 far 0 97 0 - 8.8-9.2 H ILE 22 - HA VAL 50 far 0 90 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (8.17, 3.43, 66.88 ppm; 4.22 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 53 + HA VAL 50 OK 100 100 100 100 3.2-3.3 6681=100, 6688/1775=65...(13) H GLY 52 + HA VAL 50 OK 56 63 100 90 4.2-4.4 4.6/6681=43, 6658/3.6=42...(10) H VAL 53 - HA VAL 78 far 0 97 0 - 5.5-5.8 H LYS 84 - HA VAL 78 far 0 58 0 - 7.3-10.4 H GLY 52 - HA VAL 78 far 0 58 0 - 7.7-8.0 H HIS 23 - HA VAL 50 far 0 57 0 - 8.0-8.7 H SER 24 - HA VAL 50 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.47, 3.43, 66.88 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.99: * HB VAL 53 + HA VAL 50 OK 98 100 100 98 2.1-2.4 1775=73, 6688/6681=44...(15) HG2 MET 82 + HA VAL 78 OK 63 87 75 96 3.1-4.6 8850/3.2=48...(16) HB2 GLU 49 - HA VAL 50 far 9 95 10 - 4.0-5.3 HB VAL 53 - HA VAL 78 far 0 97 0 - 4.5-4.7 HG CYS 54 - HA VAL 50 far 0 65 0 - 4.8-8.1 HB2 GLU 49 - HA VAL 78 far 0 90 0 - 5.4-6.2 HG2 MET 82 - HA VAL 50 far 0 92 0 - 6.7-8.6 HG CYS 54 - HA VAL 78 far 0 61 0 - 8.0-11.4 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 6 assignments used, quality = 1.00: * HA2 GLY 47 + HB VAL 50 OK 100 100 100 100 3.0-4.3 1568=95, 8090/2.1=66...(12) HD3 ARG 16 + HB2 ARG 16 OK 34 34 100 100 2.5-4.1 3.5=100 HD3 ARG 16 - HB VAL 50 far 0 65 0 - 5.9-8.3 HA2 GLY 47 - HB2 ARG 16 far 0 62 0 - 6.8-8.4 HA2 GLY 44 - HB2 ARG 16 far 0 60 0 - 7.1-8.5 HA LYS 21 - HB VAL 50 far 0 68 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1631 from cnoeabs.peaks (4.09, 2.22, 30.84 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 47 + HB VAL 50 OK 100 100 100 100 2.5-4.6 1574=100, 1.8/1568=93...(12) HA3 GLY 47 - HB2 ARG 16 far 0 62 0 - 6.6-8.9 Violated in 0 structures by 0.00 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 2.5-2.6 6633=100, 6634/2.1=78...(14) H LEU 17 + HB2 ARG 16 OK 62 62 100 100 3.2-3.9 6105=77, 6107/3.0=58...(18) H ASP 18 - HB2 ARG 16 far 0 43 0 - 5.5-5.9 H VAL 50 - HB2 ARG 16 far 0 62 0 - 7.3-8.1 H LEU 17 - HB VAL 50 far 0 100 0 - 7.9-8.3 H ASP 18 - HB VAL 50 far 0 81 0 - 8.2-8.6 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 3.0-3.0 3.0=100 HA VAL 50 - HB2 ARG 16 far 0 62 0 - 7.6-8.3 HA VAL 78 - HB VAL 50 far 0 99 0 - 8.9-9.3 HD3 PRO 43 - HB2 ARG 16 far 0 62 0 - 9.3-11.0 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): 1 out of 5 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 far 0 62 0 - 4.2-4.6 QG1 VAL 53 - HB VAL 50 far 0 71 0 - 5.7-5.9 QG1 VAL 53 - HB2 ARG 16 far 0 37 0 - 8.4-9.1 HB2 LEU 35 - HB2 ARG 16 far 0 60 0 - 9.9-11.2 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 4 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 2.1-2.7 7387=47, 1642/2.1=29...(16) QG1 VAL 50 - HB2 ARG 16 far 0 62 0 - 5.7-6.0 QG2 ILE 19 - HB2 ARG 16 far 0 61 0 - 6.7-7.0 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 2.3-2.5 6646=100, 6647/2.1=61...(14) H ILE 22 - HB VAL 50 far 0 90 0 - 8.0-8.6 H LYS 51 - HB2 ARG 16 far 0 62 0 - 9.3-9.8 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 1.9-2.2 6634=100, 6633/2.1=63...(12) H LEU 17 - QG2 VAL 50 far 0 100 0 - 5.1-5.8 H ASP 18 - QG2 VAL 50 far 0 81 0 - 5.8-6.5 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 2.3-2.5 3.2=100 HA VAL 78 - QG2 VAL 50 far 0 99 0 - 6.5-7.0 HD3 PRO 43 - QG2 VAL 50 far 0 100 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 1640 from cnoeabs.peaks (2.22, 1.07, 21.75 ppm; 3.06 A): 1 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 HG2 GLU 49 - QG2 VAL 50 far 4 76 5 - 3.5-5.9 HB2 ARG 16 - QG2 VAL 50 far 0 100 0 - 4.2-4.6 HB2 PRO 11 - QG2 VAL 50 far 0 68 0 - 5.2-6.5 HB VAL 78 - QG2 VAL 50 far 0 99 0 - 7.8-8.3 HB2 GLU 40 - QG2 VAL 50 far 0 87 0 - 8.9-9.8 HG2 GLU 40 - QG2 VAL 50 far 0 87 0 - 9.2-10.1 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 69 100 80 86 3.0-3.4 7387/2.1=31...(18) QD1 LEU 29 - QG2 VAL 50 far 0 100 0 - 8.8-9.7 HG13 ILE 38 - QG2 VAL 50 far 0 100 0 - 8.8-9.7 HG13 ILE 22 - QG2 VAL 50 far 0 90 0 - 9.3-10.0 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 3.6-3.8 4.4=100 H ILE 22 - QG2 VAL 50 far 0 90 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (8.05, 0.99, 22.95 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 50 + QG1 VAL 50 OK 100 100 100 100 3.8-3.8 3.9=100 H LEU 17 - QG1 VAL 50 far 0 100 0 - 5.6-5.7 H ASP 18 - QG1 VAL 50 far 0 81 0 - 5.7-5.9 H LYS 26 - QG1 VAL 50 far 0 99 0 - 8.8-9.5 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 2.3-2.4 3.2=100 HA VAL 78 - QG1 VAL 50 far 0 99 0 - 6.8-7.3 HD3 PRO 43 - QG1 VAL 50 far 0 100 0 - 9.6-10.6 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 6 assignments used, quality = 1.00: * HB VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 49 - QG1 VAL 50 far 0 76 0 - 4.9-7.6 HB2 ARG 16 - QG1 VAL 50 far 0 100 0 - 5.7-6.0 HB2 PRO 11 - QG1 VAL 50 far 0 68 0 - 6.9-8.0 HB VAL 78 - QG1 VAL 50 far 0 99 0 - 8.1-8.7 HB2 GLU 40 - QG1 VAL 50 far 0 87 0 - 9.8-10.8 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 61 71 100 86 3.5-3.7 8232=35, ~1775=18...(12) QD2 LEU 29 - QG1 VAL 50 far 0 60 0 - 7.0-7.6 HB2 LEU 35 - QG1 VAL 50 far 0 99 0 - 7.6-7.9 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 3.1-3.4 4.4=100 H ILE 22 + QG1 VAL 50 OK 21 90 45 51 5.2-5.8 6199/8143=25...(3) 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 2.7-2.8 3.0=100 H ILE 22 - HA LYS 51 far 0 90 0 - 8.0-8.7 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 3.0-3.0 3.0=100 HG LEU 20 - HA LYS 51 far 0 93 0 - 5.6-6.0 HG12 ILE 22 - HA LYS 51 far 0 71 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (1.32, 3.52, 60.33 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 51 + HA LYS 51 OK 100 100 100 100 2.4-2.7 3.0=100 HD2 LYS 51 + HA LYS 51 OK 23 78 30 96 3.4-4.5 5.3=29, 3.0/1655=26...(31) HD3 LYS 51 - HA LYS 51 poor 19 76 25 - 2.1-4.7 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (0.76, 3.52, 60.33 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 51 + HA LYS 51 OK 100 100 100 100 2.2-3.8 4.0=79, 6652/3.0=24...(30) * HG2 LYS 51 + HA LYS 51 OK 100 100 100 100 2.1-3.2 4.0=79, 6652/3.0=24...(29) QD2 LEU 20 - HA LYS 51 far 0 100 0 - 5.7-6.3 QD1 ILE 22 - HA LYS 51 far 0 99 0 - 7.6-8.2 QG2 ILE 38 - HA LYS 51 far 0 100 0 - 8.4-8.9 QD1 LEU 17 - HA LYS 51 far 0 63 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (0.76, 3.52, 60.33 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 51 + HA LYS 51 OK 100 100 100 100 2.2-3.8 4.0=79, 6653/3.0=24...(30) HG2 LYS 51 + HA LYS 51 OK 100 100 100 100 2.1-3.2 4.0=79, 6653/3.0=24...(29) QD2 LEU 20 - HA LYS 51 far 0 100 0 - 5.7-6.3 QD1 ILE 22 - HA LYS 51 far 0 100 0 - 7.6-8.2 QG2 ILE 38 - HA LYS 51 far 0 100 0 - 8.4-8.9 QD1 LEU 17 - HA LYS 51 far 0 65 0 - 9.1-9.5 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 = 0.91: HB3 LYS 51 + HA LYS 51 OK 78 78 100 100 2.4-2.7 3.0=100 HD3 LYS 51 + HA LYS 51 OK 44 100 45 98 2.1-4.7 5.3=33, 3.0/1655=28...(31) * HD2 LYS 51 + HA LYS 51 OK 29 100 30 98 3.4-4.5 5.3=33, 3.0/1655=28...(31) QG2 VAL 78 - HA LYS 51 far 0 76 0 - 8.2-8.6 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 = 0.90: HB3 LYS 51 + HA LYS 51 OK 76 76 100 100 2.4-2.7 3.0=100 * HD3 LYS 51 + HA LYS 51 OK 44 100 45 98 2.1-4.7 5.3=33, 3.0/1655=28...(31) HD2 LYS 51 + HA LYS 51 OK 29 100 30 98 3.4-4.5 5.3=33, 3.0/1655=28...(31) QG2 VAL 78 - HA LYS 51 far 0 78 0 - 8.2-8.6 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 56 63 100 89 4.4-4.7 4.6/6695=48, 6683=43...(9) H LEU 20 - HA LYS 51 far 0 92 0 - 6.9-7.3 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 3.8-4.1 6695=100, 6706/1663=68...(9) 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 3.8-5.1 1801=100, 1.8/1663=100...(7) 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 3.2-4.3 1807=82, 1.8/1801=51...(8) Violated in 2 structures by 0.01 A. Peak 1664 from cnoeabs.peaks (4.04, 1.64, 31.95 ppm; 4.04 A increased from 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 48 + HB2 LYS 51 OK 100 100 100 100 3.3-3.8 1580=100, 1676/1.8=70...(11) HA PHE 74 - HB3 MET 76 far 0 92 0 - 5.1-5.4 HA ILE 33 - HB3 LYS 37 far 0 57 0 - 6.7-7.0 HA ALA 79 - HB3 MET 76 far 0 96 0 - 8.1-8.3 HA PHE 74 - HB3 LYS 37 far 0 53 0 - 9.2-9.8 HA ALA 61 - HB3 MET 76 far 0 62 0 - 9.4-10.2 HA2 GLY 32 - HB3 LYS 37 far 0 47 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1665 from cnoeabs.peaks (7.91, 1.64, 31.95 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.5-3.0 6650=100, 6651/1.8=85...(17) 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 3.0-3.0 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 47 78 75 79 2.0-4.2 3.9=36, 1.8/1723=19...(22) HD3 LYS 51 + HB2 LYS 51 OK 29 76 50 75 2.4-3.6 3.9=36, 1.8/1723=19...(19) 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 9 assignments used, quality = 1.00: * HG2 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 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 - 5.3-5.7 QG2 ILE 38 - HB3 MET 76 far 0 98 0 - 6.1-7.0 QD1 LEU 17 - HB3 LYS 37 far 0 30 0 - 6.6-7.1 QD2 LEU 20 - HB3 LYS 37 far 0 59 0 - 7.2-7.8 QD2 LEU 20 - HB2 LYS 51 far 0 100 0 - 7.8-8.2 QD2 LEU 20 - HB3 MET 76 far 0 98 0 - 8.9-9.6 QD1 ILE 22 - HB2 LYS 51 far 0 99 0 - 9.4-9.9 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 9 assignments used, quality = 1.00: * HG3 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 51 + HB2 LYS 51 OK 100 100 100 100 2.5-3.0 3.0=100 QG2 ILE 38 - HB3 LYS 37 far 0 59 0 - 5.3-5.7 QG2 ILE 38 - HB3 MET 76 far 0 98 0 - 6.1-7.0 QD1 LEU 17 - HB3 LYS 37 far 0 32 0 - 6.6-7.1 QD2 LEU 20 - HB3 LYS 37 far 0 59 0 - 7.2-7.8 QD2 LEU 20 - HB2 LYS 51 far 0 100 0 - 7.8-8.2 QD2 LEU 20 - HB3 MET 76 far 0 98 0 - 8.9-9.6 QD1 ILE 22 - HB2 LYS 51 far 0 100 0 - 9.4-9.9 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 9 assignments used, quality = 0.98: HB3 LYS 51 + HB2 LYS 51 OK 78 78 100 100 1.8-1.8 1.8=100 * HD2 LYS 51 + HB2 LYS 51 OK 63 100 75 83 2.0-4.2 3.9=40, 1.8/1723=21...(23) HD3 LYS 51 + HB2 LYS 51 OK 62 100 75 82 2.4-3.6 3.9=40, 1.8/1723=21...(23) HG2 LYS 37 + HB3 LYS 37 OK 34 35 100 98 2.5-3.0 3.0=89, 3.0/1241=31...(19) QG2 VAL 78 - HB3 MET 76 far 0 72 0 - 6.0-6.9 QG2 VAL 78 - HB3 LYS 37 far 0 38 0 - 6.6-7.1 QG2 THR 30 - HB3 LYS 37 far 0 39 0 - 8.2-8.9 QG2 VAL 78 - HB2 LYS 51 far 0 76 0 - 9.1-9.5 QG2 THR 30 - HB3 MET 76 far 0 74 0 - 9.5-10.3 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 9 assignments used, quality = 0.98: HB3 LYS 51 + HB2 LYS 51 OK 76 76 100 100 1.8-1.8 1.8=100 HD2 LYS 51 + HB2 LYS 51 OK 63 100 75 83 2.0-4.2 3.9=40, 1.8/1723=21...(23) * HD3 LYS 51 + HB2 LYS 51 OK 62 100 75 82 2.4-3.6 3.9=40, 1.8/1723=21...(23) HG2 LYS 37 + HB3 LYS 37 OK 36 36 100 98 2.5-3.0 3.0=89, 3.0/1241=31...(19) QG2 VAL 78 - HB3 MET 76 far 0 74 0 - 6.0-6.9 QG2 VAL 78 - HB3 LYS 37 far 0 39 0 - 6.6-7.1 QG2 THR 30 - HB3 LYS 37 far 0 41 0 - 8.2-8.9 QG2 VAL 78 - HB2 LYS 51 far 0 78 0 - 9.1-9.5 QG2 THR 30 - HB3 MET 76 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1675 from cnoeabs.peaks (8.20, 1.64, 31.95 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 52 + HB2 LYS 51 OK 100 100 100 100 2.5-2.7 6667=100, 6658/6650=63...(13) HE22 GLN 71 + HB3 LYS 37 OK 41 42 100 97 2.1-3.7 8689=59, 1.7/8687=29...(14) H VAL 53 - HB2 LYS 51 far 0 63 0 - 4.8-5.0 HE22 GLN 71 - HB3 MET 76 far 0 79 0 - 8.7-10.8 H LEU 20 - HB2 LYS 51 far 0 92 0 - 9.4-9.7 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 2 assignments used, quality = 1.00: * HA ALA 48 + HB3 LYS 51 OK 100 100 100 100 3.2-3.8 1580/1.8=85, 1581=83...(9) HB3 SER 24 - HB3 LYS 51 far 0 78 0 - 9.9-12.0 Violated in 0 structures by 0.00 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 2.1-2.6 6651=100, 6650/1.8=85...(14) H ILE 22 - HB3 LYS 51 far 0 90 0 - 9.5-10.1 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 2.4-2.7 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 - 7.3-7.7 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 4 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 2.3-3.0 3.0=100 QD2 LEU 20 - HB3 LYS 51 far 0 100 0 - 7.5-7.9 QD1 ILE 22 - HB3 LYS 51 far 0 99 0 - 8.1-8.6 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 4 assignments used, quality = 1.00: * HG3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.3-3.0 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 - 7.5-7.9 QD1 ILE 22 - HB3 LYS 51 far 0 100 0 - 8.1-8.6 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 3 assignments used, quality = 1.00: HE3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.3-4.7 4.9=100 * HE2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.6-5.4 4.9=100 HB3 ASP 85 - HB3 LYS 51 far 0 96 0 - 9.8-22.9 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 3 assignments used, quality = 1.00: * HE3 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.3-4.7 4.9=100 HE2 LYS 51 + HB3 LYS 51 OK 100 100 100 100 2.6-5.4 4.9=100 HB3 ASP 85 - HB3 LYS 51 far 0 97 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (8.20, 1.32, 31.95 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 52 + HB3 LYS 51 OK 100 100 100 100 3.5-3.9 4.4=100 H VAL 53 - HB3 LYS 51 far 0 63 0 - 5.5-5.8 H LEU 20 - HB3 LYS 51 far 0 92 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 1688 from cnoeabs.peaks (7.91, 0.76, 24.64 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 51 + HG2 LYS 51 OK 100 100 100 100 4.1-4.4 6651/3.0=84, 6650/3.0=83...(20) H LYS 51 + HG3 LYS 51 OK 100 100 100 100 4.1-4.7 6651/3.0=84, 6650/3.0=83...(20) H LYS 51 - QD2 LEU 20 far 0 67 0 - 6.1-6.5 H ILE 22 - QD2 LEU 20 far 0 55 0 - 6.3-6.7 H ILE 22 - HG2 LYS 51 far 0 90 0 - 8.6-10.9 H ILE 22 - HG3 LYS 51 far 0 90 0 - 9.0-11.3 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 2.1-3.2 4.0=100 HA LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.8 4.0=100 HA LYS 51 - QD2 LEU 20 far 0 67 0 - 5.7-6.3 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 14 assignments used, quality = 1.00: * HB2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 51 + HG3 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 22 55 65 61 3.9-4.4 3.0/1297=27, ~7421=26...(6) HD2 LYS 21 - QD2 LEU 20 far 0 64 0 - 4.7-6.3 HD3 LYS 21 - QD2 LEU 20 far 0 64 0 - 5.1-7.4 HD3 LYS 37 - QD2 LEU 20 far 0 42 0 - 6.8-7.7 HB3 LYS 37 - QD2 LEU 20 far 0 33 0 - 7.2-7.8 HG LEU 20 - HG2 LYS 51 far 0 93 0 - 7.5-8.9 HB2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.8-8.2 HG LEU 20 - HG3 LYS 51 far 0 93 0 - 7.8-9.7 HG12 ILE 22 - QD2 LEU 20 far 0 40 0 - 8.1-8.6 HB3 MET 76 - QD2 LEU 20 far 0 64 0 - 8.9-9.6 HG12 ILE 22 - HG2 LYS 51 far 0 71 0 - 9.7-12.2 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 2.3-3.0 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 2.3-3.0 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 2.3-3.0 3.0=100 HB3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.5-7.9 HD3 LYS 51 - QD2 LEU 20 far 0 43 0 - 7.5-10.0 HD2 LYS 51 - QD2 LEU 20 far 0 45 0 - 8.4-9.9 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 HD3 LYS 51 + HG2 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 2.3-3.0 3.0=100 HD3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-3.0 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 2.3-3.0 3.0=100 QG2 VAL 78 + QD2 LEU 20 OK 28 43 100 65 3.3-3.7 8858=31, 8857/8233=16...(13) HB3 LYS 51 - QD2 LEU 20 far 0 45 0 - 7.5-7.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.5-10.0 QG2 THR 30 - QD2 LEU 20 far 0 45 0 - 7.7-8.4 HG2 LYS 37 - QD2 LEU 20 far 0 40 0 - 8.3-9.2 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.4-9.9 QG2 VAL 78 - HG2 LYS 51 far 0 76 0 - 9.8-10.9 QG2 VAL 78 - HG3 LYS 51 far 0 76 0 - 9.9-11.2 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 HD2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 51 + HG3 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 2.3-3.0 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 2.3-3.0 3.0=100 QG2 VAL 78 + QD2 LEU 20 OK 30 45 100 66 3.3-3.7 8858=32, 8857/8233=17...(13) HB3 LYS 51 - QD2 LEU 20 far 0 43 0 - 7.5-7.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.5-10.0 QG2 THR 30 - QD2 LEU 20 far 0 47 0 - 7.7-8.4 HG2 LYS 37 - QD2 LEU 20 far 0 42 0 - 8.3-9.2 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.4-9.9 QG2 VAL 78 - HG2 LYS 51 far 0 78 0 - 9.8-10.9 QG2 VAL 78 - HG3 LYS 51 far 0 78 0 - 9.9-11.2 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 2.0-4.2 3.7=100 HE2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.0-4.1 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.1-4.2 3.7=100 HE3 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-4.2 3.7=100 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.5-8.4 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.5-11.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 9.1-11.1 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 2.1-4.2 3.7=100 HE2 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 2.0-4.1 3.7=100 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.5-8.4 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.5-11.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1698 from cnoeabs.peaks (8.20, 0.76, 24.64 ppm; 5.06 A): 4 out of 11 assignments used, quality = 1.00: * H GLY 52 + HG2 LYS 51 OK 100 100 100 100 3.6-5.2 6667/3.0=91, 6668/3.0=70...(12) H GLY 52 + HG3 LYS 51 OK 100 100 100 100 4.3-5.2 6667/3.0=91, 6668/3.0=70...(13) H LEU 20 + QD2 LEU 20 OK 56 56 100 100 4.1-4.2 4.7=100 H VAL 53 + QD2 LEU 20 OK 32 35 100 93 5.0-5.4 4.6/8268=54, 4.0/8233=41...(9) H VAL 53 - HG2 LYS 51 far 3 63 5 - 5.4-7.1 H VAL 53 - HG3 LYS 51 far 0 63 0 - 6.0-7.2 H GLY 52 - QD2 LEU 20 far 0 67 0 - 6.5-6.9 HE22 GLN 71 - QD2 LEU 20 far 0 49 0 - 6.9-8.7 H LEU 20 - HG2 LYS 51 far 0 92 0 - 8.2-10.0 H LEU 20 - HG3 LYS 51 far 0 92 0 - 8.7-10.5 H THR 30 - QD2 LEU 20 far 0 55 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (7.91, 0.76, 24.64 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 51 + HG3 LYS 51 OK 100 100 100 100 4.1-4.7 6651/3.0=84, 6650/3.0=83...(20) H LYS 51 + HG2 LYS 51 OK 100 100 100 100 4.1-4.4 6651/3.0=84, 6650/3.0=83...(20) H LYS 51 - QD2 LEU 20 far 0 67 0 - 6.1-6.5 H ILE 22 - QD2 LEU 20 far 0 55 0 - 6.3-6.7 H ILE 22 - HG2 LYS 51 far 0 90 0 - 8.6-10.9 H ILE 22 - HG3 LYS 51 far 0 90 0 - 9.0-11.3 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 2.2-3.8 4.0=100 HA LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.1-3.2 4.0=100 HA LYS 51 - QD2 LEU 20 far 0 67 0 - 5.7-6.3 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 14 assignments used, quality = 1.00: * HB2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.5-3.0 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 22 55 65 61 3.9-4.4 3.0/1297=27, ~7421=26...(6) HD2 LYS 21 - QD2 LEU 20 far 0 64 0 - 4.7-6.3 HD3 LYS 21 - QD2 LEU 20 far 0 64 0 - 5.1-7.4 HD3 LYS 37 - QD2 LEU 20 far 0 42 0 - 6.8-7.7 HB3 LYS 37 - QD2 LEU 20 far 0 33 0 - 7.2-7.8 HG LEU 20 - HG2 LYS 51 far 0 93 0 - 7.5-8.9 HB2 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.8-8.2 HG LEU 20 - HG3 LYS 51 far 0 93 0 - 7.8-9.7 HG12 ILE 22 - QD2 LEU 20 far 0 40 0 - 8.1-8.6 HB3 MET 76 - QD2 LEU 20 far 0 64 0 - 8.9-9.6 HG12 ILE 22 - HG2 LYS 51 far 0 71 0 - 9.7-12.2 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 2.3-3.0 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 2.3-3.0 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 2.3-3.0 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 - 7.5-7.9 HD3 LYS 51 - QD2 LEU 20 far 0 43 0 - 7.5-10.0 HD2 LYS 51 - QD2 LEU 20 far 0 45 0 - 8.4-9.9 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 2.3-3.0 3.0=100 HD2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 51 + HG3 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 2.3-3.0 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 28 43 100 65 3.3-3.7 8858=31, 8857/8233=17...(13) HB3 LYS 51 - QD2 LEU 20 far 0 45 0 - 7.5-7.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.5-10.0 QG2 THR 30 - QD2 LEU 20 far 0 45 0 - 7.7-8.4 HG2 LYS 37 - QD2 LEU 20 far 0 40 0 - 8.3-9.2 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.4-9.9 QG2 VAL 78 - HG2 LYS 51 far 0 76 0 - 9.8-10.9 QG2 VAL 78 - HG3 LYS 51 far 0 76 0 - 9.9-11.2 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 2.3-3.0 3.0=100 HD3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 51 + HG3 LYS 51 OK 100 100 100 100 2.3-3.0 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 2.3-3.0 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 30 45 100 66 3.3-3.7 8858=32, 8857/8233=17...(13) HB3 LYS 51 - QD2 LEU 20 far 0 43 0 - 7.5-7.9 HD3 LYS 51 - QD2 LEU 20 far 0 67 0 - 7.5-10.0 QG2 THR 30 - QD2 LEU 20 far 0 47 0 - 7.7-8.4 HG2 LYS 37 - QD2 LEU 20 far 0 42 0 - 8.3-9.2 HD2 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.4-9.9 QG2 VAL 78 - HG2 LYS 51 far 0 78 0 - 9.8-10.9 QG2 VAL 78 - HG3 LYS 51 far 0 78 0 - 9.9-11.2 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 2.0-4.1 3.7=100 HE2 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 HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.5-8.4 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.5-11.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 9.1-11.1 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 + 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 2.0-4.1 3.7=100 HE3 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 51 + HG2 LYS 51 OK 100 100 100 100 2.0-4.2 3.7=100 HG3 MET 82 - QD2 LEU 20 far 0 64 0 - 7.5-8.4 HE3 LYS 51 - QD2 LEU 20 far 0 67 0 - 8.5-11.3 HE2 LYS 51 - QD2 LEU 20 far 0 67 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (8.20, 0.76, 24.64 ppm; 5.06 A): 4 out of 11 assignments used, quality = 1.00: * H GLY 52 + HG3 LYS 51 OK 100 100 100 100 4.3-5.2 6667/3.0=91, 6668/3.0=70...(13) H GLY 52 + HG2 LYS 51 OK 100 100 100 100 3.6-5.2 6667/3.0=91, 6668/3.0=70...(12) H LEU 20 + QD2 LEU 20 OK 56 56 100 100 4.1-4.2 4.7=100 H VAL 53 + QD2 LEU 20 OK 32 35 100 93 5.0-5.4 4.6/8268=54, 4.0/8233=41...(9) H VAL 53 - HG2 LYS 51 far 3 63 5 - 5.4-7.1 H VAL 53 - HG3 LYS 51 far 0 63 0 - 6.0-7.2 H GLY 52 - QD2 LEU 20 far 0 67 0 - 6.5-6.9 HE22 GLN 71 - QD2 LEU 20 far 0 48 0 - 6.9-8.7 H LEU 20 - HG2 LYS 51 far 0 92 0 - 8.2-10.0 H LEU 20 - HG3 LYS 51 far 0 92 0 - 8.7-10.5 H THR 30 - QD2 LEU 20 far 0 55 0 - 8.9-9.5 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 + HD3 LYS 51 OK 100 100 100 100 4.1-5.9 6651/3.9=94, 6650/3.9=93...(17) * H LYS 51 + HD2 LYS 51 OK 100 100 100 100 4.7-5.6 6651/3.9=94, 6650/3.9=93...(17) H ILE 22 - HD3 LYS 51 far 0 90 0 - 8.4-12.4 H ILE 22 - HD2 LYS 51 far 0 90 0 - 9.6-12.3 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 2.1-4.7 5.3=93, 1655/3.0=46...(32) * HA LYS 51 + HD2 LYS 51 OK 100 100 100 100 3.4-4.5 5.3=93, 1655/3.0=46...(32) 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 5 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=25...(24) HB2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.4-3.6 3.9=98, 1668/1.8=26...(24) HG LEU 20 - HD3 LYS 51 far 0 93 0 - 7.6-10.5 HG LEU 20 - HD2 LYS 51 far 0 93 0 - 9.0-10.2 HG12 ILE 22 - HD3 LYS 51 far 0 71 0 - 9.6-13.4 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 HG2 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 2.3-3.0 3.0=100 HG3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 ILE 22 - HD3 LYS 51 far 0 99 0 - 7.1-10.4 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.5-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 99 0 - 7.6-10.5 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 8.4-9.9 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 2.3-3.0 3.0=100 HG2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 51 + HD3 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 - 7.1-10.4 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.5-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 100 0 - 7.6-10.5 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 8.4-9.9 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 HE3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.5-3.0 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 2.5-3.0 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.3-3.0 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 3.7-6.5 6667/3.9=98, 6668/3.9=78...(10) H GLY 52 + HD3 LYS 51 OK 100 100 100 100 3.8-6.1 6667/3.9=98, 6668/3.9=78...(9) H VAL 53 + HD2 LYS 51 OK 31 63 60 82 5.6-8.5 6683/5.3=43, 4.6/6672=31...(5) H VAL 53 + HD3 LYS 51 OK 21 63 45 74 5.5-8.0 6683/5.3=43, 6659/6.2=26...(4) H LEU 20 - HD3 LYS 51 far 0 92 0 - 8.1-11.5 H LEU 20 - HD2 LYS 51 far 0 92 0 - 9.7-11.3 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 4.1-5.9 6651/3.9=93, 6650/3.9=92...(17) H LYS 51 + HD2 LYS 51 OK 100 100 100 100 4.7-5.6 6651/3.9=93, 6650/3.9=92...(17) H ILE 22 - HD3 LYS 51 far 0 90 0 - 8.4-12.4 H ILE 22 - HD2 LYS 51 far 0 90 0 - 9.6-12.3 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 2.1-4.7 5.3=96, 1655/3.0=46...(32) HA LYS 51 + HD2 LYS 51 OK 100 100 100 100 3.4-4.5 5.3=96, 1655/3.0=46...(32) 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 5 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=24...(24) * HB2 LYS 51 + HD3 LYS 51 OK 99 100 100 99 2.4-3.6 3.9=89, 1668/1.8=25...(24) HG LEU 20 - HD3 LYS 51 far 0 93 0 - 7.6-10.5 HG LEU 20 - HD2 LYS 51 far 0 93 0 - 9.0-10.2 HG12 ILE 22 - HD3 LYS 51 far 0 71 0 - 9.6-13.4 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 HG2 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 51 + HD3 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 2.3-3.0 3.0=100 QD1 ILE 22 - HD3 LYS 51 far 0 99 0 - 7.1-10.4 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.5-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 99 0 - 7.6-10.5 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 8.4-9.9 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 2.3-3.0 3.0=100 HG2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.3-3.0 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 - 7.1-10.4 QD2 LEU 20 - HD3 LYS 51 far 0 100 0 - 7.5-10.0 QD1 ILE 22 - HD2 LYS 51 far 0 100 0 - 7.6-10.5 QD2 LEU 20 - HD2 LYS 51 far 0 100 0 - 8.4-9.9 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 2.3-3.0 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 2.5-3.0 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 2.5-3.0 3.0=100 HE3 LYS 51 + HD2 LYS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 51 + HD3 LYS 51 OK 100 100 100 100 2.3-3.0 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; 6.50 A increased from 5.66 A): 2 out of 3 assignments used, quality = 1.00: H LYS 51 + HE3 LYS 51 OK 100 100 100 100 4.3-6.9 6651/4.9=93, 6650/4.9=92...(14) * H LYS 51 + HE2 LYS 51 OK 100 100 100 100 4.6-6.7 6651/4.9=93, 6650/4.9=92...(14) H ILE 22 - HE3 LYS 51 far 0 90 0 - 9.1-12.9 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 + HE2 LYS 51 OK 100 100 100 100 3.0-4.6 4.9=87, 1723/3.0=40...(24) HB2 LYS 51 + HE3 LYS 51 OK 100 100 100 100 2.5-5.2 4.9=87, 1723/3.0=40...(20) HG LEU 20 - HE3 LYS 51 far 0 93 0 - 8.8-11.8 HG12 ILE 22 - HE3 LYS 51 far 0 71 0 - 9.7-13.9 HG LEU 20 - HE2 LYS 51 far 0 93 0 - 9.8-11.7 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: 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 2.3-3.0 3.0=100 HD3 LYS 51 + HE3 LYS 51 OK 76 76 100 100 2.5-3.0 3.0=100 HB3 LYS 51 + HE3 LYS 51 OK 30 100 35 85 2.3-4.7 4.9=24, 1.8/1734=14...(23) * HB3 LYS 51 + HE2 LYS 51 OK 21 100 25 85 2.6-5.4 4.9=24, 1.8/1734=14...(23) Violated in 0 structures by 0.00 A. Peak 1736 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.48 A increased from 3.27 A): 4 out of 8 assignments used, quality = 1.00: HG3 LYS 51 + HE3 LYS 51 OK 92 100 95 97 2.3-4.2 3.7=80, 3.0/1734=18...(24) * HG2 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.2 3.7=80, 3.0/1734=18...(23) HG3 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.1 3.7=80, 3.0/1734=18...(23) HG2 LYS 51 + HE3 LYS 51 OK 87 100 90 97 2.1-4.2 3.7=80, 3.0/1734=18...(24) QD1 ILE 22 - HE3 LYS 51 far 0 99 0 - 7.4-11.0 QD1 ILE 22 - HE2 LYS 51 far 0 99 0 - 8.4-10.4 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 8.5-11.3 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.48 A increased from 3.27 A): 4 out of 8 assignments used, quality = 1.00: HG3 LYS 51 + HE3 LYS 51 OK 92 100 95 97 2.3-4.2 3.7=80, 3.0/1734=18...(24) HG2 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.2 3.7=80, 3.0/1734=18...(23) * HG3 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.1 3.7=80, 3.0/1734=18...(23) HG2 LYS 51 + HE3 LYS 51 OK 87 100 90 97 2.1-4.2 3.7=80, 3.0/1734=18...(24) QD1 ILE 22 - HE3 LYS 51 far 0 100 0 - 7.4-11.0 QD1 ILE 22 - HE2 LYS 51 far 0 100 0 - 8.4-10.4 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 8.5-11.3 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1738 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 5 out of 6 assignments used, quality = 1.00: HD3 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.3-3.0 3.0=95, 3.9/1734=10...(12) * HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.9/1734=10...(12) HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.9/1734=10...(12) HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.5-3.0 3.0=95, 3.9/1734=10...(12) HB3 LYS 51 + HE3 LYS 51 OK 23 78 35 83 2.3-4.7 4.9=22, 1.8/1734=12...(23) HB3 LYS 51 - HE2 LYS 51 poor 16 78 20 - 2.6-5.4 Violated in 0 structures by 0.00 A. Peak 1739 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 5 out of 6 assignments used, quality = 1.00: * HD3 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.3-3.0 3.0=95, 3.9/1734=10...(12) HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.9/1734=10...(12) HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.5-3.0 3.0=95, 3.9/1734=10...(12) HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.9/1734=10...(12) HB3 LYS 51 + HE3 LYS 51 OK 22 76 35 82 2.3-4.7 4.9=22, 1.8/1734=12...(22) HB3 LYS 51 - HE2 LYS 51 poor 15 76 20 - 2.6-5.4 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; 6.50 A increased from 5.66 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 51 + HE3 LYS 51 OK 100 100 100 100 4.3-6.9 6651/4.9=93, 6650/4.9=92...(14) H LYS 51 + HE2 LYS 51 OK 100 100 100 100 4.6-6.7 6651/4.9=93, 6650/4.9=92...(14) H ILE 22 - HE3 LYS 51 far 0 90 0 - 9.1-12.9 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 + HE2 LYS 51 OK 100 100 100 100 3.0-4.6 4.9=87, 1723/3.0=40...(24) * HB2 LYS 51 + HE3 LYS 51 OK 100 100 100 100 2.5-5.2 4.9=87, 1723/3.0=40...(20) HG LEU 20 - HE3 LYS 51 far 0 93 0 - 8.8-11.8 HG12 ILE 22 - HE3 LYS 51 far 0 71 0 - 9.7-13.9 HG LEU 20 - HE2 LYS 51 far 0 93 0 - 9.8-11.7 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: 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 2.5-3.0 3.0=100 HD3 LYS 51 + HE2 LYS 51 OK 76 76 100 100 2.3-3.0 3.0=100 * HB3 LYS 51 + HE3 LYS 51 OK 30 100 35 85 2.3-4.7 4.9=24, 1.8/1745=14...(23) HB3 LYS 51 + HE2 LYS 51 OK 21 100 25 85 2.6-5.4 4.9=24, 1.8/1745=14...(23) Violated in 0 structures by 0.00 A. Peak 1747 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.48 A increased from 3.27 A): 4 out of 8 assignments used, quality = 1.00: HG3 LYS 51 + HE3 LYS 51 OK 92 100 95 97 2.3-4.2 3.7=80, 3.0/1745=18...(24) HG2 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.2 3.7=80, 3.0/1745=18...(23) HG3 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.1 3.7=80, 3.0/1745=18...(23) * HG2 LYS 51 + HE3 LYS 51 OK 87 100 90 97 2.1-4.2 3.7=80, 3.0/1745=18...(24) QD1 ILE 22 - HE3 LYS 51 far 0 99 0 - 7.4-11.0 QD1 ILE 22 - HE2 LYS 51 far 0 99 0 - 8.4-10.4 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 8.5-11.3 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1748 from cnoeabs.peaks (0.76, 2.71, 41.80 ppm; 3.48 A increased from 3.27 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 51 + HE3 LYS 51 OK 92 100 95 97 2.3-4.2 3.7=80, 3.0/1745=18...(24) HG3 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.1 3.7=80, 3.0/1745=18...(23) HG2 LYS 51 + HE2 LYS 51 OK 92 100 95 97 2.0-4.2 3.7=80, 3.0/1745=18...(23) HG2 LYS 51 + HE3 LYS 51 OK 87 100 90 97 2.1-4.2 3.7=80, 3.0/1745=18...(24) QD1 ILE 22 - HE3 LYS 51 far 0 100 0 - 7.4-11.0 QD1 ILE 22 - HE2 LYS 51 far 0 100 0 - 8.4-10.4 QD2 LEU 20 - HE3 LYS 51 far 0 100 0 - 8.5-11.3 QD2 LEU 20 - HE2 LYS 51 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 5 out of 6 assignments used, quality = 1.00: HD3 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.3-3.0 3.0=95, 3.9/1745=10...(12) HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.9/1745=10...(12) * HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.9/1745=10...(12) HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.5-3.0 3.0=95, 3.9/1745=10...(12) HB3 LYS 51 + HE3 LYS 51 OK 23 78 35 83 2.3-4.7 4.9=22, 1.8/1745=12...(23) HB3 LYS 51 - HE2 LYS 51 poor 16 78 20 - 2.6-5.4 Violated in 0 structures by 0.00 A. Peak 1750 from cnoeabs.peaks (1.30, 2.71, 41.80 ppm; 2.94 A): 5 out of 6 assignments used, quality = 1.00: HD3 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.3-3.0 3.0=95, 3.9/1745=10...(12) HD2 LYS 51 + HE2 LYS 51 OK 97 100 100 97 2.4-3.0 3.0=95, 3.9/1745=10...(12) * HD3 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.5-3.0 3.0=95, 3.9/1745=10...(12) HD2 LYS 51 + HE3 LYS 51 OK 97 100 100 97 2.2-3.0 3.0=95, 3.9/1745=10...(12) HB3 LYS 51 + HE3 LYS 51 OK 22 76 35 82 2.3-4.7 4.9=22, 1.8/1745=12...(22) HB3 LYS 51 - HE2 LYS 51 poor 15 76 20 - 2.6-5.4 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 2 assignments used, quality = 1.00: * H GLY 52 + HA2 GLY 52 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 53 + HA2 GLY 52 OK 63 63 100 100 3.5-3.5 3.6=100 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 3 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 - 5.3-5.5 HB3 SER 86 - HA2 GLY 52 far 0 92 0 - 9.8-21.5 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 3 assignments used, quality = 1.00: * H VAL 53 + HA2 GLY 52 OK 100 100 100 100 3.5-3.5 3.6=100 H GLY 52 + HA2 GLY 52 OK 63 63 100 100 2.9-2.9 3.0=100 H HIS 23 - HA2 GLY 52 far 0 57 0 - 9.9-10.8 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 3.3-3.6 6711=100, 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 2 assignments used, quality = 0.98: * HB THR 55 + HA2 GLY 52 OK 98 100 100 98 2.7-2.8 1765/1.8=73...(8) HA ALA 77 - HA2 GLY 52 far 0 98 0 - 8.1-8.6 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 2.3-2.3 3.0=100 H VAL 53 + HA3 GLY 52 OK 63 63 100 100 2.8-2.9 3.6=100 H LYS 84 - HA3 GLY 52 far 0 100 0 - 8.8-12.7 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 - 6.5-6.9 HA LEU 20 - HA3 GLY 52 far 0 90 0 - 9.2-9.5 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 3 assignments used, quality = 1.00: * H VAL 53 + HA3 GLY 52 OK 100 100 100 100 2.8-2.9 3.6=100 H GLY 52 + HA3 GLY 52 OK 63 63 100 100 2.3-2.3 3.0=100 H LYS 84 - HA3 GLY 52 far 0 63 0 - 8.8-12.7 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 4.6-4.8 6711/1.8=96...(7) Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (4.20, 3.81, 46.61 ppm; 4.44 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.95: * HB THR 55 + HA3 GLY 52 OK 95 100 100 95 4.2-4.3 1759/1.8=82...(5) HA ALA 77 - HA3 GLY 52 far 0 98 0 - 7.7-8.2 HA SER 86 - HA3 GLY 52 far 0 92 0 - 8.6-18.7 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (8.17, 3.57, 66.65 ppm; 3.98 A): 1 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 far 0 63 0 - 5.1-5.2 H LYS 84 - HA VAL 53 far 0 63 0 - 8.9-12.0 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 0 65 0 - 5.9-8.1 HB2 GLU 49 - HA VAL 53 far 0 95 0 - 6.1-6.8 HG2 MET 82 - HA VAL 53 far 0 92 0 - 6.3-8.3 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 3 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.1-2.1 3.2=98, 6689/3.0=50...(18) QG2 THR 55 - HA VAL 53 far 0 99 0 - 6.2-6.5 HG3 ARG 16 - HA VAL 53 far 0 68 0 - 9.7-13.0 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 2.6-2.7 3.2=100 QG2 VAL 50 - HA VAL 53 far 0 71 0 - 6.5-6.7 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 3.4-3.8 6727=100, 6746/6742=59...(14) 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 7 assignments used, quality = 1.00: * HB2 GLU 56 + HA VAL 53 OK 100 100 100 100 2.7-2.9 1.8/1774=60, 1841=54...(14) HB VAL 81 + HA VAL 53 OK 95 96 100 100 3.7-4.0 2.1/8903=80, 8902/3.2=51...(14) QE MET 42 + HA VAL 53 OK 94 96 100 99 4.2-4.4 8019/1769=69...(12) HB3 LYS 80 - HA VAL 53 far 0 76 0 - 5.7-6.1 QE MET 82 - HA VAL 53 far 0 100 0 - 7.6-8.5 QE MET 59 - HA VAL 53 far 0 92 0 - 9.2-9.5 HB2 MET 59 - HA VAL 53 far 0 85 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.84, 3.57, 66.65 ppm; 4.54 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HA VAL 53 OK 100 100 100 100 4.3-4.4 1849=84, 8318/8206=74...(14) Violated in 0 structures by 0.00 A. Peak 1775 from cnoeabs.peaks (3.43, 2.47, 31.35 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 50 + HB VAL 53 OK 99 100 100 99 2.1-2.4 1629=61, 6681/6688=55...(15) HA VAL 78 - HB VAL 53 far 5 99 5 - 4.5-4.7 HD3 PRO 43 - HB VAL 53 far 0 100 0 - 9.8-10.6 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 2.2-2.3 6688=100, 6689/2.1=64...(17) HE22 GLN 71 + HG3 GLN 71 OK 76 91 95 88 2.1-3.9 3.5=80, 8709/8701=19...(6) H GLY 52 - HB VAL 53 far 0 63 0 - 4.4-4.5 H HIS 23 - HB VAL 53 far 0 57 0 - 8.5-9.3 H THR 30 - HG3 GLN 71 far 0 87 0 - 8.6-9.4 H SER 24 - HB VAL 53 far 0 100 0 - 9.1-10.2 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 HG3 ARG 16 - HB VAL 53 far 0 68 0 - 6.9-10.2 QG2 THR 55 - HB VAL 53 far 0 99 0 - 7.6-7.8 QG2 VAL 53 - HG3 GLN 71 far 0 94 0 - 9.5-11.3 HB2 LEU 17 - HB VAL 53 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1780 from cnoeabs.peaks (1.09, 2.47, 31.35 ppm; 3.28 A): 1 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 far 0 71 0 - 4.0-4.3 HG12 ILE 33 - HG3 GLN 71 far 0 73 0 - 4.2-5.4 QG1 VAL 53 - HG3 GLN 71 far 0 94 0 - 7.8-9.7 HG13 ILE 19 - HB VAL 53 far 0 95 0 - 9.3-9.9 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 2.6-3.0 4.5=85, 6703/2.1=75...(15) H ALA 45 - HB VAL 53 far 0 90 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (8.17, 1.16, 24.25 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.6-2.8 6689=100, 6688/2.1=80...(19) H GLY 52 - QG2 VAL 53 far 0 63 0 - 4.4-4.7 H LYS 84 - QG2 VAL 53 far 0 63 0 - 6.7-9.3 H HIS 23 - QG2 VAL 53 far 0 57 0 - 9.1-9.8 HE22 GLN 71 - QG2 VAL 53 far 0 99 0 - 9.3-11.0 H SER 24 - QG2 VAL 53 far 0 100 0 - 9.5-10.4 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 2.1-2.1 3.2=100 HA GLU 13 - QG2 VAL 53 far 0 100 0 - 9.6-10.5 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 HB2 GLU 49 + QG2 VAL 53 OK 63 95 95 70 3.1-4.1 3.0/8123=27...(9) HG2 MET 82 + QG2 VAL 53 OK 48 92 75 70 3.5-5.0 8850/8217=24...(10) HG CYS 54 - QG2 VAL 53 far 0 65 0 - 5.4-8.0 HG3 GLN 71 - QG2 VAL 53 far 0 100 0 - 9.5-11.3 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): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 50 - QG2 VAL 53 far 0 71 0 - 4.0-4.4 HG13 ILE 19 - QG2 VAL 53 far 0 95 0 - 9.3-9.9 HG12 ILE 33 - QG2 VAL 53 far 0 83 0 - 9.7-10.4 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 4.0-4.2 4.3=100 H ALA 45 - QG2 VAL 53 far 0 90 0 - 7.3-7.8 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 6 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 100 100 3.6-3.7 4.0=100 H GLY 52 - QG1 VAL 53 far 0 63 0 - 5.5-5.6 H SER 24 - QG1 VAL 53 far 0 100 0 - 7.4-8.1 H HIS 23 - QG1 VAL 53 far 0 57 0 - 7.4-8.0 HE22 GLN 71 - QG1 VAL 53 far 0 99 0 - 7.7-9.4 H LYS 84 - QG1 VAL 53 far 0 63 0 - 9.1-11.7 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 2.6-2.7 3.2=100 HA GLU 13 - QG1 VAL 53 far 0 100 0 - 9.3-10.1 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 poor 16 65 25 - 3.0-6.2 HG2 MET 82 - QG1 VAL 53 far 0 92 0 - 5.5-6.7 HB2 GLU 49 - QG1 VAL 53 far 0 95 0 - 5.5-6.6 HG3 GLN 71 - QG1 VAL 53 far 0 100 0 - 7.8-9.7 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 2.0-2.1 2.1=100 HG3 ARG 16 - QG1 VAL 53 far 0 68 0 - 6.0-8.7 QG2 THR 55 - QG1 VAL 53 far 0 99 0 - 6.6-6.9 HB2 LEU 17 - QG1 VAL 53 far 0 98 0 - 7.6-8.0 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 2.6-3.1 4.3=100 H ALA 45 - QG1 VAL 53 far 0 90 0 - 8.8-9.3 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 2.8-2.9 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 2 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 - 7.4-7.9 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 - 8.7-9.4 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 2 assignments used, quality = 1.00: * H ALA 57 + HA CYS 54 OK 100 100 100 100 3.7-3.8 6743=94, 2.9/1800=83...(11) H VAL 81 - HA CYS 54 far 0 83 0 - 9.2-9.6 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 2.9-3.2 1878=76, 7582/7556=49...(11) Violated in 0 structures by 0.00 A. Peak 1801 from cnoeabs.peaks (3.52, 2.91, 26.64 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 51 + HB2 CYS 54 OK 100 100 100 100 3.8-5.1 1663/1.8=97, 6695/3.9=69...(7) Violated in 0 structures by 0.00 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 2.8-3.6 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 - 7.6-10.2 HA GLU 49 - HB2 CYS 54 far 0 100 0 - 9.0-10.2 HA ARG 16 - HB2 CYS 54 far 0 73 0 - 9.8-12.1 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 2.5-4.1 4.3=100 H ILE 22 - HB2 CYS 54 far 0 78 0 - 6.7-8.2 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 3.2-4.3 1663=100, 1801/1.8=61...(8) 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 2.1-2.6 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 - 7.5-9.5 HA GLU 49 - HB3 CYS 54 far 0 100 0 - 8.2-8.9 HA ARG 16 - HB3 CYS 54 far 0 73 0 - 9.4-10.9 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 1 assignment used, quality = 1.00: * HB2 CYS 54 + HB3 CYS 54 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.6-4.0 6718=100, 6717/1.8=77...(10) H ILE 22 - HB3 CYS 54 far 0 78 0 - 7.0-8.0 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 - 8.7-9.0 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 2.2-2.4 1827=100, 6733/3.6=32...(8) QG2 VAL 53 - HA THR 55 far 0 99 0 - 7.5-7.8 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 3.5-3.5 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 = 0.96: * H GLY 58 + HA THR 55 OK 96 100 100 96 3.6-3.6 6759/3.6=61...(5) 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 97 100 100 97 2.7-2.8 1759=70, 1.8/1765=57...(8) HA GLU 56 + HB THR 55 OK 96 99 100 97 4.1-4.3 3.0/6732=66, 8305=50...(9) HA LEU 20 - HB THR 55 far 0 90 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (3.81, 4.20, 68.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.97: HA THR 55 + HB THR 55 OK 97 97 100 100 3.0-3.0 3.0=100 ! HA3 GLY 52 - HB THR 55 far 0 100 0 - 4.2-4.3 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 2.5-2.6 6720=100, 6722/6732=49...(7) Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (3.82, 4.20, 68.53 ppm; 3.42 A): 1 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 far 0 97 0 - 4.2-4.3 HA3 GLY 58 - HB THR 55 far 0 81 0 - 6.5-6.6 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 - 6.4-6.7 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 2.6-2.8 6732=100, 6733/2.1=57...(9) 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 3.8-3.8 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 2.2-2.4 1816=90, 3.6/6733=30...(8) HA3 GLY 58 - QG2 THR 55 far 0 81 0 - 4.3-4.4 HA3 GLY 52 - QG2 THR 55 far 0 97 0 - 5.3-5.4 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 2 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 - 7.6-7.9 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 3.4-3.7 4.0=100 H ARG 63 - QG2 THR 55 far 0 100 0 - 8.5-8.8 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 2.8-2.8 3.0=100 H ARG 63 - HA GLU 56 far 0 100 0 - 8.6-8.7 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): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 59 - HA GLU 56 far 0 85 0 - 4.3-4.4 QE MET 59 - HA GLU 56 far 0 92 0 - 4.8-4.8 HB2 PRO 43 - HA GLU 40 far 0 64 0 - 5.9-8.0 HB3 LYS 80 - HA GLU 56 far 0 76 0 - 6.3-6.8 QE MET 42 - HA GLU 40 far 0 62 0 - 6.7-7.1 HB3 ARG 36 - HA GLU 40 far 0 69 0 - 7.8-8.6 QE MET 82 - HA GLU 40 far 0 70 0 - 7.9-9.0 HB VAL 81 - HA GLU 56 far 0 96 0 - 8.1-8.4 HG3 PRO 11 - HA GLU 40 far 0 38 0 - 8.2-9.2 QE MET 42 - HA GLU 56 far 0 96 0 - 8.7-9.1 HB VAL 69 - HA GLU 56 far 0 81 0 - 9.8-10.3 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 3 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.6-2.7 3.0=100 HG2 ARG 63 - HA GLU 56 far 0 83 0 - 8.1-10.5 HB2 ARG 36 - HA GLU 40 far 0 67 0 - 8.4-8.7 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 2.9-3.0 3.9=82, 6737/3.0=55...(11) HB3 MET 42 - HA GLU 40 far 0 47 0 - 4.5-6.7 HB2 ARG 16 - HA GLU 40 far 0 35 0 - 6.5-8.0 HB VAL 78 - HA GLU 40 far 0 44 0 - 8.2-8.6 HG3 GLU 49 - HA GLU 40 far 0 56 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (2.04, 3.88, 58.32 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.99: * HG3 GLU 56 + HA GLU 56 OK 96 100 100 96 3.6-3.6 1.8/1835=55, 3.9=52...(10) 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 - 5.2-5.7 HG2 PRO 43 - HA GLU 40 far 0 47 0 - 6.0-8.2 HB2 LYS 80 - HA GLU 56 far 0 99 0 - 7.5-8.0 HB3 MET 27 - HA GLU 56 far 0 97 0 - 9.8-10.3 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 3.6-3.6 3.6=100 H GLU 40 + HA GLU 40 OK 33 33 100 100 2.8-2.8 3.0=100 H VAL 81 - HA GLU 56 far 0 83 0 - 7.6-8.2 H MET 82 - HA GLU 56 far 0 76 0 - 10.0-10.3 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 2 assignments used, quality = 1.00: * H MET 59 + HA GLU 56 OK 100 100 100 100 3.1-3.1 6770=100, 6778/1840=66...(12) HD22 ASN 12 - HA GLU 40 far 0 70 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1839 from cnoeabs.peaks (1.90, 3.88, 58.32 ppm; 3.37 A): 1 out of 8 assignments used, quality = 0.85: HB2 GLU 56 + HA GLU 56 OK 85 85 100 100 3.0-3.0 3.0=100 ! HB2 MET 59 - HA GLU 56 far 0 100 0 - 4.3-4.4 HB2 PRO 43 - HA GLU 40 far 0 66 0 - 5.9-8.0 QE MET 42 - HA GLU 40 far 0 67 0 - 6.7-7.1 HB3 ARG 36 - HA GLU 40 far 0 46 0 - 7.8-8.6 QE MET 82 - HA GLU 40 far 0 49 0 - 7.9-9.0 QE MET 42 - HA GLU 56 far 0 99 0 - 8.7-9.1 HB3 PRO 11 - HA GLU 40 far 0 64 0 - 8.8-10.4 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 7 assignments used, quality = 0.98: * HB3 MET 59 + HA GLU 56 OK 98 100 100 98 3.1-3.3 1915=62, 6778/6770=51...(8) HG2 ARG 16 - HA GLU 40 far 0 69 0 - 5.5-6.5 HB2 LEU 41 - HA GLU 40 far 0 35 0 - 5.6-5.9 HB3 LEU 17 - HA GLU 40 far 0 38 0 - 7.8-8.4 HB3 GLU 75 - HA GLU 40 far 0 36 0 - 9.8-12.3 HB3 MET 82 - HA GLU 40 far 0 54 0 - 9.8-10.6 HB2 MET 27 - HA GLU 56 far 0 93 0 - 10.0-10.6 Violated in 0 structures by 0.00 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 2.7-2.9 1774/1.8=87...(14) HA GLU 13 - HB3 ARG 36 far 0 91 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (8.43, 1.92, 28.49 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-2.3 3.9=100 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 5 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 100 100 3.0-3.0 3.0=100 HA2 GLY 52 - HB2 GLU 56 far 0 99 0 - 5.2-5.7 HA GLU 14 - HB3 ARG 36 far 0 82 0 - 7.3-8.2 HA GLU 40 - HB3 ARG 36 far 0 87 0 - 7.8-8.6 HA LEU 20 - HB2 GLU 56 far 0 97 0 - 9.4-9.8 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 2 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 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 5 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.4-2.4 3.0=100 HB VAL 78 - HB2 GLU 56 far 0 73 0 - 7.5-7.9 HG2 GLN 71 - HB3 ARG 36 far 0 70 0 - 8.7-10.5 HB3 MET 42 - HB2 GLU 56 far 0 78 0 - 9.2-12.0 HG3 GLU 49 - HB2 GLU 56 far 0 89 0 - 9.5-11.6 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 2.5-2.5 3.0=100 HB3 GLU 40 - HB3 ARG 36 far 0 91 0 - 6.2-7.4 HB2 LYS 80 - HB2 GLU 56 far 0 99 0 - 6.5-7.0 HG LEU 41 - HB3 ARG 36 far 0 91 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (8.36, 1.92, 28.49 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB2 GLU 56 OK 100 100 100 100 2.5-2.6 4.4=100 H VAL 81 - HB2 GLU 56 far 0 83 0 - 5.5-6.0 H GLU 40 - HB3 ARG 36 far 0 47 0 - 6.0-6.3 H MET 82 - HB2 GLU 56 far 0 76 0 - 7.6-8.0 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 4.3-4.4 1774=100, 8206/8318=80...(14) HA GLU 13 - HB2 ARG 36 far 0 89 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1850 from cnoeabs.peaks (8.43, 1.84, 28.49 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HB3 GLU 56 OK 100 100 100 100 3.5-3.6 3.9=100 H ARG 63 - HB3 GLU 56 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (3.88, 1.84, 28.49 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.6-2.7 3.0=100 HA GLU 14 - HB2 ARG 36 far 0 81 0 - 6.0-6.8 HA2 GLY 52 - HB3 GLU 56 far 0 99 0 - 6.6-7.1 HA GLU 40 - HB2 ARG 36 far 0 85 0 - 8.4-8.7 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 9 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 HB3 LYS 80 - HB3 GLU 56 far 0 76 0 - 4.3-4.6 HB2 MET 59 - HB3 GLU 56 far 0 85 0 - 5.9-6.1 HB VAL 81 - HB3 GLU 56 far 0 96 0 - 6.4-6.7 QE MET 59 - HB3 GLU 56 far 0 92 0 - 6.6-6.8 QE MET 42 - HB3 GLU 56 far 0 96 0 - 7.7-7.9 HB VAL 69 - HB3 GLU 56 far 0 81 0 - 9.5-10.3 HB ILE 33 - HB2 ARG 36 far 0 70 0 - 9.6-10.3 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 4 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 78 - HB3 GLU 56 far 0 73 0 - 7.9-8.2 HB2 ARG 16 - HB2 ARG 36 far 0 48 0 - 9.8-11.3 HG2 GLN 71 - HB2 ARG 36 far 0 68 0 - 9.9-11.8 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 2.4-2.4 3.0=100 HB2 LYS 80 - HB3 GLU 56 far 0 99 0 - 5.5-6.0 HB3 GLU 40 - HB2 ARG 36 far 0 89 0 - 7.0-8.5 HG LEU 41 - HB2 ARG 36 far 0 90 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (8.36, 1.84, 28.49 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB3 GLU 56 OK 100 100 100 100 3.0-3.2 4.4=100 H VAL 81 - HB3 GLU 56 far 0 83 0 - 5.6-6.1 H GLU 40 - HB2 ARG 36 far 0 46 0 - 6.5-6.8 H MET 82 - HB3 GLU 56 far 0 76 0 - 8.1-8.3 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 2.6-2.8 6737=100, 6738/1.8=72...(15) H ASP 85 - HG2 GLU 56 far 0 68 0 - 9.7-16.6 H ASP 85 - HB3 MET 42 far 0 46 0 - 9.7-16.8 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 5 assignments used, quality = 1.00: * HA GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.9-3.0 3.9=100 HA2 GLY 52 + HG2 GLU 56 OK 84 99 100 85 4.0-4.7 1759/8288=35...(9) HA GLU 40 - HB3 MET 42 far 11 73 15 - 4.5-6.7 HB2 SER 46 - HB3 MET 42 far 0 46 0 - 7.5-10.2 HA LEU 20 - HB3 MET 42 far 0 72 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (1.92, 2.25, 34.79 ppm; 3.26 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.4-2.4 3.0=100 QE MET 42 + HB3 MET 42 OK 62 70 95 93 2.3-4.0 4.3=45, 1467/1.8=44...(14) QE MET 82 - HB3 MET 42 far 0 77 0 - 3.9-5.8 HB VAL 81 - HB3 MET 42 far 0 70 0 - 4.8-8.0 HB3 LYS 80 - HG2 GLU 56 far 0 76 0 - 4.8-5.6 HB VAL 81 - HG2 GLU 56 far 0 96 0 - 5.4-5.9 HG3 PRO 11 - HB3 MET 42 far 0 44 0 - 5.7-9.0 HB2 PRO 43 - HB3 MET 42 far 0 71 0 - 6.5-7.7 HB2 MET 59 - HG2 GLU 56 far 0 85 0 - 6.7-7.0 QE MET 59 - HG2 GLU 56 far 0 92 0 - 6.7-7.0 QE MET 42 - HG2 GLU 56 far 0 96 0 - 6.9-7.4 HB3 LYS 80 - HB3 MET 42 far 0 52 0 - 8.9-12.1 HB2 GLU 56 - HB3 MET 42 far 0 78 0 - 9.2-12.0 QE MET 82 - HG2 GLU 56 far 0 100 0 - 9.3-10.1 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 1 assignment used, quality = 1.00: * HB3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 3.0-3.0 3.0=100 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 7 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 41 - HB3 MET 42 far 0 78 0 - 6.3-8.0 HB2 LYS 80 - HG2 GLU 56 far 0 99 0 - 6.4-7.0 HB3 GLU 40 - HB3 MET 42 far 0 77 0 - 6.8-8.7 HG2 PRO 43 - HB3 MET 42 far 0 54 0 - 6.8-7.0 HG3 GLU 56 - HB3 MET 42 far 0 78 0 - 9.2-12.5 HB2 LYS 80 - HB3 MET 42 far 0 75 0 - 10.0-13.4 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 4.5-4.7 6750=100, 6748/3.0=87...(15) H VAL 81 + HG2 GLU 56 OK 40 83 50 97 5.3-6.0 4.0/9009=77...(7) H MET 82 - HB3 MET 42 poor 13 52 25 - 5.0-8.3 H GLU 40 - HB3 MET 42 poor 8 38 20 - 5.4-7.2 H VAL 81 - HB3 MET 42 far 0 57 0 - 6.2-9.8 H MET 82 - HG2 GLU 56 far 0 76 0 - 7.5-7.8 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 3.9-4.0 6738=100, 6737/1.8=93...(10) H ASP 85 - HG3 GLU 56 far 0 68 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 1865 from cnoeabs.peaks (3.88, 2.04, 34.79 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 100 100 3.6-3.6 3.9=100 HA2 GLY 52 - HG3 GLU 56 far 0 99 0 - 5.5-6.2 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 2.5-2.5 3.0=100 HB3 LYS 80 + HG3 GLU 56 OK 60 76 100 79 3.1-3.8 3.5/8326=23...(12) HB VAL 81 - HG3 GLU 56 far 0 96 0 - 4.9-5.1 HB2 MET 59 - HG3 GLU 56 far 0 85 0 - 7.0-7.2 QE MET 42 - HG3 GLU 56 far 0 96 0 - 7.0-7.4 QE MET 59 - HG3 GLU 56 far 0 92 0 - 7.3-7.5 QE MET 82 - HG3 GLU 56 far 0 100 0 - 8.9-9.6 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 2.4-2.4 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 - 7.8-8.2 HG3 GLU 49 - HG3 GLU 56 far 0 89 0 - 8.8-11.2 HB3 MET 42 - HG3 GLU 56 far 0 78 0 - 9.2-12.5 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): 2 out of 3 assignments used, quality = 1.00: * H ALA 57 + HG3 GLU 56 OK 100 100 100 100 4.9-5.0 6751=100, 6748/3.0=98...(12) H VAL 81 + HG3 GLU 56 OK 83 83 100 100 4.0-4.7 4.0/8320=89, 4.0/9012=66...(11) H MET 82 - HG3 GLU 56 far 4 76 5 - 6.4-6.7 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 - 8.8-9.4 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 3.5-3.5 3.6=100 HE ARG 66 - HA ALA 57 far 0 83 0 - 8.3-11.0 H GLU 64 - HA ALA 57 far 0 73 0 - 9.2-9.3 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 4.0-4.1 6786=100, 6800/8349=76...(10) H ALA 77 + HA ALA 57 OK 89 89 100 100 4.3-4.7 2.9/8331=82, 8801/2.1=56...(13) 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 4.3-4.4 2.5/8349=85, 1958=80...(11) Violated in 0 structures by 0.00 A. Peak 1877 from cnoeabs.peaks (3.10, 3.76, 55.21 ppm; 4.35 A): 0 out of 2 assignments used, quality = 0.00: ! HB3 TYR 60 - HA ALA 57 far 0 100 0 - 5.6-5.7 HD2 ARG 63 - HA ALA 57 far 0 95 0 - 8.3-10.5 Violated in 20 structures by 1.28 A. Peak 1878 from cnoeabs.peaks (3.96, 0.43, 16.07 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 54 + QB ALA 57 OK 100 100 100 100 2.9-3.2 1800=100, 7556/7582=58...(11) HA GLU 72 - QB ALA 57 far 0 93 0 - 7.1-7.4 HA LEU 17 - QB ALA 57 far 0 99 0 - 9.8-10.1 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 2.0-2.1 2.9=100 H LEU 29 - QB ALA 57 far 0 92 0 - 7.7-8.0 H VAL 81 - QB ALA 57 far 0 83 0 - 8.0-8.4 H MET 82 - QB ALA 57 far 0 76 0 - 9.5-9.9 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 - 7.1-7.3 HA VAL 81 - QB ALA 57 far 0 71 0 - 9.3-9.6 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 2.9-2.9 3.6=100 HE ARG 66 - QB ALA 57 far 0 83 0 - 7.6-9.9 H GLU 64 - QB ALA 57 far 0 73 0 - 8.9-9.0 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 2.9-2.9 3.0=100 H GLU 64 - HA2 GLY 58 far 0 73 0 - 7.3-7.6 HE ARG 66 - HA2 GLY 58 far 0 83 0 - 7.5-10.2 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 far 0 81 0 - 5.6-5.7 HA ARG 65 - HA2 GLY 58 far 0 100 0 - 8.9-9.3 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 3.5-3.5 3.6=100 H MET 27 - HA2 GLY 58 far 0 95 0 - 8.1-9.0 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 3.5-3.5 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 2 assignments used, quality = 1.00: * QB ALA 61 + HA2 GLY 58 OK 100 100 100 100 2.5-2.8 1981=100, 1982/1.8=80...(12) HG3 LYS 26 - HA2 GLY 58 far 0 95 0 - 8.8-12.7 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 2.3-2.3 3.0=100 H GLU 64 - HA3 GLY 58 far 0 73 0 - 8.4-8.6 HE ARG 66 - HA3 GLY 58 far 0 83 0 - 9.2-11.8 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 2.9-2.9 3.6=100 H MET 27 - HA3 GLY 58 far 0 95 0 - 7.6-8.5 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 4.8-4.9 6807=100, 6806/1.8=100...(14) 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 3 assignments used, quality = 1.00: * QB ALA 61 + HA3 GLY 58 OK 100 100 100 100 4.0-4.2 1982=100, 1981/1.8=88...(13) HG3 LYS 26 - HA3 GLY 58 far 0 95 0 - 7.9-11.9 HG2 LYS 26 - HA3 GLY 58 far 0 95 0 - 9.5-12.6 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 2.8-2.8 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 2.4-2.4 3.0=100 HB2 GLU 56 - HA MET 59 far 0 85 0 - 7.8-7.8 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 1 assignment used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.7-2.8 3.7=100 HG3 GLU 64 - HA MET 59 far 0 96 0 - 7.4-7.6 HG2 MET 27 - HA MET 59 far 0 100 0 - 8.1-10.8 HG3 MET 27 - HA MET 59 far 0 99 0 - 9.1-11.9 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 3.8-3.8 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 2 assignments used, quality = 0.99: * QE MET 59 + HA MET 59 OK 99 100 100 99 1.8-1.8 1942/3.0=71, 1922/3.0=55...(14) HB2 GLU 56 - HA MET 59 far 0 92 0 - 7.8-7.8 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (7.98, 4.26, 57.31 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 60 + HA MET 59 OK 100 100 100 100 3.6-3.6 3.6=100 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 3.7-3.8 6823=100, 6831/1905=76...(9) Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (1.74, 4.26, 57.31 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 62 + HA MET 59 OK 99 100 100 99 2.6-2.8 1995=94, 6830/6823=40...(9) HB3 LEU 62 - HA MET 59 far 0 100 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (1.74, 4.26, 57.31 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 62 + HA MET 59 OK 99 100 100 99 2.6-2.8 2004=94, 6831/6823=40...(9) ! HB3 LEU 62 - HA MET 59 far 0 100 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (3.88, 1.90, 30.75 ppm; 4.49 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HB2 MET 59 OK 100 100 100 100 4.3-4.4 1840/1.8=98...(7) HA GLU 40 - HB2 PRO 43 far 0 77 0 - 5.9-8.0 HA2 GLY 52 - HB2 MET 59 far 0 99 0 - 9.5-10.2 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 3.6-3.6 3.8=100 HE22 GLN 83 - HB2 PRO 43 far 0 75 0 - 6.8-17.5 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 2.4-2.4 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 3 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 - 6.8-9.2 HB2 LEU 41 - HB2 PRO 43 far 0 42 0 - 7.8-9.0 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 2 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.9-2.9 3.0=100 HG3 GLU 64 - HB2 MET 59 far 0 96 0 - 7.5-7.8 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 2.7-2.7 3.0=100 HB2 ASP 85 - HB2 PRO 43 far 0 71 0 - 9.6-19.6 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 1.9-1.9 1942=100, 1922/1.8=44...(6) HG3 PRO 43 + HB2 PRO 43 OK 63 63 100 100 2.3-3.0 2.3=100 QE MET 82 - HB2 PRO 43 far 0 73 0 - 5.2-7.0 HB2 GLU 56 - HB2 MET 59 far 0 92 0 - 7.1-7.2 HG3 PRO 11 - HB2 PRO 43 far 0 74 0 - 8.2-11.4 QE MET 42 - HB2 PRO 43 far 0 47 0 - 8.5-8.8 HB3 LYS 80 - HB2 MET 59 far 0 99 0 - 8.7-9.1 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 3.5-3.6 4.6=100 H GLY 44 + HB2 PRO 43 OK 71 71 100 100 3.3-4.6 4.1=100 H ALA 77 - HB2 MET 59 far 0 89 0 - 9.3-9.7 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 2 assignments used, quality = 1.00: * HA GLU 56 + HB3 MET 59 OK 100 100 100 100 3.1-3.3 1840=100, 6770/6778=67...(8) HA2 GLY 52 - HB3 MET 59 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 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 2.6-2.7 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 3.0-3.0 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): 1 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 far 0 85 0 - 5.6-5.7 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 3 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.7-2.7 3.0=100 HG3 GLU 64 - HB3 MET 59 far 0 96 0 - 7.3-7.7 HG2 MET 27 - HB3 MET 59 far 0 100 0 - 9.7-11.5 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 2.2-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (1.94, 2.14, 30.75 ppm; 3.33 A increased from 2.96 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 3.3-3.3 1942/1.8=93, 1943=61...(6) HB2 GLU 56 - HB3 MET 59 far 0 92 0 - 5.6-5.7 HB3 LYS 80 - HB3 MET 59 far 0 99 0 - 7.5-7.9 Violated in 0 structures by 0.00 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 2.3-2.4 6793=100, 6792/1.8=91...(8) H ALA 77 - HB3 MET 59 far 0 89 0 - 7.6-8.0 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 6 assignments used, quality = 1.00: * H MET 59 + HG2 MET 59 OK 100 100 100 100 1.9-2.0 6779=100, 6780/1.8=72...(12) H MET 27 + HG2 MET 27 OK 92 93 100 99 3.3-4.0 6306/2.8=60, 6310/3.3=44...(16) H MET 27 + HG3 MET 27 OK 91 92 100 99 2.5-3.0 6306/2.8=60, 6308=51...(17) H MET 59 - HG2 MET 27 far 0 100 0 - 7.1-9.1 H MET 59 - HG3 MET 27 far 0 99 0 - 7.7-10.1 HE22 GLN 83 - HG3 MET 76 far 0 80 0 - 8.3-15.2 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 4 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.7-2.8 3.7=100 HA MET 59 - HG2 MET 27 far 0 100 0 - 8.1-10.8 HA MET 59 - HG3 MET 27 far 0 99 0 - 9.1-11.9 HA GLN 83 - HG3 MET 76 far 0 79 0 - 10.0-13.9 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 12 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 GLU 72 - HG3 MET 76 far 0 55 0 - 4.9-5.8 HB2 GLU 56 - HG2 MET 59 far 0 85 0 - 5.5-5.6 HB2 ARG 25 - HG3 MET 27 far 0 84 0 - 7.2-8.7 HB ILE 33 - HG2 MET 27 far 0 100 0 - 7.9-12.6 HB VAL 67 - HG2 MET 27 far 0 100 0 - 8.0-10.0 HB2 ARG 25 - HG2 MET 27 far 0 85 0 - 8.3-9.9 HB ILE 33 - HG3 MET 27 far 0 99 0 - 8.4-12.2 HB VAL 67 - HG3 MET 27 far 0 99 0 - 9.1-11.3 HB2 GLN 71 - HG3 MET 76 far 0 63 0 - 9.2-10.4 HB2 GLU 56 - HG3 MET 76 far 0 67 0 - 9.4-9.7 HB2 GLU 56 - HG3 MET 27 far 0 82 0 - 9.9-11.5 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 8 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 MET 27 + HG2 MET 27 OK 92 92 100 100 3.0-3.0 2.8=100 HB2 MET 27 + HG3 MET 27 OK 91 91 100 100 2.3-2.6 2.8=100 HB3 GLU 75 - HG3 MET 76 far 0 48 0 - 4.3-6.1 HB2 LEU 41 - HG3 MET 76 far 0 46 0 - 9.0-9.7 HB2 MET 27 - HG2 MET 59 far 0 93 0 - 9.5-10.1 HB3 MET 59 - HG2 MET 27 far 0 100 0 - 9.7-11.5 HB2 GLN 83 - HG3 MET 76 far 0 85 0 - 9.7-13.6 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 far 0 59 0 - 4.0-6.7 HG3 MET 59 - HG2 MET 27 far 0 100 0 - 9.6-11.9 HB2 ASP 85 - HG3 MET 76 far 0 76 0 - 9.9-19.0 HG3 MET 59 - HG3 MET 27 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (1.94, 2.53, 31.81 ppm; 3.65 A): 1 out of 14 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.7-2.7 3.4=100 HG2 GLU 75 - HG3 MET 76 poor 14 48 70 42 3.0-7.3 5.0/7066=31, 2626/3.9=9...(5) HB VAL 69 - HG2 MET 27 far 5 99 5 - 3.9-7.8 HB VAL 69 - HG3 MET 27 far 0 98 0 - 5.4-7.7 HB2 GLU 56 - HG2 MET 59 far 0 92 0 - 5.5-5.6 HB3 LYS 80 - HG3 MET 76 far 0 83 0 - 6.6-7.8 HB2 ARG 25 - HG3 MET 27 far 0 88 0 - 7.2-8.7 QE MET 59 - HG2 MET 27 far 0 100 0 - 7.7-10.4 HB2 ARG 25 - HG2 MET 27 far 0 89 0 - 8.3-9.9 QE MET 59 - HG3 MET 27 far 0 99 0 - 8.4-11.2 HB3 LYS 80 - HG2 MET 59 far 0 99 0 - 8.7-9.2 HB2 GLU 56 - HG3 MET 76 far 0 74 0 - 9.4-9.7 HB2 GLU 56 - HG3 MET 27 far 0 89 0 - 9.9-11.5 HB VAL 69 - HG2 MET 59 far 0 99 0 - 10.0-10.3 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 4.2-4.2 6794=92, 6790/6779=87...(11) H ALA 77 + HG3 MET 76 OK 71 71 100 100 4.9-5.0 7077/3.0=84, 7078/3.0=82...(8) H ALA 77 - HG2 MET 59 far 0 89 0 - 8.9-9.3 H TYR 60 - HG2 MET 27 far 0 100 0 - 9.2-10.8 H TYR 60 - HG3 MET 76 far 0 86 0 - 9.3-10.1 H TYR 60 - HG3 MET 27 far 0 99 0 - 10.0-11.7 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 3.1-3.1 6780=100, 6779/1.8=88...(10) Violated in 0 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 3.8-3.8 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): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 GLU 56 - HG3 MET 59 far 0 85 0 - 4.8-4.9 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 1 assignment used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-2.2 3.0=100 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 4 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 - 9.5-9.9 HG2 MET 27 - HG3 MET 59 far 0 100 0 - 9.6-11.9 HG3 MET 27 - HG3 MET 59 far 0 99 0 - 9.9-12.7 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): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 3.4-3.4 3.4=100 HB2 GLU 56 - HG3 MET 59 far 0 92 0 - 4.8-4.9 HB3 LYS 80 - HG3 MET 59 far 0 99 0 - 7.2-7.7 HB VAL 81 - HG3 MET 59 far 0 100 0 - 9.6-9.9 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 1 assignment used, quality = 1.00: * H MET 59 + QE MET 59 OK 100 100 100 100 3.6-3.7 6781=100, 6777/1942=100...(11) 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 1.8-1.8 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 2 assignments used, quality = 0.82: * HB2 MET 59 + QE MET 59 OK 82 100 100 82 1.9-1.9 1913=47, 1.8/1922=35...(6) HB2 GLU 56 - QE MET 59 far 0 85 0 - 7.2-7.3 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 3.3-3.3 1922=100, 1.8/1942=100...(6) HB2 MET 27 - QE MET 59 far 0 93 0 - 9.4-10.2 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 4 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.7-2.7 3.4=100 HG3 GLU 64 - QE MET 59 far 0 96 0 - 7.4-7.6 HG2 MET 27 - QE MET 59 far 0 100 0 - 7.7-10.4 HG3 MET 27 - QE MET 59 far 0 99 0 - 8.4-11.2 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 1 assignment used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 3.4-3.4 3.4=100 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 2.8-2.8 3.0=100 H ALA 77 - HA TYR 60 far 0 89 0 - 8.7-9.3 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 3.0-3.0 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 2.3-2.3 3.0=100 HD2 ARG 63 + HA TYR 60 OK 61 95 70 92 2.3-4.3 8493=35, 3.0/8412=35...(11) 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 2 assignments used, quality = 0.97: * QD TYR 60 + HA TYR 60 OK 97 100 100 97 2.9-3.0 3.7=73, 6800/3.0=54...(9) QD PHE 74 - HA TYR 60 far 0 76 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (6.60, 4.14, 61.56 ppm; 5.13 A increased from 4.83 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 60 + HA TYR 60 OK 100 100 100 100 4.9-4.9 2.2/1952=99, 5.7=75...(4) Violated in 0 structures by 0.00 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 3.6-3.6 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 3.1-3.4 6851/1957=70...(12) H GLU 56 - HA TYR 60 far 0 100 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (1.98, 4.14, 61.56 ppm; 4.09 A increased from 3.85 A): 1 out of 3 assignments used, quality = 0.99: HB3 ARG 63 + HA TYR 60 OK 99 100 100 99 3.6-4.1 2046=73, 6850/1955=54...(11) ! HB2 ARG 63 - HA TYR 60 far 5 100 5 - 4.7-4.9 HB2 ARG 65 - HA TYR 60 far 0 65 0 - 9.5-10.4 Violated in 2 structures by 0.00 A. Peak 1957 from cnoeabs.peaks (1.98, 4.14, 61.56 ppm; 4.09 A increased from 3.85 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 63 + HA TYR 60 OK 99 100 100 99 3.6-4.1 2056=73, 6851/1955=54...(11) HB2 ARG 63 - HA TYR 60 far 5 100 5 - 4.7-4.9 HB2 ARG 65 - HA TYR 60 far 0 68 0 - 9.5-10.4 Violated in 2 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (3.76, 3.01, 37.02 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + HB2 TYR 60 OK 100 100 100 100 4.3-4.4 1876=100, 8349/2.5=92...(11) Violated in 0 structures by 0.00 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 2.9-2.9 4.0=100 H ALA 77 - HB2 TYR 60 far 0 89 0 - 6.8-7.3 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 3.0-3.0 3.0=100 HA ASP 73 + HB2 TYR 60 OK 60 87 85 82 3.5-4.6 8736/2.5=53...(5) HB THR 30 - HB2 ASN 28 far 0 42 0 - 6.6-7.6 HA LEU 62 - HB2 TYR 60 far 0 100 0 - 7.2-7.2 HA LEU 62 - HB2 ASN 28 far 0 55 0 - 8.7-9.5 HA ARG 31 - HB2 ASN 28 far 0 34 0 - 8.8-10.4 HB THR 30 - HB2 TYR 60 far 0 87 0 - 9.9-10.8 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 - 5.1-6.9 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 4 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 - 7.6-8.3 QD PHE 74 - HB2 ASN 28 far 0 35 0 - 8.6-9.5 HZ PHE 74 - HB2 ASN 28 far 0 37 0 - 9.0-10.2 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 2.3-2.4 6812=100, 1973/1.8=75...(9) H ALA 61 - HB2 ASN 28 far 0 56 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (3.76, 3.10, 37.02 ppm; 5.77 A increased from 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + HB3 TYR 60 OK 100 100 100 100 5.6-5.7 8349/2.5=100...(7) Violated in 0 structures by 0.00 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 3.5-3.5 4.0=100 H ALA 77 - HB3 TYR 60 far 0 89 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (4.14, 3.10, 37.02 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 60 + HB3 TYR 60 OK 100 100 100 100 2.3-2.3 3.0=100 HA ASP 73 - HB3 TYR 60 far 4 87 5 - 4.1-5.3 HA LEU 62 - HB3 TYR 60 far 0 100 0 - 7.7-7.9 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 - 9.0-9.6 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 3.7-3.8 6813=95, 6812/1.8=81...(9) Violated in 0 structures by 0.00 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 3.4-3.5 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 3.5-3.6 6872/2117=56...(12) H GLY 58 - HA ALA 61 far 0 73 0 - 7.5-7.6 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 4.1-4.8 2109=92, 1.8/2117=88...(12) HG3 GLU 72 - HA ALA 61 far 0 97 0 - 9.1-12.1 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 99 100 100 99 2.5-3.1 2117=60, 6872/1978=49...(12) HB3 ARG 66 + HA ALA 61 OK 96 97 100 100 3.7-4.4 8998/2.1=73, 1.8/8443=64...(13) HB3 GLU 72 - HA ALA 61 far 0 83 0 - 8.8-10.4 HB3 GLU 56 - HA ALA 61 far 0 87 0 - 10.0-10.1 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 2 assignments used, quality = 1.00: * HA2 GLY 58 + QB ALA 61 OK 100 100 100 100 2.5-2.8 1888=82, 1.8/1982=71...(12) HD2 PRO 11 - QB ALA 48 far 0 48 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (3.84, 1.39, 18.35 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: * HA3 GLY 58 + QB ALA 61 OK 100 100 100 100 4.0-4.2 1894=87, 1.8/1981=83...(13) HB3 SER 86 - QB ALA 48 far 0 46 0 - 5.2-18.0 HA ARG 65 - QB ALA 61 far 0 100 0 - 5.4-5.7 HB2 SER 86 - QB ALA 48 far 0 44 0 - 5.6-18.8 HA THR 55 - QB ALA 61 far 0 81 0 - 7.3-7.5 HA GLN 71 - QB ALA 61 far 0 97 0 - 7.8-8.3 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 2.0-2.1 2.9=100 HE ARG 16 - QB ALA 48 far 0 40 0 - 8.1-12.3 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 HA ARG 63 - QB ALA 61 far 0 93 0 - 6.8-6.9 HA PHE 74 - QB ALA 61 far 0 92 0 - 7.0-7.2 HA THR 30 - QB ALA 61 far 0 83 0 - 7.2-7.9 HD3 PRO 11 - QB ALA 48 far 0 44 0 - 7.7-9.5 HA ILE 33 - QB ALA 61 far 0 83 0 - 9.5-10.2 HA3 GLY 44 - QB ALA 48 far 0 56 0 - 9.6-10.5 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 2.9-3.1 6828=100, 6818/6817=61...(14) 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 3 assignments used, quality = 1.00: * H LEU 62 + HA LEU 62 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 62 - HA ASP 73 far 0 88 0 - 7.9-8.9 H LYS 80 - HA ASP 73 far 0 58 0 - 8.6-9.0 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): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 99 100 100 99 2.6-2.6 3.0=83, 3.1/1993=39...(28) * HB2 LEU 62 + HA LEU 62 OK 99 100 100 99 3.0-3.0 3.0=83, 6830/3.0=47...(26) HB2 MET 76 - HA ASP 73 far 0 61 0 - 3.9-4.4 HB2 LEU 62 - HA ASP 73 far 0 88 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (1.74, 4.14, 57.90 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 62 + HA LEU 62 OK 99 100 100 99 2.6-2.6 3.0=83, 3.1/1993=39...(28) HB2 LEU 62 + HA LEU 62 OK 99 100 100 99 3.0-3.0 3.0=83, 6831/3.0=47...(26) HB2 MET 76 - HA ASP 73 far 0 63 0 - 3.9-4.4 HB2 LEU 62 - HA ASP 73 far 0 88 0 - 9.8-10.8 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 10 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-2.8 2.1/1993=76, 4.3=55...(21) HB3 MET 76 + HA ASP 73 OK 75 88 100 86 2.7-3.3 2539=37, 1.8/2530=37...(6) HG3 ARG 31 + HA ARG 31 OK 32 36 90 99 2.2-4.2 3.9=74, 6373/3.0=41...(19) HG3 ARG 66 - HA LEU 62 far 0 100 0 - 4.8-7.1 HG2 ARG 66 - HA LEU 62 far 0 100 0 - 5.5-8.0 HG12 ILE 38 - HA ASP 73 far 0 81 0 - 8.1-8.4 HG3 ARG 66 - HA ASP 73 far 0 88 0 - 8.5-10.5 HG2 ARG 66 - HA ASP 73 far 0 87 0 - 9.1-11.5 HD3 LYS 37 - HA ASP 73 far 0 67 0 - 9.8-10.9 HG LEU 62 - HA ASP 73 far 0 88 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (0.87, 4.14, 57.90 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.0-2.1 2022=100, 2.1/2030=41...(29) QD1 LEU 62 - HA LEU 62 far 0 81 0 - 3.8-3.9 QD2 LEU 41 - HA ASP 73 far 0 88 0 - 8.6-10.2 QD1 LEU 62 - HA ASP 73 far 0 65 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (0.89, 4.14, 57.90 ppm; 3.09 A): 1 out of 8 assignments used, quality = 0.80: QD2 LEU 62 + HA LEU 62 OK 80 81 100 100 2.0-2.1 2022=73, 2.1/2030=37...(29) ! QD1 LEU 62 - HA LEU 62 far 0 100 0 - 3.8-3.9 QD1 ILE 33 - HA ARG 31 far 0 28 0 - 6.0-6.4 QD1 ILE 33 - HA ASP 73 far 0 67 0 - 6.3-6.7 QD1 LEU 41 - HA ASP 73 far 0 84 0 - 7.4-8.0 QD2 LEU 41 - HA ASP 73 far 0 71 0 - 8.6-10.2 QD1 LEU 62 - HA ASP 73 far 0 88 0 - 9.3-10.2 QG1 VAL 78 - HA ASP 73 far 0 67 0 - 9.3-9.5 Violated in 0 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 3.5-3.5 3.6=100 H ARG 31 + HA ARG 31 OK 40 40 100 100 2.9-2.9 3.0=100 H ARG 63 - HA ASP 73 far 0 88 0 - 8.7-9.9 H GLU 56 - HA ASP 73 far 0 88 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (4.26, 1.74, 41.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 59 + HB2 LEU 62 OK 100 100 100 100 2.6-2.8 1904=100, 6823/6830=42...(9) HA MET 59 - HB3 LEU 62 far 0 100 0 - 4.1-4.3 Violated in 0 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 100 100 100 100 2.2-2.3 6830=100, 6832/3.0=38...(20) H LEU 62 + HB3 LEU 62 OK 94 100 95 99 3.5-3.6 6830/1.8=75, 4.0=40...(19) 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 5 assignments used, quality = 1.00: HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.6-2.6 3.0=100 * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 60 - HB2 LEU 62 far 0 100 0 - 4.9-4.9 HA TYR 60 - HB3 LEU 62 far 0 100 0 - 6.3-6.3 HA ASP 73 - HB2 LEU 62 far 0 90 0 - 9.8-10.8 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 2.5-2.5 3.0=83, 6832/6830=35...(24) HG LEU 62 + HB3 LEU 62 OK 99 100 100 99 3.0-3.0 3.0=83, 2015/1.8=35...(22) HG3 ARG 66 - HB2 LEU 62 far 0 100 0 - 6.5-9.4 HG3 ARG 66 - HB3 LEU 62 far 0 100 0 - 7.1-9.5 HG2 ARG 66 - HB2 LEU 62 far 0 100 0 - 7.4-10.1 HG2 ARG 66 - HB3 LEU 62 far 0 100 0 - 7.7-10.5 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 + HB2 LEU 62 OK 100 100 100 100 3.2-3.2 3.1=85, 2022/3.0=43...(23) QD2 LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.3-2.4 3.1=85, 2022/3.0=43...(23) QD1 LEU 62 + HB2 LEU 62 OK 80 81 100 100 2.2-2.3 3.1=85, 2.1/2015=35...(27) QD1 LEU 62 + HB3 LEU 62 OK 80 81 100 100 2.4-2.5 3.1=85, 2.1/2015=34...(25) 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 + HB2 LEU 62 OK 100 100 100 100 2.2-2.3 3.1=81, 2.1/2015=34...(27) QD1 LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.4-2.5 3.1=81, 2.1/2015=34...(25) QD2 LEU 62 + HB2 LEU 62 OK 80 81 100 99 3.2-3.2 3.1=81, 1993/3.0=43...(23) QD2 LEU 62 + HB3 LEU 62 OK 80 81 100 99 2.3-2.4 3.1=81, 1993/3.0=43...(23) 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 3 assignments used, quality = 1.00: * H ARG 63 + HB2 LEU 62 OK 99 100 100 99 2.7-2.8 6842/6830=62, 6844=51...(15) H ARG 63 + HB3 LEU 62 OK 98 100 100 98 3.4-3.6 6844=49, 6844/1.8=42...(13) H GLU 56 - HB2 LEU 62 far 0 100 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (4.26, 1.74, 41.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: HA MET 59 + HB2 LEU 62 OK 100 100 100 100 2.6-2.8 1905=100, 6823/6831=42...(9) ! HA MET 59 - HB3 LEU 62 far 0 100 0 - 4.1-4.3 Violated in 0 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 100 100 100 100 2.2-2.3 6831=100, 6832/3.0=38...(20) * H LEU 62 + HB3 LEU 62 OK 94 100 95 99 3.5-3.6 6830/1.8=75, 4.0=40...(19) 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 5 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.6-2.6 3.0=100 HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 60 - HB2 LEU 62 far 0 100 0 - 4.9-4.9 HA TYR 60 - HB3 LEU 62 far 0 100 0 - 6.3-6.3 HA ASP 73 - HB2 LEU 62 far 0 90 0 - 9.8-10.8 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 2.5-2.5 3.0=83, 6832/6831=35...(24) * HG LEU 62 + HB3 LEU 62 OK 99 100 100 99 3.0-3.0 3.0=83, 2015/1.8=35...(22) HG3 ARG 66 - HB2 LEU 62 far 0 100 0 - 6.5-9.4 HG3 ARG 66 - HB3 LEU 62 far 0 100 0 - 7.1-9.5 HG2 ARG 66 - HB2 LEU 62 far 0 100 0 - 7.4-10.1 HG2 ARG 66 - HB3 LEU 62 far 0 100 0 - 7.7-10.5 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 + HB2 LEU 62 OK 100 100 100 100 3.2-3.2 3.1=85, 2022/3.0=43...(23) * QD2 LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.3-2.4 3.1=85, 2022/3.0=43...(23) QD1 LEU 62 + HB2 LEU 62 OK 80 81 100 100 2.2-2.3 3.1=85, 2.1/2016=35...(27) QD1 LEU 62 + HB3 LEU 62 OK 80 81 100 100 2.4-2.5 3.1=85, 2.1/2016=34...(25) 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 + HB2 LEU 62 OK 100 100 100 100 2.2-2.3 3.1=81, 2.1/2016=34...(27) * QD1 LEU 62 + HB3 LEU 62 OK 99 100 100 99 2.4-2.5 3.1=81, 2.1/2016=34...(25) QD2 LEU 62 + HB2 LEU 62 OK 80 81 100 99 3.2-3.2 3.1=81, 1993/3.0=43...(23) QD2 LEU 62 + HB3 LEU 62 OK 80 81 100 99 2.3-2.4 3.1=81, 1993/3.0=43...(23) 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 3 assignments used, quality = 1.00: H ARG 63 + HB2 LEU 62 OK 99 100 100 99 2.7-2.8 6842/6831=62, 6845=51...(15) * H ARG 63 + HB3 LEU 62 OK 98 100 100 98 3.4-3.6 6845=49, 6844/1.8=42...(13) H GLU 56 - HB2 LEU 62 far 0 100 0 - 9.5-9.7 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 2.8-3.0 6832=100, 6831/3.0=81...(16) 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 2.8-2.8 1993/2.1=84, 4.3=70...(21) HA ARG 31 + HG3 ARG 31 OK 59 59 100 100 2.2-4.2 3.9=93, 929/1.8=68...(19) HB THR 30 - HG3 ARG 31 far 0 71 0 - 6.0-7.7 HA TYR 60 - HG LEU 62 far 0 100 0 - 6.4-6.6 HA ASP 73 - HG LEU 62 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (1.74, 1.63, 26.84 ppm; 2.63 A increased from 2.48 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HG LEU 62 OK 98 100 100 98 2.5-2.5 3.0=70, 6830/6832=31...(24) HB3 LEU 62 + HG LEU 62 OK 97 100 100 97 3.0-3.0 3.0=70, 1.8/2000=29...(22) Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (1.74, 1.63, 26.84 ppm; 2.63 A increased from 2.48 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + HG LEU 62 OK 98 100 100 98 2.5-2.5 3.0=70, 6831/6832=31...(24) * HB3 LEU 62 + HG LEU 62 OK 97 100 100 97 3.0-3.0 3.0=70, 1.8/2000=29...(22) Violated in 0 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 - 7.6-9.1 QD1 ILE 33 - HG LEU 62 far 0 83 0 - 9.8-10.2 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 4.6-4.7 6846=79, 6842/6832=72...(11) H ARG 31 + HG3 ARG 31 OK 84 84 100 100 2.8-4.2 6373=97, 6372/1.8=83...(15) H GLU 56 - HG LEU 62 far 0 100 0 - 9.3-9.6 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 3.9-4.0 6832/2.1=84, 6830/3.1=83...(17) H LEU 62 + QD1 LEU 62 OK 47 47 100 100 3.6-3.7 6832/2.1=84, 6831/3.1=83...(21) Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (4.14, 0.87, 24.35 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-2.1 1992=96, 2014/2.1=31...(27) HA LEU 62 - QD1 LEU 62 far 0 47 0 - 3.8-3.9 HA TYR 60 - QD1 LEU 62 far 0 47 0 - 5.9-6.0 HA TYR 60 - QD2 LEU 62 far 0 100 0 - 6.9-7.0 HA ASP 73 - QD1 LEU 62 far 0 38 0 - 9.3-10.2 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 4 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 98 100 100 98 3.2-3.2 3.1=68, 3.0/2022=37...(24) HB3 LEU 62 + QD2 LEU 62 OK 98 100 100 98 2.3-2.4 3.1=68, 3.0/2022=37...(24) HB2 LEU 62 + QD1 LEU 62 OK 47 47 100 99 2.2-2.3 3.1=68, 2015/2.1=31...(28) HB3 LEU 62 + QD1 LEU 62 OK 46 47 100 98 2.4-2.5 3.1=68, 2015/2.1=30...(26) 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 4 assignments used, quality = 1.00: HB2 LEU 62 + QD2 LEU 62 OK 98 100 100 98 3.2-3.2 3.1=68, 3.0/2022=37...(24) * HB3 LEU 62 + QD2 LEU 62 OK 98 100 100 98 2.3-2.4 3.1=68, 3.0/2022=37...(24) HB2 LEU 62 + QD1 LEU 62 OK 47 47 100 99 2.2-2.3 3.1=68, 2016/2.1=31...(28) HB3 LEU 62 + QD1 LEU 62 OK 47 47 100 98 2.4-2.5 3.1=68, 2016/2.1=30...(26) 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 6 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 HG3 ARG 66 - QD2 LEU 62 far 0 100 0 - 5.8-7.9 HG2 ARG 66 - QD2 LEU 62 far 0 100 0 - 6.7-8.5 HG3 ARG 66 - QD1 LEU 62 far 0 47 0 - 7.0-9.4 HG2 ARG 66 - QD1 LEU 62 far 0 47 0 - 7.9-9.9 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 4.7-4.8 3.6/2022=80, 6846/2.1=73...(9) H ARG 63 + QD1 LEU 62 OK 47 47 100 100 4.5-4.6 6846/2.1=73, 6842/4.7=61...(10) H GLU 56 - QD1 LEU 62 far 0 47 0 - 7.2-7.5 H GLU 56 - QD2 LEU 62 far 0 100 0 - 9.5-9.7 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 3.6-3.7 4.7=100 H LEU 62 + QD2 LEU 62 OK 47 47 100 100 3.9-4.0 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 5 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.8-3.9 1993/2.1=74, 3.9=65...(27) HA LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.0-2.1 1993=100, 2014/2.1=36...(28) HA TYR 60 - QD1 LEU 62 far 0 100 0 - 5.9-6.0 HA TYR 60 - QD2 LEU 62 far 0 47 0 - 6.9-7.0 HA ASP 73 - QD1 LEU 62 far 0 90 0 - 9.3-10.2 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 4 assignments used, quality = 1.00: * HB2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.2-2.3 3.1=100 HB3 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.4-2.5 3.1=100 HB2 LEU 62 + QD2 LEU 62 OK 47 47 100 100 3.2-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.3-2.4 3.1=100 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 4 assignments used, quality = 1.00: * HB3 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.4-2.5 3.1=100 HB2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.2-2.3 3.1=100 HB3 LEU 62 + QD2 LEU 62 OK 47 47 100 100 2.3-2.4 3.1=100 HB2 LEU 62 + QD2 LEU 62 OK 47 47 100 100 3.2-3.2 3.1=100 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 6 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 HG3 ARG 66 - QD2 LEU 62 far 0 47 0 - 5.8-7.9 HG2 ARG 66 - QD2 LEU 62 far 0 47 0 - 6.7-8.5 HG3 ARG 66 - QD1 LEU 62 far 0 100 0 - 7.0-9.4 HG2 ARG 66 - QD1 LEU 62 far 0 100 0 - 7.9-9.9 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): 2 out of 4 assignments used, quality = 1.00: * H ARG 63 + QD1 LEU 62 OK 100 100 100 100 4.5-4.6 6846/2.1=97, 6842/4.7=87...(10) H ARG 63 + QD2 LEU 62 OK 47 47 100 100 4.7-4.8 3.6/1993=99, 6846/2.1=97...(10) H GLU 56 - QD1 LEU 62 far 0 100 0 - 7.2-7.5 H GLU 56 - QD2 LEU 62 far 0 47 0 - 9.5-9.7 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 2.9-2.9 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 2.3-2.5 3.0=100 HB3 ARG 63 + HA ARG 63 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 ARG 65 - HA ARG 63 far 0 65 0 - 6.8-7.0 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 2.4-2.6 3.0=100 HB2 ARG 63 + HA ARG 63 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 ARG 65 - HA ARG 63 far 0 68 0 - 6.8-7.0 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 3.7-3.9 2067=97, 1.8/2042=73...(19) Violated in 2 structures by 0.00 A. Peak 2042 from cnoeabs.peaks (1.70, 4.03, 59.02 ppm; 3.88 A increased from 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 63 + HA ARG 63 OK 100 100 100 100 3.6-3.8 3.9=95, 1.8/2041=76...(19) Violated in 0 structures by 0.00 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 4.6-5.3 5.1=100 HB3 TYR 60 - HA ARG 63 far 0 95 0 - 7.3-7.6 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 4.5-5.5 5.1=100 HD3 ARG 65 + HA ARG 63 OK 69 100 80 86 4.3-6.3 6889/8487=60...(4) HD2 ARG 66 - HA ARG 63 far 0 100 0 - 8.4-11.1 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 + HB3 ARG 63 OK 100 100 100 100 3.6-4.1 1956=100, 1955/6850=57...(10) * HA TYR 60 + HB2 ARG 63 OK 25 100 25 99 4.7-4.9 1957/1.8=80, 8412/3.0=56...(10) HA LEU 62 - HB3 ARG 63 far 0 100 0 - 5.6-5.8 HA LEU 62 - HB2 ARG 63 far 0 100 0 - 6.5-6.6 HA PRO 43 - HB2 GLU 13 far 0 67 0 - 6.6-9.4 HA ASP 73 - HB3 ARG 63 far 0 87 0 - 9.8-11.4 Violated in 0 structures by 0.00 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 2.5-2.7 6850=100, 6853/3.0=61...(13) * H ARG 63 + HB2 ARG 63 OK 100 100 100 100 3.6-3.6 6850/1.8=88, 4.0=72...(12) 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 5 assignments used, quality = 1.00: * HA ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.3-2.5 3.0=100 HA ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.4-2.6 3.0=100 HA ALA 61 - HB3 ARG 63 far 0 93 0 - 6.7-7.0 HA ALA 61 - HB2 ARG 63 far 0 93 0 - 7.3-7.6 HD3 PRO 11 - HB2 GLU 13 far 0 99 0 - 8.7-10.6 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 4 assignments used, quality = 1.00: * HG2 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.4-3.0 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 - 7.6-8.6 HB3 GLU 56 - HB3 ARG 63 far 0 83 0 - 10.0-10.6 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 5 assignments used, quality = 1.00: * HG3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 42 - HB2 GLU 13 far 0 87 0 - 8.8-10.5 HB2 LYS 37 - HB2 GLU 13 far 0 61 0 - 9.4-10.9 QB ALA 77 - HB3 ARG 63 far 0 63 0 - 9.9-10.5 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 2.4-3.6 3.8=100 HD2 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.3-3.4 3.8=100 HB3 TYR 60 - HB3 ARG 63 far 0 94 0 - 5.8-6.3 HD2 ARG 36 - HB2 GLU 13 far 0 72 0 - 6.0-8.1 HB3 TYR 60 - HB2 ARG 63 far 0 95 0 - 6.5-6.8 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 2.4-3.8 3.8=100 HD3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.4-3.8 3.8=100 HD3 ARG 65 - HB2 ARG 63 far 0 100 0 - 5.8-7.5 HD3 ARG 65 - HB3 ARG 63 far 0 100 0 - 6.7-8.4 HD3 ARG 36 - HB2 GLU 13 far 0 79 0 - 7.1-8.8 HD2 ARG 66 - HB3 ARG 63 far 0 100 0 - 8.6-12.2 HD2 ARG 66 - HB2 ARG 63 far 0 100 0 - 9.0-12.2 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 + HB3 ARG 63 OK 100 100 100 100 4.0-4.2 6862/6850=79...(11) * H GLU 64 + HB2 ARG 63 OK 100 100 100 100 4.1-4.3 6866/3.0=76, 4.7=76...(9) HE ARG 36 - HB2 GLU 13 far 0 94 0 - 5.4-9.2 H GLY 58 - HB3 ARG 63 far 0 73 0 - 9.3-9.7 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 100 100 100 100 3.6-4.1 1957=100, 1955/6851=57...(10) HA TYR 60 + HB2 ARG 63 OK 25 100 25 99 4.7-4.9 1957/1.8=80, 8412/3.0=56...(10) HA LEU 62 - HB3 ARG 63 far 0 100 0 - 5.6-5.8 HA LEU 62 - HB2 ARG 63 far 0 100 0 - 6.5-6.6 HA PRO 43 - HB2 GLU 13 far 0 67 0 - 6.6-9.4 HA ASP 73 - HB3 ARG 63 far 0 87 0 - 9.8-11.4 Violated in 0 structures by 0.00 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 2.5-2.7 6851=100, 6853/3.0=61...(13) H ARG 63 + HB2 ARG 63 OK 100 100 100 100 3.6-3.6 6850/1.8=88, 4.0=72...(12) 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 5 assignments used, quality = 1.00: * HA ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.4-2.6 3.0=100 HA ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.3-2.5 3.0=100 HA ALA 61 - HB3 ARG 63 far 0 93 0 - 6.7-7.0 HA ALA 61 - HB2 ARG 63 far 0 93 0 - 7.3-7.6 HD3 PRO 11 - HB2 GLU 13 far 0 99 0 - 8.7-10.6 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 4 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 2.4-3.0 3.0=100 HB2 ARG 36 - HB2 GLU 13 far 0 93 0 - 7.6-8.6 HB3 GLU 56 - HB3 ARG 63 far 0 83 0 - 10.0-10.6 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 5 assignments used, quality = 1.00: * HG3 ARG 63 + HB3 ARG 63 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 MET 42 - HB2 GLU 13 far 0 87 0 - 8.8-10.5 HB2 LYS 37 - HB2 GLU 13 far 0 61 0 - 9.4-10.9 QB ALA 77 - HB3 ARG 63 far 0 63 0 - 9.9-10.5 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 2.3-3.4 3.8=100 HD2 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.4-3.6 3.8=100 HB3 TYR 60 - HB3 ARG 63 far 0 95 0 - 5.8-6.3 HD2 ARG 36 - HB2 GLU 13 far 0 72 0 - 6.0-8.1 HB3 TYR 60 - HB2 ARG 63 far 0 94 0 - 6.5-6.8 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 2.4-3.8 3.8=100 HD3 ARG 63 + HB2 ARG 63 OK 100 100 100 100 2.4-3.8 3.8=100 HD3 ARG 65 - HB2 ARG 63 far 0 100 0 - 5.8-7.5 HD3 ARG 65 - HB3 ARG 63 far 0 100 0 - 6.7-8.4 HD3 ARG 36 - HB2 GLU 13 far 0 79 0 - 7.1-8.8 HD2 ARG 66 - HB3 ARG 63 far 0 100 0 - 8.6-12.2 HD2 ARG 66 - HB2 ARG 63 far 0 100 0 - 9.0-12.2 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 4.0-4.2 6862/6851=79...(11) H GLU 64 + HB2 ARG 63 OK 100 100 100 100 4.1-4.3 6866/3.0=76, 4.7=76...(9) HE ARG 36 - HB2 GLU 13 far 0 94 0 - 5.4-9.2 H GLY 58 - HB3 ARG 63 far 0 73 0 - 9.3-9.7 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 2.2-3.6 6852=100, 6853/1.8=93...(13) Violated in 0 structures by 0.00 A. Peak 2067 from cnoeabs.peaks (4.03, 1.82, 27.88 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 63 + HG2 ARG 63 OK 100 100 100 100 3.7-3.9 2041=100, 2042/1.8=74...(19) HA ALA 61 - HG2 ARG 63 far 0 93 0 - 5.4-6.1 Violated in 2 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 2.4-3.0 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 - 7.7-9.1 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 2.4-3.0 3.0=100 HB2 ARG 65 - HG2 ARG 63 far 0 68 0 - 7.7-9.1 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 QB ALA 77 - HG2 ARG 63 far 0 63 0 - 8.8-10.6 HD3 LYS 80 - HG2 ARG 63 far 0 100 0 - 9.5-14.3 HB2 MET 76 - HG2 ARG 63 far 0 83 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (3.09, 1.82, 27.88 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 63 + HG2 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 60 - HG2 ARG 63 far 9 95 10 - 4.0-4.8 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 2.3-3.0 3.0=100 HD3 ARG 65 - HG2 ARG 63 far 0 100 0 - 5.6-7.5 HD2 ARG 66 - HG2 ARG 63 far 0 100 0 - 7.0-10.6 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 3.2-3.5 6866=100, 6867/1.8=100...(9) H GLY 58 - HG2 ARG 63 far 0 73 0 - 8.2-10.5 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 1 assignment used, quality = 1.00: * H ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.2-2.8 6853=100, 6852/1.8=95...(14) Violated in 0 structures by 0.00 A. Peak 2076 from cnoeabs.peaks (4.03, 1.70, 27.88 ppm; 3.99 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 63 + HG3 ARG 63 OK 100 100 100 100 3.6-3.8 3.9=100 HA ALA 61 - HG3 ARG 63 far 0 93 0 - 5.0-5.2 Violated in 0 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 2.6-3.0 3.0=100 HB3 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 65 - HG3 ARG 63 far 0 65 0 - 7.7-9.1 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 2.4-3.0 3.0=100 HB2 ARG 63 + HG3 ARG 63 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 65 - HG3 ARG 63 far 0 68 0 - 7.7-9.1 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 - 9.3-10.2 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 93 95 100 99 3.6-4.2 3.0/8412=48, 4.0/8416=31...(18) 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 2.2-3.0 3.0=100 HD3 ARG 65 - HG3 ARG 63 far 0 100 0 - 5.9-7.9 HD2 ARG 66 - HG3 ARG 63 far 0 100 0 - 6.6-10.5 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 2.7-3.2 6867=100, 6866/1.8=100...(8) H GLY 58 - HG3 ARG 63 far 0 73 0 - 8.6-9.5 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 1 assignment used, quality = 1.00: * H ARG 63 + HD2 ARG 63 OK 100 100 100 100 3.9-4.9 6853/3.0=98, 6852/3.0=95...(12) 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 4.6-5.3 5.1=94, 2041/3.0=87...(14) HA ALA 61 - HD2 ARG 63 far 0 93 0 - 6.9-8.1 Violated in 3 structures by 0.03 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: HB3 ARG 63 + HD2 ARG 63 OK 98 100 100 98 2.3-3.4 3.8=88, 3.0/2085=33...(8) * HB2 ARG 63 + HD2 ARG 63 OK 98 100 100 98 2.4-3.6 3.8=88, 3.0/2085=33...(8) HB2 ARG 65 - HD2 ARG 63 far 0 65 0 - 9.4-11.0 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 98 100 100 98 2.3-3.4 3.8=88, 3.0/2085=33...(8) HB2 ARG 63 + HD2 ARG 63 OK 98 100 100 98 2.4-3.6 3.8=88, 3.0/2085=33...(8) HB2 ARG 65 - HD2 ARG 63 far 0 68 0 - 9.4-11.0 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 2.3-3.0 3.0=100 HB3 GLU 56 - HD2 ARG 63 far 0 83 0 - 8.4-10.8 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 - 8.0-12.8 HB2 MET 76 - HD2 ARG 63 far 0 83 0 - 8.1-10.9 QB ALA 77 - HD2 ARG 63 far 0 63 0 - 8.6-10.6 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 - 7.1-9.5 HD2 ARG 66 - HD2 ARG 63 far 0 100 0 - 9.3-12.7 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 4.1-4.8 6853/3.0=98, 6852/3.0=96...(14) H ARG 31 + HD2 ARG 31 OK 79 79 100 100 1.9-5.8 6372/3.0=90, 6373/3.0=89...(17) H ARG 31 + HD3 ARG 31 OK 78 78 100 100 2.0-5.7 6372/3.0=90, 6373/3.0=89...(17) 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 = 0.67: * HA ARG 63 + HD3 ARG 63 OK 35 100 35 100 4.5-5.5 2041/3.0=73, 2042/3.0=72...(14) HA THR 30 + HD3 ARG 31 OK 33 77 60 72 2.9-7.0 7659/3.5=49, 6366/6.0=36...(4) HA THR 30 + HD2 ARG 31 OK 23 78 40 74 3.1-7.1 7659/3.5=49, 6366/6.0=36...(5) HA2 GLY 32 - HD2 ARG 31 far 4 79 5 - 4.9-8.3 HA2 GLY 32 - HD3 ARG 31 far 4 78 5 - 3.9-8.2 HA ILE 33 - HD3 ARG 31 far 0 77 0 - 6.5-10.8 HA ILE 33 - HD2 ARG 31 far 0 78 0 - 6.6-11.3 HA ALA 61 - HD3 ARG 63 far 0 93 0 - 6.7-8.0 Violated in 10 structures by 0.03 A. Peak 2095 from cnoeabs.peaks (1.98, 3.19, 43.54 ppm; 3.88 A increased from 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.4-3.8 3.8=100 HB3 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.4-3.8 3.8=100 HB2 ARG 65 - HD3 ARG 63 far 0 65 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (1.98, 3.19, 43.54 ppm; 3.88 A increased from 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.4-3.8 3.8=100 HB2 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.4-3.8 3.8=100 HB2 ARG 65 - HD3 ARG 63 far 0 68 0 - 10.0-11.1 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 4 assignments used, quality = 1.00: * HG2 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 29 - HD2 ARG 31 far 0 43 0 - 7.8-12.5 HG LEU 29 - HD3 ARG 31 far 0 42 0 - 8.0-12.5 HB3 GLU 56 - HD3 ARG 63 far 0 83 0 - 8.7-10.1 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 6 assignments used, quality = 1.00: * HG3 ARG 63 + HD3 ARG 63 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 31 + HD2 ARG 31 OK 73 73 100 100 2.2-3.0 3.0=100 HG2 ARG 31 + HD3 ARG 31 OK 72 72 100 100 2.2-3.0 3.0=100 HD3 LYS 80 - HD3 ARG 63 far 0 100 0 - 8.1-12.0 HB2 MET 76 - HD3 ARG 63 far 0 83 0 - 8.2-10.7 QB ALA 77 - HD3 ARG 63 far 0 63 0 - 8.7-10.0 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 - 3.6-5.6 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 - 7.9-8.6 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 2.4-2.5 3.0=100 HG3 GLN 83 - HA LYS 84 far 3 35 10 - 3.4-7.3 HG2 GLN 83 - HA LYS 84 far 0 36 0 - 4.9-6.7 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 5 assignments used, quality = 1.00: * HB3 GLU 64 + HA GLU 64 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 84 + HA LYS 84 OK 31 31 100 100 2.4-3.0 3.0=100 HG LEU 29 - HA MET 27 far 0 58 0 - 5.6-6.3 HB3 ARG 66 - HA GLU 64 far 0 97 0 - 7.3-7.5 HB2 LEU 29 - HA MET 27 far 0 59 0 - 7.6-8.1 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 2.4-2.5 2126=91, 1.8/2133=59...(10) HG3 GLU 49 - HA LYS 84 far 0 36 0 - 8.8-12.5 HG2 MET 42 - HA LYS 84 far 0 37 0 - 9.2-14.1 HG2 GLU 56 - HA LYS 84 far 0 20 0 - 9.3-14.7 HB3 MET 42 - HA LYS 84 far 0 39 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (2.52, 4.33, 55.59 ppm; 3.22 A): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 64 + HA GLU 64 OK 99 100 100 99 3.1-3.6 1.8/2106=68, 2133=65...(10) HG2 MET 27 + HA MET 27 OK 48 49 100 98 2.3-3.7 4.1=49, 1.8/826=31...(20) HG3 MET 27 + HA MET 27 OK 45 46 100 98 3.0-3.7 4.1=49, 1.8/818=31...(20) 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 3.2-3.3 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): 1 out of 2 assignments used, quality = 1.00: * HA ALA 61 + HB2 GLU 64 OK 100 100 100 100 4.1-4.8 1979=100, 2117/1.8=91...(12) HA ARG 63 - HB2 GLU 64 far 0 93 0 - 6.5-6.5 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 3.7-3.7 6871=100, 6872/1.8=93...(13) 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 2.4-2.5 3.0=100 HA VAL 69 - HB2 GLU 64 far 0 99 0 - 8.3-8.7 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 far 0 97 0 - 5.6-6.0 HB3 GLU 72 - HB2 GLU 64 far 0 83 0 - 8.9-11.1 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 2.4-2.7 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 1 assignment used, quality = 1.00: * HG3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.9-3.0 3.0=100 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 4.2-4.4 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): 1 out of 2 assignments used, quality = 1.00: * HA ALA 61 + HB3 GLU 64 OK 100 100 100 100 2.5-3.1 1979/1.8=69...(12) HA ARG 63 - HB3 GLU 64 far 0 93 0 - 5.7-5.9 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 2.5-2.6 6872=100, 6871/1.8=69...(15) H GLY 58 - HB3 GLU 64 far 0 73 0 - 9.7-10.1 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 3.0-3.0 3.0=100 HA VAL 69 - HB3 GLU 64 far 0 99 0 - 7.1-7.3 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 - 9.8-12.6 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 2.9-3.0 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 1 assignment used, quality = 1.00: * HG3 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.3-2.4 3.0=100 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 3.5-3.7 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 1 assignment used, quality = 1.00: * H GLU 64 + HG2 GLU 64 OK 100 100 100 100 3.1-3.9 6873=100, 6874/1.8=84...(12) 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 2.4-2.5 2106=100, 2133/1.8=63...(10) HA VAL 69 - HG2 GLU 64 far 0 99 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (2.39, 2.28, 37.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.4-2.7 3.0=100 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 2.9-3.0 3.0=100 HB3 ARG 66 - HG2 GLU 64 far 0 97 0 - 7.8-8.0 HB3 GLU 72 - HG2 GLU 64 far 0 83 0 - 9.1-11.3 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 1 assignment used, quality = 1.00: * HG3 GLU 64 + HG2 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.8-2.9 6874=100, 6873/1.8=74...(12) H GLY 58 - HG3 GLU 64 far 0 73 0 - 9.4-9.8 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 3.1-3.6 2106/1.8=84, 4.1=76...(10) HA VAL 69 - HG3 GLU 64 far 0 99 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (2.39, 2.52, 37.10 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.9-3.0 3.0=100 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 2.3-2.4 3.0=100 HB3 ARG 66 - HG3 GLU 64 far 0 97 0 - 6.7-7.6 HB3 GLU 72 - HG3 GLU 64 far 0 83 0 - 8.0-10.7 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 4.6-4.8 6882=100, 6875/6874=99...(6) 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...(11) 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 2.3-3.0 3.0=100 HB2 ARG 63 - HA ARG 65 far 0 65 0 - 7.5-7.6 HB3 ARG 63 - HA ARG 65 far 0 68 0 - 7.5-7.5 QE MET 59 - HA ARG 65 far 0 92 0 - 8.9-9.0 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 = 0.99: * HG2 ARG 65 + HA ARG 65 OK 99 100 100 99 2.6-3.2 3.9=58, 6886/6883=54...(14) HG3 ARG 65 + HA ARG 65 OK 54 100 55 99 3.5-3.9 3.9=58, 1.8/2167=33...(15) 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 = 0.99: HG2 ARG 65 + HA ARG 65 OK 99 100 100 99 2.6-3.2 3.9=58, 6887/6883=54...(14) * HG3 ARG 65 + HA ARG 65 OK 54 100 55 99 3.5-3.9 3.9=58, 1.8/2167=33...(15) Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (3.23, 3.84, 56.67 ppm; 4.60 A increased from 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 65 + HA ARG 65 OK 100 100 100 100 3.2-4.4 2185=98, 1.8/2194=81...(12) Violated in 0 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 2.4-4.3 2194=100, 1.8/2185=76...(15) HD2 ARG 66 - HA ARG 65 far 0 100 0 - 6.2-7.3 HD3 ARG 63 - HA ARG 65 far 0 100 0 - 9.4-9.6 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 2.5-2.5 6893=100, 6890/6883=64...(7) 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 2.3-3.0 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 2.3-2.7 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 2.3-2.7 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 2.0-3.6 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 2.0-3.8 3.4=100 HD2 ARG 66 - HB2 ARG 65 far 5 100 5 - 4.9-7.2 HD3 ARG 63 - HB2 ARG 65 far 0 100 0 - 10.0-11.1 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 4.4-4.4 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): 1 out of 2 assignments used, quality = 1.00: * H ARG 65 + HB3 ARG 65 OK 100 100 100 100 3.7-4.0 4.0=100 H ALA 39 - HG LEU 41 poor 18 37 70 70 4.6-6.4 3.6/8988=44, 6535/5.3=27...(5) 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 HA GLU 40 - HG LEU 41 far 0 38 0 - 5.2-5.7 HB2 SER 86 - HG LEU 41 far 0 47 0 - 6.0-22.8 HB3 SER 86 - HG LEU 41 far 0 49 0 - 6.0-23.7 HA GLN 71 - HG LEU 41 far 0 57 0 - 8.5-10.0 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 - 4.4-5.6 HG2 GLU 75 - HG LEU 41 far 0 61 0 - 5.2-7.2 QE MET 82 - HG LEU 41 far 0 37 0 - 8.2-9.3 HG3 PRO 43 - HG LEU 41 far 0 69 0 - 8.3-9.2 HB3 ARG 36 - HG LEU 41 far 0 40 0 - 8.5-9.7 HB2 ARG 63 - HB3 ARG 65 far 0 65 0 - 8.5-9.0 HG2 GLU 13 - HG LEU 41 far 0 56 0 - 8.7-11.1 HB3 ARG 63 - HB3 ARG 65 far 0 68 0 - 9.0-9.3 HB VAL 81 - HG LEU 41 far 0 54 0 - 9.4-10.1 HB2 GLU 13 - HG LEU 41 far 0 37 0 - 9.5-11.3 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: HG3 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.2-2.5 2.9=100 * HG2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 36 - HG LEU 41 far 0 56 0 - 8.1-9.0 HG3 ARG 36 - HG LEU 41 far 0 56 0 - 8.5-10.6 HB3 LEU 35 - HG LEU 41 far 0 42 0 - 8.5-10.4 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 2.2-2.5 2.9=100 HG2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 36 - HG LEU 41 far 0 57 0 - 8.1-9.0 HG3 ARG 36 - HG LEU 41 far 0 57 0 - 8.5-10.6 HB3 LEU 35 - HG LEU 41 far 0 40 0 - 8.5-10.4 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 1 assignment used, quality = 1.00: * HD2 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.4-4.2 3.4=100 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 2 assignments used, quality = 1.00: * HD3 ARG 65 + HB3 ARG 65 OK 100 100 100 100 2.9-4.0 3.4=100 HD2 ARG 66 - HB3 ARG 65 far 0 100 0 - 5.7-8.1 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 4.3-4.4 4.3=100 HE22 GLN 71 - HG LEU 41 poor 7 35 20 - 6.3-7.5 H LYS 84 - HG LEU 41 far 0 66 0 - 9.9-15.6 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 2.6-2.8 6886=100, 6883/3.9=55...(17) H ARG 65 + HG3 ARG 65 OK 55 100 55 100 4.2-4.3 6886/1.8=83, 6883/3.9=55...(16) H ALA 39 - HG2 ARG 36 far 0 48 0 - 5.3-6.1 H GLU 14 - HG3 ARG 36 far 0 80 0 - 5.6-8.6 H ALA 39 - HG3 ARG 36 far 0 48 0 - 6.2-6.7 H GLU 14 - HG2 ARG 36 far 0 80 0 - 6.7-7.8 H ASP 18 - HG3 ARG 36 far 0 55 0 - 7.6-10.4 H ASP 18 - HG2 ARG 36 far 0 55 0 - 8.8-9.5 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 4 assignments used, quality = 1.00: HA ARG 65 + HG3 ARG 65 OK 99 100 100 99 3.5-3.9 3.9=65, 2143/1.8=48...(15) * HA ARG 65 + HG2 ARG 65 OK 99 100 100 99 2.6-3.2 3.9=65, 6883/6886=58...(14) HA GLU 40 - HG2 ARG 36 far 0 51 0 - 6.1-6.5 HA GLU 40 - HG3 ARG 36 far 0 51 0 - 7.0-7.5 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 13 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 2.3-2.7 2.9=100 HB3 ARG 36 + HG3 ARG 36 OK 53 53 100 100 2.2-3.0 3.0=100 HB3 ARG 36 + HG2 ARG 36 OK 53 53 100 100 2.4-2.9 3.0=100 HG2 GLU 13 - HG3 ARG 36 lone 6 72 85 10 2.8-5.3 7324/7822=9 HG2 GLU 13 - HG2 ARG 36 lone 4 72 50 10 3.5-4.6 7324/7822=9 HB2 GLU 13 - HG3 ARG 36 far 0 48 0 - 5.4-7.5 HB2 GLU 13 - HG2 ARG 36 far 0 48 0 - 5.5-6.5 HB2 ARG 63 - HG2 ARG 65 far 0 65 0 - 6.1-6.4 HB3 ARG 63 - HG2 ARG 65 far 0 68 0 - 6.9-7.1 HB2 ARG 63 - HG3 ARG 65 far 0 65 0 - 7.7-8.0 HB3 ARG 63 - HG3 ARG 65 far 0 68 0 - 8.5-8.7 QE MET 59 - HG2 ARG 65 far 0 92 0 - 9.2-9.7 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 + HG3 ARG 65 OK 100 100 100 100 2.2-2.5 2.9=100 * HB3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 13 - HG2 ARG 36 lone 2 80 60 3 3.3-4.4 HG3 GLU 13 - HG3 ARG 36 lone 1 80 40 3 3.5-6.0 1.8/2177=2 HB3 GLU 40 - HG2 ARG 36 far 0 64 0 - 4.5-6.0 HB3 GLU 13 - HG3 ARG 36 far 0 51 0 - 4.8-6.9 HB3 GLU 13 - HG2 ARG 36 far 0 51 0 - 5.3-6.4 HB3 GLU 40 - HG3 ARG 36 far 0 64 0 - 5.5-7.6 HG LEU 41 - HG2 ARG 36 far 0 68 0 - 8.1-9.0 HG LEU 41 - HG3 ARG 36 far 0 68 0 - 8.5-10.6 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 2.2-3.0 3.0=100 HD2 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 74 74 100 100 2.3-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 74 74 100 100 2.6-3.0 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 7 assignments used, quality = 1.00: * HD3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 60 60 100 100 2.3-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 60 60 100 100 2.6-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 100 0 - 6.9-8.7 HD2 ARG 66 - HG3 ARG 65 far 0 100 0 - 7.5-9.3 HD3 ARG 63 - HG2 ARG 65 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (8.20, 1.56, 27.30 ppm; 5.11 A increased from 4.81 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 66 + HG2 ARG 65 OK 100 100 100 100 4.8-5.0 4.8=100 H ARG 66 - HG3 ARG 65 far 0 100 0 - 5.8-6.0 HE22 GLN 71 - HG3 ARG 36 far 0 46 0 - 6.9-10.5 HE22 GLN 71 - HG2 ARG 36 far 0 46 0 - 7.6-9.4 H LEU 20 - HG3 ARG 36 far 0 85 0 - 9.7-11.8 Violated in 0 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 + HG2 ARG 65 OK 100 100 100 100 2.6-2.8 6887=100, 6883/3.9=55...(17) * H ARG 65 + HG3 ARG 65 OK 55 100 55 100 4.2-4.3 6886/1.8=83, 6883/3.9=55...(16) H ALA 39 - HG2 ARG 36 far 0 50 0 - 5.3-6.1 H GLU 14 - HG3 ARG 36 far 0 81 0 - 5.6-8.6 H ALA 39 - HG3 ARG 36 far 0 50 0 - 6.2-6.7 H GLU 14 - HG2 ARG 36 far 0 81 0 - 6.7-7.8 H ASP 18 - HG3 ARG 36 far 0 57 0 - 7.6-10.4 H ASP 18 - HG2 ARG 36 far 0 57 0 - 8.8-9.5 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 4 assignments used, quality = 1.00: * HA ARG 65 + HG3 ARG 65 OK 99 100 100 99 3.5-3.9 3.9=65, 2143/1.8=48...(15) HA ARG 65 + HG2 ARG 65 OK 99 100 100 99 2.6-3.2 3.9=65, 6883/6887=58...(14) HA GLU 40 - HG2 ARG 36 far 0 52 0 - 6.1-6.5 HA GLU 40 - HG3 ARG 36 far 0 52 0 - 7.0-7.5 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 13 assignments used, quality = 1.00: * HB2 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.3-2.7 2.9=100 HB2 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 ARG 36 + HG3 ARG 36 OK 55 55 100 100 2.2-3.0 3.0=100 HB3 ARG 36 + HG2 ARG 36 OK 55 55 100 100 2.4-2.9 3.0=100 HG2 GLU 13 - HG3 ARG 36 lone 6 74 85 10 2.8-5.3 7324/7822=9 HG2 GLU 13 - HG2 ARG 36 lone 4 74 50 11 3.5-4.6 7324/7822=9 HB2 GLU 13 - HG3 ARG 36 far 0 50 0 - 5.4-7.5 HB2 GLU 13 - HG2 ARG 36 far 0 50 0 - 5.5-6.5 HB2 ARG 63 - HG2 ARG 65 far 0 65 0 - 6.1-6.4 HB3 ARG 63 - HG2 ARG 65 far 0 68 0 - 6.9-7.1 HB2 ARG 63 - HG3 ARG 65 far 0 65 0 - 7.7-8.0 HB3 ARG 63 - HG3 ARG 65 far 0 68 0 - 8.5-8.7 QE MET 59 - HG2 ARG 65 far 0 92 0 - 9.2-9.7 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 2.2-2.5 2.9=100 HB3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 13 - HG2 ARG 36 lone 2 81 60 3 3.3-4.4 HG3 GLU 13 - HG3 ARG 36 lone 1 81 40 3 3.5-6.0 1.8/2177=2 HB3 GLU 40 - HG2 ARG 36 far 0 66 0 - 4.5-6.0 HB3 GLU 13 - HG3 ARG 36 far 0 52 0 - 4.8-6.9 HB3 GLU 13 - HG2 ARG 36 far 0 52 0 - 5.3-6.4 HB3 GLU 40 - HG3 ARG 36 far 0 66 0 - 5.5-7.6 HG LEU 41 - HG2 ARG 36 far 0 70 0 - 8.1-9.0 HG LEU 41 - HG3 ARG 36 far 0 70 0 - 8.5-10.6 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 2.4-2.9 3.0=100 HD2 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 75 75 100 100 2.3-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 75 75 100 100 2.6-3.0 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 7 assignments used, quality = 1.00: HD3 ARG 65 + HG2 ARG 65 OK 100 100 100 100 2.3-2.9 3.0=100 * HD3 ARG 65 + HG3 ARG 65 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 ARG 36 + HG3 ARG 36 OK 61 61 100 100 2.3-3.0 3.0=100 HD3 ARG 36 + HG2 ARG 36 OK 61 61 100 100 2.6-3.0 3.0=100 HD2 ARG 66 - HG2 ARG 65 far 0 100 0 - 6.9-8.7 HD2 ARG 66 - HG3 ARG 65 far 0 100 0 - 7.5-9.3 HD3 ARG 63 - HG2 ARG 65 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (8.20, 1.56, 27.30 ppm; 5.11 A increased from 4.81 A): 1 out of 5 assignments used, quality = 1.00: H ARG 66 + HG2 ARG 65 OK 100 100 100 100 4.8-5.0 4.8=100 ! H ARG 66 - HG3 ARG 65 far 0 100 0 - 5.8-6.0 HE22 GLN 71 - HG3 ARG 36 far 0 48 0 - 6.9-10.5 HE22 GLN 71 - HG2 ARG 36 far 0 48 0 - 7.6-9.4 H LEU 20 - HG3 ARG 36 far 0 87 0 - 9.7-11.8 Violated in 0 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 3.4-4.4 6888=100, 6886/3.0=93...(12) H ASP 18 - HD3 ARG 25 far 0 50 0 - 9.7-12.4 H ASP 18 - HD2 ARG 25 far 0 50 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (3.84, 3.23, 43.12 ppm; 4.63 A increased from 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 65 + HD2 ARG 65 OK 100 100 100 100 3.2-4.4 2145=100, 2146/1.8=81...(12) Violated in 0 structures by 0.00 A. Peak 2186 from cnoeabs.peaks (1.95, 3.23, 43.12 ppm; 3.84 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.0-3.6 3.4=100 HB2 ARG 63 - HD2 ARG 65 far 0 65 0 - 5.9-8.0 HB3 ARG 63 - HD2 ARG 65 far 0 68 0 - 6.9-8.7 QE MET 59 - HD2 ARG 65 far 0 92 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2187 from cnoeabs.peaks (2.06, 3.23, 43.12 ppm; 3.83 A increased from 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 2.2-4.0 3.8=100 HB3 ARG 25 + HD3 ARG 25 OK 48 48 100 100 2.5-4.2 3.8=100 HB3 LYS 26 - HD3 ARG 25 far 0 75 0 - 5.6-9.5 HB3 LYS 26 - HD2 ARG 25 far 0 75 0 - 6.0-9.6 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 2.2-3.0 3.0=100 HG3 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 LEU 35 - HD2 ARG 25 far 0 50 0 - 9.5-13.1 HB3 LEU 35 - HD3 ARG 25 far 0 50 0 - 9.5-12.8 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 2.4-2.9 3.0=100 HG2 ARG 65 + HD2 ARG 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 35 - HD2 ARG 25 far 0 48 0 - 9.5-13.1 HB3 LEU 35 - HD3 ARG 25 far 0 48 0 - 9.5-12.8 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 3 assignments used, quality = 1.00: * HD3 ARG 65 + HD2 ARG 65 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HD2 ARG 65 far 0 100 0 - 5.6-9.8 HD3 ARG 63 - HD2 ARG 65 far 0 100 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (8.10, 3.19, 43.12 ppm; 5.48 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.8-4.0 6889=100, 6887/3.0=98...(18) H ARG 65 - HD2 ARG 66 far 10 96 10 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 2194 from cnoeabs.peaks (3.84, 3.19, 43.12 ppm; 4.49 A increased from 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.4-4.3 2146=98, 2145/1.8=76...(15) HA ARG 65 - HD2 ARG 66 far 0 96 0 - 6.2-7.3 HA3 GLY 58 - HD2 ARG 66 far 0 95 0 - 8.5-12.7 HA GLN 71 - HD2 ARG 31 far 0 84 0 - 9.0-13.9 HA GLN 71 - HD3 ARG 31 far 0 84 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (1.95, 3.19, 43.12 ppm; 3.94 A increased from 3.70 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.0-3.8 3.4=100 HB2 ARG 65 - HD2 ARG 66 far 0 96 0 - 4.9-7.2 HB2 ARG 63 - HD3 ARG 65 far 0 65 0 - 5.8-7.5 HB3 ARG 63 - HD3 ARG 65 far 0 68 0 - 6.7-8.4 HB VAL 69 - HD2 ARG 66 far 0 92 0 - 7.6-10.8 HB VAL 69 - HD2 ARG 31 far 0 93 0 - 8.5-13.0 HB3 ARG 63 - HD2 ARG 66 far 0 61 0 - 8.6-12.2 HB VAL 69 - HD3 ARG 31 far 0 93 0 - 8.6-12.7 QE MET 59 - HD3 ARG 65 far 0 92 0 - 8.7-10.9 HB2 ARG 63 - HD2 ARG 66 far 0 59 0 - 9.0-12.2 QE MET 59 - HD2 ARG 66 far 0 85 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 2196 from cnoeabs.peaks (2.06, 3.19, 43.12 ppm; 4.20 A increased from 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.9-4.0 3.4=100 HB3 ARG 65 - HD2 ARG 66 far 0 96 0 - 5.7-8.1 HB2 GLU 72 - HD2 ARG 66 far 0 91 0 - 7.6-11.4 Violated in 0 structures by 0.00 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 2.3-2.9 3.0=100 HG3 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 ARG 65 - HD2 ARG 66 far 0 96 0 - 6.9-8.7 HG3 ARG 65 - HD2 ARG 66 far 0 96 0 - 7.5-9.3 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: HG2 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.3-2.9 3.0=100 * HG3 ARG 65 + HD3 ARG 65 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 ARG 65 - HD2 ARG 66 far 0 96 0 - 6.9-8.7 HG3 ARG 65 - HD2 ARG 66 far 0 96 0 - 7.5-9.3 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 - 5.6-9.8 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 2.9-2.9 3.0=100 H THR 30 - HA ARG 66 far 0 71 0 - 9.4-9.9 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 1 assignment used, quality = 1.00: * HB2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 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 2.5-2.6 3.0=100 HB3 GLU 64 - HA ARG 66 far 0 97 0 - 5.6-6.0 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: * HG2 ARG 66 + HA ARG 66 OK 99 100 100 99 2.2-3.8 3.9=72, 6913/6910=36...(17) HG3 ARG 66 + HA ARG 66 OK 99 100 100 99 2.3-3.7 3.9=72, 4.8/6910=34...(17) HG LEU 62 - HA ARG 66 far 0 100 0 - 7.7-8.0 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: HG2 ARG 66 + HA ARG 66 OK 99 100 100 99 2.2-3.8 3.9=72, 6914/6910=36...(17) * HG3 ARG 66 + HA ARG 66 OK 99 100 100 99 2.3-3.7 3.9=72, 4.8/6910=34...(17) HG LEU 62 - HA ARG 66 far 0 100 0 - 7.7-8.0 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 2.3-2.3 6910=100, 6921/8581=32...(12) 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 2.7-3.6 6901=100, 2220/1.8=41...(12) H LYS 84 + HB2 LYS 84 OK 54 56 100 98 2.2-3.7 7212=90, 2866/1.8=39...(8) H GLY 52 - HB2 LYS 84 far 0 56 0 - 8.5-15.7 H THR 30 - HB2 ARG 66 far 0 71 0 - 8.8-9.9 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 poor 17 58 30 - 4.5-7.7 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): 2 out of 5 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 far 0 97 0 - 3.3-4.6 HB3 GLU 56 - HB2 LYS 84 far 0 29 0 - 8.8-15.4 HB3 GLU 72 - HB2 ARG 66 far 0 98 0 - 9.3-11.6 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 3 assignments used, quality = 1.00: * HG2 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 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 - 6.7-8.6 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 3 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 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 - 6.7-8.6 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 3.5-4.0 3.7=100 HD3 ARG 65 - HB2 ARG 66 far 0 100 0 - 6.0-7.2 HD3 ARG 63 - HB2 ARG 66 far 0 100 0 - 8.8-10.7 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 2.5-3.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (8.25, 1.79, 33.29 ppm; 4.75 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HB2 ARG 66 OK 100 100 100 100 4.5-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (8.20, 1.87, 33.29 ppm; 3.96 A increased from 3.72 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 66 + HB3 ARG 66 OK 100 100 100 100 3.8-3.9 4.0=96, 6901/1.8=90...(12) H LYS 84 + HB3 LYS 84 OK 64 65 100 100 2.4-4.1 4.0=94, 7212/1.8=82...(9) H THR 30 - HB3 ARG 66 far 0 71 0 - 7.7-8.2 H GLY 52 - HB3 LYS 84 far 0 65 0 - 8.9-15.8 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 2.5-2.6 3.0=100 HA MET 82 - HB3 LYS 84 far 0 67 0 - 4.5-8.4 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 4 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 LYS 84 far 0 68 0 - 8.6-12.4 HB3 GLU 49 - HB3 LYS 84 far 0 65 0 - 8.8-13.2 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 3 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 2.6-3.0 3.0=100 HG LEU 62 - HB3 ARG 66 far 0 100 0 - 7.7-8.3 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 3 assignments used, quality = 1.00: * HG3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.6-3.0 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 - 7.7-8.3 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 3.0-4.0 3.7=100 HD3 ARG 65 - HB3 ARG 66 far 0 100 0 - 7.6-8.4 HD2 ARG 31 - HB3 ARG 66 far 0 100 0 - 9.5-13.9 HD3 ARG 31 - HB3 ARG 66 far 0 100 0 - 9.7-13.8 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 2.0-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (8.25, 1.87, 33.29 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HB3 ARG 66 OK 100 100 100 100 4.1-4.2 6910/3.0=86, 4.6=77...(11) Violated in 0 structures by 0.00 A. Peak 2229 from cnoeabs.peaks (8.20, 1.63, 30.46 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.8-3.9 6901/3.0=75, 4.9=57...(16) * H ARG 66 + HG2 ARG 66 OK 95 100 95 100 3.1-4.8 6901/3.0=75, 4.9=57...(15) H THR 30 - HG2 ARG 66 far 0 71 0 - 9.1-10.6 H THR 30 - HG3 ARG 66 far 0 71 0 - 9.2-11.1 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 + HG2 ARG 66 OK 100 100 100 100 2.2-3.8 3.9=87, 6910/6913=42...(17) HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.7 3.9=87, 6910/4.8=40...(17) 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 2 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.87, 1.63, 30.46 ppm; 3.42 A): 3 out of 5 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 2.6-3.0 3.0=100 HB3 GLU 64 + HG3 ARG 66 OK 84 96 95 92 3.2-4.3 8505=59, 8997/3.9=32...(9) HB3 GLU 64 - HG2 ARG 66 far 5 97 5 - 2.3-5.2 HB3 GLU 72 - HG2 ARG 66 far 0 98 0 - 9.4-13.0 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 2.2-2.5 3.0=100 HD2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 ARG 65 - HG3 ARG 66 far 0 100 0 - 4.9-6.9 HD3 ARG 65 - HG2 ARG 66 far 0 100 0 - 5.4-7.7 HD3 ARG 63 - HG2 ARG 66 far 0 100 0 - 8.4-12.0 HD3 ARG 63 - HG3 ARG 66 far 0 100 0 - 8.6-10.5 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 2.4-3.0 3.0=100 HD3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (8.25, 1.63, 30.46 ppm; 4.78 A increased from 4.25 A): 1 out of 2 assignments used, quality = 0.90: * H VAL 67 + HG2 ARG 66 OK 90 100 90 100 4.6-5.4 6913=100, 6910/3.9=84...(9) H VAL 67 - HG3 ARG 66 far 10 100 10 - 4.6-5.5 Violated in 2 structures by 0.06 A. Peak 2238 from cnoeabs.peaks (8.20, 1.63, 30.46 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.8-3.9 6901/3.0=75, 4.9=58...(16) H ARG 66 + HG2 ARG 66 OK 95 100 95 100 3.1-4.8 6901/3.0=75, 4.9=58...(15) H THR 30 - HG2 ARG 66 far 0 71 0 - 9.1-10.6 H THR 30 - HG3 ARG 66 far 0 71 0 - 9.2-11.1 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 + HG2 ARG 66 OK 100 100 100 100 2.2-3.8 3.9=87, 6910/6914=42...(17) * HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.7 3.9=87, 6910/4.8=40...(17) 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 2 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 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 2241 from cnoeabs.peaks (1.87, 1.63, 30.46 ppm; 3.41 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 64 + HG3 ARG 66 OK 84 97 95 91 3.2-4.3 8505=58, 8997/3.9=31...(9) HB3 GLU 64 - HG2 ARG 66 far 5 96 5 - 2.3-5.2 HB3 GLU 72 - HG2 ARG 66 far 0 98 0 - 9.4-13.0 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 2.4-2.9 3.0=100 HD2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-2.5 3.0=100 HD3 ARG 65 - HG3 ARG 66 far 0 100 0 - 4.9-6.9 HD3 ARG 65 - HG2 ARG 66 far 0 100 0 - 5.4-7.7 HD3 ARG 63 - HG2 ARG 66 far 0 100 0 - 8.4-12.0 HD3 ARG 63 - HG3 ARG 66 far 0 100 0 - 8.6-10.5 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 2.4-3.0 3.0=100 HD3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (8.25, 1.63, 30.46 ppm; 4.80 A increased from 4.27 A): 2 out of 2 assignments used, quality = 0.97: H VAL 67 + HG2 ARG 66 OK 95 100 95 100 4.6-5.4 6914=100, 6910/3.9=84...(9) * H VAL 67 + HG3 ARG 66 OK 35 100 35 100 4.6-5.5 4.8=98, 6910/3.9=84...(10) Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (1.79, 3.19, 42.96 ppm; 3.80 A increased from 3.04 A): 5 out of 7 assignments used, quality = 1.00: * HB2 ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.5-4.0 3.7=100 HB3 ARG 31 + HD3 ARG 31 OK 78 78 100 100 2.0-3.9 3.5=100 HB2 ARG 31 + HD3 ARG 31 OK 78 78 100 100 2.2-4.0 3.5=100 HB2 ARG 31 + HD2 ARG 31 OK 77 77 100 100 2.1-4.2 3.5=100 HB3 ARG 31 + HD2 ARG 31 OK 77 77 100 100 2.1-4.2 3.5=100 HB2 ARG 66 - HD3 ARG 65 far 0 96 0 - 6.0-7.2 QE MET 76 - HD2 ARG 66 far 0 100 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (1.87, 3.19, 42.96 ppm; 3.98 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.0-4.0 3.7=100 HB3 GLU 64 - HD2 ARG 66 far 10 97 10 - 3.0-6.2 HB3 GLU 64 - HD3 ARG 65 far 0 90 0 - 5.0-6.4 HB2 LEU 29 - HD2 ARG 31 far 0 59 0 - 5.7-10.1 HB2 LEU 29 - HD3 ARG 31 far 0 59 0 - 5.7-10.2 HB3 ARG 66 - HD3 ARG 65 far 0 96 0 - 7.6-8.4 HB2 GLN 71 - HD2 ARG 31 far 0 68 0 - 7.8-13.4 HG LEU 29 - HD2 ARG 31 far 0 55 0 - 7.8-12.5 HG LEU 29 - HD3 ARG 31 far 0 56 0 - 8.0-12.5 HB2 GLN 71 - HD3 ARG 31 far 0 69 0 - 8.1-13.4 HB3 GLU 72 - HD2 ARG 66 far 0 98 0 - 8.4-11.3 HB3 ARG 66 - HD2 ARG 31 far 0 77 0 - 9.5-13.9 HB3 ARG 66 - HD3 ARG 31 far 0 78 0 - 9.7-13.8 Violated in 1 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: HG3 ARG 66 + HD2 ARG 66 OK 92 100 100 92 2.4-2.9 3.0=89, ~8525=11...(7) * HG2 ARG 66 + HD2 ARG 66 OK 92 100 100 92 2.2-2.5 3.0=89, ~8525=11...(7) HG3 ARG 31 + HD3 ARG 31 OK 72 75 100 96 2.3-3.0 3.0=91, 963/3.5=18...(7) HG3 ARG 31 + HD2 ARG 31 OK 71 74 100 96 2.3-3.0 3.0=91, 963/3.5=18...(7) HG3 ARG 66 - HD3 ARG 65 far 0 96 0 - 4.9-6.9 HG2 ARG 66 - HD3 ARG 65 far 0 96 0 - 5.4-7.7 HG LEU 62 - HD3 ARG 65 far 0 95 0 - 7.5-10.2 HG LEU 62 - HD2 ARG 66 far 0 100 0 - 7.7-11.0 HB3 MET 76 - HD2 ARG 66 far 0 100 0 - 9.3-13.6 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 92 100 100 92 2.4-2.9 3.0=89, ~8525=11...(7) HG2 ARG 66 + HD2 ARG 66 OK 92 100 100 92 2.2-2.5 3.0=89, ~8525=11...(7) HG3 ARG 31 + HD3 ARG 31 OK 70 74 100 96 2.3-3.0 3.0=91, 963/3.5=18...(7) HG3 ARG 31 + HD2 ARG 31 OK 69 73 100 96 2.3-3.0 3.0=91, 963/3.5=18...(7) HG3 ARG 66 - HD3 ARG 65 far 0 96 0 - 4.9-6.9 HG2 ARG 66 - HD3 ARG 65 far 0 96 0 - 5.4-7.7 HG LEU 62 - HD3 ARG 65 far 0 96 0 - 7.5-10.2 HG LEU 62 - HD2 ARG 66 far 0 100 0 - 7.7-11.0 HB3 MET 76 - HD2 ARG 66 far 0 100 0 - 9.3-13.6 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 4 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 - 5.1-9.5 HD3 ARG 66 - HD2 ARG 31 far 0 77 0 - 9.3-13.7 HD3 ARG 66 - HD3 ARG 31 far 0 78 0 - 9.9-13.5 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 2.5-3.4 3.7=100 QE MET 76 - HD3 ARG 66 far 0 100 0 - 10.0-12.6 HB2 ARG 31 - HD3 ARG 66 far 0 100 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (1.87, 3.34, 42.96 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-3.7 3.7=100 HB3 GLU 64 - HD3 ARG 66 far 10 97 10 - 2.0-5.9 HB3 GLU 72 - HD3 ARG 66 far 0 98 0 - 8.8-11.2 HB2 GLN 71 - HD3 ARG 66 far 0 95 0 - 10.0-12.1 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 3 assignments used, quality = 1.00: * HG2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 62 - HD3 ARG 66 far 0 100 0 - 8.1-10.5 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 3 assignments used, quality = 1.00: * HG3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 62 - HD3 ARG 66 far 0 100 0 - 8.1-10.5 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 5 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 - 5.1-9.5 HD3 ARG 63 - HD3 ARG 66 far 0 100 0 - 7.9-12.7 HD2 ARG 31 - HD3 ARG 66 far 0 100 0 - 9.3-13.7 HD3 ARG 31 - HD3 ARG 66 far 0 100 0 - 9.9-13.5 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; 6.28 A increased from 5.91 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 67 + HD3 ARG 66 OK 100 100 100 100 5.9-6.0 6914/3.0=94, 2228/3.7=93...(6) Violated in 0 structures by 0.00 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 2.7-2.8 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 1 assignment used, quality = 1.00: * HB VAL 67 + HA VAL 67 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.2-2.3 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 2.4-2.4 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 1 assignment used, quality = 1.00: * H HIS 68 + HA VAL 67 OK 100 100 100 100 3.4-3.4 3.6=100 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 2.7-2.8 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 3.0-3.2 6925=100, 6921/6918=69...(11) 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 2.2-2.3 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 1 assignment used, quality = 1.00: * HB VAL 67 + QG1 VAL 67 OK 100 100 100 100 2.1-2.1 2.1=100 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 2.0-2.0 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 1 assignment used, quality = 1.00: * H HIS 68 + QG1 VAL 67 OK 100 100 100 100 3.9-4.0 4.3=100 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 1.9-1.9 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 2.4-2.4 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 1 assignment used, quality = 1.00: * HB VAL 67 + QG2 VAL 67 OK 100 100 100 100 2.1-2.1 2.1=100 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 2.0-2.0 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...(11) 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 2.9-2.9 3.0=100 H PHE 74 - HA HIS 68 far 0 76 0 - 9.5-10.4 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 2.5-2.6 3.0=100 HB3 HIS 68 + HA HIS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 73 - HA HIS 68 far 0 100 0 - 8.1-8.4 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 2.3-3.0 3.0=100 HB2 HIS 68 + HA HIS 68 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 ASP 73 - HA HIS 68 far 0 100 0 - 8.1-8.4 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 3.4-4.7 4.7=100 HD21 ASN 28 + HA HIS 68 OK 73 73 100 100 2.7-5.3 1.7/7600=96, 3.5/7597=94...(11) 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 2.1-2.2 6936=100, 6943/8602=32...(11) 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 3 assignments used, quality = 1.00: H HIS 68 + HB3 HIS 68 OK 97 100 100 97 2.3-3.1 4.0=81, 6929/1.8=42...(10) * H HIS 68 + HB2 HIS 68 OK 96 100 100 96 3.5-3.6 4.0=81, 6930/1.8=43...(9) H PHE 74 - HB2 HIS 68 far 0 76 0 - 9.5-10.3 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 2.5-2.6 3.0=100 HA HIS 68 + HB3 HIS 68 OK 100 100 100 100 2.3-3.0 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 2.7-2.9 3.9=100 HD2 HIS 68 + HB3 HIS 68 OK 100 100 100 100 3.8-3.9 3.9=100 HD21 ASN 28 + HB3 HIS 68 OK 27 73 40 93 2.0-6.5 ~7600=38, 7599/3.0=31...(11) HD21 ASN 28 - HB2 HIS 68 far 7 73 10 - 3.5-6.6 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 + HB2 HIS 68 OK 100 100 100 100 3.6-3.8 6936/3.0=79, 4.6=62...(14) H VAL 69 + HB3 HIS 68 OK 99 100 100 99 4.2-4.5 6936/3.0=79, 4.6=62...(10) 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 3 assignments used, quality = 1.00: * H HIS 68 + HB3 HIS 68 OK 97 100 100 97 2.3-3.1 4.0=81, 6929/1.8=42...(10) H HIS 68 + HB2 HIS 68 OK 96 100 100 96 3.5-3.6 4.0=81, 6930/1.8=43...(9) H PHE 74 - HB2 HIS 68 far 0 76 0 - 9.5-10.3 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 2.3-3.0 3.0=100 HA HIS 68 + HB2 HIS 68 OK 100 100 100 100 2.5-2.6 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 + HB2 HIS 68 OK 100 100 100 100 2.7-2.9 3.9=100 * HD2 HIS 68 + HB3 HIS 68 OK 100 100 100 100 3.8-3.9 3.9=100 HD21 ASN 28 + HB3 HIS 68 OK 27 73 40 93 2.0-6.5 ~7600=38, 7599/3.0=31...(11) HD21 ASN 28 - HB2 HIS 68 far 7 73 10 - 3.5-6.6 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 + HB2 HIS 68 OK 100 100 100 100 3.6-3.8 6936/3.0=79, 4.6=62...(14) * H VAL 69 + HB3 HIS 68 OK 99 100 100 99 4.2-4.5 6936/3.0=79, 4.6=62...(10) 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 2.8-2.9 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 3 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 - 9.2-9.8 HG2 GLU 75 - HA VAL 69 far 0 78 0 - 9.6-11.3 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 3 assignments used, quality = 1.00: * QG2 VAL 69 + HA VAL 69 OK 98 100 100 98 2.4-2.6 3.2=86, 6943/3.0=49...(12) QG1 VAL 69 + HA VAL 69 OK 82 83 100 99 2.0-2.4 3.2=86, 6950/6948=46...(12) QD1 LEU 29 - HA VAL 69 far 0 76 0 - 7.1-7.7 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 2.0-2.4 3.2=97, 6951/6948=49...(12) QG2 VAL 69 + HA VAL 69 OK 83 83 100 100 2.4-2.6 3.2=97, 6943/3.0=44...(11) 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 2.1-2.3 6948=100, 6950/3.2=46...(7) 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 2.6-2.9 6942=100, 6943/2.1=83...(13) H LEU 35 - HB VAL 69 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (4.33, 1.94, 32.83 ppm; 4.08 A): 1 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 far 0 83 0 - 5.4-6.3 HA LYS 84 - HB3 LYS 80 far 0 85 0 - 6.2-10.9 HA MET 27 - HB VAL 69 far 0 98 0 - 7.1-7.7 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 6 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 - 4.8-5.5 QG1 VAL 81 - HB3 LYS 80 far 0 94 0 - 5.5-5.8 HG13 ILE 38 - HB VAL 69 far 0 90 0 - 8.9-9.6 QG1 VAL 69 - HB3 LYS 80 far 0 83 0 - 9.1-9.8 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 64 92 85 83 3.1-3.5 7151/2657=31...(11) QG1 VAL 81 - HB3 LYS 80 far 0 99 0 - 5.5-5.8 QG1 VAL 69 - HB3 LYS 80 far 0 100 0 - 9.1-9.8 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 3.6-4.2 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 1.9-2.2 6943=100, 6942/2.1=75...(19) H LEU 35 - QG2 VAL 69 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (4.33, 0.97, 21.93 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.4-2.6 3.2=100 HA MET 27 - QG2 VAL 69 far 0 98 0 - 4.5-5.0 HB2 SER 24 - QG2 VAL 69 far 0 83 0 - 4.8-5.4 HA GLU 64 - QG2 VAL 69 far 0 99 0 - 9.6-9.9 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 - 7.0-7.3 HB2 GLU 56 - QG2 VAL 69 far 0 81 0 - 7.5-8.0 HG2 GLU 75 - QG2 VAL 69 far 0 78 0 - 9.3-10.5 HB2 ARG 65 - QG2 VAL 69 far 0 98 0 - 9.8-10.1 HB2 ARG 25 - QG2 VAL 69 far 0 78 0 - 9.8-10.2 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 4.0-4.4 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 - 7.8-8.7 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 2.0-2.4 3.2=100 HB2 SER 24 - QG1 VAL 69 far 0 83 0 - 5.4-6.7 HA LYS 84 - QG2 VAL 81 far 0 41 0 - 6.1-9.9 HA MET 27 - QG1 VAL 69 far 0 98 0 - 6.8-7.4 HA GLU 64 - QG1 VAL 69 far 0 99 0 - 9.3-10.0 HB3 SER 46 - QG2 VAL 81 far 0 35 0 - 9.5-10.6 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 12 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 48 56 100 86 3.1-3.5 2657/7151=35...(11) HB2 GLU 56 + QG2 VAL 81 OK 33 38 100 86 3.0-3.5 3.0/8320=31, 3.0/8321=31...(11) QE MET 82 - QG2 VAL 81 far 0 41 0 - 5.6-6.2 HB2 GLU 56 - QG1 VAL 69 far 0 81 0 - 6.3-6.8 HG2 GLU 75 - QG1 VAL 69 far 0 78 0 - 6.7-8.0 QE MET 59 - QG1 VAL 69 far 0 99 0 - 7.2-7.6 QE MET 59 - QG2 VAL 81 far 0 54 0 - 7.8-8.0 HG2 GLU 75 - QG2 VAL 81 far 0 37 0 - 8.8-10.1 HB3 LYS 80 - QG1 VAL 69 far 0 100 0 - 9.1-9.8 HG3 PRO 43 - QG2 VAL 81 far 0 48 0 - 9.7-10.8 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 = 1.00: * H THR 70 + QG1 VAL 69 OK 100 100 100 100 2.1-3.0 6951=100, 6948/3.2=62...(10) 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 2.9-2.9 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 3 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 98 1.9-2.0 2.1/9019=84, 4.0/9013=57...(8) QG2 VAL 78 - HA THR 70 far 0 87 0 - 9.9-10.8 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 2.4-2.6 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 3.6-3.8 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 2 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 2.8-3.4 ~9019=81, 2337/3.0=44...(9) 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 2.2-2.5 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): 1 out of 2 assignments used, quality = 1.00: * H THR 70 + QG2 THR 70 OK 100 100 100 100 2.2-2.6 6954=100, 6948/8652=46...(12) H THR 70 - QG2 THR 30 far 0 85 0 - 4.3-4.5 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 91 100 100 91 2.4-2.5 3.2=75, 3.0/6954=41...(6) 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 62 85 100 73 1.9-2.0 9019/2.1=38...(8) HB THR 70 + QG2 THR 30 OK 27 51 100 52 2.8-3.4 ~9019=17, 3.0/2337=12...(7) HA ASN 34 - QG2 THR 30 far 0 53 0 - 6.0-6.6 HA ASN 34 - QG2 THR 70 far 0 71 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2346 from cnoeabs.peaks (4.77, 1.26, 21.66 ppm; 2.83 A): 4 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 59 68 100 86 2.4-2.5 3.2=68, 3.0/6954=38...(5) HB THR 70 + QG2 THR 30 OK 44 85 100 52 2.8-3.4 ~9019=15, 3.0/2337=11...(7) HA THR 70 + QG2 THR 30 OK 23 51 100 44 1.9-2.0 3.6/6960=13, 2337=8...(8) HA LEU 29 - QG2 THR 30 far 0 68 0 - 4.0-4.1 HA LEU 29 - QG2 THR 70 far 0 87 0 - 5.3-6.1 HA SER 24 - QG2 THR 30 far 0 45 0 - 9.3-9.6 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 3.7-3.9 4.0=88, 6959/2.1=54...(8) H GLN 71 + QG2 THR 30 OK 80 85 100 94 2.2-3.0 6960=44, 7677/2.1=38...(10) 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): 1 out of 3 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 far 0 81 0 - 4.8-5.2 HB3 GLU 72 - HA GLN 71 far 0 100 0 - 6.2-6.6 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; 3.99 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.9 3.9=100 HG2 GLU 72 - HA GLN 71 far 0 78 0 - 5.8-7.8 HB VAL 78 - HA GLN 71 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (2.47, 3.83, 59.40 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.9 3.9=100 HG CYS 54 - HA GLN 71 far 0 57 0 - 9.9-13.5 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 4.3-5.3 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 3.2-5.6 5.4=100 H THR 30 + HA GLN 71 OK 79 100 80 99 5.8-6.8 7646/8682=95...(5) 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 3.6-3.6 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 1 assignment used, quality = 1.00: * H PHE 74 + HA GLN 71 OK 100 100 100 100 3.2-3.3 7017=100, 7027/8662=64...(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 2.6-2.8 1.8/2360=87, 2463=83...(7) Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (3.13, 3.83, 59.40 ppm; 4.38 A increased from 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 74 + HA GLN 71 OK 100 100 100 100 3.8-4.2 2472=81, 2.4/8662=74...(7) HB2 ASP 73 - HA GLN 71 far 0 100 0 - 5.2-6.6 Violated in 0 structures by 0.00 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...(10) 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 2.2-3.0 3.0=100 HG2 GLU 72 - HB2 GLN 71 far 0 78 0 - 5.1-6.8 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 2.2-2.9 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 2.4-2.7 6990/1.8=79, 4.7=73...(12) 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 2.7-3.0 6963=100, 6962/1.8=86...(9) 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 0 81 0 - 4.5-5.1 HB3 GLU 72 - HB3 GLN 71 far 0 100 0 - 7.1-7.4 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 2.6-3.0 3.0=100 HG2 GLU 72 - HB3 GLN 71 far 0 78 0 - 6.6-8.3 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 2.5-3.0 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): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 71 + HB3 GLN 71 OK 100 100 100 100 2.6-4.3 4.6=100 H THR 30 - HB3 GLN 71 far 5 100 5 - 6.5-7.5 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 3.8-4.0 6990=100, 2369/1.8=85...(10) 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 4.1-4.5 6964=100, 6963/3.0=90...(6) 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 2.7-3.9 3.9=100 HB2 SER 86 - HB VAL 78 far 0 86 0 - 6.9-18.7 HB3 SER 86 - HB VAL 78 far 0 87 0 - 7.8-19.9 HA GLN 71 - HB VAL 78 far 0 88 0 - 9.0-9.6 HA3 GLY 52 - HB VAL 78 far 0 67 0 - 10.0-10.4 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 9 assignments used, quality = 0.99: * HB2 GLN 71 + HG2 GLN 71 OK 96 100 100 96 2.2-3.0 3.0=92, 6962/6964=23...(6) HB3 PRO 11 + HB2 PRO 11 OK 85 85 100 100 1.8-1.8 1.8=100 QE MET 42 - HB VAL 78 far 0 49 0 - 4.8-5.4 HB3 GLU 72 - HG2 GLN 71 far 0 100 0 - 5.4-6.5 HB ILE 33 - HG2 GLN 71 far 0 81 0 - 6.7-8.0 QE MET 42 - HB2 PRO 11 far 0 51 0 - 7.7-9.0 HB3 LYS 84 - HB VAL 78 far 0 85 0 - 8.2-13.7 HB2 HIS 4 - HB2 PRO 11 far 0 85 0 - 8.8-24.0 HB2 PRO 43 - HB VAL 78 far 0 47 0 - 9.5-11.0 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 2.6-3.0 3.0=100 HG3 GLN 83 - HB VAL 78 far 0 44 0 - 6.8-10.9 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 - 4.5-6.1 HB VAL 53 - HB VAL 78 far 0 87 0 - 6.6-6.9 HB2 GLU 49 - HB VAL 78 far 0 83 0 - 7.7-8.8 HG3 GLN 71 - HB VAL 78 far 0 88 0 - 8.2-10.3 HG CYS 54 - HB VAL 78 far 0 44 0 - 9.2-13.1 HB2 GLU 49 - HB2 PRO 11 far 0 85 0 - 9.7-12.2 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 - 8.4-9.7 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 5 assignments used, quality = 1.00: * HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-3.8 3.5=100 H LYS 84 - HB VAL 78 far 0 67 0 - 7.4-12.0 HE22 GLN 71 - HB VAL 78 far 0 88 0 - 8.0-10.0 H VAL 53 - HB VAL 78 far 0 85 0 - 8.1-8.4 H THR 30 - HG2 GLN 71 far 0 100 0 - 8.4-9.8 Violated in 1 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 2.9-3.9 6992/1.8=78, 6990/3.0=73...(8) 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 4.2-4.6 6965=100, 6963/3.0=88...(8) Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (3.83, 2.47, 31.52 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.7-3.9 3.9=100 HA3 GLY 52 - HB VAL 53 far 0 73 0 - 5.1-5.2 HA THR 55 - HB VAL 53 far 0 89 0 - 7.7-8.0 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 4 assignments used, quality = 1.00: * HB2 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.2-2.9 3.0=100 QE MET 42 + HB VAL 53 OK 49 54 100 89 2.1-2.5 8019/2.1=45, 8015=22...(15) HB3 GLU 72 - HG3 GLN 71 far 0 100 0 - 5.4-6.9 HB ILE 33 - HG3 GLN 71 far 0 81 0 - 6.8-7.7 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 2.5-3.0 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 HG2 GLU 72 - HG3 GLN 71 far 0 78 0 - 4.1-6.7 HB VAL 50 - HB VAL 53 far 0 88 0 - 5.0-5.2 HG2 GLU 56 - HB VAL 53 far 0 73 0 - 6.0-6.7 HB VAL 78 - HB VAL 53 far 0 93 0 - 6.6-6.9 HB VAL 78 - HG3 GLN 71 far 0 100 0 - 8.2-10.3 HG2 GLU 40 - HG3 GLN 71 far 0 60 0 - 8.7-13.1 HB2 ARG 16 - HB VAL 53 far 0 90 0 - 9.3-10.2 HB2 GLU 40 - HG3 GLN 71 far 0 60 0 - 9.3-12.1 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 2.3-3.8 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 2.2-2.3 6688=99, 6689/2.1=64...(17) * HE22 GLN 71 + HG3 GLN 71 OK 85 100 95 89 2.1-3.9 3.5=82, 8709/8701=23...(6) H GLY 52 - HB VAL 53 far 0 73 0 - 4.4-4.5 H THR 30 - HG3 GLN 71 far 0 100 0 - 8.6-9.4 H SER 24 - HB VAL 53 far 0 89 0 - 9.1-10.2 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 3.0-4.2 6992=100, 2387/1.8=94...(9) 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 2.7-2.8 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 3 assignments used, quality = 1.00: * HB2 GLU 72 + HA GLU 72 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 13 - HA ARG 16 far 0 65 0 - 7.8-9.2 HG LEU 41 - HA GLU 72 far 0 98 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.88, 3.94, 60.14 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 72 + HA GLU 72 OK 100 100 100 100 2.5-2.9 2.9=100 HB3 PRO 11 + HA ARG 16 OK 65 81 100 81 2.7-3.6 8565/4.9=28, 7290/3.0=27...(10) HB2 GLN 71 - HA GLU 72 far 0 100 0 - 4.4-4.7 HB ILE 33 - HA GLU 72 far 0 71 0 - 9.5-9.9 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 6 assignments used, quality = 1.00: * HG2 GLU 72 + HA GLU 72 OK 96 100 100 96 2.5-3.7 2422=76, 2421/3.0=36...(10) HB2 ARG 16 + HA ARG 16 OK 82 82 100 100 2.6-2.9 3.0=100 HG2 GLN 71 + HA GLU 72 OK 60 78 90 86 3.2-4.3 2387/3.0=28, ~6992=24...(12) HB VAL 50 - HA ARG 16 far 0 85 0 - 5.5-6.1 HB VAL 78 - HA GLU 72 far 0 87 0 - 8.6-8.8 HG2 GLU 49 - HA ARG 16 far 0 83 0 - 9.0-11.3 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 2.0-3.8 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 - 7.9-9.1 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 3.5-4.0 7034=100, 7048/8772=51...(8) H VAL 78 - HA GLU 72 far 0 83 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (1.97, 3.94, 60.14 ppm; 3.69 A increased from 3.47 A): 3 out of 11 assignments used, quality = 1.00: HG12 ILE 19 + HA ARG 16 OK 86 86 100 100 2.5-3.6 2490=97, 2.1/7394=67...(16) HB ILE 19 + HA ARG 16 OK 85 87 100 99 3.8-4.1 334=64, 3.0/2490=56...(16) HG2 GLU 75 + HA GLU 72 OK 77 99 85 91 2.2-4.4 1.8/8772=47, 8771=45...(7) HG3 PRO 11 - HA ARG 16 poor 15 61 25 - 3.7-4.9 ! HB2 GLU 75 - HA GLU 72 far 10 100 10 - 4.2-4.6 HB2 LEU 20 - HA ARG 16 far 0 61 0 - 6.4-7.1 HG2 GLU 13 - HA ARG 16 far 0 90 0 - 7.3-8.4 HB2 GLU 14 - HA ARG 16 far 0 72 0 - 7.8-8.6 HB2 GLU 13 - HA ARG 16 far 0 88 0 - 8.2-8.5 HB2 LYS 21 - HA ARG 16 far 0 87 0 - 8.7-9.4 HB3 HIS 4 - HA ARG 16 far 0 90 0 - 9.2-27.3 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 6 assignments used, quality = 0.89: * HB3 GLU 75 + HA GLU 72 OK 75 100 85 88 3.0-4.6 7046/7034=43...(6) HG2 ARG 16 + HA ARG 16 OK 56 59 100 95 3.4-3.8 4.0=73, 6092/3.0=36...(6) HB3 GLU 13 - HA ARG 16 far 0 56 0 - 8.2-8.5 HB ILE 38 - HA GLU 72 far 0 99 0 - 9.0-9.5 HB2 LEU 41 - HA GLU 72 far 0 100 0 - 9.3-10.0 HB ILE 38 - HA ARG 16 far 0 89 0 - 9.8-10.6 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 2.1-2.5 6996=100, 2414/1.8=67...(10) 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 2.4-3.0 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 - 4.3-5.1 HB3 GLU 64 - HB2 GLU 72 far 0 83 0 - 8.3-11.7 HB3 ARG 66 - HB2 GLU 72 far 0 98 0 - 8.5-11.5 HB ILE 33 - HB2 GLU 72 far 0 71 0 - 9.3-10.4 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 far 0 78 0 - 4.4-6.0 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 2.3-2.9 3.0=100 HB2 GLU 64 - HB2 GLU 72 far 0 97 0 - 8.6-11.9 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 2.9-4.0 7007=100, 7008/1.8=90...(8) 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 3.2-3.6 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 2.5-2.9 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 2 assignments used, quality = 1.00: * HG2 GLU 72 + HB3 GLU 72 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 GLN 71 - HB3 GLU 72 far 0 78 0 - 5.4-6.5 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 2.8-3.0 3.0=100 HB2 GLU 64 - HB3 GLU 72 far 0 97 0 - 8.9-11.1 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 3.1-3.9 7008=100, 7007/1.8=89...(6) 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 3.2-4.6 6999/1.8=91, 6996/3.0=86...(5) Violated in 1 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 = 0.99: * HA GLU 72 + HG2 GLU 72 OK 99 100 100 99 2.5-3.7 3.9=94, 3.0/2421=44...(10) 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 4 assignments used, quality = 1.00: * HB3 GLU 72 + HG2 GLU 72 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 GLN 71 - HG2 GLU 72 far 0 100 0 - 5.1-6.8 HB3 GLU 64 - HG2 GLU 72 far 0 83 0 - 8.8-12.7 HB3 ARG 66 - HG2 GLU 72 far 0 98 0 - 9.0-12.7 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 - 9.2-12.9 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 2.2-4.0 6999=100, 6996/3.0=88...(9) 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 2.0-3.8 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 2.3-2.9 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 2.8-3.0 3.0=100 HB2 GLN 71 + HG3 GLU 72 OK 20 100 60 34 3.7-5.9 2369/6999=33 HB3 ARG 66 - HG3 GLU 72 far 0 98 0 - 9.2-12.7 HB ILE 33 - HG3 GLU 72 far 0 71 0 - 9.3-11.5 HB3 GLU 64 - HG3 GLU 72 far 0 83 0 - 9.8-12.6 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 3 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 far 12 78 15 - 3.1-5.5 HB VAL 78 - HG3 GLU 72 far 0 87 0 - 9.9-11.9 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 2.4-2.7 3.0=100 HB3 PHE 74 - HA ASP 73 far 0 100 0 - 6.4-6.5 HB2 ASP 73 - HA LEU 62 far 0 88 0 - 8.7-10.2 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 5 assignments used, quality = 1.00: * HB3 ASP 73 + HA ASP 73 OK 100 100 100 100 2.9-3.0 3.0=100 HE3 LYS 37 - HA ASP 73 far 0 97 0 - 8.5-12.9 HB3 HIS 68 - HA LEU 62 far 0 87 0 - 9.3-10.3 HE2 LYS 80 - HA ASP 73 far 0 96 0 - 9.4-12.7 HB3 ASP 73 - HA LEU 62 far 0 88 0 - 9.7-10.1 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 2 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 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (8.71, 4.12, 57.99 ppm; 4.03 A increased from 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HA ASP 73 OK 100 100 100 100 3.7-3.9 7053=100, 7075/7071=49...(7) Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (1.72, 4.12, 57.99 ppm; 3.07 A): 2 out of 7 assignments used, quality = 0.85: HB3 LEU 62 + HA LEU 62 OK 63 63 100 100 2.6-2.6 3.0=100 HB2 LEU 62 + HA LEU 62 OK 61 61 100 100 3.0-3.0 3.0=100 ! HB2 MET 76 - HA ASP 73 far 0 100 0 - 3.9-4.4 HG3 ARG 63 - HA LEU 62 far 0 67 0 - 5.6-6.0 HG3 ARG 63 - HA ASP 73 far 0 83 0 - 7.7-9.2 HD3 LYS 80 - HA ASP 73 far 0 89 0 - 8.4-11.8 HB2 LEU 62 - HA ASP 73 far 0 76 0 - 9.8-10.8 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 9 assignments used, quality = 0.98: * HB3 MET 76 + HA ASP 73 OK 88 100 100 88 2.7-3.3 2539=38, 1.8/2530=37...(7) HG LEU 62 + HA LEU 62 OK 87 88 100 100 2.8-2.8 2.1/2022=64, 4.3=51...(21) HG3 ARG 66 - HA LEU 62 far 0 88 0 - 4.8-7.1 HG2 ARG 66 - HA LEU 62 far 0 88 0 - 5.5-8.0 HG12 ILE 38 - HA ASP 73 far 0 98 0 - 8.1-8.4 HG3 ARG 66 - HA ASP 73 far 0 100 0 - 8.5-10.5 HG2 ARG 66 - HA ASP 73 far 0 100 0 - 9.1-11.5 HD3 LYS 37 - HA ASP 73 far 0 89 0 - 9.8-10.9 HG LEU 62 - HA ASP 73 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 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 2.2-3.6 7012=100, 7013/1.8=79...(7) H ASP 73 - HB3 PHE 74 far 0 99 0 - 5.6-5.8 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 2.4-2.7 3.0=100 HA TYR 60 - HB2 ASP 73 far 0 87 0 - 5.5-7.7 HB THR 30 - HB2 ASP 73 far 0 100 0 - 6.2-8.4 HA ASP 73 - HB3 PHE 74 far 0 99 0 - 6.4-6.5 HA LEU 62 - HB2 ASP 73 far 0 90 0 - 8.7-10.2 HB THR 30 - HB3 PHE 74 far 0 99 0 - 8.8-10.1 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 11 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 - 5.5-5.7 HE3 LYS 37 - HB3 PHE 74 far 0 95 0 - 5.6-9.0 HB2 CYS 54 - HB3 PHE 74 far 0 85 0 - 7.2-9.3 HB2 HIS 68 - HB2 ASP 73 far 0 100 0 - 7.9-9.4 HG3 MET 42 - HB3 PHE 74 far 0 57 0 - 8.0-8.4 HB3 HIS 68 - HB2 ASP 73 far 0 100 0 - 8.3-10.6 HE3 LYS 37 - HB2 ASP 73 far 0 97 0 - 9.2-14.0 HE2 LYS 21 - HB3 PHE 74 far 0 81 0 - 9.5-13.4 HB2 CYS 54 - HB2 ASP 73 far 0 89 0 - 9.7-12.0 HE2 LYS 80 - HB2 ASP 73 far 0 96 0 - 9.7-15.0 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 3.3-3.4 3.8=74, 7025/1.8=63...(10) * H PHE 74 + HB2 ASP 73 OK 95 100 100 95 3.3-3.8 7023/1.8=54, 7022=48...(8) H LEU 41 - HB3 PHE 74 far 0 97 0 - 7.6-7.9 H HIS 68 - HB2 ASP 73 far 0 76 0 - 8.5-9.2 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 2.5-3.0 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 2.9-3.0 3.0=100 HB THR 30 - HB3 ASP 73 far 0 100 0 - 6.7-7.6 HA TYR 60 - HB3 ASP 73 far 0 87 0 - 7.2-7.7 HA LEU 62 - HB3 ASP 73 far 0 90 0 - 9.7-10.1 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 - 5.5-5.7 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 2.4-2.8 7023=100, 7014/7013=66...(9) H HIS 68 - HB3 ASP 73 far 0 76 0 - 8.7-9.0 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 - 6.0-6.8 H PHE 74 - HA THR 30 far 0 98 0 - 9.4-10.3 H LEU 41 - HA PHE 74 far 0 99 0 - 9.4-9.7 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 2.9-2.9 3.0=100 HB3 ASN 28 - HA THR 30 far 0 93 0 - 7.2-7.7 HB2 PHE 74 - HA THR 30 far 0 98 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (3.13, 4.03, 62.62 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 74 + HA PHE 74 OK 100 100 100 100 2.8-2.8 3.0=100 HB2 ASP 73 - HA PHE 74 far 0 100 0 - 4.5-5.4 HB2 ASP 73 - HA THR 30 far 0 98 0 - 8.5-10.4 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 5 assignments used, quality = 1.00: * QD PHE 74 + HA PHE 74 OK 100 100 100 100 2.6-3.0 3.7=100 QD TYR 60 - HA PHE 74 far 0 76 0 - 5.0-5.4 HZ PHE 74 - HA PHE 74 far 0 100 0 - 5.6-5.6 QD PHE 74 - HA THR 30 far 0 98 0 - 7.6-8.5 HZ PHE 74 - HA THR 30 far 0 98 0 - 10.0-11.0 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 83 83 100 100 4.2-4.7 7087=78, 3.6/2462=74...(9) 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 3.2-3.4 7072=100, 7083/2462=81...(12) H TYR 60 - HA PHE 74 far 0 89 0 - 7.3-7.7 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 2.2-2.7 2579=82, 8337/8749=48...(12) HB3 LYS 37 - HA PHE 74 far 0 100 0 - 9.2-9.8 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 2 assignments used, quality = 1.00: * HA GLN 71 + HB2 PHE 74 OK 100 100 100 100 2.6-2.8 2359=100, 2360/1.8=93...(7) HA3 GLY 58 - HB2 PHE 74 far 0 97 0 - 9.5-9.9 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 2.1-2.1 3.8=100 H LEU 41 - HB2 PHE 74 far 0 99 0 - 9.2-9.6 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 4 assignments used, quality = 1.00: * HA PHE 74 + HB2 PHE 74 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 33 - HB2 PHE 74 far 0 100 0 - 5.5-6.1 HA THR 30 - HB2 PHE 74 far 0 100 0 - 9.3-10.2 HA ALA 61 - HB2 PHE 74 far 0 92 0 - 9.9-10.6 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 - 5.2-5.6 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 2.3-2.4 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 - 6.7-7.2 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 2.8-3.0 4.6=100 H VAL 78 - HB2 PHE 74 far 0 83 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (3.83, 3.13, 40.31 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + HB3 PHE 74 OK 100 100 100 100 3.8-4.2 2360=100, 8662/2.4=81...(7) HA GLN 71 - HB2 ASP 73 far 15 99 15 - 5.2-6.6 HA3 GLY 58 - HB2 ASP 73 far 0 94 0 - 6.3-8.6 HA THR 55 - HB2 ASP 73 far 0 95 0 - 8.8-11.1 HA THR 55 - HB3 PHE 74 far 0 97 0 - 10.0-10.5 Violated in 0 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 3.3-3.4 3.8=74, 7025/1.8=63...(10) H PHE 74 + HB2 ASP 73 OK 94 99 100 95 3.3-3.8 7023/1.8=54, 7026=48...(8) H LEU 41 - HB3 PHE 74 far 0 99 0 - 7.6-7.9 H HIS 68 - HB2 ASP 73 far 0 73 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (4.03, 3.13, 40.31 ppm; 3.91 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 74 + HB3 PHE 74 OK 100 100 100 100 2.8-2.8 3.0=100 HA PHE 74 - HB2 ASP 73 far 0 99 0 - 4.5-5.4 HA ALA 61 - HB2 ASP 73 far 0 89 0 - 5.1-6.0 HA ILE 33 - HB3 PHE 74 far 0 100 0 - 6.6-7.1 HA ILE 33 - HB2 ASP 73 far 0 98 0 - 8.1-9.8 HA THR 30 - HB2 ASP 73 far 0 98 0 - 8.5-10.4 HA ALA 79 - HB3 PHE 74 far 0 100 0 - 9.8-10.4 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 3 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 - 5.2-5.6 HE3 LYS 21 - HB3 PHE 74 far 0 100 0 - 9.6-13.0 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): 1 out of 6 assignments used, quality = 1.00: * QD PHE 74 + HB3 PHE 74 OK 100 100 100 100 2.4-2.6 2.4=100 QD TYR 60 - HB2 ASP 73 poor 18 73 25 - 2.1-4.7 QD PHE 74 - HB2 ASP 73 far 0 99 0 - 4.8-5.6 HZ PHE 74 - HB3 PHE 74 far 0 100 0 - 5.8-5.8 QD TYR 60 - HB3 PHE 74 far 0 76 0 - 7.4-7.9 HZ PHE 74 - HB2 ASP 73 far 0 99 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (8.62, 3.13, 40.31 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HB3 PHE 74 OK 100 100 100 100 2.6-3.0 7040=100, 7039/1.8=80...(10) H VAL 78 - HB3 PHE 74 far 8 83 10 - 5.0-5.5 H GLU 75 - HB2 ASP 73 far 0 99 0 - 5.6-6.0 H VAL 78 - HB2 ASP 73 far 0 79 0 - 7.9-9.0 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 97 3.6-3.8 7088=55, 7095/2489=45...(12) 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 2.3-2.4 3.0=100 HG2 GLU 75 + HA GLU 75 OK 93 99 95 99 2.6-3.9 2507=61, 1.8/2486=50...(16) HB3 LYS 80 - HA GLU 75 far 0 63 0 - 8.1-8.7 HB2 LEU 20 - HA GLU 75 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (2.11, 3.73, 60.58 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 41 + HA GLU 75 OK 63 100 75 84 3.9-4.7 3.1/7978=46...(10) HB ILE 38 - HA GLU 75 far 0 99 0 - 4.7-5.8 HB3 MET 82 - HA GLU 75 far 0 97 0 - 8.3-10.1 HB2 MET 82 - HA GLU 75 far 0 76 0 - 8.6-10.3 QE MET 27 - HA GLU 75 far 0 89 0 - 9.5-10.3 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 2.3-2.4 3.0=100 * HG2 GLU 75 + HA GLU 75 OK 94 100 95 99 2.6-3.9 2507=60, 1.8/2486=49...(16) HB3 LYS 80 - HA GLU 75 far 0 83 0 - 8.1-8.7 HB VAL 69 - HA GLU 75 far 0 78 0 - 9.9-11.2 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 3.2-4.0 2514=97, 1.8/2507=79...(12) HB3 ASN 34 - HA GLU 75 far 0 87 0 - 7.6-9.4 Violated in 2 structures by 0.01 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 99 100 100 99 3.6-3.8 7088=74, 7095/2489=57...(12) 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 5 assignments used, quality = 0.98: * HB VAL 78 + HA GLU 75 OK 98 100 100 98 3.3-3.6 2.1/8785=63, 2592=61...(9) HG2 GLN 71 - HA GLU 75 far 0 100 0 - 5.0-6.6 HG2 GLU 40 - HA GLU 75 far 0 71 0 - 6.8-11.1 HB2 GLU 40 - HA GLU 75 far 0 71 0 - 7.6-9.2 HG2 GLU 72 - HA GLU 75 far 0 87 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (3.94, 1.97, 28.82 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.90: HA ARG 16 + HG12 ILE 19 OK 90 91 100 98 2.5-3.6 7394/2.1=68, 334/3.0=45...(16) ! HA GLU 72 - HB2 GLU 75 far 10 100 10 - 4.2-4.6 HA LEU 17 - HG12 ILE 19 far 0 93 0 - 4.9-5.9 HA LYS 37 - HB2 GLU 75 far 0 100 0 - 6.7-8.7 HA LEU 17 - HB2 GLU 14 far 0 80 0 - 7.2-8.0 HA ARG 16 - HB2 GLU 14 far 0 79 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (8.62, 1.97, 28.82 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-3.6 4.0=100 H VAL 78 - HB2 GLU 75 far 0 83 0 - 5.5-5.9 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 10 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.4 3.0=100 HA ILE 19 + HG12 ILE 19 OK 90 90 100 100 2.7-3.2 329/1.8=67, 4.0=61...(22) HA LEU 35 - HB2 GLU 75 far 0 65 0 - 6.6-9.0 HA ARG 36 - HB2 GLU 14 far 0 65 0 - 6.9-8.7 HA ALA 39 - HB2 GLU 75 far 0 73 0 - 8.1-9.6 HD2 PRO 11 - HG12 ILE 19 far 0 90 0 - 8.2-9.3 HA ALA 39 - HG12 ILE 19 far 0 66 0 - 8.3-9.6 HA ARG 36 - HB2 GLU 75 far 0 85 0 - 9.5-11.8 HA ARG 36 - HG12 ILE 19 far 0 77 0 - 9.6-11.0 HA ILE 19 - HB2 GLU 14 far 0 77 0 - 10.0-11.4 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 - 4.5-5.7 HB2 LEU 41 - HB2 GLU 75 far 0 100 0 - 5.2-6.1 HG2 ARG 16 - HG12 ILE 19 far 0 64 0 - 5.5-6.4 HB ILE 38 - HB2 GLU 75 far 0 99 0 - 5.6-7.7 HG2 ARG 16 - HB2 GLU 14 far 0 53 0 - 7.0-8.5 HB3 MET 82 - HB2 GLU 75 far 0 97 0 - 9.5-11.1 HB2 MET 82 - HB2 GLU 75 far 0 76 0 - 9.6-12.2 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 2.2-3.0 3.0=100 HB3 ASN 34 - HB2 GLU 75 far 0 87 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (8.71, 1.97, 28.82 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * H MET 76 + HB2 GLU 75 OK 100 100 100 100 3.8-4.1 4.1=100 H ARG 16 - HG12 ILE 19 far 3 68 5 - 4.7-5.7 H ARG 16 - HB2 GLU 14 far 0 57 0 - 5.3-6.3 H LYS 21 - HG12 ILE 19 far 0 83 0 - 5.6-6.0 H LYS 21 - HB2 GLU 14 far 0 70 0 - 9.3-10.4 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 8 assignments used, quality = 0.99: * HA GLU 72 + HB3 GLU 75 OK 95 100 100 95 3.0-4.6 2406=57, 7034/7046=52...(6) HA ARG 16 + HG2 ARG 16 OK 58 58 100 100 3.4-3.8 4.0=99, 3.0/6092=43...(6) HA LEU 17 + HG2 ARG 16 OK 57 60 100 95 2.8-3.3 3.0/6107=50, ~6108=42...(13) HA LYS 37 - HB3 GLU 75 far 0 100 0 - 7.3-10.1 HA LYS 37 - HG2 ARG 16 far 0 62 0 - 8.4-9.4 HA GLU 49 - HG2 ARG 16 far 0 55 0 - 9.7-11.8 HA CYS 54 - HG2 ARG 16 far 0 54 0 - 9.9-11.9 HA CYS 54 - HB3 GLU 75 far 0 93 0 - 10.0-11.1 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 2.4-3.6 4.0=100 H VAL 78 - HB3 GLU 75 far 0 83 0 - 5.3-6.1 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 8 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 39 + HG2 ARG 16 OK 31 39 95 84 3.8-5.5 7918/3.9=27, ~227=27...(10) HA ARG 36 - HG2 ARG 16 far 0 47 0 - 5.8-6.7 HA LEU 35 - HB3 GLU 75 far 0 65 0 - 6.9-9.5 HA ILE 19 - HG2 ARG 16 far 0 57 0 - 7.6-8.1 HA LEU 35 - HG2 ARG 16 far 0 34 0 - 7.8-9.0 HD2 PRO 11 - HG2 ARG 16 far 0 57 0 - 7.9-8.8 HA ALA 39 - HB3 GLU 75 far 0 73 0 - 8.5-10.6 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 11 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 2.8-3.0 3.0=98, 2507/3.0=34...(11) HG2 GLU 13 - HG2 ARG 16 far 0 62 0 - 4.0-6.5 HG3 PRO 11 - HG2 ARG 16 far 0 39 0 - 5.0-6.1 HB ILE 19 - HG2 ARG 16 far 0 59 0 - 5.1-6.0 HB2 LEU 20 - HG2 ARG 16 far 0 39 0 - 5.2-6.4 HB2 GLU 13 - HG2 ARG 16 far 0 61 0 - 5.4-7.2 HG12 ILE 19 - HG2 ARG 16 far 0 58 0 - 5.5-6.4 HB2 GLU 14 - HG2 ARG 16 far 0 47 0 - 7.0-8.5 HB3 LYS 80 - HB3 GLU 75 far 0 63 0 - 8.8-10.6 HB2 LYS 21 - HG2 ARG 16 far 0 59 0 - 8.8-9.8 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 2.8-3.0 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 far 0 62 0 - 4.0-6.5 HG3 PRO 11 - HG2 ARG 16 far 0 51 0 - 5.0-6.1 HB ILE 19 - HG2 ARG 16 far 0 50 0 - 5.1-6.0 HB2 GLU 13 - HG2 ARG 16 far 0 53 0 - 5.4-7.2 HG12 ILE 19 - HG2 ARG 16 far 0 49 0 - 5.5-6.4 HB2 GLU 14 - HG2 ARG 16 far 0 34 0 - 7.0-8.5 HB3 LYS 80 - HB3 GLU 75 far 0 83 0 - 8.8-10.6 HB2 LYS 21 - HG2 ARG 16 far 0 50 0 - 8.8-9.8 HB VAL 69 - HB3 GLU 75 far 0 78 0 - 9.8-11.6 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 2.3-2.9 3.0=100 HB3 ASN 34 - HB3 GLU 75 far 0 87 0 - 6.3-9.4 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 2.6-3.9 4.1=100 H ARG 16 + HG2 ARG 16 OK 40 41 100 99 2.8-4.0 5.0=65, 6093/1.8=58...(8) H LYS 21 - HG2 ARG 16 far 0 51 0 - 7.1-7.7 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 4 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 - 6.6-9.9 HA ALA 39 - HG2 GLU 75 far 0 73 0 - 8.6-10.7 HA ARG 36 - HG2 GLU 75 far 0 85 0 - 9.7-13.0 Violated in 1 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 3 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.8-3.0 3.0=100 HB ILE 38 - HG2 GLU 75 far 0 99 0 - 5.9-8.5 HB2 LEU 41 - HG2 GLU 75 far 0 100 0 - 6.0-7.4 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 - 5.6-9.5 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 1.8-2.7 7048=100, 8774/1.8=70...(12) H VAL 78 - HG3 GLU 75 far 0 83 0 - 5.6-6.9 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 3 assignments used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.2-4.0 2486=100, 2507/1.8=80...(12) HA LEU 35 - HG3 GLU 75 far 0 65 0 - 7.1-8.8 HA ALA 39 - HG3 GLU 75 far 0 73 0 - 9.7-10.6 Violated in 2 structures by 0.00 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 2.2-3.0 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 - 9.0-10.7 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 4 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-2.9 3.0=100 HB ILE 38 - HG3 GLU 75 far 0 99 0 - 6.6-7.9 HB2 LEU 41 - HG3 GLU 75 far 0 100 0 - 7.2-7.9 QE MET 27 - HG3 GLU 75 far 0 89 0 - 10.0-10.6 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 2.2-3.0 3.0=96, 3.0/2486=31...(10) HB3 LYS 80 - HG3 GLU 75 far 0 83 0 - 9.0-10.7 HB VAL 69 - HG3 GLU 75 far 0 78 0 - 9.3-10.0 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 2.0-4.0 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 2.8-2.9 3.0=100 H MET 76 - HA LYS 80 far 0 86 0 - 8.5-9.0 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 6 assignments used, quality = 1.00: * HB2 MET 76 + HA MET 76 OK 100 100 100 100 2.8-2.8 3.0=100 HD3 LYS 80 + HA LYS 80 OK 37 71 55 96 2.2-4.5 4.6=40, 1.8/2681=34...(18) HB2 MET 76 - HA LYS 80 far 0 86 0 - 6.5-7.1 HB3 LEU 41 - HA MET 76 far 0 68 0 - 6.5-7.3 HD3 LYS 80 - HA MET 76 far 0 89 0 - 6.6-8.6 HB3 LEU 41 - HA LYS 80 far 0 52 0 - 9.1-9.4 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 2.9-2.9 3.0=100 HB3 MET 76 - HA LYS 80 far 0 86 0 - 8.0-8.6 HD3 LYS 37 - HA MET 76 far 0 89 0 - 8.2-9.2 HG12 ILE 38 - HA MET 76 far 0 98 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (2.31, 4.07, 58.32 ppm; 3.70 A increased from 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 76 + HA MET 76 OK 100 100 100 100 3.5-3.6 2549=100, 1.8/2557=72...(14) HG2 MET 76 - HA LYS 80 far 0 86 0 - 8.1-8.8 HG2 MET 42 - HA LYS 80 far 0 59 0 - 8.8-12.2 HG2 MET 42 - HA MET 76 far 0 76 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (2.53, 4.07, 58.32 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 76 + HA MET 76 OK 100 100 100 100 2.2-2.4 3.9=100 HG3 MET 76 - HA LYS 80 far 0 86 0 - 7.4-8.6 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 3 assignments used, quality = 1.00: * QE MET 76 + HA MET 76 OK 100 100 100 100 3.6-3.9 2546/3.0=77, 2537/3.0=77...(11) QE MET 76 + HA LYS 80 OK 36 86 45 93 5.0-5.2 8797/3.0=81, 8869/4.5=39...(4) HB2 LYS 84 - HA LYS 80 far 8 77 10 - 3.9-9.7 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 3.5-3.5 3.6=100 H ALA 77 - HA LYS 80 far 0 86 0 - 7.2-7.5 H TYR 60 - HA MET 76 far 0 89 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (7.29, 4.07, 58.32 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 79 + HA MET 76 OK 100 100 100 100 3.4-3.5 7102=100, 7111/2618=84...(6) H ALA 79 - HA LYS 80 far 0 86 0 - 5.2-5.3 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (1.47, 4.07, 58.32 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QB ALA 79 + HA MET 76 OK 100 100 100 100 2.5-2.9 2618=100, 7111/7102=43...(5) HG3 LYS 80 + HA LYS 80 OK 29 69 45 94 2.7-4.0 3.8=52, 3.0/2692=24...(13) QB ALA 79 - HA LYS 80 far 0 86 0 - 3.8-3.9 HG3 LYS 80 - HA MET 76 far 0 87 0 - 7.2-8.3 QB ALA 45 - HA LYS 80 far 0 84 0 - 9.5-10.0 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 = 0.98: * HA ASP 73 + HB2 MET 76 OK 98 100 100 98 3.9-4.4 2539/1.8=79...(5) HA TYR 60 - HB2 MET 76 far 0 87 0 - 7.5-8.3 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 3.3-3.4 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 2.8-2.8 3.0=100 HA LYS 80 - HB2 MET 76 far 0 87 0 - 6.5-7.1 HB3 SER 24 - HB2 LYS 26 far 0 42 0 - 6.9-8.6 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 3 assignments used, quality = 1.00: * HB3 MET 76 + HB2 MET 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 38 - HB2 MET 76 far 0 98 0 - 9.4-10.0 HG LEU 62 - HB2 LYS 26 far 0 47 0 - 9.8-12.4 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 2.5-2.6 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): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 76 + HB2 MET 76 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 MET 27 - HB2 LYS 26 poor 19 46 85 49 3.1-5.5 6308/4.3=26, 2558=16...(4) HG2 MET 27 - HB2 LYS 26 poor 12 47 60 42 3.7-6.6 6308/4.3=22, 1.8/2558=13 HG3 GLU 64 - HB2 MET 76 far 0 93 0 - 8.8-10.0 HG2 MET 59 - HB2 MET 76 far 0 100 0 - 9.4-10.0 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 1.9-2.0 2546/1.8=74, 4.2=69...(10) HG3 ARG 25 - HB2 LYS 26 far 6 42 15 - 3.9-7.8 HG2 ARG 25 - HB2 LYS 26 far 2 40 5 - 4.0-8.3 HB3 LYS 21 - HB2 LYS 26 far 0 44 0 - 9.8-11.8 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 3.0-3.1 4.4=100 H TYR 60 - HB2 MET 76 far 0 89 0 - 6.8-7.5 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 = 0.99: * HA ASP 73 + HB3 MET 76 OK 99 100 100 99 2.7-3.3 2530/1.8=79...(7) HA TYR 60 - HB3 MET 76 far 0 87 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (8.71, 1.63, 31.87 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H MET 76 + HB3 MET 76 OK 100 100 100 100 2.1-2.1 4.0=100 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 3 assignments used, quality = 1.00: * HA MET 76 + HB3 MET 76 OK 100 100 100 100 2.9-2.9 3.0=100 HA3 GLY 47 - HB2 LYS 51 far 0 83 0 - 5.9-6.7 HA LYS 80 - HB3 MET 76 far 0 87 0 - 8.0-8.6 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 - 6.7-9.4 HB3 LEU 41 - HB3 MET 76 far 0 68 0 - 8.8-9.5 HG3 ARG 63 - HB3 MET 76 far 0 83 0 - 9.3-10.8 HB ILE 22 - HB2 LYS 51 far 0 89 0 - 9.6-10.2 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 1 assignment used, quality = 1.00: * HG2 MET 76 + HB3 MET 76 OK 100 100 100 100 2.3-2.3 3.0=100 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 2 assignments used, quality = 1.00: * HG3 MET 76 + HB3 MET 76 OK 100 100 100 100 2.5-2.6 3.0=100 HG3 GLU 64 - HB3 MET 76 far 0 93 0 - 8.6-10.0 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 2 assignments used, quality = 0.99: * QE MET 76 + HB3 MET 76 OK 99 100 100 99 3.0-3.2 2537/1.8=74, 4.2=69...(9) HB3 GLU 49 - HB2 LYS 51 far 0 97 0 - 6.9-7.4 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 3.0-3.1 4.4=100 H TYR 60 - HB3 MET 76 far 0 89 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (8.71, 2.31, 32.05 ppm; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 1.00: * H MET 76 + HG2 MET 76 OK 100 100 100 100 4.0-4.1 7065=99, 7066/1.8=89...(9) H ARG 16 - HG2 MET 42 far 0 44 0 - 7.4-11.6 H MET 76 - HG2 MET 42 far 0 68 0 - 9.6-11.8 Violated in 0 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 3.5-3.6 2524=98, 2557/1.8=71...(14) HA LYS 80 - HG2 MET 76 far 0 87 0 - 8.1-8.8 HA3 GLY 47 - HG2 MET 42 far 0 52 0 - 8.3-11.1 HA LYS 80 - HG2 MET 42 far 0 52 0 - 8.8-12.2 HA MET 76 - HG2 MET 42 far 0 68 0 - 9.2-11.7 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 6 assignments used, quality = 1.00: * HB2 MET 76 + HG2 MET 76 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 MET 42 + HG2 MET 42 OK 67 67 100 100 2.3-3.0 3.0=100 HB3 LEU 41 - HG2 MET 42 far 0 39 0 - 4.8-6.3 HD3 LYS 80 - HG2 MET 76 far 0 89 0 - 7.0-10.0 HG3 ARG 63 - HG2 MET 76 far 0 83 0 - 9.2-10.7 HB3 LEU 41 - HG2 MET 76 far 0 68 0 - 10.0-10.7 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 4 assignments used, quality = 1.00: * HB3 MET 76 + HG2 MET 76 OK 100 100 100 100 2.3-2.3 3.0=100 HG LEU 20 - HG2 MET 42 far 0 65 0 - 7.0-8.6 HD3 LYS 37 - HG2 MET 42 far 0 54 0 - 8.3-9.9 HG12 ILE 38 - HG2 MET 42 far 0 64 0 - 8.7-9.9 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 2 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 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (1.79, 2.31, 32.05 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 76 + HG2 MET 76 OK 100 100 100 100 2.4-2.5 3.4=100 HB3 GLU 49 - HG2 MET 42 far 10 66 15 - 4.3-6.2 HB2 LYS 84 - HG2 MET 42 far 0 59 0 - 6.8-13.8 HG2 PRO 11 - HG2 MET 42 far 0 67 0 - 7.2-10.7 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 5.1-5.2 7077/3.0=98, 7078/3.0=97...(7) H GLY 44 - HG2 MET 42 poor 17 67 25 - 5.6-7.3 H TYR 60 - HG2 MET 76 far 0 89 0 - 8.0-8.9 H ALA 77 - HG2 MET 42 far 0 68 0 - 8.6-10.8 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 2 assignments used, quality = 1.00: * H MET 76 + HG3 MET 76 OK 100 100 100 100 3.4-3.6 7066=100, 7063/3.0=60...(12) H LYS 21 - HG3 MET 27 far 0 75 0 - 8.9-10.9 Violated in 0 structures by 0.00 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 2.2-2.4 3.9=91, 2549/1.8=76...(14) HB3 SER 24 - HG3 MET 27 far 4 81 5 - 4.0-6.7 HB3 SER 24 - HG2 MET 27 far 0 82 0 - 5.0-8.1 HA LYS 80 - HG3 MET 76 far 0 87 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (1.72, 2.53, 32.05 ppm; 3.58 A): 1 out of 14 assignments used, quality = 1.00: * HB2 MET 76 + HG3 MET 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 26 - HG3 MET 27 poor 19 52 85 43 3.1-5.5 4.3/6308=22, 4.0/7550=12...(4) HB2 LYS 26 - HG2 MET 27 poor 18 53 35 - 3.7-6.6 HB2 LEU 62 - HG2 MET 59 far 0 59 0 - 5.3-5.4 HB3 LEU 62 - HG2 MET 59 far 0 61 0 - 6.7-6.9 HD3 LYS 80 - HG3 MET 76 far 0 89 0 - 7.3-10.1 HG3 ARG 63 - HG2 MET 59 far 0 65 0 - 7.4-8.5 HD3 LYS 80 - HG2 MET 59 far 0 71 0 - 7.7-10.9 HB2 LEU 62 - HG2 MET 27 far 0 62 0 - 8.1-10.7 HB3 LEU 41 - HG3 MET 76 far 0 68 0 - 8.4-9.2 HB3 LEU 62 - HG2 MET 27 far 0 64 0 - 8.7-11.5 HB ILE 22 - HG3 MET 27 far 0 78 0 - 9.0-10.3 HB2 MET 76 - HG2 MET 59 far 0 86 0 - 9.4-10.0 HB2 LEU 62 - HG3 MET 27 far 0 61 0 - 9.5-11.9 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 7 assignments used, quality = 1.00: * HB3 MET 76 + HG3 MET 76 OK 100 100 100 100 2.5-2.6 3.0=100 HG LEU 62 - HG2 MET 27 far 0 89 0 - 5.9-8.5 HG LEU 62 - HG2 MET 59 far 0 86 0 - 5.9-6.0 HG LEU 62 - HG3 MET 27 far 0 88 0 - 7.3-9.7 HD3 LYS 37 - HG3 MET 76 far 0 89 0 - 9.0-10.3 HG12 ILE 38 - HG3 MET 76 far 0 98 0 - 9.6-10.6 HG LEU 20 - HG3 MET 27 far 0 86 0 - 9.9-11.0 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 1 assignment used, quality = 1.00: * HG2 MET 76 + HG3 MET 76 OK 100 100 100 100 1.8-1.8 1.8=100 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 8 assignments used, quality = 1.00: * QE MET 76 + HG3 MET 76 OK 100 100 100 100 3.4-3.4 3.4=100 HG2 ARG 25 - HG3 MET 27 far 0 78 0 - 6.4-8.8 HG3 ARG 25 - HG3 MET 27 far 0 82 0 - 7.2-9.3 HG2 ARG 25 - HG2 MET 27 far 0 79 0 - 7.7-10.0 QE MET 76 - HG2 MET 59 far 0 86 0 - 8.1-8.9 HG3 ARG 25 - HG2 MET 27 far 0 83 0 - 8.3-10.8 HB3 LYS 21 - HG3 MET 27 far 0 85 0 - 8.5-11.3 HB3 LYS 21 - HG2 MET 27 far 0 86 0 - 9.9-12.7 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 4.9-5.0 7077/3.0=90, 7078/3.0=87...(7) H TYR 60 + HG2 MET 59 OK 71 71 100 100 4.2-4.2 6790/6779=72...(11) H ALA 77 - HG2 MET 59 far 0 86 0 - 8.9-9.3 H TYR 60 - HG2 MET 27 far 0 74 0 - 9.2-10.8 H TYR 60 - HG3 MET 76 far 0 89 0 - 9.3-10.1 H TYR 60 - HG3 MET 27 far 0 73 0 - 10.0-11.7 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 4.7-4.8 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 3.6-3.9 3.0/2546=83, 3.0/2537=83...(11) HA LYS 80 + QE MET 76 OK 83 87 100 95 5.0-5.2 3.0/8797=86, 4.5/8869=47...(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 1 assignment used, quality = 1.00: * HG2 MET 76 + QE MET 76 OK 100 100 100 100 2.4-2.5 3.4=100 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 3.4-3.4 3.4=100 HG3 GLU 64 - QE MET 76 far 0 93 0 - 7.1-8.3 HG2 MET 59 - QE MET 76 far 0 100 0 - 8.1-8.9 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 4.4-4.6 7081=100, 7077/2537=100...(9) H TYR 60 + QE MET 76 OK 84 89 100 95 5.9-6.9 4.5/8792=84, 6.5/8793=64 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 - 6.9-7.1 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 3 assignments used, quality = 1.00: * QB ALA 77 + HA ALA 77 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 LYS 84 - HA ALA 77 far 0 100 0 - 7.1-15.8 HD3 LYS 84 - HA ALA 77 far 0 100 0 - 7.2-15.9 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 - 6.9-7.1 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 1 assignment used, quality = 1.00: * H LYS 80 + HA ALA 77 OK 100 100 100 100 3.4-3.7 7116=100, 7124/2646=67...(9) 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 3.9-4.3 2634=73, 1.8/2646=70...(11) HG3 GLU 56 + HA ALA 77 OK 99 99 100 100 3.0-3.3 8813/2.1=59, 8309=53...(19) HG LEU 41 - HA ALA 77 far 0 99 0 - 9.8-10.8 Violated in 0 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 2.5-2.9 2646=73, 1.8/2634=56...(14) HB2 GLU 56 + HA ALA 77 OK 76 76 100 100 3.2-3.6 ~8318=46, ~8811=45...(18) HB VAL 81 - HA ALA 77 far 0 97 0 - 5.2-5.6 HG2 GLU 75 - HA ALA 77 far 0 83 0 - 7.1-9.1 HB2 GLU 75 - HA ALA 77 far 0 63 0 - 8.1-8.5 QE MET 59 - HA ALA 77 far 0 99 0 - 8.6-8.8 QE MET 82 - HA ALA 77 far 0 81 0 - 9.2-9.6 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 4 assignments used, quality = 1.00: * HA PHE 74 + QB ALA 77 OK 100 100 100 100 2.2-2.7 2462=100, 8749/8337=55...(12) HA ALA 79 - QB ALA 77 far 0 100 0 - 6.6-6.7 HA ALA 61 - QB ALA 77 far 0 92 0 - 8.8-9.0 HA ILE 33 - QB ALA 77 far 0 100 0 - 9.6-10.2 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 2.2-2.2 2.9=100 H TYR 60 - QB ALA 77 far 0 89 0 - 5.4-5.6 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 - 5.6-5.9 HA LEU 41 - QB ALA 77 far 0 60 0 - 9.0-9.3 HA SER 86 - QB ALA 77 far 0 99 0 - 9.8-16.8 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): 1 out of 2 assignments used, quality = 1.00: * H VAL 78 + QB ALA 77 OK 100 100 100 100 2.5-2.7 3.6=100 H GLU 75 - QB ALA 77 far 0 83 0 - 4.6-4.9 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 GLU 75 - HA VAL 78 far 0 83 0 - 7.6-7.8 H VAL 78 - HA VAL 50 far 0 97 0 - 7.7-8.3 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 10 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 3.0-3.0 3.0=100 HG2 GLU 56 - HA VAL 78 far 0 73 0 - 6.3-7.0 HB2 ARG 16 - HA VAL 50 far 0 96 0 - 7.6-8.3 HG2 GLU 56 - HA VAL 50 far 0 68 0 - 7.8-8.6 HB VAL 78 - HA VAL 50 far 0 97 0 - 8.0-8.4 HB VAL 50 - HA VAL 78 far 0 99 0 - 8.9-9.3 HB2 PRO 11 - HA VAL 50 far 0 80 0 - 9.3-10.8 HG2 GLU 40 - HA VAL 78 far 0 71 0 - 9.5-12.3 HB2 GLU 40 - HA VAL 78 far 0 71 0 - 10.0-10.9 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 7 assignments used, quality = 1.00: * QG1 VAL 78 + HA VAL 78 OK 100 100 100 100 2.2-2.4 3.2=100 QD1 LEU 41 - HA VAL 78 far 0 97 0 - 5.0-5.4 QD1 ILE 19 - HA VAL 50 far 0 80 0 - 5.1-5.3 QG1 VAL 78 - HA VAL 50 far 0 97 0 - 5.6-6.1 QD1 LEU 41 - HA VAL 50 far 0 92 0 - 8.3-8.9 QD1 ILE 19 - HA VAL 78 far 0 85 0 - 9.8-10.3 QD1 ILE 33 - HA VAL 78 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (1.28, 3.42, 66.96 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 78 + HA VAL 78 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 78 - HA VAL 50 far 0 97 0 - 4.7-5.2 HD3 LYS 51 - HA VAL 50 far 0 73 0 - 6.9-9.1 HD2 LYS 51 - HA VAL 50 far 0 71 0 - 7.3-8.8 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 - 9.4-9.8 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 3.2-3.6 7135=89, 7158/7154=64...(12) H ALA 57 - HA VAL 78 far 0 83 0 - 7.1-7.5 H VAL 81 - HA VAL 50 far 0 97 0 - 8.1-8.6 H ALA 57 - HA VAL 50 far 0 78 0 - 8.4-8.7 H GLU 40 - HA VAL 78 far 0 97 0 - 8.6-9.1 H GLU 40 - HA VAL 50 far 0 93 0 - 9.2-9.6 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 11 assignments used, quality = 0.99: * HB VAL 81 + HA VAL 78 OK 93 100 100 93 2.5-2.8 2730=49, 2731/2590=33...(12) QE MET 42 + HA VAL 78 OK 68 73 100 92 3.4-3.9 8018/3.2=34, 8008=32...(18) QE MET 42 + HA VAL 50 OK 66 68 100 96 1.8-2.1 8008=41, 8157/3.2=40...(18) HB3 LYS 80 - HA VAL 78 far 0 97 0 - 5.2-5.5 HB2 GLU 56 - HA VAL 78 far 0 96 0 - 5.5-5.9 HB VAL 81 - HA VAL 50 far 0 97 0 - 5.8-6.3 QE MET 82 - HA VAL 78 far 0 97 0 - 5.8-6.2 QE MET 82 - HA VAL 50 far 0 93 0 - 6.9-7.9 HB2 GLU 56 - HA VAL 50 far 0 91 0 - 7.6-7.9 HG3 PRO 11 - HA VAL 50 far 0 87 0 - 8.3-9.1 HG3 PRO 43 - HA VAL 78 far 0 78 0 - 8.8-9.8 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 11 assignments used, quality = 1.00: * HA GLU 75 + HB VAL 78 OK 100 100 100 100 3.3-3.6 2489=100, 8785/2.1=66...(9) HD2 PRO 11 + HB2 PRO 11 OK 53 53 100 100 3.0-3.9 3.0=100 HA GLU 75 - HG2 GLN 71 far 0 88 0 - 5.0-6.6 HA ALA 39 - HB VAL 78 far 0 73 0 - 6.0-6.4 HA LEU 35 - HG2 GLN 71 far 0 51 0 - 6.0-8.3 HA VAL 81 - HB VAL 78 far 0 99 0 - 7.8-8.1 HA ILE 19 - HB2 PRO 11 far 0 53 0 - 8.3-9.7 HA LEU 35 - HB VAL 78 far 0 65 0 - 8.5-9.3 HA ARG 36 - HG2 GLN 71 far 0 69 0 - 9.4-11.5 HA ALA 39 - HG2 GLN 71 far 0 58 0 - 9.7-12.0 HA ALA 39 - HB2 PRO 11 far 0 36 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (8.60, 2.23, 31.29 ppm; 3.42 A): 1 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...(11) H GLU 75 - HG2 GLN 71 poor 17 67 25 - 3.5-5.3 H GLU 75 - HB VAL 78 far 0 83 0 - 5.7-6.1 H VAL 78 - HG2 GLN 71 far 0 88 0 - 8.3-10.1 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 - 6.4-7.3 HA VAL 50 - HB VAL 78 far 0 99 0 - 8.0-8.4 HA VAL 50 - HB2 PRO 11 far 0 56 0 - 9.3-10.8 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 88 97 100 91 2.3-3.1 2608/2.1=33, 7984=30...(15) QD1 ILE 19 - HB2 PRO 11 poor 13 43 30 - 3.3-4.6 QD1 LEU 41 - HG2 GLN 71 far 0 82 0 - 4.8-6.4 QD1 ILE 33 - HG2 GLN 71 far 0 88 0 - 5.0-6.4 QG1 VAL 78 - HG2 GLN 71 far 0 88 0 - 8.6-10.0 QD1 ILE 33 - HB VAL 78 far 0 100 0 - 9.1-9.8 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 6 assignments used, quality = 1.00: * QG2 VAL 78 + HB VAL 78 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 30 - HG2 GLN 71 far 0 88 0 - 5.4-6.3 HG2 LYS 37 - HG2 GLN 71 far 0 88 0 - 5.6-7.8 QG2 VAL 78 - HG2 GLN 71 far 0 88 0 - 6.5-8.5 QG2 THR 70 - HG2 GLN 71 far 0 71 0 - 6.8-7.3 HG2 LYS 37 - HB VAL 78 far 0 100 0 - 7.7-9.8 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 2.4-2.6 7107=100, 2604/2.1=61...(15) H ILE 33 - HG2 GLN 71 far 0 51 0 - 7.2-8.1 H ALA 79 - HG2 GLN 71 far 0 88 0 - 9.5-11.0 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...(10) H GLU 75 - QG1 VAL 78 far 0 83 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (3.42, 0.91, 22.23 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + QG1 VAL 78 OK 100 100 100 100 2.2-2.4 3.2=100 HD3 PRO 43 - QG1 VAL 78 far 15 99 15 - 3.8-4.4 HA VAL 50 - QG1 VAL 78 far 0 99 0 - 5.6-6.1 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 7 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 - 5.7-8.1 HB2 GLU 40 - QG1 VAL 78 far 0 71 0 - 6.1-6.7 HG2 GLU 56 - QG1 VAL 78 far 0 73 0 - 7.7-8.3 HB VAL 50 - QG1 VAL 78 far 0 99 0 - 7.9-8.4 HB2 ARG 16 - QG1 VAL 78 far 0 100 0 - 8.2-9.3 HG2 GLN 71 - QG1 VAL 78 far 0 100 0 - 8.6-10.0 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 - 6.7-8.9 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 3.2-3.6 7107/2.1=84, 4.3=78...(18) Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (8.60, 1.28, 24.31 ppm; 3.22 A): 1 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...(14) H GLU 75 - QG2 VAL 78 far 0 83 0 - 4.3-5.1 Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (3.42, 1.28, 24.31 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 78 + QG2 VAL 78 OK 100 100 100 100 2.2-2.4 3.2=100 HA VAL 50 - QG2 VAL 78 far 0 99 0 - 4.7-5.2 HD3 PRO 43 - QG2 VAL 78 far 0 99 0 - 6.1-6.5 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 - 5.9-8.3 HB2 GLU 40 - QG2 VAL 78 far 0 71 0 - 6.2-7.3 HG2 GLN 71 - QG2 VAL 78 far 0 100 0 - 6.5-8.5 HG2 GLU 56 - QG2 VAL 78 far 0 73 0 - 6.7-7.2 HB VAL 50 - QG2 VAL 78 far 0 99 0 - 7.2-7.7 HB2 ARG 16 - QG2 VAL 78 far 0 100 0 - 8.2-9.2 HG2 GLU 72 - QG2 VAL 78 far 0 87 0 - 9.4-10.5 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 90 97 100 93 2.3-2.9 2596/2.1=24, 7974=23...(19) QD1 ILE 33 - QG2 VAL 78 far 0 100 0 - 6.5-7.1 QD1 ILE 19 - QG2 VAL 78 far 0 85 0 - 7.4-8.0 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 3.6-3.9 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 2.8-2.8 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 - 6.8-7.1 HG3 LYS 80 - HA ALA 79 far 0 87 0 - 7.1-7.8 QB ALA 45 - HA ALA 79 far 0 99 0 - 7.7-8.1 HB3 ARG 16 - HA ALA 48 far 0 84 0 - 9.5-10.3 QB ALA 39 - HA ALA 79 far 0 60 0 - 9.9-10.3 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 3.5-3.5 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 = 0.99: * H MET 82 + HA ALA 79 OK 99 100 100 99 3.5-4.0 7155=64, 7132/3.6=49...(9) Violated in 2 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (2.09, 4.03, 54.67 ppm; 4.77 A increased from 4.49 A): 1 out of 5 assignments used, quality = 0.99: * HB2 MET 82 + HA ALA 79 OK 99 100 100 99 2.8-4.7 7164/2615=68, 2757=62...(7) HB2 LEU 41 - HA ALA 79 far 0 78 0 - 5.5-6.3 HG2 PRO 43 - HA ALA 79 far 0 65 0 - 6.8-8.9 HB3 GLU 75 - HA ALA 79 far 0 76 0 - 7.4-9.1 HB3 PRO 43 - HA ALA 79 far 0 93 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (2.12, 4.03, 54.67 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.97: * HB3 MET 82 + HA ALA 79 OK 97 100 100 97 2.9-4.5 7165/2615=65, 2766=49...(7) HB2 GLN 83 - HA ALA 79 poor 15 73 35 57 4.0-6.9 4.0/8874=40, ~8937=16...(4) HB3 GLN 83 - HA ALA 79 far 11 76 15 - 4.1-7.3 HB2 LEU 41 - HA ALA 79 far 0 97 0 - 5.5-6.3 HB3 GLU 75 - HA ALA 79 far 0 97 0 - 7.4-9.1 Violated in 4 structures by 0.03 A. Peak 2618 from cnoeabs.peaks (4.07, 1.47, 17.46 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.85: * HA MET 76 + QB ALA 79 OK 85 100 100 85 2.5-2.9 2529=66, 7102/7111=38...(4) HA LYS 80 - QB ALA 79 far 0 87 0 - 3.8-3.9 HA3 GLY 47 - QB ALA 39 far 0 44 0 - 7.5-9.6 HB3 SER 24 - QB ALA 39 far 0 51 0 - 8.3-9.0 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 2 assignments used, quality = 1.00: * H ALA 79 + QB ALA 79 OK 100 100 100 100 2.0-2.2 2.9=100 H ALA 79 - QB ALA 39 far 0 57 0 - 9.0-9.3 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 - 7.2-7.7 HD3 PRO 11 - QB ALA 39 far 0 57 0 - 7.5-9.0 HB3 SER 24 - QB ALA 39 far 0 28 0 - 8.3-9.0 HA PHE 74 - QB ALA 39 far 0 56 0 - 8.4-8.7 HA3 GLY 44 - QB ALA 39 far 0 37 0 - 9.2-9.9 HA ILE 33 - QB ALA 39 far 0 57 0 - 9.7-9.9 HA ALA 79 - QB ALA 39 far 0 57 0 - 9.9-10.3 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): 1 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 far 0 86 0 - 4.1-4.6 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 2.3-2.4 3.0=100 HB2 LYS 80 - HA MET 76 far 0 86 0 - 5.1-5.9 HG3 GLU 56 - HA LYS 80 far 0 99 0 - 5.9-6.3 HG LEU 41 - HA MET 76 far 0 84 0 - 7.7-8.7 HG3 GLU 56 - HA MET 76 far 0 84 0 - 7.7-8.0 HB2 GLU 72 - HA MET 76 far 0 86 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (1.94, 4.09, 58.37 ppm; 3.41 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 75 + HA MET 76 OK 24 65 70 53 3.2-6.6 ~7061=27, 7060/3.0=19...(8) HB2 GLU 75 - HA MET 76 far 0 48 0 - 4.6-5.6 HB3 LYS 80 - HA MET 76 far 0 86 0 - 5.1-6.0 HB VAL 81 - HA LYS 80 far 0 97 0 - 5.8-5.9 QE MET 82 - HA LYS 80 far 0 81 0 - 7.3-7.9 HB2 GLU 56 - HA LYS 80 far 0 76 0 - 7.8-8.2 HB2 GLU 56 - HA MET 76 far 0 59 0 - 7.9-8.2 HB VAL 81 - HA MET 76 far 0 80 0 - 8.1-8.3 HG2 GLU 75 - HA LYS 80 far 0 83 0 - 9.7-12.3 QE MET 82 - HA MET 76 far 0 63 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (1.40, 4.09, 58.37 ppm; 3.87 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-3.7 3.8=100 HG2 LYS 80 - HA MET 76 far 0 86 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (1.45, 4.09, 58.37 ppm; 3.07 A): 2 out of 7 assignments used, quality = 0.78: QB ALA 79 + HA MET 76 OK 61 69 100 89 2.5-2.9 2618=75, 2.9/7102=36...(5) * HG3 LYS 80 + HA LYS 80 OK 43 100 45 95 2.7-4.0 3.8=51, 3.0/2692=28...(13) QB ALA 79 - HA LYS 80 far 0 87 0 - 3.8-3.9 HG3 LYS 84 - HA LYS 80 far 0 85 0 - 4.3-10.7 HG2 LYS 84 - HA LYS 80 far 0 85 0 - 4.5-11.0 HG3 LYS 80 - HA MET 76 far 0 86 0 - 7.2-8.3 QB ALA 45 - HA LYS 80 far 0 96 0 - 9.5-10.0 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 3.2-4.5 2681=99, 1.8/2692=81...(17) HD2 LYS 80 - HA MET 76 far 0 86 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (1.70, 4.09, 58.37 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.86: HB2 MET 76 + HA MET 76 OK 71 71 100 100 2.8-2.8 3.0=100 * HD3 LYS 80 + HA LYS 80 OK 53 100 55 97 2.2-4.5 2692=45, 1.8/2629=41...(18) HB2 MET 76 - HA LYS 80 far 0 89 0 - 6.5-7.1 HD3 LYS 80 - HA MET 76 far 0 86 0 - 6.6-8.6 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 3.4-3.6 3.6=100 H VAL 81 - HA MET 76 far 0 86 0 - 6.4-6.7 H ALA 57 - HA MET 76 far 0 65 0 - 8.4-8.8 H ALA 57 - HA LYS 80 far 0 83 0 - 10.0-10.4 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 2 assignments used, quality = 1.00: * HA ALA 77 + HB2 LYS 80 OK 100 100 100 100 3.9-4.3 2646/1.8=83...(11) HA SER 86 - HB2 LYS 80 far 0 99 0 - 5.8-16.3 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 2.6-3.1 7123=100, 7124/1.8=89...(20) 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 2.3-2.4 3.0=100 HA MET 76 - HB2 LYS 80 far 0 87 0 - 5.1-5.9 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 HB VAL 81 - HB2 LYS 80 far 0 97 0 - 6.4-6.6 HB2 GLU 56 - HB2 LYS 80 far 0 76 0 - 6.5-7.0 HG2 GLU 75 - HB2 LYS 80 far 0 83 0 - 8.6-11.8 QE MET 82 - HB2 LYS 80 far 0 81 0 - 8.9-9.5 HB2 GLU 75 - HB2 LYS 80 far 0 63 0 - 9.6-11.0 QE MET 59 - HB2 LYS 80 far 0 99 0 - 9.6-10.1 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 1 assignment used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.9-3.0 3.0=100 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 4 assignments used, quality = 1.00: * HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 QB ALA 79 + HB2 LYS 80 OK 78 87 100 90 4.0-4.4 7126/7123=68...(6) HG2 LYS 84 - HB2 LYS 80 far 0 85 0 - 5.8-13.2 HG3 LYS 84 - HB2 LYS 80 far 0 85 0 - 5.8-13.0 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 2.7-3.7 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): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-4.0 3.5=100 HB2 MET 76 + HB2 LYS 80 OK 73 89 100 83 4.6-5.3 4.2/8797=67, 2654/1.8=23...(4) 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 3.5-4.5 5.2=100 HE3 LYS 80 + HB2 LYS 80 OK 96 96 100 100 4.0-5.0 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 4.0-5.0 5.2=100 HE2 LYS 80 + HB2 LYS 80 OK 96 96 100 100 3.5-4.5 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 3.9-4.3 2657/1.8=96, 4.7=88...(10) H ALA 57 - HB2 LYS 80 far 0 83 0 - 8.5-8.9 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 2.5-2.9 2634/1.8=70...(14) HA SER 86 - HB3 LYS 80 far 0 99 0 - 7.2-16.5 HB THR 55 - HB3 LYS 80 far 0 98 0 - 8.9-9.5 HA ARG 25 - HB VAL 69 far 0 80 0 - 9.5-10.4 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 2.2-2.4 7124=100, 7123/1.8=88...(22) H LEU 62 - HB VAL 69 far 0 73 0 - 8.5-8.8 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 3.0-3.0 3.0=100 HA MET 76 - HB3 LYS 80 far 0 87 0 - 5.1-6.0 HA ARG 31 - HB VAL 69 far 0 65 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (2.05, 1.94, 32.84 ppm; 2.80 A): 1 out of 4 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 poor 19 99 30 65 3.1-3.8 8309/2646=15, 1866=14...(12) HB3 MET 27 - HB VAL 69 far 0 87 0 - 4.9-5.4 HB2 GLU 72 - HB VAL 69 far 0 100 0 - 8.8-10.2 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): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-2.8 3.0=100 QB ALA 61 - HB VAL 69 far 0 100 0 - 4.5-4.7 HG LEU 35 - HB VAL 69 far 0 78 0 - 7.6-8.1 HB3 LEU 20 - HB VAL 69 far 0 68 0 - 8.8-9.3 HG3 LYS 26 - HB VAL 69 far 0 98 0 - 9.5-12.9 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 2.2-3.0 3.0=100 QB ALA 79 + HB3 LYS 80 OK 52 87 65 92 4.3-4.6 7126/7124=71...(6) HG3 LYS 84 - HB3 LYS 80 far 0 85 0 - 5.7-13.1 HG2 LYS 84 - HB3 LYS 80 far 0 85 0 - 5.9-13.1 QB ALA 45 - HB3 LYS 80 far 0 96 0 - 9.5-10.0 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 2.0-4.0 3.5=100 HB3 LEU 35 - HB VAL 69 far 0 71 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.70, 1.94, 32.84 ppm; 4.62 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-3.6 3.5=100 HB2 MET 76 + HB3 LYS 80 OK 39 89 75 59 4.6-5.4 2642/1.8=32...(4) HG2 ARG 31 - HB VAL 69 far 0 98 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (2.90, 1.94, 32.84 ppm; 5.39 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.8-4.8 5.2=100 HE3 LYS 80 + HB3 LYS 80 OK 96 96 100 100 3.9-5.4 5.2=100 HB3 ASP 73 + HB VAL 69 OK 95 95 100 100 4.3-5.0 8729/2.1=95, ~8728=86...(10) HB2 HIS 68 + HB VAL 69 OK 78 92 85 100 5.6-6.1 4.6/6942=80, 3.0/8632=75...(11) HB3 HIS 68 - HB VAL 69 far 0 90 0 - 6.5-7.1 HB2 CYS 54 - HB VAL 69 far 0 100 0 - 7.5-9.1 HB3 ASP 73 - HB3 LYS 80 far 0 96 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.92, 1.94, 32.84 ppm; 5.39 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.9-5.4 5.2=100 HE2 LYS 80 + HB3 LYS 80 OK 96 96 100 100 3.8-4.8 5.2=100 HB3 ASP 73 + HB VAL 69 OK 73 73 100 100 4.3-5.0 ~8728=86, ~8622=85...(10) HB2 HIS 68 + HB VAL 69 OK 55 65 85 100 5.6-6.1 4.6/6942=80, 3.0/8632=75...(11) HB3 HIS 68 - HB VAL 69 far 0 63 0 - 6.5-7.1 HB2 CYS 54 - HB VAL 69 far 0 99 0 - 7.5-9.1 HB3 ASP 73 - HB3 LYS 80 far 0 73 0 - 9.6-10.5 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 2.5-3.1 7131/7124=53, 7141=50...(14) H ALA 57 - HB VAL 69 far 0 83 0 - 6.9-7.6 H ALA 57 - HB3 LYS 80 far 0 83 0 - 7.0-7.4 Violated in 0 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 4.0-4.4 7125=100, 7124/3.0=94...(19) 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 2.7-3.7 3.8=100 HA MET 76 - HG2 LYS 80 far 0 87 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (2.05, 1.40, 24.46 ppm; 3.38 A): 4 out of 8 assignments used, quality = 1.00: * HB2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LYS 26 + HG2 LYS 26 OK 77 77 100 100 2.2-3.0 2.9=100 HB3 LYS 26 + HG3 LYS 26 OK 77 77 100 100 2.4-3.0 2.9=100 HG3 GLU 56 + HG2 LYS 80 OK 36 99 50 72 2.7-4.8 8326/3.0=22, 1866/3.0=19...(10) HB3 ARG 25 - HG2 LYS 26 poor 17 67 45 56 3.1-6.7 4.4/6287=15...(9) HB3 ARG 25 - HG3 LYS 26 poor 15 67 40 55 3.0-6.2 4.4/6287=15...(9) HB3 MET 27 - HG3 LYS 26 far 0 61 0 - 5.0-8.3 HB3 MET 27 - HG2 LYS 26 far 0 61 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.94, 1.40, 24.46 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 ARG 25 - HG2 LYS 26 poor 17 50 35 - 3.1-7.0 HB2 ARG 25 - HG3 LYS 26 poor 12 50 25 - 3.3-7.0 HB VAL 81 - HG2 LYS 80 far 0 97 0 - 4.7-5.9 HB2 GLU 56 - HG2 LYS 80 far 0 76 0 - 5.1-7.1 QE MET 82 - HG2 LYS 80 far 0 81 0 - 8.1-9.1 QE MET 59 - HG2 LYS 80 far 0 99 0 - 8.5-9.9 HB VAL 69 - HG3 LYS 26 far 0 77 0 - 9.5-12.9 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 0 85 0 - 3.5-13.6 HG2 LYS 84 - HG2 LYS 80 far 0 85 0 - 3.7-13.5 QB ALA 79 - HG2 LYS 80 far 0 87 0 - 5.9-6.2 QB ALA 45 - HG2 LYS 80 far 0 96 0 - 9.4-10.4 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 4 assignments used, quality = 1.00: * HD3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-2.9 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 2.4-3.0 2.9=100 HB2 MET 76 - HG2 LYS 80 far 0 89 0 - 6.6-7.8 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 2.0-3.8 3.8=100 HE3 LYS 80 + HG2 LYS 80 OK 96 96 100 100 2.1-3.9 3.8=100 HB2 CYS 54 - HG3 LYS 26 far 0 76 0 - 6.0-9.5 HB2 CYS 54 - HG2 LYS 26 far 0 76 0 - 6.6-10.9 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 2.1-3.9 3.8=100 HE2 LYS 80 + HG2 LYS 80 OK 96 96 100 100 2.0-3.8 3.8=100 HB2 CYS 54 - HG3 LYS 26 far 0 75 0 - 6.0-9.5 HB2 CYS 54 - HG2 LYS 26 far 0 75 0 - 6.6-10.9 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 3.0-3.9 7142=100, 2657/3.0=98...(12) H ALA 57 - HG2 LYS 80 far 0 83 0 - 7.4-9.5 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 4.4-4.7 5.0=98, 7124/3.0=94...(16) H LYS 80 - HG3 LYS 84 far 0 84 0 - 6.2-12.4 H LYS 80 - HG2 LYS 84 far 0 84 0 - 6.4-12.5 Violated in 0 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (4.09, 1.45, 24.46 ppm; 4.07 A increased from 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.7-4.0 3.8=100 HA LYS 80 - HG3 LYS 84 far 8 84 10 - 4.3-10.7 HA LYS 80 - HG2 LYS 84 far 8 84 10 - 4.5-11.0 HA MET 76 - HG3 LYS 80 far 0 87 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (2.05, 1.45, 24.46 ppm; 3.52 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 GLU 56 + HG3 LYS 80 OK 35 99 55 65 3.2-5.0 8326/3.0=24, 1866/3.0=20...(8) HG2 PRO 43 - HG2 LYS 84 far 7 72 10 - 3.9-16.0 HB3 PRO 43 - HG2 LYS 84 far 0 46 0 - 4.8-17.4 HG2 PRO 43 - HG3 LYS 84 far 0 72 0 - 5.6-14.4 HB2 LYS 80 - HG2 LYS 84 far 0 84 0 - 5.8-13.2 HB2 LYS 80 - HG3 LYS 84 far 0 84 0 - 5.8-13.0 HB3 PRO 43 - HG3 LYS 84 far 0 46 0 - 6.1-15.8 HG3 GLU 56 - HG3 LYS 84 far 0 81 0 - 6.4-15.1 HG3 GLU 56 - HG2 LYS 84 far 0 81 0 - 6.7-14.9 HG LEU 41 - HG2 LYS 84 far 0 81 0 - 10.0-18.7 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 15 assignments used, quality = 1.00: * HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 43 - HG2 LYS 84 far 12 77 15 - 2.9-14.9 QE MET 82 - HG3 LYS 84 far 9 61 15 - 2.6-9.2 QE MET 82 - HG2 LYS 84 far 9 61 15 - 3.5-9.6 HG3 PRO 43 - HG3 LYS 84 far 0 77 0 - 4.5-13.4 HB VAL 81 - HG3 LYS 84 far 0 77 0 - 4.8-11.4 HB2 GLU 56 - HG3 LYS 80 far 0 76 0 - 5.5-7.2 HB3 LYS 80 - HG3 LYS 84 far 0 84 0 - 5.7-13.1 HB3 LYS 80 - HG2 LYS 84 far 0 84 0 - 5.9-13.1 HB VAL 81 - HG3 LYS 80 far 0 97 0 - 5.9-7.1 HB VAL 81 - HG2 LYS 84 far 0 77 0 - 6.2-11.4 QE MET 59 - HG3 LYS 80 far 0 99 0 - 8.1-9.7 HB2 GLU 56 - HG3 LYS 84 far 0 57 0 - 8.4-16.6 QE MET 82 - HG3 LYS 80 far 0 81 0 - 8.8-9.8 HB2 GLU 56 - HG2 LYS 84 far 0 57 0 - 8.9-16.2 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 5 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 0 84 0 - 3.5-13.6 HG2 LYS 80 - HG2 LYS 84 far 0 84 0 - 3.7-13.5 QB ALA 48 - HG3 LYS 84 far 0 68 0 - 8.2-13.8 QB ALA 48 - HG2 LYS 84 far 0 68 0 - 8.2-13.8 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 2.3-2.9 3.0=100 HD2 LYS 80 - HG2 LYS 84 far 0 84 0 - 5.4-14.7 HD2 LYS 80 - HG3 LYS 84 far 0 84 0 - 5.8-14.6 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 6 assignments used, quality = 1.00: * HD3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 LYS 80 - HG2 LYS 84 far 4 84 5 - 4.5-14.8 HD3 LYS 80 - HG3 LYS 84 far 0 84 0 - 5.5-15.0 HB2 MET 76 - HG3 LYS 80 far 0 89 0 - 6.1-7.6 HB2 MET 42 - HG3 LYS 84 far 0 73 0 - 6.8-14.9 HB2 MET 42 - HG2 LYS 84 far 0 73 0 - 7.5-15.3 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 2.4-4.0 3.8=100 HE3 LYS 80 + HG3 LYS 80 OK 96 96 100 100 2.1-4.0 3.8=100 HE2 LYS 80 - HG2 LYS 84 far 13 84 15 - 3.2-16.6 HE2 LYS 80 - HG3 LYS 84 far 8 84 10 - 4.3-16.4 HE3 LYS 80 - HG2 LYS 84 far 8 76 10 - 3.0-15.6 HE3 LYS 80 - HG3 LYS 84 far 4 76 5 - 4.0-15.8 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 2.1-4.0 3.8=100 HE2 LYS 80 + HG3 LYS 80 OK 96 96 100 100 2.4-4.0 3.8=100 HE2 LYS 80 - HG2 LYS 84 far 11 76 15 - 3.2-16.6 HE3 LYS 80 - HG2 LYS 84 far 8 84 10 - 3.0-15.6 HE2 LYS 80 - HG3 LYS 84 far 8 76 10 - 4.3-16.4 HE3 LYS 80 - HG3 LYS 84 far 4 84 5 - 4.0-15.8 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (7.69, 1.56, 28.90 ppm; 5.88 A increased from 5.53 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + HD2 LYS 80 OK 100 100 100 100 4.3-5.6 7124/3.5=99, 7123/3.5=98...(14) Violated in 0 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 3.2-4.5 4.6=99 HA MET 76 - HD2 LYS 80 far 0 87 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (2.05, 1.56, 28.90 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.7-3.7 3.5=100 HG3 GLU 56 - HD2 LYS 80 far 5 99 5 - 2.3-5.4 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 2.0-4.0 3.5=100 HB2 GLU 56 - HD2 LYS 80 far 0 76 0 - 4.5-7.8 HB VAL 81 - HD2 LYS 80 far 0 97 0 - 5.6-8.3 QE MET 59 - HD2 LYS 80 far 0 99 0 - 8.0-10.0 QE MET 82 - HD2 LYS 80 far 0 81 0 - 8.5-10.9 Violated in 2 structures by 0.01 A. Peak 2684 from cnoeabs.peaks (1.40, 1.56, 28.90 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 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 2.3-2.9 3.0=100 HG2 LYS 84 - HD2 LYS 80 far 0 85 0 - 5.4-14.7 HG3 LYS 84 - HD2 LYS 80 far 0 85 0 - 5.8-14.6 QB ALA 79 - HD2 LYS 80 far 0 87 0 - 6.2-6.7 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 2 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 - 6.0-8.7 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 3 assignments used, quality = 1.00: * HE2 LYS 80 + HD2 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 80 + HD2 LYS 80 OK 96 96 100 100 2.3-3.0 3.0=100 HB3 ASP 73 - HD2 LYS 80 far 0 96 0 - 10.0-13.7 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 3 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 2.4-3.0 3.0=100 HB3 ASP 73 - HD2 LYS 80 far 0 73 0 - 10.0-13.7 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 4.5-5.0 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 2.2-4.5 4.6=92, 2629/1.8=76...(18) HA MET 76 - HD3 LYS 80 far 0 87 0 - 6.6-8.6 Violated in 1 structures by 0.00 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 2.1-4.0 3.5=100 HG3 GLU 56 + HD3 LYS 80 OK 32 99 45 71 2.8-6.2 8326/1.8=32, 1866/3.5=21...(8) Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.94, 1.70, 28.90 ppm; 4.48 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.6-3.6 3.5=100 HB2 GLU 56 - HD3 LYS 80 far 0 76 0 - 5.3-8.3 HB VAL 81 - HD3 LYS 80 far 0 97 0 - 5.3-7.9 QE MET 59 - HD3 LYS 80 far 0 99 0 - 7.8-10.4 QE MET 82 - HD3 LYS 80 far 0 81 0 - 8.4-10.8 HG2 GLU 75 - HD3 LYS 80 far 0 83 0 - 9.7-14.0 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 1 assignment used, quality = 1.00: * HG2 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 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 2.8-3.0 3.0=100 HG2 LYS 84 - HD3 LYS 80 far 0 85 0 - 4.5-14.8 QB ALA 79 - HD3 LYS 80 far 0 87 0 - 5.3-6.9 HG3 LYS 84 - HD3 LYS 80 far 0 85 0 - 5.5-15.0 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 3 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 2.3-3.0 3.0=100 HB3 ASP 73 - HD3 LYS 80 far 0 96 0 - 9.8-13.3 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 3 assignments used, quality = 1.00: * HE3 LYS 80 + HD3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 + HD3 LYS 80 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 ASP 73 - HD3 LYS 80 far 0 73 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (2.05, 2.90, 41.80 ppm; 4.57 A): 4 out of 11 assignments used, quality = 1.00: * HB2 LYS 80 + HE2 LYS 80 OK 99 100 100 99 3.5-4.5 5.2=68, 3.0/2706=40...(14) HB2 LYS 80 + HE3 LYS 80 OK 95 96 100 99 4.0-5.0 5.2=68, 3.0/2706=38...(13) HG3 GLU 56 + HE2 LYS 80 OK 36 99 50 74 2.9-6.3 8326/3.0=47, 2693/3.0=19...(5) HG3 GLU 56 + HE3 LYS 80 OK 31 93 45 74 2.9-7.4 8326/3.0=47, 2693/3.0=19...(5) HG LEU 41 - HE3 LYS 37 poor 20 99 20 - 3.4-5.7 HB3 GLU 40 - HE3 LYS 37 far 10 98 10 - 3.1-8.6 HB3 ARG 25 - HE2 LYS 21 far 0 67 0 - 7.0-12.1 HB2 GLU 72 - HE3 LYS 37 far 0 100 0 - 7.2-12.5 HG3 GLU 13 - HE3 LYS 37 far 0 73 0 - 8.0-12.0 HG3 GLU 13 - HE2 LYS 21 far 0 50 0 - 8.4-12.1 HG2 PRO 43 - HE3 LYS 37 far 0 91 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (1.94, 2.90, 41.80 ppm; 4.82 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.8-4.8 5.2=80, 3.0/2706=43...(14) HB3 LYS 80 + HE3 LYS 80 OK 95 96 100 100 3.9-5.4 5.2=80, 3.0/2706=41...(14) HB2 GLU 56 - HE3 LYS 80 poor 17 68 25 - 5.2-9.7 HG2 GLU 75 - HE3 LYS 37 poor 14 82 40 44 2.0-8.3 7985/7861=34, ~8775=11 HB2 GLU 75 - HE3 LYS 37 poor 12 62 90 21 2.1-5.9 8775/1.8=11, 357/7861=6...(4) HB2 GLU 56 - HE2 LYS 80 far 11 76 15 - 5.2-8.7 HB VAL 81 - HE2 LYS 80 far 0 97 0 - 5.6-8.7 QE MET 59 - HE2 LYS 80 far 0 99 0 - 6.3-10.2 QE MET 59 - HE3 LYS 80 far 0 93 0 - 6.6-10.7 HB VAL 81 - HE3 LYS 80 far 0 90 0 - 6.9-9.1 HB2 ARG 25 - HE2 LYS 21 far 0 50 0 - 6.9-12.0 HG2 GLU 13 - HE2 LYS 21 far 0 50 0 - 7.1-10.6 HB3 ARG 36 - HE3 LYS 37 far 0 84 0 - 7.4-8.3 HB3 ARG 36 - HE2 LYS 21 far 0 59 0 - 7.5-10.2 QE MET 82 - HE2 LYS 80 far 0 81 0 - 8.0-11.8 HG2 GLU 13 - HE3 LYS 37 far 0 73 0 - 8.5-12.8 QE MET 82 - HE3 LYS 80 far 0 73 0 - 8.8-11.0 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 7 assignments used, quality = 1.00: * HG2 LYS 80 + HE2 LYS 80 OK 99 100 100 99 2.0-3.8 3.8=99 HG2 LYS 80 + HE3 LYS 80 OK 95 96 100 99 2.1-3.9 3.8=99 HG LEU 35 - HE2 LYS 21 far 5 54 10 - 3.9-7.6 HB3 LEU 20 - HE2 LYS 21 far 0 46 0 - 5.3-7.9 HG LEU 35 - HE3 LYS 37 far 0 78 0 - 8.9-11.3 QB ALA 61 - HE2 LYS 80 far 0 100 0 - 9.7-13.7 QB ALA 48 - HE2 LYS 80 far 0 89 0 - 9.9-13.3 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 13 assignments used, quality = 1.00: * HG3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.4-4.0 3.8=100 HG3 LYS 80 + HE3 LYS 80 OK 96 96 100 100 2.1-4.0 3.8=100 HG2 LYS 84 - HE2 LYS 80 far 8 85 10 - 3.2-16.6 HG3 LYS 84 - HE2 LYS 80 far 4 85 5 - 4.3-16.4 HG2 LYS 84 - HE3 LYS 80 far 4 77 5 - 3.0-15.6 HG3 LYS 84 - HE3 LYS 80 far 4 77 5 - 4.0-15.8 QB ALA 39 - HE2 LYS 21 far 0 71 0 - 6.3-8.5 QB ALA 79 - HE3 LYS 80 far 0 79 0 - 6.6-8.2 QB ALA 39 - HE3 LYS 37 far 0 96 0 - 6.9-8.6 QB ALA 79 - HE2 LYS 80 far 0 87 0 - 6.9-8.0 QB ALA 79 - HE3 LYS 37 far 0 86 0 - 7.8-8.9 QB ALA 45 - HE2 LYS 80 far 0 96 0 - 9.5-12.8 HB3 ARG 16 - HE2 LYS 21 far 0 77 0 - 9.8-12.2 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 2.4-3.0 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 far 5 48 10 - 3.5-7.1 HG3 ARG 36 - HE2 LYS 21 far 0 63 0 - 6.4-11.3 HG2 ARG 36 - HE3 LYS 37 far 0 88 0 - 6.9-9.5 HG2 ARG 36 - HE2 LYS 21 far 0 63 0 - 8.0-10.9 HG3 ARG 36 - HE3 LYS 37 far 0 88 0 - 8.2-10.7 HB3 LEU 35 - HE3 LYS 37 far 0 70 0 - 8.9-10.4 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 6 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 2.3-3.0 3.0=100 HB2 MET 76 - HE2 LYS 80 far 0 89 0 - 6.7-9.2 HB2 MET 76 - HE3 LYS 80 far 0 81 0 - 7.4-9.7 HG3 ARG 63 - HE2 LYS 80 far 0 100 0 - 8.8-14.8 HB2 MET 76 - HE3 LYS 37 far 0 88 0 - 9.2-12.6 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; 6.50 A increased from 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=93, 7124/5.2=91...(12) H LYS 80 + HE2 LYS 80 OK 96 96 100 100 5.6-6.8 7125/3.8=93, 7124/5.2=91...(12) H LEU 62 - HE2 LYS 80 far 0 66 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2715 from cnoeabs.peaks (2.05, 2.92, 41.80 ppm; 4.59 A): 4 out of 11 assignments used, quality = 1.00: * HB2 LYS 80 + HE3 LYS 80 OK 99 100 100 99 4.0-5.0 5.2=69, 3.0/2717=41...(13) HB2 LYS 80 + HE2 LYS 80 OK 95 96 100 99 3.5-4.5 5.2=69, 3.0/2717=39...(14) HG3 GLU 56 + HE3 LYS 80 OK 37 99 50 74 2.9-7.4 8326/3.0=47, 2693/3.0=19...(5) HG3 GLU 56 + HE2 LYS 80 OK 35 93 50 74 2.9-6.3 8326/3.0=47, 2693/3.0=19...(5) HG LEU 41 - HE3 LYS 37 poor 18 90 20 - 3.4-5.7 HB3 GLU 40 - HE3 LYS 37 far 9 89 10 - 3.1-8.6 HB3 ARG 25 - HE2 LYS 21 far 0 69 0 - 7.0-12.1 HB2 GLU 72 - HE3 LYS 37 far 0 93 0 - 7.2-12.5 HG3 GLU 13 - HE3 LYS 37 far 0 63 0 - 8.0-12.0 HG3 GLU 13 - HE2 LYS 21 far 0 51 0 - 8.4-12.1 HG2 PRO 43 - HE3 LYS 37 far 0 81 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (1.94, 2.92, 41.80 ppm; 4.91 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.9-5.4 5.2=85, 3.0/2717=44...(14) HB3 LYS 80 + HE2 LYS 80 OK 95 96 100 100 3.8-4.8 5.2=85, 3.0/2717=42...(14) HB2 GLU 56 - HE3 LYS 80 poor 19 76 25 - 5.2-9.7 HG2 GLU 75 - HE3 LYS 37 poor 12 72 40 41 2.0-8.3 7985/7861=30, ~8775=11 HB2 GLU 56 - HE2 LYS 80 far 10 68 15 - 5.2-8.7 HB2 GLU 75 - HE3 LYS 37 poor 10 53 90 21 2.1-5.9 8775/1.8=12, 357/7861=5...(4) HB VAL 81 - HE2 LYS 80 far 0 90 0 - 5.6-8.7 QE MET 59 - HE2 LYS 80 far 0 93 0 - 6.3-10.2 QE MET 59 - HE3 LYS 80 far 0 99 0 - 6.6-10.7 HB VAL 81 - HE3 LYS 80 far 0 97 0 - 6.9-9.1 HB2 ARG 25 - HE2 LYS 21 far 0 51 0 - 6.9-12.0 HG2 GLU 13 - HE2 LYS 21 far 0 51 0 - 7.1-10.6 HB3 ARG 36 - HE3 LYS 37 far 0 74 0 - 7.4-8.3 HB3 ARG 36 - HE2 LYS 21 far 0 60 0 - 7.5-10.2 QE MET 82 - HE2 LYS 80 far 0 73 0 - 8.0-11.8 HG2 GLU 13 - HE3 LYS 37 far 0 63 0 - 8.5-12.8 QE MET 82 - HE3 LYS 80 far 0 81 0 - 8.8-11.0 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 7 assignments used, quality = 1.00: * HG2 LYS 80 + HE3 LYS 80 OK 99 100 100 99 2.1-3.9 3.8=96, 3.0/2716=17...(8) HG2 LYS 80 + HE2 LYS 80 OK 94 96 100 99 2.0-3.8 3.8=96, 3.0/2716=16...(8) HG LEU 35 - HE2 LYS 21 far 5 55 10 - 3.9-7.6 HB3 LEU 20 - HE2 LYS 21 far 0 47 0 - 5.3-7.9 HG LEU 35 - HE3 LYS 37 far 0 67 0 - 8.9-11.3 QB ALA 61 - HE2 LYS 80 far 0 95 0 - 9.7-13.7 QB ALA 48 - HE2 LYS 80 far 0 81 0 - 9.9-13.3 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 13 assignments used, quality = 1.00: * HG3 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-4.0 3.8=100 HG3 LYS 80 + HE2 LYS 80 OK 96 96 100 100 2.4-4.0 3.8=100 HG2 LYS 84 - HE2 LYS 80 far 12 77 15 - 3.2-16.6 HG3 LYS 84 - HE2 LYS 80 far 8 77 10 - 4.3-16.4 HG2 LYS 84 - HE3 LYS 80 far 4 85 5 - 3.0-15.6 HG3 LYS 84 - HE3 LYS 80 far 4 85 5 - 4.0-15.8 QB ALA 39 - HE2 LYS 21 far 0 72 0 - 6.3-8.5 QB ALA 79 - HE3 LYS 80 far 0 87 0 - 6.6-8.2 QB ALA 39 - HE3 LYS 37 far 0 87 0 - 6.9-8.6 QB ALA 79 - HE2 LYS 80 far 0 79 0 - 6.9-8.0 QB ALA 79 - HE3 LYS 37 far 0 76 0 - 7.8-8.9 QB ALA 45 - HE2 LYS 80 far 0 89 0 - 9.5-12.8 HB3 ARG 16 - HE2 LYS 21 far 0 78 0 - 9.8-12.2 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 2.4-3.0 3.0=100 HB3 LEU 35 - HE2 LYS 21 far 5 49 10 - 3.5-7.1 HG3 ARG 36 - HE2 LYS 21 far 0 64 0 - 6.4-11.3 HG2 ARG 36 - HE3 LYS 37 far 0 78 0 - 6.9-9.5 HG2 ARG 36 - HE2 LYS 21 far 0 64 0 - 8.0-10.9 HG3 ARG 36 - HE3 LYS 37 far 0 78 0 - 8.2-10.7 HB3 LEU 35 - HE3 LYS 37 far 0 61 0 - 8.9-10.4 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 6 assignments used, quality = 1.00: * HD3 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-3.0 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 - 6.7-9.2 HB2 MET 76 - HE3 LYS 80 far 0 89 0 - 7.4-9.7 HG3 ARG 63 - HE2 LYS 80 far 0 95 0 - 8.8-14.8 HB2 MET 76 - HE3 LYS 37 far 0 78 0 - 9.2-12.6 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 - 8.8-9.3 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): 1 out of 8 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 far 0 97 0 - 4.4-4.8 QE MET 82 - HA VAL 81 far 0 97 0 - 5.6-6.3 QE MET 42 - HA VAL 81 far 0 73 0 - 6.1-6.5 HB2 GLU 56 - HA VAL 81 far 0 96 0 - 6.3-6.8 QE MET 42 - HA ILE 19 far 0 58 0 - 7.7-8.2 HB2 ARG 25 - HA ILE 19 far 0 79 0 - 8.8-10.1 HG3 PRO 11 - HA ILE 19 far 0 76 0 - 9.2-10.5 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 2.4-2.4 3.2=67, 2.1/2744=42...(13) QG2 VAL 81 + HA VAL 81 OK 72 78 100 92 2.3-2.4 3.2=67, 7151/3.0=31...(12) 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 94 100 100 94 2.3-2.4 3.2=67, 7151/3.0=40...(12) QG1 VAL 81 + HA VAL 81 OK 74 78 100 95 2.4-2.4 3.2=67, 2.1/2744=43...(12) 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 - 8.8-9.3 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 2.5-2.8 2590/2731=55...(12) HA VAL 50 - HB VAL 81 far 0 99 0 - 5.8-6.3 HD3 PRO 43 - HB VAL 81 far 0 99 0 - 7.7-9.2 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 2.4-2.5 7151/2.1=70, 3.9=59...(14) H ALA 57 - HB VAL 81 far 0 83 0 - 7.7-8.1 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 - 8.2-8.7 HA ALA 57 - HB VAL 81 far 0 71 0 - 9.4-9.8 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 2 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 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 2 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 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 = 1.00: * H MET 82 + HB VAL 81 OK 100 100 100 100 2.4-3.0 7160=100, 7158/2731=71...(11) H ALA 57 - HB VAL 81 far 0 76 0 - 7.7-8.1 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, 7151/2.1=89...(16) H ALA 57 - QG1 VAL 81 far 0 83 0 - 7.2-7.6 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 3 assignments used, quality = 1.00: * HA VAL 81 + QG1 VAL 81 OK 100 100 100 100 2.4-2.4 3.2=100 HA GLU 75 - QG1 VAL 81 far 0 99 0 - 8.6-9.1 HA ALA 57 - QG1 VAL 81 far 0 71 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2739 from cnoeabs.peaks (1.93, 0.96, 20.57 ppm; 3.02 A): 2 out of 8 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 42 + QG1 VAL 81 OK 63 73 100 86 3.3-3.5 8021=47, 8019/8901=30...(15) QE MET 82 - QG1 VAL 81 far 0 97 0 - 3.8-4.4 HB2 GLU 56 - QG1 VAL 81 far 0 96 0 - 5.2-5.8 HB3 LYS 80 - QG1 VAL 81 far 0 97 0 - 5.5-5.8 HG3 PRO 43 - QG1 VAL 81 far 0 78 0 - 8.3-9.3 HG3 PRO 11 - QG1 VAL 81 far 0 92 0 - 9.3-10.3 QE MET 59 - QG1 VAL 81 far 0 100 0 - 9.4-9.8 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 3.2-3.7 4.1=100 H ALA 57 - QG1 VAL 81 far 0 76 0 - 7.2-7.6 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 3 assignments used, quality = 1.00: * H VAL 81 + QG2 VAL 81 OK 100 100 100 100 2.2-2.5 7151=100, 2731/2.1=62...(18) H ALA 57 - QG1 VAL 69 far 0 40 0 - 4.3-4.7 H ALA 57 - QG2 VAL 81 far 0 83 0 - 5.0-5.4 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, 3.0/7151=48...(13) HA ALA 57 + QG1 VAL 69 OK 24 33 100 73 3.0-3.5 2.1/8340=28, ~8616=19...(11) HA ALA 57 - QG2 VAL 81 far 0 71 0 - 6.6-7.0 HA LEU 35 - QG1 VAL 69 far 0 40 0 - 7.2-7.9 HA GLU 75 - QG2 VAL 81 far 0 99 0 - 7.3-7.7 HA GLU 75 - QG1 VAL 69 far 0 54 0 - 7.3-7.9 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 12 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 77 96 90 89 3.0-3.5 3.0/9011=35, 3.0/9009=34...(13) HB3 LYS 80 + QG2 VAL 81 OK 68 97 85 83 3.1-3.5 2657/7151=32, 2320=23...(11) 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 0 73 0 - 4.1-4.4 QE MET 82 - QG2 VAL 81 far 0 97 0 - 5.6-6.2 HB2 GLU 56 - QG1 VAL 69 far 0 49 0 - 6.3-6.8 QE MET 59 - QG1 VAL 69 far 0 55 0 - 7.2-7.6 QE MET 59 - QG2 VAL 81 far 0 100 0 - 7.8-8.0 QE MET 42 - QG1 VAL 69 far 0 34 0 - 8.6-8.8 HB3 LYS 80 - QG1 VAL 69 far 0 50 0 - 9.1-9.8 HG3 PRO 43 - QG2 VAL 81 far 0 78 0 - 9.7-10.8 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; 3.99 A increased from 3.75 A): 2 out of 4 assignments used, quality = 1.00: * H MET 82 + QG2 VAL 81 OK 100 100 100 100 3.8-4.0 4.1=90, 7168/2.1=82...(11) H ALA 57 + QG1 VAL 69 OK 30 35 95 88 4.3-4.7 2.9/8340=36, ~8616=30...(14) H ALA 57 - QG2 VAL 81 far 0 76 0 - 5.0-5.4 H LEU 29 - QG1 VAL 69 far 0 53 0 - 6.1-6.8 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 - 7.3-9.0 HB3 PRO 43 - HA MET 82 far 0 93 0 - 8.2-10.1 HB2 LEU 41 - HA MET 82 far 0 78 0 - 8.3-8.7 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 2.5-3.0 3.0=100 HB2 GLN 83 - HA MET 82 far 0 73 0 - 4.2-6.2 HB3 GLN 83 - HA MET 82 far 0 76 0 - 5.1-6.6 HB2 LEU 41 - HA MET 82 far 0 97 0 - 8.3-8.7 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 2.3-3.6 3.9=100 HB2 GLU 49 + HA MET 82 OK 29 100 75 39 4.2-5.4 2795/2792=24, 8126/8890=19 HB VAL 53 - HA MET 82 far 0 92 0 - 7.9-8.7 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 2.3-3.7 3.9=100 HB3 ASP 85 - HA MET 82 far 15 100 15 - 3.7-12.1 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (1.92, 4.58, 54.23 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 82 + HA MET 82 OK 100 100 100 100 1.9-2.4 2792=100, 2764/3.0=92...(11) HB VAL 81 + HA MET 82 OK 97 97 100 100 4.2-4.5 7168/3.0=87, 2.1/8890=79...(9) QE MET 42 - HA MET 82 far 9 93 10 - 5.3-6.0 HB3 LYS 80 - HA MET 82 far 0 81 0 - 7.5-8.1 HB2 PRO 43 - HA MET 82 far 0 95 0 - 8.8-9.7 HB2 GLU 56 - HA MET 82 far 0 100 0 - 9.8-10.3 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 - 9.6-10.2 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 3 assignments used, quality = 1.00: * HA ALA 79 + HB2 MET 82 OK 100 100 100 100 2.8-4.7 2616=100, 2617/1.8=86...(7) HA3 GLY 44 - HB2 MET 82 far 0 76 0 - 7.6-9.4 HD3 PRO 11 - HB3 GLU 13 far 0 98 0 - 9.6-11.1 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): 1 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 far 0 98 0 - 4.8-5.2 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 5 assignments used, quality = 1.00: * HB3 MET 82 + HB2 MET 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 83 - HB2 MET 82 far 0 76 0 - 4.1-6.6 HB2 GLN 83 - HB2 MET 82 far 0 73 0 - 4.7-5.7 HG2 ARG 16 - HB3 GLU 13 far 0 89 0 - 5.7-7.6 HB2 LEU 41 - HB2 MET 82 far 0 97 0 - 6.1-7.7 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 2.4-3.0 2.9=100 HB2 GLU 49 - HB2 MET 82 far 0 100 0 - 6.1-6.9 HB VAL 53 - HB2 MET 82 far 0 92 0 - 8.4-9.7 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 2.2-3.0 2.9=100 HB3 ASP 85 - HB2 MET 82 far 0 100 0 - 5.3-13.2 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 9 assignments used, quality = 0.94: * QE MET 82 + HB2 MET 82 OK 94 100 100 94 1.9-3.3 2793=72, 2794/1.8=47...(8) HB VAL 81 - HB2 MET 82 far 0 97 0 - 4.5-5.8 QE MET 42 - HB2 MET 82 far 0 93 0 - 5.7-6.9 HB2 PRO 43 - HB2 MET 82 far 0 95 0 - 6.7-8.3 HB3 LYS 80 - HB2 MET 82 far 0 81 0 - 6.8-8.7 HB3 ARG 36 - HB3 GLU 13 far 0 99 0 - 7.6-8.7 HG3 PRO 11 - HB3 GLU 13 far 0 68 0 - 8.3-9.1 HB2 GLU 56 - HB2 MET 82 far 0 100 0 - 9.7-11.4 QE MET 42 - HB3 GLU 13 far 0 90 0 - 9.9-10.9 Violated in 4 structures by 0.06 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 2.9-4.5 2616/1.8=95...(7) HA3 GLY 44 - HB3 MET 82 far 0 76 0 - 7.3-10.0 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 2.2-3.6 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 2.5-3.0 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 - 5.1-7.7 HB2 LEU 41 - HB3 MET 82 far 0 78 0 - 5.9-7.2 HB3 PRO 43 - HB3 MET 82 far 0 93 0 - 6.4-9.2 HB3 GLU 75 - HB3 MET 82 far 0 76 0 - 9.3-12.3 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 - 6.0-6.9 HB VAL 53 - HB3 MET 82 far 0 92 0 - 8.0-9.4 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 2.2-2.7 2.9=100 HB3 ASP 85 - HB3 MET 82 far 0 100 0 - 6.2-13.2 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.92, 2.12, 29.82 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * QE MET 82 + HB3 MET 82 OK 100 100 100 100 1.9-3.7 2794=92, 2793/1.8=81...(7) HB VAL 81 - HB3 MET 82 far 0 97 0 - 4.3-5.8 QE MET 42 - HB3 MET 82 far 0 93 0 - 5.3-6.4 HB3 LYS 80 - HB3 MET 82 far 0 81 0 - 6.7-8.6 HB2 PRO 43 - HB3 MET 82 far 0 95 0 - 6.8-9.2 HB2 GLU 56 - HB3 MET 82 far 0 100 0 - 9.5-11.2 Violated in 1 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 2.8-4.3 4.7=100 H LEU 41 - HB3 MET 82 far 0 76 0 - 7.7-8.6 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 1 assignment used, quality = 1.00: * H MET 82 + HG2 MET 82 OK 100 100 100 100 2.4-3.6 7166=100, 7167/1.8=74...(14) 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 2.3-3.6 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 2.4-3.0 2.9=100 HB2 LEU 41 - HG2 MET 82 far 0 78 0 - 5.0-6.7 HG2 PRO 43 - HG2 MET 82 far 0 65 0 - 5.5-7.9 HB3 PRO 43 - HG2 MET 82 far 0 93 0 - 6.9-8.8 HB ILE 38 - HG2 MET 82 far 0 89 0 - 9.3-10.6 HB3 GLU 75 - HG2 MET 82 far 0 76 0 - 9.4-12.0 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 0 97 0 - 5.0-6.7 HB3 GLN 83 - HG2 MET 82 far 0 76 0 - 6.2-8.4 HB2 GLN 83 - HG2 MET 82 far 0 73 0 - 6.5-7.8 HB ILE 38 - HG2 MET 82 far 0 90 0 - 9.3-10.6 HB3 GLU 75 - HG2 MET 82 far 0 97 0 - 9.4-12.0 HG2 ARG 16 - HG2 MET 82 far 0 92 0 - 9.7-11.6 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 - 6.7-14.3 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 7 assignments used, quality = 1.00: * QE MET 82 + HG2 MET 82 OK 100 100 100 100 2.4-3.4 3.4=100 HB VAL 81 + HG2 MET 82 OK 78 97 90 89 3.1-5.2 7168/7166=52, ~8916=22...(11) QE MET 42 + HG2 MET 82 OK 68 93 85 86 3.6-5.3 8014/1.8=39, 8015=25...(10) HB2 PRO 43 - HG2 MET 82 far 0 95 0 - 6.8-8.9 HB3 LYS 80 - HG2 MET 82 far 0 81 0 - 6.9-8.5 HB2 GLU 56 - HG2 MET 82 far 0 100 0 - 8.4-10.3 HG3 PRO 11 - HG2 MET 82 far 0 71 0 - 9.5-12.0 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 3.0-3.9 7167=100, 7166/1.8=93...(12) 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 2.3-3.7 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 2.2-3.0 2.9=100 HB2 LEU 41 - HG3 MET 82 far 0 78 0 - 4.8-6.2 HG2 PRO 43 - HG3 MET 82 far 0 65 0 - 4.9-6.9 HB3 PRO 43 - HG3 MET 82 far 0 93 0 - 6.4-7.8 HB ILE 38 - HG3 MET 82 far 0 89 0 - 9.3-10.2 HB3 GLU 75 - HG3 MET 82 far 0 76 0 - 9.4-11.6 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 2.2-2.7 2.9=100 HB2 LEU 41 - HG3 MET 82 far 0 97 0 - 4.8-6.2 HB3 GLN 83 - HG3 MET 82 far 0 76 0 - 6.4-8.8 HB2 GLN 83 - HG3 MET 82 far 0 73 0 - 7.0-8.1 HB ILE 38 - HG3 MET 82 far 0 90 0 - 9.3-10.2 HG2 ARG 16 - HG3 MET 82 far 0 92 0 - 9.4-11.2 HB3 GLU 75 - HG3 MET 82 far 0 97 0 - 9.4-11.6 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 - 4.3-5.9 HB VAL 53 - HG3 MET 82 far 0 92 0 - 6.9-8.0 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): 2 out of 7 assignments used, quality = 1.00: * QE MET 82 + HG3 MET 82 OK 100 100 100 100 2.5-3.4 3.4=100 QE MET 42 + HG3 MET 82 OK 24 93 30 84 3.9-4.7 8014=41, 7997/7167=22...(9) HB VAL 81 - HG3 MET 82 far 15 97 15 - 4.0-5.3 HB2 PRO 43 - HG3 MET 82 far 0 95 0 - 6.3-8.0 HB3 LYS 80 - HG3 MET 82 far 0 81 0 - 7.8-8.6 HB2 GLU 56 - HG3 MET 82 far 0 100 0 - 9.4-10.4 HG3 PRO 11 - HG3 MET 82 far 0 71 0 - 9.7-11.1 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 4.9-5.7 7173/2.9=99...(6) H LEU 41 + HG3 MET 82 OK 26 76 90 38 6.0-7.4 6548/8846=25, 7964/8854=15 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 1 assignment used, quality = 1.00: * H MET 82 + QE MET 82 OK 100 100 100 100 4.1-4.4 7164/2764=94...(8) 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 1.9-2.4 3.0/2764=73, 3.0/2773=62...(11) Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (2.09, 1.92, 15.70 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 82 + QE MET 82 OK 100 100 100 100 1.9-3.3 2764=100, 1.8/2773=63...(8) HG2 PRO 43 - QE MET 82 far 0 65 0 - 4.2-6.5 HB3 PRO 43 - QE MET 82 far 0 93 0 - 4.6-7.1 HB2 LEU 41 - QE MET 82 far 0 78 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (2.12, 1.92, 15.70 ppm; 3.76 A increased from 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 82 + QE MET 82 OK 100 100 100 100 1.9-3.7 2773=100, 1.8/2764=91...(7) HB2 GLN 83 - QE MET 82 far 0 73 0 - 4.8-6.6 HB3 GLN 83 - QE MET 82 far 0 76 0 - 5.4-7.1 HB2 LEU 41 - QE MET 82 far 0 97 0 - 6.7-7.7 HG2 ARG 16 - QE MET 82 far 0 92 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 2795 from cnoeabs.peaks (2.48, 1.92, 15.70 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 82 + QE MET 82 OK 100 100 100 100 2.4-3.4 3.4=100 HB2 GLU 49 + QE MET 82 OK 69 100 90 77 3.3-4.6 8125/8914=47...(8) HB VAL 53 - QE MET 82 far 0 92 0 - 7.1-8.1 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 - 3.4-11.7 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 - 4.4-5.0 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 - 4.4-5.0 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 2.1-4.0 4.2=54, 1.8/2836=34...(20) HG3 GLN 83 + HA GLN 83 OK 97 100 100 97 2.3-3.8 4.2=54, 1.8/2827=34...(19) 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 2.1-4.0 4.2=54, 1.8/2836=34...(20) * HG3 GLN 83 + HA GLN 83 OK 97 100 100 97 2.3-3.8 4.2=54, 1.8/2827=34...(19) 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 2.1-3.4 7204=100, 7203/3.0=38...(8) Violated in 2 structures by 0.02 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 + HB3 GLN 83 OK 97 100 100 97 2.3-4.1 4.0=62, 7203/4.1=33...(13) * H GLN 83 + HB2 GLN 83 OK 97 100 100 97 2.1-3.9 4.0=62, 7203/4.1=33...(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 3 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 - 10.0-12.4 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 2.2-3.0 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.2-3.0 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 2.2-3.0 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 HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.2-3.0 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 3.4-4.7 4.1=100 H LYS 84 + HB3 GLN 83 OK 100 100 100 100 3.2-4.5 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 + HB3 GLN 83 OK 97 100 100 97 2.3-4.1 4.0=62, 7203/4.1=33...(13) H GLN 83 + HB2 GLN 83 OK 97 100 100 97 2.1-3.9 4.0=62, 7203/4.1=33...(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 3 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 - 10.0-12.4 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 2.2-3.0 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 2.2-3.0 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 2.2-3.0 3.0=100 HG2 GLN 83 + HB3 GLN 83 OK 100 100 100 100 2.2-3.0 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 3.2-4.5 4.1=100 H LYS 84 + HB2 GLN 83 OK 100 100 100 100 3.4-4.7 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 3 assignments used, quality = 1.00: H GLN 83 + HG3 GLN 83 OK 97 100 100 97 2.8-4.2 7181=45, 7181/1.8=34...(14) * H GLN 83 + HG2 GLN 83 OK 88 100 90 97 2.5-4.8 5.0=43, 7182/1.8=36...(14) H LEU 41 - HG3 GLN 83 far 0 76 0 - 9.8-14.8 Violated in 1 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 98 100 100 98 2.1-4.0 4.2=61, 2804/1.8=38...(20) HA GLN 83 + HG3 GLN 83 OK 98 100 100 98 2.3-3.8 4.2=61, 2803/1.8=38...(19) HA LEU 41 - HG3 GLN 83 far 0 87 0 - 7.9-13.4 HA LEU 41 - HG2 GLN 83 far 0 87 0 - 8.5-13.8 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 2.2-3.0 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 2.2-3.0 3.0=77, 3.0/2803=17...(11) HB3 MET 82 - HG2 GLN 83 far 7 73 10 - 2.9-7.2 HB3 MET 82 - HG3 GLN 83 far 7 73 10 - 2.9-7.2 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 2.2-3.0 3.0=77, 3.0/2804=17...(11) * HB3 GLN 83 + HG2 GLN 83 OK 90 100 100 90 2.2-3.0 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 far 8 76 10 - 2.9-7.2 HB3 MET 82 - HG3 GLN 83 far 8 76 10 - 2.9-7.2 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 2.1-3.5 3.5=100 HE21 GLN 83 + HG3 GLN 83 OK 100 100 100 100 2.1-3.6 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 3.4-4.1 3.5=100 HE22 GLN 83 + HG3 GLN 83 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2834 from cnoeabs.peaks (8.20, 2.38, 33.71 ppm; 5.48 A increased from 5.16 A): 2 out of 3 assignments used, quality = 1.00: H LYS 84 + HG3 GLN 83 OK 99 100 100 99 3.7-5.9 7204/4.2=87, 7203/5.0=65...(6) * H LYS 84 + HG2 GLN 83 OK 99 100 100 99 4.2-5.7 7204/4.2=87, 7203/5.0=65...(6) H VAL 53 - HG3 GLN 83 far 0 63 0 - 10.0-13.2 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 3 assignments used, quality = 1.00: * H GLN 83 + HG3 GLN 83 OK 97 100 100 97 2.8-4.2 7182=45, 7181/1.8=34...(14) H GLN 83 + HG2 GLN 83 OK 88 100 90 97 2.5-4.8 5.0=43, 7182/1.8=36...(14) H LEU 41 - HG3 GLN 83 far 0 76 0 - 9.8-14.8 Violated in 1 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 98 100 100 98 2.1-4.0 4.2=61, 2804/1.8=38...(20) * HA GLN 83 + HG3 GLN 83 OK 98 100 100 98 2.3-3.8 4.2=61, 2803/1.8=38...(19) HA LEU 41 - HG3 GLN 83 far 0 87 0 - 7.9-13.4 HA LEU 41 - HG2 GLN 83 far 0 87 0 - 8.5-13.8 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 2.2-3.0 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 2.2-3.0 3.0=77, 3.0/2803=17...(11) HB3 MET 82 - HG3 GLN 83 far 7 73 10 - 2.9-7.2 HB3 MET 82 - HG2 GLN 83 far 7 73 10 - 2.9-7.2 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 2.2-3.0 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 2.2-3.0 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 - HG3 GLN 83 far 8 76 10 - 2.9-7.2 HB3 MET 82 - HG2 GLN 83 far 8 76 10 - 2.9-7.2 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 2.1-3.6 3.5=100 HE21 GLN 83 + HG2 GLN 83 OK 100 100 100 100 2.1-3.5 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 + HG3 GLN 83 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 83 + HG2 GLN 83 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (8.20, 2.38, 33.71 ppm; 5.48 A increased from 5.16 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 84 + HG3 GLN 83 OK 99 100 100 99 3.7-5.9 7204/4.2=87, 7203/5.0=65...(6) H LYS 84 + HG2 GLN 83 OK 99 100 100 99 4.2-5.7 7204/4.2=87, 7203/5.0=65...(6) H VAL 53 - HG3 GLN 83 far 0 63 0 - 10.0-13.2 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 2.3-2.9 3.0=100 H ARG 66 - HA GLU 64 far 0 37 0 - 5.5-5.6 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 4 assignments used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 66 - HA GLU 64 far 0 32 0 - 5.7-6.3 QE MET 76 - HA LYS 84 far 0 95 0 - 7.6-11.8 QE MET 76 - HA GLU 64 far 0 34 0 - 9.6-10.8 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 3 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 64 + HA GLU 64 OK 31 31 100 100 3.0-3.0 3.0=100 HB3 ARG 66 - HA GLU 64 far 0 38 0 - 7.3-7.5 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 2.1-4.1 4.0=98, ~7212=28...(16) HG3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-4.2 4.0=98, ~7212=28...(16) HG3 LYS 80 - HA LYS 84 far 0 85 0 - 4.9-11.7 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 2.1-4.1 4.0=98, ~7212=28...(16) * HG3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-4.2 4.0=98, ~7212=28...(16) HG3 LYS 80 - HA LYS 84 far 0 85 0 - 4.9-11.7 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (1.66, 4.35, 55.92 ppm; 4.85 A increased from 4.32 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-5.4 5.4=72, 2913/3.0=43...(14) * HD2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.1-5.2 5.4=72, 2902/3.0=43...(14) QB ALA 77 - HA LYS 84 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (1.66, 4.35, 55.92 ppm; 4.85 A increased from 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-5.4 5.4=72, 2913/3.0=43...(14) HD2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.1-5.2 5.4=72, 2902/3.0=43...(14) QB ALA 77 - HA LYS 84 far 0 100 0 - 9.3-12.0 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 2.2-3.0 7223=100, 7225/3.0=43...(9) H ARG 63 - HA GLU 64 far 0 21 0 - 5.0-5.1 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...(7) H ARG 66 + HB2 ARG 66 OK 55 56 100 100 2.7-3.6 6901=90, 2220/1.8=41...(12) H VAL 53 - HB2 LYS 84 far 0 63 0 - 8.0-14.4 H GLY 52 - HB2 LYS 84 far 0 100 0 - 8.5-15.7 H THR 30 - HB2 ARG 66 far 0 48 0 - 8.8-9.9 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 2.4-3.0 3.0=100 HA VAL 69 - HB2 ARG 66 far 0 44 0 - 4.9-6.7 HA GLU 64 - HB2 ARG 66 far 0 32 0 - 5.7-6.3 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 5 assignments used, quality = 1.00: * HB3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 66 + HB2 ARG 66 OK 58 58 100 100 1.8-1.8 1.8=100 HB3 GLU 64 - HB2 ARG 66 far 0 47 0 - 3.3-4.6 HB VAL 67 - HB2 ARG 66 far 0 33 0 - 6.7-6.8 HB3 GLU 72 - HB2 ARG 66 far 0 59 0 - 9.3-11.6 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 far 0 85 0 - 4.6-12.0 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 far 0 85 0 - 4.6-12.0 Violated in 0 structures by 0.00 A. Peak 2861 from cnoeabs.peaks (1.66, 1.77, 32.96 ppm; 3.94 A increased from 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.1-4.1 3.7=100 HD3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.3-4.0 3.7=100 QB ALA 77 - HB2 LYS 84 far 0 100 0 - 7.8-12.3 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (1.66, 1.77, 32.96 ppm; 3.94 A increased from 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.3-4.0 3.7=100 HD2 LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.1-4.1 3.7=100 QB ALA 77 - HB2 LYS 84 far 0 100 0 - 7.8-12.3 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 3.7-4.5 4.6=100 H ARG 63 - HB2 ARG 66 far 0 33 0 - 6.1-8.1 H GLU 56 - HB2 LYS 84 far 0 68 0 - 9.5-17.0 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 2.4-4.1 4.0=93, 7212/1.8=83...(9) H ARG 66 + HB3 ARG 66 OK 64 65 100 100 3.8-3.9 4.0=95, 6901/1.8=88...(12) H THR 30 - HB3 ARG 66 far 0 56 0 - 7.7-8.2 H VAL 53 - HB3 LYS 84 far 0 63 0 - 8.8-14.5 H GLY 52 - HB3 LYS 84 far 0 100 0 - 8.9-15.8 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 2.4-3.0 3.0=100 HA VAL 69 - HB3 ARG 66 far 0 52 0 - 4.5-5.1 HA GLU 64 - HB3 ARG 66 far 0 38 0 - 7.3-7.5 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 4 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 LYS 84 far 0 95 0 - 8.6-12.4 HB3 GLU 49 - HB3 LYS 84 far 0 99 0 - 8.8-13.2 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 2.2-3.0 2.9=100 HG3 LYS 80 - HB3 LYS 84 far 0 85 0 - 5.5-12.8 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 2.2-3.0 2.9=100 HG3 LYS 80 - HB3 LYS 84 far 0 85 0 - 5.5-12.8 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (1.66, 1.87, 32.96 ppm; 3.86 A increased from 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.0-3.7 3.7=100 HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.0-3.8 3.7=100 QB ALA 77 - HB3 LYS 84 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (1.66, 1.87, 32.96 ppm; 3.86 A increased from 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.0-3.8 3.7=100 HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.0-3.7 3.7=100 QB ALA 77 - HB3 LYS 84 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (8.45, 1.87, 32.96 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 85 + HB3 LYS 84 OK 100 100 100 100 2.2-4.1 4.6=100 H ARG 63 - HB3 ARG 66 far 0 39 0 - 7.8-8.3 H ARG 31 - HB3 ARG 66 far 0 45 0 - 9.0-10.1 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 8 assignments used, quality = 1.00: H LYS 84 + HG3 LYS 84 OK 100 100 100 100 1.9-4.7 7212/2.9=76, 4.9=69...(14) * H LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.9-4.7 7212/2.9=76, 4.9=69...(14) H LYS 84 - HG3 LYS 80 far 0 84 0 - 6.5-10.1 H VAL 53 - HG3 LYS 84 far 0 63 0 - 8.1-15.4 H VAL 53 - HG3 LYS 80 far 0 46 0 - 8.4-10.2 H GLY 52 - HG3 LYS 84 far 0 100 0 - 8.6-16.7 H VAL 53 - HG2 LYS 84 far 0 63 0 - 9.7-15.2 H GLY 52 - HG3 LYS 80 far 0 84 0 - 9.7-11.4 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 2.1-4.1 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 - 4.1-6.7 HA LYS 84 - HG3 LYS 80 far 0 84 0 - 4.9-11.7 HA MET 27 - HG2 LYS 26 far 0 20 0 - 5.7-6.7 HB2 SER 24 - HG3 LYS 26 far 0 41 0 - 5.8-8.9 HB2 SER 24 - HG2 LYS 26 far 0 41 0 - 6.3-9.3 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 14 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 - HG3 LYS 26 poor 7 24 30 - 2.5-7.4 HG3 ARG 25 - HG2 LYS 26 poor 6 24 25 - 2.6-6.8 HG2 ARG 25 - HG3 LYS 26 poor 5 21 25 - 2.1-7.2 HG2 ARG 25 - HG2 LYS 26 poor 5 21 25 - 3.1-6.9 QE MET 76 - HG3 LYS 80 far 0 75 0 - 4.4-5.5 HB2 LYS 84 - HG3 LYS 80 far 0 84 0 - 4.6-12.0 QE MET 76 - HG3 LYS 84 far 0 95 0 - 8.4-14.0 QE MET 76 - HG2 LYS 84 far 0 95 0 - 8.4-14.3 HB3 LYS 21 - HG3 LYS 26 far 0 28 0 - 8.7-11.0 HB3 GLU 49 - HG3 LYS 84 far 0 99 0 - 8.8-14.6 HB3 LYS 21 - HG2 LYS 26 far 0 28 0 - 9.0-12.2 HB3 GLU 49 - HG2 LYS 84 far 0 99 0 - 9.4-14.5 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 8 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 2.2-3.0 2.9=100 HB3 LYS 84 - HG3 LYS 80 far 0 84 0 - 5.5-12.8 HG LEU 29 - HG3 LYS 26 far 0 21 0 - 7.2-10.2 HB2 MET 59 - HG3 LYS 80 far 0 46 0 - 7.6-9.5 HG LEU 29 - HG2 LYS 26 far 0 21 0 - 8.2-10.4 HB2 HIS 4 - HG3 LYS 84 far 0 100 0 - 9.4-31.5 HB2 LEU 29 - HG3 LYS 26 far 0 23 0 - 9.5-12.3 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 2.3-3.0 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 2.4-3.0 2.9=100 HD2 LYS 84 - HG3 LYS 80 far 8 84 10 - 2.5-14.4 HD3 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.3-14.7 QB ALA 77 - HG3 LYS 80 far 0 83 0 - 5.2-6.3 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.6-10.7 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 2.3-3.0 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 2.4-3.0 2.9=100 HD2 LYS 84 - HG3 LYS 80 far 8 84 10 - 2.5-14.4 HD3 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.3-14.7 QB ALA 77 - HG3 LYS 80 far 0 82 0 - 5.2-6.3 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.6-10.7 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 + HG2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-4.2 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 2.3-4.1 3.6=100 HE2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.6-4.2 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 2.1-3.8 3.8=100 HE2 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.0-16.5 HE3 LYS 84 - HG3 LYS 80 far 4 83 5 - 4.3-16.2 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 2.3-4.1 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-4.2 3.6=100 HE2 LYS 26 + HG2 LYS 26 OK 39 39 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 39 39 100 100 2.6-4.2 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 2.1-3.8 3.8=100 HE3 LYS 84 - HG3 LYS 80 far 4 84 5 - 4.3-16.2 HE2 LYS 84 - HG3 LYS 80 far 4 83 5 - 3.0-16.5 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=92, 7223/4.0=91...(8) * H ASP 85 + HG2 LYS 84 OK 100 100 100 100 2.7-5.7 7225/2.9=92, 7223/4.0=91...(8) H ASP 85 - HG3 LYS 80 far 4 84 5 - 4.2-13.6 H GLU 56 - HG3 LYS 80 far 0 50 0 - 7.1-8.9 H GLU 56 - HG3 LYS 84 far 0 68 0 - 9.4-18.0 H GLU 56 - HG3 LYS 26 far 0 22 0 - 10.0-14.0 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 8 assignments used, quality = 1.00: * H LYS 84 + HG3 LYS 84 OK 100 100 100 100 1.9-4.7 7212/2.9=76, 4.9=69...(14) H LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.9-4.7 7212/2.9=76, 4.9=69...(14) H LYS 84 - HG3 LYS 80 far 0 84 0 - 6.5-10.1 H VAL 53 - HG3 LYS 84 far 0 63 0 - 8.1-15.4 H VAL 53 - HG3 LYS 80 far 0 46 0 - 8.4-10.2 H GLY 52 - HG3 LYS 84 far 0 100 0 - 8.6-16.7 H VAL 53 - HG2 LYS 84 far 0 63 0 - 9.7-15.2 H GLY 52 - HG3 LYS 80 far 0 84 0 - 9.7-11.4 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 2.1-4.1 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 - 4.1-6.7 HA LYS 84 - HG3 LYS 80 far 0 84 0 - 4.9-11.7 HA MET 27 - HG2 LYS 26 far 0 20 0 - 5.7-6.7 HB2 SER 24 - HG3 LYS 26 far 0 41 0 - 5.8-8.9 HB2 SER 24 - HG2 LYS 26 far 0 41 0 - 6.3-9.3 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 14 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 - HG3 LYS 26 poor 7 24 30 - 2.5-7.4 HG3 ARG 25 - HG2 LYS 26 poor 6 24 25 - 2.6-6.8 HG2 ARG 25 - HG3 LYS 26 poor 5 21 25 - 2.1-7.2 HG2 ARG 25 - HG2 LYS 26 poor 5 21 25 - 3.1-6.9 QE MET 76 - HG3 LYS 80 far 0 75 0 - 4.4-5.5 HB2 LYS 84 - HG3 LYS 80 far 0 84 0 - 4.6-12.0 QE MET 76 - HG3 LYS 84 far 0 95 0 - 8.4-14.0 QE MET 76 - HG2 LYS 84 far 0 95 0 - 8.4-14.3 HB3 LYS 21 - HG3 LYS 26 far 0 28 0 - 8.7-11.0 HB3 GLU 49 - HG3 LYS 84 far 0 99 0 - 8.8-14.6 HB3 LYS 21 - HG2 LYS 26 far 0 28 0 - 9.0-12.2 HB3 GLU 49 - HG2 LYS 84 far 0 99 0 - 9.4-14.5 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 8 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 2.2-3.0 2.9=100 HB3 LYS 84 - HG3 LYS 80 far 0 84 0 - 5.5-12.8 HG LEU 29 - HG3 LYS 26 far 0 21 0 - 7.2-10.2 HB2 MET 59 - HG3 LYS 80 far 0 46 0 - 7.6-9.5 HG LEU 29 - HG2 LYS 26 far 0 21 0 - 8.2-10.4 HB2 HIS 4 - HG3 LYS 84 far 0 100 0 - 9.4-31.5 HB2 LEU 29 - HG3 LYS 26 far 0 23 0 - 9.5-12.3 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 2.3-3.0 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 2.4-3.0 2.9=100 HD2 LYS 84 - HG3 LYS 80 far 8 84 10 - 2.5-14.4 HD3 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.3-14.7 QB ALA 77 - HG3 LYS 80 far 0 83 0 - 5.2-6.3 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.6-10.7 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 2.3-3.0 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 2.4-3.0 2.9=100 HD2 LYS 84 - HG3 LYS 80 far 8 84 10 - 2.5-14.4 HD3 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.3-14.7 QB ALA 77 - HG3 LYS 80 far 0 82 0 - 5.2-6.3 QB ALA 77 - HG3 LYS 84 far 0 100 0 - 7.6-14.1 QB ALA 77 - HG2 LYS 84 far 0 100 0 - 8.0-13.8 HG12 ILE 22 - HG3 LYS 26 far 0 41 0 - 8.1-10.0 HG12 ILE 22 - HG2 LYS 26 far 0 41 0 - 8.6-10.7 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 + HG2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 * HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-4.2 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 2.3-4.1 3.6=100 HE2 LYS 26 + HG2 LYS 26 OK 40 40 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 40 40 100 100 2.6-4.2 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 2.1-3.8 3.8=100 HE2 LYS 84 - HG3 LYS 80 far 4 84 5 - 3.0-16.5 HE3 LYS 84 - HG3 LYS 80 far 4 83 5 - 4.3-16.2 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 2.3-4.1 3.6=100 HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-4.2 3.6=100 HE2 LYS 26 + HG2 LYS 26 OK 39 39 100 100 2.0-4.1 3.8=100 HE2 LYS 26 + HG3 LYS 26 OK 39 39 100 100 2.6-4.2 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 2.1-3.8 3.8=100 HE3 LYS 84 - HG3 LYS 80 far 4 84 5 - 4.3-16.2 HE2 LYS 84 - HG3 LYS 80 far 4 83 5 - 3.0-16.5 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=92, 7223/4.0=91...(8) H ASP 85 + HG2 LYS 84 OK 100 100 100 100 2.7-5.7 7225/2.9=92, 7223/4.0=91...(8) H ASP 85 - HG3 LYS 80 far 4 84 5 - 4.2-13.6 H GLU 56 - HG3 LYS 80 far 0 50 0 - 7.1-8.9 H GLU 56 - HG3 LYS 84 far 0 68 0 - 9.4-18.0 H GLU 56 - HG3 LYS 26 far 0 22 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 2899 from cnoeabs.peaks (8.20, 1.66, 28.90 ppm; 5.72 A increased from 5.09 A): 3 out of 7 assignments used, quality = 1.00: H LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-6.1 5.7=100 * H LYS 84 + HD2 LYS 84 OK 100 100 100 100 3.4-5.8 5.7=100 H LEU 20 + HG12 ILE 22 OK 84 90 100 93 5.6-6.1 3.6/7484=72...(4) H VAL 53 - HD3 LYS 84 far 0 63 0 - 7.8-16.0 H VAL 53 - HD2 LYS 84 far 0 63 0 - 7.8-15.6 H GLY 52 - HD2 LYS 84 far 0 100 0 - 8.1-16.4 H GLY 52 - HD3 LYS 84 far 0 100 0 - 8.1-17.1 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (4.35, 1.66, 28.90 ppm; 4.81 A increased from 4.05 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.1-5.2 5.4=70, 3.0/2902=42...(14) HA LYS 84 + HD3 LYS 84 OK 94 100 95 99 2.2-5.4 5.4=70, 3.0/2902=42...(14) HA ASP 18 + HG12 ILE 22 OK 93 96 100 98 4.2-5.0 6197/6214=51, ~7487=45...(11) HA MET 27 - HD3 LYS 26 far 3 62 5 - 4.8-8.1 HA MET 27 - HD2 LYS 26 far 0 62 0 - 5.5-8.0 HB2 SER 24 - HD3 LYS 26 far 0 100 0 - 6.2-10.2 HB2 SER 24 - HD2 LYS 26 far 0 100 0 - 7.4-10.0 HB2 SER 24 - HG12 ILE 22 far 0 99 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.77, 1.66, 28.90 ppm; 3.89 A increased from 3.28 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.1-4.1 3.7=100 HB2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-4.0 3.7=100 HB3 LYS 21 + HG12 ILE 22 OK 50 78 85 75 4.1-4.9 4.6/6214=42, ~7461=16...(8) HG3 ARG 25 - HG12 ILE 22 poor 18 71 25 - 4.1-7.5 HG2 ARG 25 - HD3 LYS 26 poor 16 65 25 - 2.9-9.0 HG3 ARG 25 - HD3 LYS 26 far 11 73 15 - 2.7-8.8 HG2 ARG 25 - HD2 LYS 26 far 10 65 15 - 2.1-8.9 HG3 ARG 25 - HD2 LYS 26 far 7 73 10 - 2.7-8.8 HG2 ARG 25 - HG12 ILE 22 far 0 63 0 - 4.6-7.4 QE MET 76 - HD2 LYS 84 far 0 95 0 - 7.6-14.3 QE MET 76 - HD3 LYS 84 far 0 94 0 - 8.2-15.2 HB3 GLU 49 - HD2 LYS 84 far 0 99 0 - 8.2-15.7 HB3 GLU 49 - HD3 LYS 84 far 0 99 0 - 8.4-15.5 HB3 LYS 21 - HD2 LYS 26 far 0 80 0 - 8.6-12.5 HB3 LYS 21 - HD3 LYS 26 far 0 80 0 - 8.7-12.5 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 6 assignments used, quality = 1.00: HB3 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.0-3.8 3.7=94, 3.0/2851=18...(12) * HB3 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.0-3.7 3.7=94, 3.0/2850=18...(12) HG LEU 29 - HD3 LYS 26 far 0 65 0 - 8.0-11.3 HB2 HIS 4 - HD2 LYS 84 far 0 100 0 - 8.7-32.0 HB2 HIS 4 - HD3 LYS 84 far 0 100 0 - 9.0-30.3 HG LEU 29 - HD2 LYS 26 far 0 65 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 3.01 A increased from 2.84 A): 8 out of 13 assignments used, quality = 1.00: HG3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 68 68 100 100 2.3-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 68 68 100 100 2.5-3.0 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.5-3.0 3.0=100 HG3 LYS 80 - HD2 LYS 84 far 8 85 10 - 2.5-14.4 HG3 LYS 80 - HD3 LYS 84 far 4 85 5 - 3.3-14.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.6-10.7 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 3.01 A increased from 2.84 A): 8 out of 13 assignments used, quality = 1.00: * HG3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 68 68 100 100 2.3-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 68 68 100 100 2.5-3.0 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.5-3.0 3.0=100 HG3 LYS 80 - HD2 LYS 84 far 8 85 10 - 2.5-14.4 HG3 LYS 80 - HD3 LYS 84 far 4 85 5 - 3.3-14.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.6-10.7 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 9.2-9.8 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 2.3-3.0 3.0=100 HE3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.2-3.0 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 2.2-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 98 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 96 0 - 8.9-11.7 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 2.2-3.0 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 2.3-3.0 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 2.2-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 94 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (8.20, 1.66, 28.90 ppm; 5.72 A increased from 5.09 A): 3 out of 7 assignments used, quality = 1.00: * H LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-6.1 5.7=100 H LYS 84 + HD2 LYS 84 OK 100 100 100 100 3.4-5.8 5.7=100 H LEU 20 + HG12 ILE 22 OK 84 90 100 93 5.6-6.1 3.6/7484=72...(4) H VAL 53 - HD3 LYS 84 far 0 63 0 - 7.8-16.0 H VAL 53 - HD2 LYS 84 far 0 63 0 - 7.8-15.6 H GLY 52 - HD2 LYS 84 far 0 100 0 - 8.1-16.4 H GLY 52 - HD3 LYS 84 far 0 100 0 - 8.1-17.1 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (4.35, 1.66, 28.90 ppm; 4.81 A increased from 4.05 A): 3 out of 8 assignments used, quality = 1.00: HA LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.1-5.2 5.4=70, 3.0/2913=42...(14) * HA LYS 84 + HD3 LYS 84 OK 94 100 95 99 2.2-5.4 5.4=70, 3.0/2913=42...(14) HA ASP 18 + HG12 ILE 22 OK 93 96 100 98 4.2-5.0 6197/6214=51, ~7487=45...(11) HA MET 27 - HD3 LYS 26 far 3 62 5 - 4.8-8.1 HA MET 27 - HD2 LYS 26 far 0 62 0 - 5.5-8.0 HB2 SER 24 - HD3 LYS 26 far 0 100 0 - 6.2-10.2 HB2 SER 24 - HD2 LYS 26 far 0 100 0 - 7.4-10.0 HB2 SER 24 - HG12 ILE 22 far 0 99 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (1.77, 1.66, 28.90 ppm; 3.89 A increased from 3.28 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-4.0 3.7=100 HB2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.1-4.1 3.7=100 HB3 LYS 21 + HG12 ILE 22 OK 50 78 85 75 4.1-4.9 4.6/6214=42, ~7461=16...(8) HG3 ARG 25 - HG12 ILE 22 poor 18 71 25 - 4.1-7.5 HG2 ARG 25 - HD3 LYS 26 poor 16 65 25 - 2.9-9.0 HG3 ARG 25 - HD3 LYS 26 far 11 73 15 - 2.7-8.8 HG2 ARG 25 - HD2 LYS 26 far 10 64 15 - 2.1-8.9 HG3 ARG 25 - HD2 LYS 26 far 7 72 10 - 2.7-8.8 HG2 ARG 25 - HG12 ILE 22 far 0 63 0 - 4.6-7.4 QE MET 76 - HD2 LYS 84 far 0 94 0 - 7.6-14.3 QE MET 76 - HD3 LYS 84 far 0 95 0 - 8.2-15.2 HB3 GLU 49 - HD2 LYS 84 far 0 99 0 - 8.2-15.7 HB3 GLU 49 - HD3 LYS 84 far 0 99 0 - 8.4-15.5 HB3 LYS 21 - HD2 LYS 26 far 0 79 0 - 8.6-12.5 HB3 LYS 21 - HD3 LYS 26 far 0 80 0 - 8.7-12.5 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 6 assignments used, quality = 1.00: * HB3 LYS 84 + HD3 LYS 84 OK 98 100 100 98 2.0-3.8 3.7=94, 3.0/2851=18...(12) HB3 LYS 84 + HD2 LYS 84 OK 98 100 100 98 2.0-3.7 3.7=94, 3.0/2850=18...(12) HG LEU 29 - HD3 LYS 26 far 0 65 0 - 8.0-11.3 HB2 HIS 4 - HD2 LYS 84 far 0 100 0 - 8.7-32.0 HB2 HIS 4 - HD3 LYS 84 far 0 100 0 - 9.0-30.3 HG LEU 29 - HD2 LYS 26 far 0 64 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 3.01 A increased from 2.84 A): 8 out of 13 assignments used, quality = 1.00: * HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 67 67 100 100 2.3-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 67 67 100 100 2.5-3.0 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.5-3.0 3.0=100 HG3 LYS 80 - HD2 LYS 84 far 8 85 10 - 2.5-14.4 HG3 LYS 80 - HD3 LYS 84 far 4 85 5 - 3.3-14.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.6-10.7 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (1.43, 1.66, 28.90 ppm; 3.01 A increased from 2.84 A): 8 out of 13 assignments used, quality = 1.00: HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 26 + HD3 LYS 26 OK 67 67 100 100 2.3-3.0 3.0=100 HG3 LYS 26 + HD3 LYS 26 OK 67 67 100 100 2.5-3.0 3.0=100 HG3 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.2-3.0 3.0=100 HG2 LYS 26 + HD2 LYS 26 OK 67 67 100 100 2.5-3.0 3.0=100 HG3 LYS 80 - HD2 LYS 84 far 8 85 10 - 2.5-14.4 HG3 LYS 80 - HD3 LYS 84 far 4 85 5 - 3.3-14.7 HG3 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.1-10.0 HG2 LYS 26 - HG12 ILE 22 far 0 66 0 - 8.6-10.7 QB ALA 39 - HG12 ILE 22 far 0 97 0 - 9.2-9.8 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 2.3-3.0 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 2.2-3.0 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 2.2-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 99 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.9-11.7 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 2.2-3.0 3.0=100 HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-3.0 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 2.2-3.0 3.0=100 HE2 LYS 26 - HG12 ILE 22 far 0 97 0 - 8.2-12.4 HE3 LYS 26 - HG12 ILE 22 far 0 94 0 - 8.9-11.7 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 12 assignments used, quality = 1.00: * HB2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-5.3 4.8=100 HB2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-5.4 4.8=100 HG2 ARG 25 - HE3 LYS 26 poor 15 61 25 - 4.4-10.0 HG3 ARG 25 - HE2 LYS 26 poor 14 72 20 - 5.0-9.0 HG3 ARG 25 - HE3 LYS 26 poor 14 69 20 - 5.0-9.4 HG2 ARG 25 - HE2 LYS 26 far 6 64 10 - 3.8-9.3 HB3 GLU 49 - HE2 LYS 84 far 0 99 0 - 7.9-16.9 QE MET 76 - HE2 LYS 84 far 0 95 0 - 8.0-15.7 HB3 GLU 49 - HE3 LYS 84 far 0 99 0 - 8.1-17.7 QE MET 76 - HE3 LYS 84 far 0 94 0 - 8.9-15.2 HB3 LYS 21 - HE2 LYS 26 far 0 79 0 - 9.8-13.4 HB3 LYS 21 - HE3 LYS 26 far 0 76 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (1.43, 2.98, 41.80 ppm; 3.67 A increased from 3.45 A): 8 out of 10 assignments used, quality = 1.00: * HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-4.2 3.6=100 HG2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-4.1 3.6=100 HG2 LYS 26 + HE2 LYS 26 OK 65 67 100 97 2.0-4.1 3.8=88, 2.9/774=18...(20) HG3 LYS 26 + HE2 LYS 26 OK 65 67 100 97 2.6-4.2 3.8=88, 2.9/774=18...(20) HG2 LYS 26 + HE3 LYS 26 OK 62 64 100 97 2.1-4.2 3.8=88, 2.9/774=18...(22) HG3 LYS 26 + HE3 LYS 26 OK 62 64 100 97 2.1-3.8 3.8=88, 2.9/774=18...(22) HG3 LYS 80 - HE2 LYS 84 far 4 85 5 - 3.0-16.5 HG3 LYS 80 - HE3 LYS 84 far 0 84 0 - 4.3-16.2 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (1.43, 2.98, 41.80 ppm; 3.67 A increased from 3.45 A): 8 out of 10 assignments used, quality = 1.00: HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 * HG3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-4.2 3.6=100 HG2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-4.1 3.6=100 HG2 LYS 26 + HE2 LYS 26 OK 65 67 100 97 2.0-4.1 3.8=88, 2.9/774=18...(20) HG3 LYS 26 + HE2 LYS 26 OK 65 67 100 97 2.6-4.2 3.8=88, 2.9/774=18...(20) HG2 LYS 26 + HE3 LYS 26 OK 62 64 100 97 2.1-4.2 3.8=88, 2.9/774=18...(22) HG3 LYS 26 + HE3 LYS 26 OK 62 64 100 97 2.1-3.8 3.8=88, 2.9/774=18...(22) HG3 LYS 80 - HE2 LYS 84 far 4 85 5 - 3.0-16.5 HG3 LYS 80 - HE3 LYS 84 far 0 84 0 - 4.3-16.2 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 2.3-3.0 3.0=100 HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.2-3.0 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 2.2-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 22 70 40 79 2.2-5.4 5.0=22, 1.8/774=12...(23) HB2 LYS 26 + HE3 LYS 26 OK 21 67 40 79 2.0-4.7 5.0=22, 1.8/774=12...(23) QB ALA 77 - HE3 LYS 84 far 0 100 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 7.8-14.5 HB2 LYS 51 - HE3 LYS 26 far 0 59 0 - 8.1-15.2 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.4 HB2 LYS 51 - HE2 LYS 26 far 0 62 0 - 8.6-16.1 HB2 LYS 51 - HE3 LYS 84 far 0 62 0 - 8.8-19.7 HB2 LYS 51 - HE2 LYS 84 far 0 63 0 - 8.8-19.9 HG12 ILE 22 - HE3 LYS 26 far 0 98 0 - 8.9-11.7 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 2.3-3.0 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 2.2-3.0 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 2.2-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 21 67 40 79 2.2-5.4 5.0=22, 1.8/774=12...(23) HB2 LYS 26 + HE3 LYS 26 OK 20 64 40 79 2.0-4.7 5.0=22, 1.8/774=12...(23) QB ALA 77 - HE3 LYS 84 far 0 99 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 7.8-14.5 HB2 LYS 51 - HE3 LYS 26 far 0 61 0 - 8.1-15.2 HG12 ILE 22 - HE2 LYS 26 far 0 100 0 - 8.2-12.4 HB2 LYS 51 - HE2 LYS 26 far 0 64 0 - 8.6-16.1 HB2 LYS 51 - HE3 LYS 84 far 0 65 0 - 8.8-19.7 HB2 LYS 51 - HE2 LYS 84 far 0 65 0 - 8.8-19.9 HG12 ILE 22 - HE3 LYS 26 far 0 98 0 - 8.9-11.7 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 12 assignments used, quality = 1.00: * HB2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-5.4 4.8=100 HB2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-5.3 4.8=100 HG2 ARG 25 - HE3 LYS 26 poor 15 58 25 - 4.4-10.0 HG3 ARG 25 - HE2 LYS 26 poor 14 70 20 - 5.0-9.0 HG3 ARG 25 - HE3 LYS 26 poor 13 66 20 - 5.0-9.4 HG2 ARG 25 - HE2 LYS 26 far 6 62 10 - 3.8-9.3 HB3 GLU 49 - HE2 LYS 84 far 0 99 0 - 7.9-16.9 QE MET 76 - HE2 LYS 84 far 0 94 0 - 8.0-15.7 HB3 GLU 49 - HE3 LYS 84 far 0 99 0 - 8.1-17.7 QE MET 76 - HE3 LYS 84 far 0 95 0 - 8.9-15.2 HB3 LYS 21 - HE2 LYS 26 far 0 77 0 - 9.8-13.4 HB3 LYS 21 - HE3 LYS 26 far 0 73 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (1.43, 2.97, 41.80 ppm; 3.67 A increased from 3.45 A): 8 out of 10 assignments used, quality = 1.00: * HG2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 HG3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-4.1 3.6=100 HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-4.2 3.6=100 HG2 LYS 26 + HE2 LYS 26 OK 63 65 100 97 2.0-4.1 3.8=88, 2.9/774=18...(20) HG3 LYS 26 + HE2 LYS 26 OK 63 65 100 97 2.6-4.2 3.8=88, 2.9/774=18...(20) HG2 LYS 26 + HE3 LYS 26 OK 59 61 100 97 2.1-4.2 3.8=88, 2.9/774=18...(22) HG3 LYS 26 + HE3 LYS 26 OK 59 61 100 97 2.1-3.8 3.8=88, 2.9/774=18...(22) HG3 LYS 80 - HE2 LYS 84 far 4 84 5 - 3.0-16.5 HG3 LYS 80 - HE3 LYS 84 far 0 85 0 - 4.3-16.2 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (1.43, 2.97, 41.80 ppm; 3.67 A increased from 3.45 A): 8 out of 10 assignments used, quality = 1.00: HG2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.2 3.6=100 * HG3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-4.1 3.6=100 HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.1-4.2 3.6=100 HG3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-4.2 3.6=100 HG2 LYS 26 + HE2 LYS 26 OK 63 65 100 97 2.0-4.1 3.8=88, 2.9/774=18...(20) HG3 LYS 26 + HE2 LYS 26 OK 63 65 100 97 2.6-4.2 3.8=88, 2.9/774=18...(20) HG2 LYS 26 + HE3 LYS 26 OK 59 61 100 97 2.1-4.2 3.8=88, 2.9/774=18...(22) HG3 LYS 26 + HE3 LYS 26 OK 59 61 100 97 2.1-3.8 3.8=88, 2.9/774=18...(22) HG3 LYS 80 - HE2 LYS 84 far 4 84 5 - 3.0-16.5 HG3 LYS 80 - HE3 LYS 84 far 0 85 0 - 4.3-16.2 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 2.2-3.0 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 2.3-3.0 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 2.2-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 21 68 40 79 2.2-5.4 5.0=22, 1.8/774=12...(23) HB2 LYS 26 + HE3 LYS 26 OK 20 63 40 79 2.0-4.7 5.0=22, 1.8/774=12...(23) QB ALA 77 - HE3 LYS 84 far 0 100 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 100 0 - 7.8-14.5 HB2 LYS 51 - HE3 LYS 26 far 0 56 0 - 8.1-15.2 HG12 ILE 22 - HE2 LYS 26 far 0 98 0 - 8.2-12.4 HB2 LYS 51 - HE2 LYS 26 far 0 60 0 - 8.6-16.1 HB2 LYS 51 - HE3 LYS 84 far 0 63 0 - 8.8-19.7 HB2 LYS 51 - HE2 LYS 84 far 0 62 0 - 8.8-19.9 HG12 ILE 22 - HE3 LYS 26 far 0 95 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (1.66, 2.97, 41.80 ppm; 3.04 A): 9 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 2.2-3.0 3.0=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-3.0 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 2.2-3.0 3.0=100 HB2 LYS 26 + HE2 LYS 26 OK 21 65 40 79 2.2-5.4 5.0=22, 1.8/774=12...(23) HB2 LYS 26 - HE3 LYS 26 poor 19 61 40 79 2.0-4.7 5.0=22, 1.8/774=12...(23) QB ALA 77 - HE3 LYS 84 far 0 100 0 - 7.7-14.5 QB ALA 77 - HE2 LYS 84 far 0 99 0 - 7.8-14.5 HB2 LYS 51 - HE3 LYS 26 far 0 58 0 - 8.1-15.2 HG12 ILE 22 - HE2 LYS 26 far 0 99 0 - 8.2-12.4 HB2 LYS 51 - HE2 LYS 26 far 0 62 0 - 8.6-16.1 HB2 LYS 51 - HE3 LYS 84 far 0 65 0 - 8.8-19.7 HB2 LYS 51 - HE2 LYS 84 far 0 65 0 - 8.8-19.9 HG12 ILE 22 - HE3 LYS 26 far 0 95 0 - 8.9-11.7 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 2.3-3.0 3.0=100 HG3 MET 82 - HA ASP 85 far 0 100 0 - 8.3-13.9 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 2 assignments used, quality = 1.00: * H ASP 85 + HB2 ASP 85 OK 100 100 100 100 2.1-3.5 4.0=100 H GLU 56 - HB2 ASP 85 far 0 68 0 - 9.6-20.8 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 - 8.6-20.7 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 - 5.8-15.1 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 3.3-4.6 4.4=100 H GLU 49 - HB2 ASP 85 far 3 60 5 - 6.6-18.5 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 2 assignments used, quality = 1.00: * H ASP 85 + HB3 ASP 85 OK 100 100 100 100 2.4-4.0 4.0=100 H GLU 56 - HB3 ASP 85 far 0 68 0 - 8.9-20.4 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 2.3-3.0 3.0=100 HA SER 46 - HB3 ASP 85 far 0 100 0 - 8.7-21.0 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 1.9-4.5 4.4=100 H GLU 49 - HB3 ASP 85 far 3 60 5 - 5.8-18.6 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 - 7.2-19.5 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 - 8.6-18.7 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 - 8.6-18.7 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 2.2-4.0 4.0=100 H SER 86 + HB3 SER 86 OK 100 100 100 100 2.3-4.0 4.0=100 H GLU 49 - HB3 SER 86 far 0 60 0 - 8.3-20.7 H GLU 49 - HB2 SER 86 far 0 60 0 - 8.8-21.3 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 4 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 - 4.2-21.8 HA LEU 41 - HB3 SER 86 far 0 76 0 - 4.8-22.0 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 2.3-4.0 4.0=100 H SER 86 + HB2 SER 86 OK 100 100 100 100 2.2-4.0 4.0=100 H GLU 49 - HB3 SER 86 far 0 60 0 - 8.3-20.7 H GLU 49 - HB2 SER 86 far 0 60 0 - 8.8-21.3 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 4 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 - HB2 SER 86 far 4 76 5 - 4.2-21.8 HA LEU 41 - HB3 SER 86 far 0 76 0 - 4.8-22.0 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 2.3-4.8 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: * HB2 HIS 23 + HD2 HIS 23 OK 100 100 100 100 2.7-2.7 4.0=100 HB3 HIS 23 + HD2 HIS 23 OK 100 100 100 100 3.5-3.6 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: HB2 HIS 23 + HD2 HIS 23 OK 100 100 100 100 2.7-2.7 4.0=100 * HB3 HIS 23 + HD2 HIS 23 OK 100 100 100 100 3.5-3.6 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 2.9-3.0 3.7=100 HA ASP 73 + QD TYR 60 OK 86 87 100 99 3.3-4.1 8736=87, 8346/8349=58...(8) HA LEU 62 - QD TYR 60 far 0 100 0 - 7.7-7.8 HB THR 30 - QD TYR 60 far 0 87 0 - 9.8-10.6 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 99 3.3-5.2 8488=80, 1.8/8489=79...(6) 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 - 5.8-6.2 HZ PHE 74 - QE TYR 60 far 0 78 0 - 7.9-8.3 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 3.4-4.7 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 2.7-2.9 3.9=100 HB3 HIS 68 + HD2 HIS 68 OK 100 100 100 100 3.8-3.9 3.9=100 HB3 ASP 73 - HD2 HIS 68 far 0 100 0 - 7.7-10.6 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: HB2 HIS 68 + HD2 HIS 68 OK 100 100 100 100 2.7-2.9 3.9=100 * HB3 HIS 68 + HD2 HIS 68 OK 100 100 100 100 3.8-3.9 3.9=100 HB3 ASP 73 - HD2 HIS 68 far 0 100 0 - 7.7-10.6 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): 2 out of 6 assignments used, quality = 1.00: * HA PHE 74 + QD PHE 74 OK 100 100 100 100 2.6-3.0 3.7=100 HA ILE 33 + QD PHE 74 OK 100 100 100 100 5.6-6.4 1002/7706=97...(9) HA THR 30 - QD PHE 74 far 0 100 0 - 7.6-8.5 HA ALA 61 - QD PHE 74 far 0 92 0 - 8.7-9.6 HA ALA 79 - QD PHE 74 far 0 100 0 - 9.2-10.1 HA2 GLY 32 - QD PHE 74 far 0 100 0 - 9.6-10.4 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 2.3-2.4 2.4=100 HE3 LYS 21 - QD PHE 74 far 0 100 0 - 8.3-11.1 HB3 ASN 28 - QD PHE 74 far 0 97 0 - 9.5-10.7 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 2.4-2.6 2.4=100 HB2 ASP 73 + QD PHE 74 OK 99 100 100 99 4.8-5.6 4.4/7027=80, ~8948=75...(6) 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 3 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 - 7.0-7.5 HE ARG 16 - QD PHE 74 far 0 96 0 - 8.7-10.7 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 - 6.6-7.3 QD TYR 60 - QE PHE 74 far 0 76 0 - 6.9-7.4 H ARG 25 - QE PHE 74 far 0 98 0 - 7.1-8.0 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 - 6.6-7.3 QD TYR 60 - QE PHE 74 far 0 78 0 - 6.9-7.4 H ARG 25 - QE PHE 74 far 0 99 0 - 7.1-8.0 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 H ILE 33 - HZ PHE 74 far 0 78 0 - 9.8-10.2 HE ARG 16 - HZ PHE 74 far 0 96 0 - 9.9-13.5 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 = 0.93: H GLY 47 + HD2 PRO 11 OK 93 100 100 93 4.9-5.6 6592/7247=80...(5) Violated in 1 structures by 0.00 A. Peak 7246 from cnoeabs.peaks (4.66, 4.03, 50.13 ppm; 4.69 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.82: HA SER 46 + HD3 PRO 11 OK 82 100 100 82 3.3-4.8 7247/1.8=82 Violated in 1 structures by 0.01 A. Peak 7247 from cnoeabs.peaks (4.66, 3.71, 50.13 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.85: HA SER 46 + HD2 PRO 11 OK 85 100 100 85 3.3-4.6 7246/1.8=74, 6592/7245=43 HA HIS 3 - HD2 PRO 11 far 0 87 0 - 9.8-20.4 Violated in 2 structures by 0.00 A. Peak 7249 from cnoeabs.peaks (8.71, 2.25, 31.60 ppm; 5.28 A): 2 out of 4 assignments used, quality = 0.91: H ARG 16 + HB2 PRO 11 OK 81 83 100 98 4.4-5.0 3.6/8703=88, 7290/1.8=77...(4) H MET 76 + HB VAL 78 OK 54 58 100 93 5.3-5.6 3.6/2489=73, 7089/4.0=70...(4) H MET 76 - HG2 GLN 71 far 9 90 10 - 5.8-7.3 H GLY 32 - HG2 GLN 71 far 0 83 0 - 8.4-9.8 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 0 assignments used, quality = 0.00: Peak 7252 from cnoeabs.peaks (1.98, 4.58, 51.74 ppm; 5.07 A increased from 4.77 A): 1 out of 5 assignments used, quality = 0.94: HB2 GLU 13 + HA ASN 12 OK 94 100 100 94 4.6-4.9 6045/79=87, 7254/3.0=22...(7) HB3 GLU 14 - HA ASN 12 far 0 71 0 - 6.0-8.2 HB2 GLU 14 - HA ASN 12 far 0 97 0 - 6.3-8.0 HG2 GLU 13 - HA ASN 12 far 0 95 0 - 6.5-6.9 HG12 ILE 19 - HA ASN 12 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 7253 from cnoeabs.peaks (1.98, 3.36, 37.54 ppm; 6.32 A): 4 out of 5 assignments used, quality = 1.00: HB2 GLU 13 + HB2 ASN 12 OK 100 100 100 100 4.4-6.1 6045/6040=99...(7) HG2 GLU 13 + HB2 ASN 12 OK 89 97 95 97 5.7-7.0 120/6040=87, ~7252=60...(5) HB2 GLU 14 + HB2 ASN 12 OK 63 96 100 66 3.7-5.9 4.0/8960=36, 4.7/8960=25...(5) HB3 GLU 14 + HB2 ASN 12 OK 49 65 100 74 3.6-5.9 4.0/8960=36, 7256/3.5=25...(5) HG12 ILE 19 - HB2 ASN 12 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 7254 from cnoeabs.peaks (1.97, 3.01, 37.54 ppm; 5.98 A increased from 5.63 A): 3 out of 6 assignments used, quality = 0.97: HB2 GLU 13 + HB3 ASN 12 OK 91 97 95 99 4.4-6.7 6047/95=94, 7252/3.0=75...(6) HB VAL 69 + HB2 ASN 28 OK 57 57 100 100 5.4-6.1 4.0/8628=83, ~7590=78...(7) HG2 GLU 13 + HB3 ASN 12 OK 28 100 30 95 5.9-8.0 120/95=82, ~7252=54...(4) HB2 GLU 14 - HB3 ASN 12 poor 12 76 45 35 4.8-7.3 7253/1.8=15, ~7253=10...(4) HG3 PRO 11 - HB3 ASN 12 far 0 83 0 - 6.7-7.5 HG12 ILE 19 - HB3 ASN 12 far 0 93 0 - 9.7-10.8 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 = 0.98: QB ALA 39 + HG3 GLU 13 OK 98 100 100 98 3.1-4.6 7261/1.8=75, 7938=60...(6) HB3 ARG 16 - HG3 GLU 13 far 0 97 0 - 6.8-8.4 QB ALA 45 - HG3 GLU 13 far 0 85 0 - 7.9-10.2 Violated in 3 structures by 0.01 A. Peak 7261 from cnoeabs.peaks (1.44, 1.97, 36.81 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 39 + HG2 GLU 13 OK 99 100 100 99 3.3-4.6 7260/1.8=82, 105/4.1=53...(9) HB3 ARG 16 - HG2 GLU 13 far 0 97 0 - 6.6-8.0 QB ALA 45 - HG2 GLU 13 far 0 85 0 - 8.7-10.4 HG LEU 35 - HG2 GLU 13 far 0 71 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7262 from cnoeabs.peaks (1.44, 1.98, 29.91 ppm; 5.82 A increased from 5.48 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 39 + HB2 GLU 13 OK 100 100 100 100 4.9-5.5 7260/3.0=90, 7261/3.0=89...(7) HB3 ARG 16 - HB2 GLU 13 far 0 93 0 - 7.3-7.8 QB ALA 45 - HB2 GLU 13 far 0 76 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 7263 from cnoeabs.peaks (1.45, 2.09, 29.91 ppm; 5.70 A increased from 4.80 A): 3 out of 9 assignments used, quality = 1.00: QB ALA 39 + HB3 GLU 13 OK 99 99 100 100 5.1-6.1 105/3.0=89, 7260/3.0=89...(4) QB ALA 45 + HB2 MET 82 OK 82 86 100 95 4.8-5.9 8914/2764=87...(5) QB ALA 79 + HB2 MET 82 OK 73 73 100 100 4.4-5.9 2.1/2616=94, ~2617=70...(7) HG2 LYS 84 - HB2 MET 82 lone 7 90 40 18 3.7-10.6 8935/7173=16 HG3 LYS 84 - HB2 MET 82 lone 6 90 40 18 2.0-9.9 8935/7173=16 HB3 ARG 16 - HB3 GLU 13 far 0 99 0 - 7.8-8.2 HG3 LYS 80 - HB2 MET 82 far 0 98 0 - 7.8-10.0 QB ALA 39 - HB2 MET 82 far 0 98 0 - 9.2-10.2 QB ALA 45 - HB3 GLU 13 far 0 89 0 - 9.3-10.8 Violated in 0 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 = 1.00: HA GLU 14 + HG3 GLU 13 OK 99 100 100 100 4.9-5.5 3.0/133=68, ~6059=48...(11) HA GLU 40 + HG3 GLU 13 OK 72 87 100 83 3.3-4.9 4.5/7260=59, 7265/1.8=27...(4) Violated in 0 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 = 0.99: HA GLU 14 + HG2 GLU 13 OK 92 92 100 100 3.3-4.3 7962/7324=71, ~133=67...(14) HA GLU 40 + HG2 GLU 13 OK 91 99 100 92 4.4-6.5 4.5/7261=74, 7264/1.8=37...(4) Violated in 0 structures by 0.00 A. Peak 7266 from cnoeabs.peaks (3.89, 1.98, 29.91 ppm; 5.72 A increased from 5.09 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 14 + HB2 GLU 13 OK 99 99 100 100 5.6-5.6 3.0/112=94, ~6059=78...(12) HA GLU 40 + HB2 GLU 13 OK 80 92 100 87 4.6-5.9 4.5/7262=56, 7264/3.0=34...(4) HA GLU 56 - HB3 ARG 63 far 0 99 0 - 8.9-9.4 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 2 assignments used, quality = 1.00: HA GLU 14 + HA GLU 13 OK 100 100 100 100 4.7-4.8 6085/6083=58, ~6059=55...(12) HA GLU 40 + HA GLU 13 OK 70 78 100 89 4.6-5.8 4.5/105=68, 7266/3.0=28...(5) Violated in 0 structures by 0.00 A. Peak 7269 from cnoeabs.peaks (4.27, 2.00, 28.76 ppm; 5.23 A increased from 4.93 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 15 + HB3 GLU 14 OK 99 100 100 100 4.0-5.6 2.1/7275=80, 3.0/6074=46...(14) HA ALA 15 + HB2 GLU 14 OK 90 91 100 100 4.1-5.6 ~7275=76, 3.0/6074=42...(16) HA ALA 15 + HG12 ILE 19 OK 71 72 100 99 4.8-5.4 6121/7357=66, ~7277=62...(9) 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 2.0-2.7 7251=100, 3.0/81=55...(8) Violated in 0 structures by 0.00 A. Peak 7271 from cnoeabs.peaks (3.94, 1.51, 18.34 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 16 + QB ALA 15 OK 99 99 100 100 3.7-3.8 4.9=100 HA LEU 17 - QB ALA 15 far 0 97 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 7272 from cnoeabs.peaks (2.82, 1.51, 18.34 ppm; 4.98 A increased from 4.69 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 18 + QB ALA 15 OK 100 100 100 100 4.7-4.8 318/2.1=98, ~312=72...(6) Violated in 0 structures by 0.00 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 4.8-4.9 1.8/7272=90, ~178=86...(6) Violated in 0 structures by 0.00 A. Peak 7274 from cnoeabs.peaks (2.25, 1.51, 18.34 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 11 + QB ALA 15 OK 99 99 100 100 2.8-3.6 8703=99, 1.8/8565=71...(5) HB3 MET 42 - QB ALA 15 far 0 83 0 - 8.5-10.8 HG3 GLU 49 - QB ALA 15 far 0 92 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 7275 from cnoeabs.peaks (1.99, 1.51, 18.34 ppm; 4.04 A): 1 out of 9 assignments used, quality = 0.54: HB3 GLU 14 + QB ALA 15 OK 54 83 70 94 3.9-5.5 4.7/6078=51, ~6073=20...(15) HB2 GLU 14 - QB ALA 15 poor 20 100 20 - 4.0-5.5 HG12 ILE 19 - QB ALA 15 far 0 100 0 - 4.7-5.2 HB2 GLU 13 - QB ALA 15 far 0 99 0 - 6.3-6.6 HG2 GLU 13 - QB ALA 15 far 0 87 0 - 6.4-6.9 HB ILE 19 - QB ALA 15 far 0 100 0 - 6.6-6.9 HB2 LEU 20 - QB ALA 15 far 0 97 0 - 8.4-8.8 HB2 LYS 21 - QB ALA 15 far 0 100 0 - 8.9-9.4 HB3 HIS 4 - QB ALA 15 far 0 97 0 - 8.9-21.5 Violated in 14 structures by 0.51 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 2.1-3.2 8565=99, 1.8/8703=78...(7) QE MET 42 - QB ALA 15 far 0 81 0 - 8.0-8.5 HB2 HIS 4 - QB ALA 15 far 0 89 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 7277 from cnoeabs.peaks (0.89, 1.51, 18.34 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.81: QD1 ILE 19 + QB ALA 15 OK 81 100 100 81 3.8-4.1 7394/4.9=55...(7) 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 - 9.2-9.7 Violated in 20 structures by 4.80 A. Peak 7280 from cnoeabs.peaks (2.00, 4.26, 54.45 ppm; 4.98 A increased from 4.68 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLU 14 + HA ALA 15 OK 89 100 90 99 4.0-5.6 7275/2.1=77, 6074/3.0=43...(14) HG12 ILE 19 + HA ALA 15 OK 83 85 100 98 4.8-5.4 7357/6121=64, ~7277=57...(9) HB2 GLU 14 + HA ALA 15 OK 82 97 85 99 4.1-5.6 ~7275=70, 6073/3.0=41...(16) HB ILE 19 - HA ALA 15 far 0 83 0 - 7.1-7.4 HB2 GLU 13 - HA ALA 15 far 0 78 0 - 8.3-8.5 HB2 LYS 21 - HA ALA 15 far 0 83 0 - 8.4-9.1 HB2 LEU 20 - HA ALA 15 far 0 100 0 - 8.7-8.9 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 = 0.59: H LEU 17 + QB ALA 15 OK 59 63 100 94 4.3-4.4 4.6/6088=61...(8) H GLY 44 - QB ALA 15 far 0 73 0 - 8.1-9.6 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 = 0.97: QE MET 42 + HD2 ARG 16 OK 93 93 100 99 3.5-4.9 8157/8155=76...(10) HG3 PRO 11 + HD2 ARG 16 OK 57 71 95 84 4.0-5.9 ~8566=50, 7291/3.5=25...(7) QE MET 82 - HD2 ARG 16 far 0 100 0 - 7.1-8.1 HB2 PRO 43 - HD2 ARG 16 far 0 95 0 - 8.0-9.4 HB VAL 81 - HD2 ARG 16 far 0 97 0 - 9.1-10.5 HB3 ARG 36 - HD2 ARG 16 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 7291 from cnoeabs.peaks (1.92, 2.22, 30.46 ppm; 4.50 A): 3 out of 10 assignments used, quality = 0.90: QE MET 42 + HB VAL 50 OK 56 57 100 100 3.7-4.2 8157/2.1=94, 8163/2.1=71...(9) HB3 PRO 11 + HB2 ARG 16 OK 52 60 100 87 2.3-2.9 7290/6090=46...(9) HG3 PRO 11 + HB2 ARG 16 OK 52 63 100 83 2.1-4.1 ~8566=36, 1.8/58=24...(8) QE MET 42 - HB2 ARG 16 far 0 97 0 - 5.8-6.5 HG3 PRO 11 - HB VAL 50 far 0 32 0 - 7.3-8.2 HB3 PRO 11 - HB VAL 50 far 0 30 0 - 7.3-8.7 QE MET 82 - HB VAL 50 far 0 62 0 - 8.1-9.3 HB VAL 81 - HB VAL 50 far 0 54 0 - 8.5-8.9 QE MET 82 - HB2 ARG 16 far 0 100 0 - 8.7-9.5 HB2 PRO 43 - HB2 ARG 16 far 0 97 0 - 9.2-11.2 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 2.5-3.0 7729/2.1=89, 7727/1.8=78...(17) 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 4 assignments used, quality = 0.00: HB3 LYS 37 - HB3 GLU 75 far 3 63 5 - 5.2-8.4 QB ALA 77 - HB3 GLU 75 far 0 61 0 - 6.0-6.5 HB2 LYS 37 - HB3 GLU 75 far 0 61 0 - 6.8-9.7 QB ALA 77 - HG2 ARG 16 far 0 99 0 - 9.9-11.5 Violated in 19 structures by 0.45 A. Peak 7297 from cnoeabs.peaks (1.09, 3.67, 44.65 ppm; 5.04 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.78: QG2 VAL 50 + HD3 ARG 16 OK 78 78 100 99 2.9-4.9 7303/1.8=93, 8153/5.2=35...(11) QG1 VAL 53 - HD3 ARG 16 far 5 100 5 - 5.6-7.9 HG13 ILE 19 - HD3 ARG 16 far 0 90 0 - 7.9-9.6 HB2 LEU 35 - HD3 ARG 16 far 0 63 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 7299 from cnoeabs.peaks (1.02, 1.45, 30.46 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.79: QG1 VAL 50 + HB3 ARG 16 OK 68 68 100 99 4.3-5.0 ~7303=49, ~8155=48...(12) QG2 ILE 19 + HB3 ARG 16 OK 36 81 45 99 5.6-5.9 ~334=56, ~2490=47...(14) Violated in 0 structures by 0.00 A. Peak 7300 from cnoeabs.peaks (0.73, 1.45, 30.46 ppm; 5.66 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 20 + HB3 ARG 16 OK 89 93 100 95 3.9-4.5 7441/8990=47...(9) QD1 LEU 17 - HB3 ARG 16 far 0 100 0 - 6.3-6.9 QD1 ILE 22 - HB3 ARG 16 far 0 73 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 7302 from cnoeabs.peaks (1.72, 3.67, 44.65 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.96: HB2 MET 42 + HD3 ARG 16 OK 96 96 100 100 3.5-5.7 8036/1.8=93, ~8040=74...(13) HB3 LEU 41 - HD3 ARG 16 far 0 89 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 7303 from cnoeabs.peaks (1.09, 2.96, 44.65 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.77: QG2 VAL 50 + HD2 ARG 16 OK 77 78 100 99 3.4-4.3 8155=73, 7297/1.8=61...(11) QG1 VAL 53 - HD2 ARG 16 far 0 100 0 - 5.8-7.4 HG13 ILE 19 - HD2 ARG 16 far 0 90 0 - 8.3-9.3 HB2 LEU 35 - HD2 ARG 16 far 0 63 0 - 9.0-10.8 Violated in 0 structures by 0.00 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 - 8.4-10.5 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 - 8.7-10.9 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 2.3-4.7 4.8=100 QE PHE 74 - HB3 ARG 16 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7316 from cnoeabs.peaks (8.20, 3.93, 60.30 ppm; 5.45 A increased from 5.12 A): 2 out of 3 assignments used, quality = 1.00: H LEU 20 + HA ARG 16 OK 99 99 100 100 5.0-5.4 6151/193=81, 374/7394=74...(10) HE22 GLN 71 + HA GLU 72 OK 37 49 80 94 5.5-6.9 ~2387=44, ~6992=44...(7) H THR 30 - HA GLU 72 far 0 59 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 7318 from cnoeabs.peaks (2.00, 1.17, 40.84 ppm; 5.21 A): 1 out of 7 assignments used, quality = 0.98: HB2 LEU 20 + HB2 LEU 17 OK 98 98 100 100 4.7-4.9 260/3.0=88, ~7446=50...(17) HB3 GLU 14 - HB2 LEU 17 far 5 100 5 - 5.7-6.8 HB2 GLU 14 - HB2 LEU 17 far 5 93 5 - 5.8-6.8 HB2 GLU 13 - HB2 LEU 17 far 0 68 0 - 6.1-6.5 HG12 ILE 19 - HB2 LEU 17 far 0 76 0 - 6.5-7.6 HB ILE 19 - HB2 LEU 17 far 0 73 0 - 7.0-7.1 HB2 LYS 21 - HB2 LEU 17 far 0 73 0 - 7.1-8.3 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 = 1.00: HB2 LEU 35 + QD1 LEU 17 OK 100 100 100 100 1.9-2.3 7779=94, 3.0/7778=45...(16) QG2 VAL 50 - QD1 LEU 17 far 0 100 0 - 5.4-6.0 QG1 VAL 53 - QD1 LEU 17 far 0 60 0 - 5.7-6.2 QD2 LEU 29 - QD1 LEU 17 far 0 71 0 - 5.9-6.5 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 1.9-2.1 1.8/7320=61, 3.0/7778=37...(19) HG3 LYS 21 + QD1 LEU 17 OK 84 99 90 94 2.2-4.1 1.8/7462=32, 3.6/7473=30...(16) HD2 LYS 37 - QD1 LEU 17 far 0 100 0 - 7.1-9.5 HD3 LYS 37 - QD1 LEU 17 far 0 71 0 - 7.2-8.4 HB3 LEU 29 - QD1 LEU 17 far 0 99 0 - 7.7-8.4 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 3.9-4.2 3.0/7816=77, 7325/2.1=74...(18) HG3 ARG 25 - QD1 LEU 17 far 0 63 0 - 7.7-11.1 HG2 ARG 25 - QD1 LEU 17 far 0 71 0 - 7.7-11.0 HG LEU 29 - QD1 LEU 17 far 0 81 0 - 7.9-8.7 HB2 LEU 29 - QD1 LEU 17 far 0 76 0 - 8.3-8.9 Violated in 1 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 = 0.96: HB2 LEU 20 + QD1 LEU 17 OK 82 83 100 99 2.1-2.6 386/289=42, 393=35...(22) HB2 LYS 21 + QD1 LEU 17 OK 78 100 80 98 4.1-5.6 2.9/7462=48, 443/7349=37...(14) HG2 GLU 13 - QD1 LEU 17 far 0 99 0 - 4.8-5.6 HB ILE 19 - QD1 LEU 17 far 0 100 0 - 5.6-5.9 HG12 ILE 19 - QD1 LEU 17 far 0 99 0 - 5.9-6.8 HB3 GLU 14 - QD1 LEU 17 far 0 57 0 - 6.2-7.5 HB2 GLU 14 - QD1 LEU 17 far 0 92 0 - 6.2-7.3 HB2 GLU 13 - QD1 LEU 17 far 0 100 0 - 7.2-7.7 HG3 PRO 11 - QD1 LEU 17 far 0 63 0 - 8.7-9.7 HG2 GLU 75 - QD1 LEU 17 far 0 96 0 - 8.8-11.8 HB2 GLU 75 - QD1 LEU 17 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 7324 from cnoeabs.peaks (1.96, 0.85, 25.87 ppm; 4.52 A): 1 out of 7 assignments used, quality = 0.52: HG2 GLU 13 + QD2 LEU 17 OK 52 97 100 54 3.4-4.1 7261/7942=37...(5) HB2 LYS 21 - QD2 LEU 17 far 0 73 0 - 5.6-6.6 HB2 GLU 13 - QD2 LEU 17 far 0 78 0 - 5.9-6.3 HG12 ILE 19 - QD2 LEU 17 far 0 71 0 - 7.1-7.9 HB ILE 19 - QD2 LEU 17 far 0 73 0 - 7.6-7.7 HG3 PRO 11 - QD2 LEU 17 far 0 98 0 - 8.9-10.0 HG2 GLU 75 - QD2 LEU 17 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 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 2.5-3.3 7817=82, 7322/2.1=70...(18) HG2 ARG 25 - QD2 LEU 17 far 0 60 0 - 9.3-12.6 HB2 LEU 29 - QD2 LEU 17 far 0 85 0 - 9.9-10.5 HG LEU 29 - QD2 LEU 17 far 0 89 0 - 9.9-10.6 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 = 0.99: HG3 LYS 21 + QD2 LEU 17 OK 92 100 95 98 4.4-4.9 3.6/7472=52, ~7462=45...(13) HB3 LEU 35 + QD2 LEU 17 OK 92 92 100 100 3.6-4.1 1.8/7327=71, ~7320=59...(18) HG LEU 20 - QD2 LEU 17 far 0 73 0 - 6.9-7.3 HG12 ILE 38 - QD2 LEU 17 far 0 78 0 - 7.2-7.7 HD2 LYS 37 - QD2 LEU 17 far 0 98 0 - 7.8-9.9 HD3 LYS 37 - QD2 LEU 17 far 0 93 0 - 8.0-9.0 HB3 LEU 29 - QD2 LEU 17 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 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 3.0-3.4 7779/2.1=73, ~7778=43...(16) QG2 VAL 50 - QD2 LEU 17 far 0 65 0 - 7.0-7.6 QD2 LEU 29 - QD2 LEU 17 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 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 2.1-2.4 7784/2.1=69, 3.1/7320=69...(30) QD1 ILE 38 - QD1 LEU 17 far 0 98 0 - 5.9-6.4 Violated in 0 structures by 0.00 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 3.4-3.6 2.1/7328=84, 3.1/7320=80...(20) Violated in 0 structures by 0.00 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 2.2-4.0 7475=100, 7473/2.1=79...(11) 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 2 assignments used, quality = 0.92: HE3 LYS 21 + QD1 LEU 17 OK 92 92 100 100 2.0-4.0 7473=91, 7475/2.1=69...(17) HB2 PHE 74 - QD1 LEU 17 far 0 92 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 7332 from cnoeabs.peaks (2.29, 0.85, 25.87 ppm; 5.50 A increased from 5.18 A): 2 out of 4 assignments used, quality = 0.93: HG3 GLU 14 + QD2 LEU 17 OK 73 87 100 84 4.4-5.9 4.0/7962=78, ~7335=15...(4) HG2 GLU 14 + QD2 LEU 17 OK 73 87 100 84 3.8-6.0 4.0/7962=78, ~7335=15 HG2 MET 42 - QD2 LEU 17 far 0 100 0 - 8.3-11.1 HB3 MET 42 - QD2 LEU 17 far 0 89 0 - 8.8-10.6 Violated in 0 structures by 0.00 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 2.1-4.3 7472=99, 7475/2.1=82...(11) HB2 PHE 74 - QD2 LEU 17 far 0 99 0 - 9.5-10.0 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 4.9-5.2 7328/289=84, 7784/3.9=78...(10) QD1 ILE 38 + HA LYS 37 OK 68 68 100 100 5.0-5.2 8987/3.0=80, 6499/3.6=77...(13) QD1 ILE 38 - HA LEU 17 far 0 89 0 - 8.0-8.5 QD1 LEU 35 - HA LYS 37 far 0 82 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 7335 from cnoeabs.peaks (2.00, 2.17, 40.84 ppm; 5.11 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 20 + HB3 LEU 17 OK 100 100 100 100 5.3-5.6 260/3.0=90, 7318/1.8=78...(18) HB3 GLU 14 + HB3 LEU 17 OK 99 100 100 100 4.3-5.4 3.0/143=94, ~142=62...(8) HB2 GLU 14 + HB3 LEU 17 OK 97 97 100 100 4.3-5.2 3.0/143=94, ~142=62...(9) HG12 ILE 19 - HB3 LEU 17 far 0 85 0 - 5.9-6.8 HB2 GLU 13 - HB3 LEU 17 far 0 78 0 - 6.2-6.7 HB2 LYS 21 - HB3 LEU 17 far 0 83 0 - 6.6-7.4 HB ILE 19 - HB3 LEU 17 far 0 83 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 7336 from cnoeabs.peaks (3.75, 3.95, 57.76 ppm; 5.17 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 36 + HA LEU 17 OK 99 99 100 100 4.9-5.4 7816/289=91...(7) HA ARG 36 + HA LYS 37 OK 80 80 100 99 4.7-4.7 6519/6520=58, ~6461=54...(9) HA LEU 35 - HA LEU 17 far 0 100 0 - 6.0-6.6 HA LEU 35 - HA LYS 37 far 0 84 0 - 6.2-6.4 HA ILE 19 - HA LEU 17 far 0 90 0 - 6.3-6.5 HA GLU 75 - HA LYS 37 far 0 48 0 - 7.3-8.2 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 3.0-3.6 7816/3.1=99, 7814=98...(16) HA LEU 35 + HB2 LEU 17 OK 92 97 95 100 6.0-6.7 7778/3.1=93, ~7320=65...(13) HA ILE 19 - HB2 LEU 17 far 0 100 0 - 8.2-8.4 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 4 assignments used, quality = 1.00: HA LEU 35 + QD1 LEU 17 OK 99 100 100 99 3.6-3.9 7778=61, 3.0/7320=51...(15) HA ARG 36 + QD1 LEU 17 OK 99 99 100 100 2.7-3.3 7816=98, 7815/2.1=53...(22) HA ILE 19 - QD1 LEU 17 far 0 90 0 - 6.3-6.7 HA GLU 75 - QD1 LEU 17 far 0 65 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 7339 from cnoeabs.peaks (3.74, 0.85, 25.87 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 36 + QD2 LEU 17 OK 100 100 100 100 2.0-2.7 7815=100, 7816/2.1=90...(21) HA LEU 35 - QD2 LEU 17 far 0 97 0 - 5.0-5.5 HA ILE 19 - QD2 LEU 17 far 0 100 0 - 7.9-8.2 HA GLU 75 - QD2 LEU 17 far 0 90 0 - 9.9-10.7 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 2.3-4.6 1.8/7473=95, 7470=94...(17) HB2 CYS 54 - QD1 LEU 17 far 0 97 0 - 6.5-8.8 HE3 LYS 37 - QD1 LEU 17 far 0 100 0 - 8.7-9.7 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 2.4-5.0 1.8/7472=100...(12) HE3 LYS 37 - QD2 LEU 17 far 0 100 0 - 9.1-10.3 HB2 CYS 54 - QD2 LEU 17 far 0 99 0 - 9.1-11.4 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 3.1-3.6 7363=99, 7343/2.1=72...(21) HB2 SER 24 - HG LEU 17 far 0 97 0 - 9.5-10.2 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 3.7-4.5 7363/2.1=93...(30) HB2 SER 24 - QD1 LEU 17 far 0 100 0 - 7.0-7.5 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 4.8-5.4 6461/7813=94...(14) HD2 HIS 23 - QD1 LEU 17 far 0 65 0 - 7.3-8.0 H ARG 25 - QD1 LEU 17 far 0 63 0 - 7.8-9.0 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 4.8-5.5 3.6/7815=97...(10) Violated in 0 structures by 0.00 A. Peak 7346 from cnoeabs.peaks (8.24, 0.85, 25.87 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.92: H ARG 36 + QD2 LEU 17 OK 92 92 100 100 3.0-3.7 7812=91, 7813/2.1=91...(18) H LEU 20 - QD2 LEU 17 far 0 63 0 - 6.0-6.1 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 3.0-3.4 7813=100, 3.0/7816=75...(20) 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 4.2-4.4 3.0/7778=93...(9) H ASN 12 - QD1 LEU 17 far 0 100 0 - 9.5-10.0 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 3.1-4.0 6183=63, 7350/289=60...(19) H GLY 32 - QD1 LEU 17 far 0 99 0 - 9.5-10.9 Violated in 0 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 = 0.99: H LYS 21 + HA LEU 17 OK 99 99 100 100 4.5-4.8 6178/6155=75...(13) Violated in 0 structures by 0.00 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 4.3-4.5 6151/3.6=81...(8) 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 4.0-4.0 3.0/6143=99, 4.0/7356=83...(6) HA ARG 36 - HB2 ASP 18 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 7355 from cnoeabs.peaks (1.98, 2.82, 40.31 ppm; 4.87 A increased from 4.58 A): 2 out of 9 assignments used, quality = 1.00: HG12 ILE 19 + HB3 ASP 18 OK 99 99 100 100 4.6-4.7 7356/1.8=89, 351/323=72...(7) HB2 LYS 21 + HB3 ASP 18 OK 84 100 85 99 5.3-5.9 310/3.0=86, ~311=50...(9) HB3 GLU 14 - HB3 ASP 18 poor 11 57 20 - 4.7-6.6 HB2 GLU 14 - HB3 ASP 18 poor 11 92 55 22 4.7-6.3 7269/178=11, 8775=6, 8150/8170=5 HB ILE 19 - HB3 ASP 18 far 0 100 0 - 6.3-6.5 HB2 LEU 20 - HB3 ASP 18 far 0 83 0 - 6.8-7.1 HG2 GLU 13 - HB3 ASP 18 far 0 99 0 - 7.9-8.6 HG3 PRO 11 - HB3 ASP 18 far 0 63 0 - 8.9-10.2 HB2 GLU 13 - HB3 ASP 18 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 7356 from cnoeabs.peaks (1.98, 2.65, 40.31 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.97: HG12 ILE 19 + HB2 ASP 18 OK 97 100 100 97 3.0-3.5 351/6143=64, 7357/313=54...(7) HB ILE 19 - HB2 ASP 18 far 0 100 0 - 5.1-5.4 HB2 LYS 21 - HB2 ASP 18 far 0 100 0 - 5.3-5.8 HB2 GLU 14 - HB2 ASP 18 far 0 96 0 - 6.3-7.8 HB3 GLU 14 - HB2 ASP 18 far 0 65 0 - 6.4-7.9 HB2 LEU 20 - HB2 ASP 18 far 0 89 0 - 6.6-7.0 HG2 GLU 13 - HB2 ASP 18 far 0 97 0 - 9.1-9.8 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 = 0.98: HD3 LYS 21 + HB2 ASP 18 OK 94 100 95 99 4.9-6.3 7452/3.0=47, ~7450=47...(9) HD2 LYS 21 + HB2 ASP 18 OK 64 100 65 99 5.0-7.1 7452/3.0=47, ~7450=47...(9) HG LEU 20 - HB2 ASP 18 far 0 99 0 - 7.6-8.3 Violated in 3 structures by 0.02 A. Peak 7360 from cnoeabs.peaks (1.50, 2.65, 40.31 ppm; 5.11 A increased from 4.81 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 15 + HB2 ASP 18 OK 100 100 100 100 4.8-4.9 2.1/312=96, 7272/1.8=83...(6) HG LEU 17 + HB2 ASP 18 OK 73 95 80 96 5.3-5.9 6128/313=54, 7342/3.0=52...(7) Violated in 0 structures by 0.00 A. Peak 7361 from cnoeabs.peaks (0.75, 2.65, 40.31 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 22 + HB2 ASP 18 OK 99 99 100 100 3.2-4.0 7487=99, 7488/1.8=58...(10) QD1 LEU 17 - HB2 ASP 18 far 0 90 0 - 5.8-6.3 QD2 LEU 20 - HB2 ASP 18 far 0 96 0 - 8.1-8.4 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: HD3 LYS 21 + HA ASP 18 OK 97 99 100 98 1.9-3.6 3.6/310=46, 7452=36...(19) HD2 LYS 21 + HA ASP 18 OK 82 99 85 98 2.2-4.5 3.6/310=46, 7452=36...(19) HG3 LYS 21 + HA ASP 18 OK 26 65 40 97 2.0-4.6 2.9/310=55, 2.9/311=37...(17) HG LEU 20 - HA ASP 18 far 0 100 0 - 6.8-7.4 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 3.1-3.6 6128/3.0=56, 7342=52...(21) QB ALA 15 - HA ASP 18 far 0 81 0 - 6.6-6.7 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 3 assignments used, quality = 1.00: QD1 LEU 17 + HA ASP 18 OK 100 100 100 100 3.7-4.5 2.1/7363=91, 7343=72...(29) QD1 LEU 20 + HA ASP 18 OK 87 93 100 94 5.2-5.5 4.7/6175=71, 4.7/7352=57...(6) QD1 ILE 22 + HA ASP 18 OK 73 73 100 99 3.9-4.8 7398/4.6=62, 7487/3.0=60...(11) Violated in 0 structures by 0.00 A. Peak 7365 from cnoeabs.peaks (1.50, 2.82, 40.31 ppm; 4.94 A increased from 4.65 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 15 + HB3 ASP 18 OK 100 100 100 100 4.7-4.8 2.1/178=98, 7272=97...(6) HG LEU 17 + HB3 ASP 18 OK 90 95 100 96 4.3-5.0 6128/6133=54...(7) Violated in 0 structures by 0.00 A. Peak 7366 from cnoeabs.peaks (0.76, 2.82, 40.31 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 22 + HB3 ASP 18 OK 100 100 100 100 4.2-5.1 7487/1.8=92, 7488=69...(9) QD1 LEU 17 + HB3 ASP 18 OK 69 73 95 98 5.3-5.9 8173/8170=66, ~7363=52...(8) QD2 LEU 20 - HB3 ASP 18 far 0 100 0 - 8.4-8.6 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 3.9-4.7 1.8/7356=100...(7) HG3 ARG 16 - HB2 ASP 18 far 0 92 0 - 7.3-8.0 Violated in 0 structures by 0.00 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 4.0-4.6 6178/3.6=92, 6176/3.0=84...(8) Violated in 0 structures by 0.00 A. Peak 7373 from cnoeabs.peaks (7.91, 0.89, 13.57 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: H LYS 51 + QD1 ILE 19 OK 99 99 100 100 5.1-5.3 8190=90, 6640/8095=57...(9) H ILE 22 - QD1 ILE 19 far 0 98 0 - 6.4-6.7 H ILE 22 - QD1 ILE 33 far 0 49 0 - 9.5-10.1 Violated in 3 structures by 0.01 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 4.5-4.9 7375/349=69...(7) H LEU 17 + QD1 ILE 19 OK 98 100 100 98 4.3-4.7 3.6/7394=78...(9) H ASP 18 + QD1 ILE 19 OK 79 81 100 98 4.3-5.0 7357/2.1=70...(8) H LYS 26 - QD1 ILE 33 far 0 50 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 7375 from cnoeabs.peaks (8.05, 1.00, 18.62 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.99: H VAL 50 + QG2 ILE 19 OK 99 100 100 99 4.3-4.9 6630/7387=76...(8) H ASP 18 - QG2 ILE 19 far 0 81 0 - 6.0-6.1 H LEU 17 - QG2 ILE 19 far 0 100 0 - 6.6-6.8 H LYS 26 - QG2 ILE 19 far 0 99 0 - 8.5-9.0 Violated in 3 structures by 0.00 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 3.4-3.8 6646/7387=62...(11) H ILE 22 + QG2 ILE 19 OK 77 83 100 93 4.3-4.8 6198/327=53, 4.0/9058=47...(6) 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 3.5-4.5 8928=97, 7171/3.6=87...(6) 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 4 assignments used, quality = 0.97: HD2 HIS 23 + HA ILE 19 OK 97 100 100 97 3.8-4.4 7379/327=82...(7) H ARG 25 - HA ILE 19 far 0 100 0 - 7.4-8.0 HZ PHE 74 - HA ILE 19 far 0 99 0 - 9.4-10.0 QD PHE 74 - HA VAL 81 far 0 85 0 - 9.8-10.7 Violated in 0 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 = 0.87: HD2 HIS 23 + QG2 ILE 19 OK 87 100 100 87 1.9-2.0 7378/327=36, 7506=23...(13) H ARG 25 - QG2 ILE 19 far 0 100 0 - 6.9-7.5 HZ PHE 74 - QG2 ILE 19 far 0 97 0 - 7.5-8.5 QD PHE 74 - QG2 ILE 19 far 0 97 0 - 8.2-8.7 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 = 0.61: HA LEU 29 + QD1 ILE 33 OK 49 50 100 100 2.8-3.2 3.0/7635=76, 3.0/7633=70...(10) HB THR 70 + QD1 ILE 33 OK 23 29 100 81 4.6-5.1 4.4/8677=59, ~7748=25...(5) HA SER 24 - QD1 ILE 33 far 0 52 0 - 6.6-7.1 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 3.7-4.1 3.7/7402=59, ~342=46...(17) HA ARG 16 + QG2 ILE 19 OK 76 78 100 97 4.5-5.0 334/2.1=49, 193/4.0=44...(12) HB2 SER 46 - QG2 ILE 19 far 0 100 0 - 7.7-8.7 HA GLU 14 - QG2 ILE 19 far 0 89 0 - 9.1-9.4 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 3.2-4.5 8095/349=88, 1.8/8091=69...(12) HB3 SER 24 - QG2 ILE 19 far 0 81 0 - 6.8-7.6 Violated in 0 structures by 0.00 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 3.7-4.1 3.0/7403=72...(8) 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 91 95 100 96 4.7-4.9 4.0/7379=80, 4.0/6229=34...(8) HB2 HIS 23 + QG2 ILE 19 OK 91 95 100 96 3.6-4.1 4.0/7379=80, 4.0/6229=34...(8) 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 2.1-2.7 7388/2.1=49, 1636=46...(17) HB2 ARG 16 - QG2 ILE 19 far 0 93 0 - 6.7-7.0 HG2 GLU 49 - QG2 ILE 19 far 0 97 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 7388 from cnoeabs.peaks (2.21, 1.98, 37.97 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 50 + HB ILE 19 OK 98 99 100 100 3.2-3.6 7387/2.1=91, 2.1/338=49...(14) HB2 ARG 16 - HB ILE 19 far 0 97 0 - 6.1-6.4 HG2 GLU 49 - HB ILE 19 far 0 92 0 - 8.1-10.6 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 4 assignments used, quality = 1.00: HA2 GLY 47 + QD1 ILE 19 OK 100 100 100 100 2.7-3.8 8092=97, 1.8/8095=72...(13) HD3 ARG 16 - QD1 ILE 19 far 0 78 0 - 4.6-6.1 HA ILE 38 - QD1 ILE 33 far 0 28 0 - 6.9-7.5 HA2 GLY 44 - QD1 ILE 19 far 0 96 0 - 8.6-9.5 Violated in 1 structures by 0.00 A. Peak 7391 from cnoeabs.peaks (2.22, 0.89, 13.57 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 50 + QD1 ILE 19 OK 99 100 100 99 3.2-3.4 7387/349=52, 2.1/370=43...(16) HB2 ARG 16 + QD1 ILE 19 OK 94 99 100 95 3.7-4.2 3.0/7394=56, 9016=32...(15) HG2 GLN 71 - QD1 ILE 33 far 0 43 0 - 5.0-6.4 HG2 GLU 72 - QD1 ILE 33 far 0 50 0 - 6.7-9.0 HG2 GLU 49 - QD1 ILE 19 far 0 85 0 - 7.0-8.4 HB VAL 78 - QD1 ILE 33 far 0 47 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 7392 from cnoeabs.peaks (2.21, 1.10, 28.73 ppm; 4.45 A): 2 out of 11 assignments used, quality = 0.92: HB VAL 50 + HG13 ILE 19 OK 85 96 90 99 4.6-5.4 7387/3.1=72, 7388/3.0=58...(10) HB2 ARG 16 + HG3 ARG 16 OK 46 46 100 100 2.2-3.0 3.0=100 HG2 GLN 71 - HG12 ILE 33 poor 18 70 25 - 4.0-5.6 HB VAL 50 - HG3 ARG 16 far 0 48 0 - 5.3-8.6 HG2 GLU 40 - HG3 ARG 16 far 0 52 0 - 6.2-9.0 HB2 ARG 16 - HG13 ILE 19 far 0 93 0 - 6.7-7.1 HB2 GLU 40 - HG3 ARG 16 far 0 52 0 - 7.3-9.2 HG2 GLU 72 - HG12 ILE 33 far 0 97 0 - 7.7-10.0 HB VAL 78 - HG3 ARG 16 far 0 39 0 - 9.8-11.8 HG2 GLU 49 - HG3 ARG 16 far 0 49 0 - 9.9-12.3 HG2 GLU 49 - HG13 ILE 19 far 0 97 0 - 9.9-12.1 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 3.8-4.5 8719/2.1=87, 2490/1.8=86...(11) HA ARG 16 + HG3 ARG 16 OK 53 53 100 100 3.1-4.1 4.0=100 HA LEU 17 + HG3 ARG 16 OK 36 37 100 99 3.6-5.0 ~6107=62, 3.0/6108=61...(12) HA LEU 17 - HG13 ILE 19 far 0 81 0 - 6.6-7.2 HA GLU 72 - HG12 ILE 33 far 0 89 0 - 6.8-7.2 HA LYS 37 - HG3 ARG 16 far 0 50 0 - 8.4-9.8 HA CYS 54 - HG12 ILE 33 far 0 60 0 - 8.7-9.3 HB2 SER 46 - HG13 ILE 19 far 0 76 0 - 8.8-11.0 HA LYS 37 - HG12 ILE 33 far 0 94 0 - 9.1-9.9 HA GLU 49 - HG3 ARG 16 far 0 30 0 - 9.2-12.4 HA CYS 54 - HG3 ARG 16 far 0 28 0 - 9.6-13.1 HB2 SER 46 - HG3 ARG 16 far 0 34 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 7394 from cnoeabs.peaks (3.94, 0.89, 13.57 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.98: HA ARG 16 + QD1 ILE 19 OK 98 99 100 100 1.8-2.0 8719=90, 2490/2.1=69...(14) HA LEU 17 - QD1 ILE 19 far 0 97 0 - 4.6-5.2 HA CYS 54 - QD1 ILE 33 far 0 42 0 - 6.2-6.6 HA GLU 72 - QD1 ILE 33 far 0 52 0 - 6.7-6.9 HA GLU 49 - QD1 ILE 19 far 0 92 0 - 7.4-7.9 HA CYS 54 - QD1 ILE 19 far 0 90 0 - 8.9-9.3 HA LEU 17 - QD1 ILE 33 far 0 48 0 - 8.9-9.6 HA LYS 37 - QD1 ILE 33 far 0 52 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7395 from cnoeabs.peaks (0.75, 1.98, 37.97 ppm; 5.09 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + HB ILE 19 OK 99 99 100 100 4.8-5.3 7486/3.0=90, 7498/3.0=79...(17) QD2 LEU 20 + HB ILE 19 OK 95 96 100 100 5.0-5.4 ~7402=62, 2.1/7401=62...(12) QD1 LEU 17 - HB ILE 19 far 9 90 10 - 5.6-5.9 HG2 LYS 51 - HB ILE 19 far 0 96 0 - 7.0-9.0 HG3 LYS 51 - HB ILE 19 far 0 97 0 - 7.3-9.1 QG2 ILE 38 - HB ILE 19 far 0 95 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 7396 from cnoeabs.peaks (0.76, 1.00, 18.62 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 22 + QG2 ILE 19 OK 99 100 100 100 3.5-3.8 7486/327=62, 7498/3.1=48...(16) HG2 LYS 51 + QG2 ILE 19 OK 25 100 30 83 4.4-6.1 3.0/7403=51, 4.0/7385=36...(9) HG3 LYS 51 - QG2 ILE 19 far 5 100 5 - 4.3-6.0 QD2 LEU 20 - QG2 ILE 19 far 0 100 0 - 4.9-5.5 QD1 LEU 17 - QG2 ILE 19 far 0 73 0 - 6.2-6.4 QG2 ILE 38 - QG2 ILE 19 far 0 100 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 7397 from cnoeabs.peaks (0.75, 1.98, 28.73 ppm; 5.45 A): 3 out of 17 assignments used, quality = 1.00: QD1 ILE 22 + HG12 ILE 19 OK 97 97 100 100 3.8-4.8 7498/1.8=95, 7398/4.0=82...(13) QG2 ILE 38 + HB2 GLU 75 OK 81 81 100 100 3.5-5.3 ~8783=50, ~8779=50...(18) QD1 LEU 20 + HG12 ILE 19 OK 62 63 100 100 4.4-5.3 7440/2.1=62, 4.7/358=58...(13) QD1 LEU 17 - HG12 ILE 19 far 5 96 5 - 5.9-6.8 QD1 LEU 17 - HB3 GLU 14 far 0 66 0 - 6.2-7.5 QD1 LEU 17 - HB2 GLU 14 far 0 92 0 - 6.2-7.3 QD2 LEU 20 - HG12 ILE 19 far 0 90 0 - 6.8-7.4 QD2 LEU 20 - HB2 GLU 75 far 0 83 0 - 7.0-8.7 QD1 LEU 20 - HB2 GLU 14 far 0 59 0 - 7.9-8.5 QD1 LEU 20 - HB3 GLU 14 far 0 39 0 - 7.9-8.6 QD1 LEU 20 - HB2 GLU 75 far 0 56 0 - 8.3-10.0 QD1 ILE 22 - HB3 GLU 14 far 0 68 0 - 8.4-10.3 QD1 ILE 22 - HB2 GLU 14 far 0 94 0 - 8.5-10.0 HG3 LYS 51 - HG12 ILE 19 far 0 92 0 - 8.7-10.7 HG2 LYS 51 - HG12 ILE 19 far 0 90 0 - 8.8-10.9 QD1 LEU 17 - HB2 GLU 75 far 0 89 0 - 8.9-11.0 QG2 ILE 38 - HG12 ILE 19 far 0 89 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 7398 from cnoeabs.peaks (0.75, 3.74, 65.41 ppm; 3.69 A): 1 out of 9 assignments used, quality = 0.98: QD1 ILE 22 + HA ILE 19 OK 98 98 100 100 2.1-2.6 7486=98, 3.2/333=52...(18) QD1 LEU 20 - HA ILE 19 far 0 60 0 - 5.3-5.6 QD1 LEU 17 - HA ILE 19 far 0 95 0 - 6.3-6.7 QD2 LEU 20 - HA ILE 19 far 0 92 0 - 6.6-6.9 HG2 LYS 51 - HA ILE 19 far 0 92 0 - 7.3-9.7 HG3 LYS 51 - HA ILE 19 far 0 93 0 - 7.5-9.7 QG2 ILE 38 - HA VAL 81 far 0 74 0 - 8.8-8.9 QD2 LEU 20 - HA VAL 81 far 0 76 0 - 9.2-9.5 QG2 ILE 38 - HA ILE 19 far 0 90 0 - 9.7-10.1 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 4.1-4.3 7483=100, 2.1/333=91...(16) QB ALA 57 - HA VAL 81 far 0 44 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 7400 from cnoeabs.peaks (1.40, 3.74, 65.41 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.84: HG2 LYS 80 + HA VAL 81 OK 84 85 100 99 3.1-3.8 7142/3.0=57...(15) HG2 LYS 84 - HA VAL 81 poor 20 49 40 - 3.3-11.3 HG3 LYS 84 - HA VAL 81 poor 12 49 25 - 2.0-11.3 QB ALA 48 - HA VAL 81 far 0 58 0 - 7.8-8.4 HG3 LYS 26 - HA ILE 19 far 0 100 0 - 9.6-11.5 HG2 LYS 26 - HA ILE 19 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 7401 from cnoeabs.peaks (1.62, 1.98, 37.97 ppm; 5.81 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 20 + HB ILE 19 OK 100 100 100 100 3.6-4.1 7402/2.1=96, 6168/342=90...(14) HG3 LYS 21 - HB ILE 19 far 7 73 10 - 5.8-7.8 HD2 LYS 21 - HB ILE 19 far 0 97 0 - 6.5-7.8 HD3 LYS 21 - HB ILE 19 far 0 97 0 - 6.6-7.5 HB2 LYS 51 - HB ILE 19 far 0 85 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 7402 from cnoeabs.peaks (1.62, 1.00, 18.62 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 20 + QG2 ILE 19 OK 99 100 100 99 4.0-4.5 6168/4.1=64, 7401/2.1=44...(14) HB2 LYS 51 - QG2 ILE 19 far 0 96 0 - 5.2-5.5 HD3 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.7-7.3 HD2 LYS 21 - QG2 ILE 19 far 0 100 0 - 6.8-7.9 Violated in 1 structures by 0.00 A. Peak 7403 from cnoeabs.peaks (1.32, 1.00, 18.62 ppm; 4.28 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.87: HB3 LYS 51 + QG2 ILE 19 OK 87 99 100 88 4.1-4.2 3.0/7385=54, 8187=38...(5) HD3 LYS 51 - QG2 ILE 19 far 13 89 15 - 4.1-6.7 HD2 LYS 51 - QG2 ILE 19 far 0 90 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 7404 from cnoeabs.peaks (1.78, 0.89, 13.57 ppm; 4.53 A increased from 4.03 A): 1 out of 12 assignments used, quality = 0.40: HG2 PRO 11 + QD1 ILE 19 OK 40 100 100 40 3.5-4.4 8089/7390=17...(5) HB3 GLU 49 - QD1 ILE 19 far 0 100 0 - 5.9-7.1 HB3 ARG 31 - QD1 ILE 33 far 0 52 0 - 7.4-8.3 HB2 ARG 31 - QD1 ILE 33 far 0 52 0 - 7.6-8.2 HB2 ARG 66 - QD1 ILE 33 far 0 52 0 - 8.3-9.7 HB3 LYS 21 - QD1 ILE 33 far 0 48 0 - 8.4-8.9 HB3 LYS 21 - QD1 ILE 19 far 0 97 0 - 8.6-8.9 HG2 ARG 25 - QD1 ILE 33 far 0 42 0 - 9.0-11.3 QE MET 76 - QD1 ILE 33 far 0 52 0 - 9.1-9.7 HG3 ARG 25 - QD1 ILE 33 far 0 45 0 - 9.5-11.5 HG2 ARG 25 - QD1 ILE 19 far 0 90 0 - 9.7-12.4 HG3 ARG 25 - QD1 ILE 19 far 0 95 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 7405 from cnoeabs.peaks (1.60, 0.89, 13.57 ppm; 4.02 A): 1 out of 11 assignments used, quality = 0.52: HB3 LEU 29 + QD1 ILE 33 OK 52 52 100 100 2.2-2.8 7635=92, 1.8/7633=60...(18) HG12 ILE 38 - QD1 ILE 33 poor 12 34 100 36 3.7-4.3 ~7898=19, 7913/7793=14 HG LEU 20 - QD1 ILE 19 far 0 73 0 - 4.7-5.2 HB3 LEU 35 - QD1 ILE 33 far 0 43 0 - 5.5-6.0 HG3 LYS 21 - QD1 ILE 19 far 0 100 0 - 6.2-8.2 HD2 LYS 37 - QD1 ILE 33 far 0 49 0 - 6.8-9.0 HG3 LYS 21 - QD1 ILE 33 far 0 51 0 - 7.0-9.4 HD3 LYS 37 - QD1 ILE 33 far 0 44 0 - 7.0-9.1 HG3 ARG 31 - QD1 ILE 33 far 0 33 0 - 7.6-9.1 HG LEU 20 - QD1 ILE 33 far 0 32 0 - 7.9-8.5 HB3 LEU 35 - QD1 ILE 19 far 0 92 0 - 8.2-8.5 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 6 assignments used, quality = 0.38: HG LEU 35 + QD1 ILE 33 OK 38 38 100 100 3.8-4.3 2.1/7793=76, 7737/3.3=68...(11) QB ALA 61 - QD1 ILE 33 far 0 50 0 - 5.6-6.0 HB3 LEU 20 - QD1 ILE 33 far 0 25 0 - 6.1-6.5 QB ALA 48 - QD1 ILE 19 far 0 83 0 - 6.4-6.8 HB3 LEU 20 - QD1 ILE 19 far 0 60 0 - 6.6-6.9 HG3 LYS 26 - QD1 ILE 33 far 0 51 0 - 9.6-12.3 Violated in 1 structures by 0.00 A. Peak 7407 from cnoeabs.peaks (1.28, 0.89, 13.57 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.52: QG2 THR 30 + QD1 ILE 33 OK 52 52 100 100 2.3-2.6 7654=78, 7665/2.1=66...(19) QG2 THR 70 - QD1 ILE 33 poor 13 38 35 - 4.2-4.8 HD3 LYS 51 - QD1 ILE 19 far 0 81 0 - 6.3-9.3 QG2 VAL 78 - QD1 ILE 33 far 0 52 0 - 6.5-7.1 QG2 VAL 78 - QD1 ILE 19 far 0 100 0 - 7.4-8.0 HD2 LYS 51 - QD1 ILE 19 far 0 78 0 - 7.6-9.1 HG2 LYS 37 - QD1 ILE 33 far 0 52 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 7409 from cnoeabs.peaks (1.28, 1.11, 28.83 ppm; 4.35 A): 1 out of 7 assignments used, quality = 1.00: QG2 THR 30 + HG12 ILE 33 OK 100 100 100 100 3.2-3.4 7747/2.1=87, 7665/1.8=84...(17) QG2 THR 70 - HG12 ILE 33 far 0 76 0 - 5.5-6.6 QG2 VAL 78 - HG3 ARG 16 far 0 79 0 - 6.4-8.4 HD3 LYS 51 - HG13 ILE 19 far 0 83 0 - 6.6-10.4 QG2 VAL 78 - HG12 ILE 33 far 0 100 0 - 7.6-8.1 HD2 LYS 51 - HG13 ILE 19 far 0 81 0 - 8.0-10.4 HG2 LYS 37 - HG12 ILE 33 far 0 99 0 - 8.2-9.7 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 3.3-3.7 2.9/7443=72, 7411/2.1=57...(14) H HIS 23 - QD1 LEU 20 far 0 99 0 - 6.1-6.4 H ALA 15 - QD1 LEU 20 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 7411 from cnoeabs.peaks (8.13, 0.76, 24.99 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: H ALA 39 + QD2 LEU 20 OK 100 100 100 100 3.5-4.1 7410/2.1=86...(15) H HIS 23 - QD2 LEU 20 far 0 97 0 - 5.8-6.2 H HIS 23 - HG2 LYS 51 far 0 62 0 - 6.2-8.5 H HIS 23 - HG3 LYS 51 far 0 62 0 - 6.6-9.0 H ALA 15 - QD2 LEU 20 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 7412 from cnoeabs.peaks (7.80, 0.76, 24.99 ppm; 5.30 A): 2 out of 10 assignments used, quality = 0.81: HE1 HIS 23 + HG2 LYS 51 OK 57 67 100 86 2.5-5.5 8180/3.0=35, 8181/3.7=34...(8) HE1 HIS 23 + HG3 LYS 51 OK 56 67 100 84 2.7-5.0 8180/3.0=35, 8181/3.7=34...(7) H ILE 19 - QD2 LEU 20 far 0 73 0 - 6.2-6.4 H GLU 49 - HG3 LYS 51 far 0 33 0 - 7.4-8.2 H GLU 49 - HG2 LYS 51 far 0 33 0 - 7.4-8.1 H GLU 49 - QD2 LEU 20 far 0 60 0 - 8.0-8.4 HE1 HIS 23 - QD2 LEU 20 far 0 100 0 - 8.5-9.3 H ASP 73 - QD2 LEU 20 far 0 60 0 - 8.7-9.2 H ILE 19 - HG2 LYS 51 far 0 42 0 - 9.3-11.4 H ILE 19 - HG3 LYS 51 far 0 42 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 7414 from cnoeabs.peaks (7.24, 0.76, 24.99 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.93: QE PHE 74 + QD2 LEU 20 OK 93 100 100 93 1.9-2.2 7804/7438=37...(11) HE ARG 16 - QD2 LEU 20 far 0 96 0 - 4.6-7.1 QE PHE 74 - HG3 LYS 51 far 0 67 0 - 8.4-10.5 QE PHE 74 - HG2 LYS 51 far 0 67 0 - 8.5-9.9 H ILE 33 - QD2 LEU 20 far 0 78 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 7415 from cnoeabs.peaks (7.17, 0.76, 24.99 ppm; 4.11 A): 3 out of 12 assignments used, quality = 0.97: QD PHE 74 + QD2 LEU 20 OK 80 81 100 99 2.5-3.2 2.2/7414=72...(15) HZ PHE 74 + QD2 LEU 20 OK 76 83 100 92 2.7-4.0 2.2/7414=72...(10) HD2 HIS 23 + HG2 LYS 51 OK 35 61 95 61 3.7-5.8 8179/4.0=38, 4.2/7412=17...(5) HD2 HIS 23 - HG3 LYS 51 poor 19 61 55 55 4.1-6.3 8179/4.0=38, 4.2/7412=16...(6) HD2 HIS 23 - QD2 LEU 20 far 0 97 0 - 5.0-5.9 H LYS 37 - QD2 LEU 20 far 0 81 0 - 6.4-7.0 H ARG 25 - QD2 LEU 20 far 0 96 0 - 7.4-8.0 QD TYR 60 - QD2 LEU 20 far 0 100 0 - 8.6-8.9 H ARG 25 - HG2 LYS 51 far 0 60 0 - 8.7-10.9 HZ PHE 74 - HG3 LYS 51 far 0 48 0 - 9.0-11.6 H ARG 25 - HG3 LYS 51 far 0 60 0 - 9.1-11.7 HZ PHE 74 - HG2 LYS 51 far 0 49 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7416 from cnoeabs.peaks (7.17, 0.72, 26.09 ppm; 5.32 A increased from 5.01 A): 2 out of 5 assignments used, quality = 0.95: HD2 HIS 23 + QD1 LEU 20 OK 82 93 100 88 5.3-5.8 8145/7441=65...(5) QD PHE 74 + QD1 LEU 20 OK 72 73 100 99 4.7-5.3 ~7414=72, 2.2/7418=42...(10) HZ PHE 74 - QD1 LEU 20 poor 15 76 20 - 5.4-6.5 H LYS 37 - QD1 LEU 20 far 0 87 0 - 6.4-6.7 H ARG 25 - QD1 LEU 20 far 0 92 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 7417 from cnoeabs.peaks (6.77, 0.72, 26.09 ppm; 5.79 A increased from 5.45 A): 1 out of 1 assignment used, quality = 0.99: H ILE 38 + QD1 LEU 20 OK 99 99 100 100 5.3-5.6 6500/7410=92...(5) Violated in 0 structures by 0.00 A. Peak 7418 from cnoeabs.peaks (7.24, 0.72, 26.09 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 74 + QD1 LEU 20 OK 99 100 100 100 4.5-4.9 7414/2.1=95...(9) HE ARG 16 + QD1 LEU 20 OK 92 99 100 93 2.3-5.1 7922/7443=72...(5) 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 8 assignments used, quality = 0.94: H LYS 37 + HG12 ILE 38 OK 78 79 100 99 5.2-5.7 6478/4.6=78...(7) HD2 HIS 23 + HG LEU 20 OK 72 78 100 92 4.3-5.0 7379/7402=50...(5) H ARG 25 - HG3 LYS 21 far 0 21 0 - 6.7-7.9 HD2 HIS 23 - HG3 LYS 21 far 0 22 0 - 7.5-9.3 H ARG 25 - HG LEU 20 far 0 76 0 - 8.4-9.2 H LYS 37 - HG3 LYS 21 far 0 32 0 - 8.7-10.8 QD TYR 60 - HG12 ILE 38 far 0 80 0 - 9.2-9.8 H LYS 37 - HG LEU 20 far 0 97 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 7420 from cnoeabs.peaks (3.70, 0.72, 26.09 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 39 + QD1 LEU 20 OK 100 100 100 100 2.6-3.0 2.1/7443=84, 2.9/7410=59...(15) HD3 ARG 16 + QD1 LEU 20 OK 27 60 70 64 3.2-5.1 3.5/7300=28, 2.9/7418=19...(7) HA GLU 75 - QD1 LEU 20 far 0 68 0 - 7.1-8.1 HD2 PRO 11 - QD1 LEU 20 far 0 92 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 7421 from cnoeabs.peaks (2.10, 0.72, 26.09 ppm; 4.05 A increased from 3.81 A): 1 out of 10 assignments used, quality = 0.93: HB ILE 38 + QD1 LEU 20 OK 93 97 100 95 3.8-4.0 7425/2.1=62...(9) HG3 GLU 13 - QD1 LEU 20 far 0 71 0 - 6.1-7.2 HB2 LEU 41 - QD1 LEU 20 far 0 92 0 - 6.2-6.7 QE MET 27 - QD1 LEU 20 far 0 100 0 - 7.1-7.6 HB3 GLU 13 - QD1 LEU 20 far 0 97 0 - 7.7-8.1 HB3 GLU 75 - QD1 LEU 20 far 0 90 0 - 8.6-10.5 HB3 MET 82 - QD1 LEU 20 far 0 68 0 - 9.1-10.2 HB3 PRO 43 - QD1 LEU 20 far 0 81 0 - 9.4-11.4 HB2 MET 82 - QD1 LEU 20 far 0 99 0 - 9.4-10.9 HB2 MET 27 - QD1 LEU 20 far 0 57 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 7422 from cnoeabs.peaks (2.21, 0.72, 26.09 ppm; 4.96 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 50 + QD1 LEU 20 OK 97 97 100 100 4.5-5.1 2.1/7441=99, ~7444=76...(20) HB2 ARG 16 + QD1 LEU 20 OK 89 96 100 93 4.7-5.5 1.8/7300=59...(7) HG2 GLU 49 - QD1 LEU 20 far 0 95 0 - 6.3-9.5 HB VAL 78 - QD1 LEU 20 far 0 89 0 - 6.9-7.4 HB2 GLU 40 - QD1 LEU 20 far 0 99 0 - 7.0-8.1 HG2 GLU 40 - QD1 LEU 20 far 0 99 0 - 7.4-7.7 HG2 GLN 71 - QD1 LEU 20 far 0 81 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 7423 from cnoeabs.peaks (1.92, 0.72, 26.09 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.91: QE MET 42 + QD1 LEU 20 OK 91 95 100 96 3.1-3.8 7424/2.1=68...(12) HG3 PRO 11 - QD1 LEU 20 far 0 68 0 - 6.5-7.3 HB3 ARG 36 - QD1 LEU 20 far 0 100 0 - 7.3-7.6 HB VAL 81 - QD1 LEU 20 far 0 97 0 - 7.8-8.3 QE MET 82 - QD1 LEU 20 far 0 100 0 - 7.9-8.4 HB2 GLU 56 - QD1 LEU 20 far 0 100 0 - 8.5-9.0 HB ILE 33 - QD1 LEU 20 far 0 83 0 - 9.4-9.7 HB VAL 69 - QD1 LEU 20 far 0 83 0 - 9.7-10.3 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 15 assignments used, quality = 0.99: QE MET 42 + QD2 LEU 20 OK 99 100 100 100 3.0-3.4 7423/2.1=71, 8022=58...(16) HB2 GLU 56 - QD2 LEU 20 far 0 99 0 - 6.4-6.8 HB VAL 81 - QD2 LEU 20 far 0 85 0 - 6.9-7.2 HB VAL 69 - QD2 LEU 20 far 0 63 0 - 7.2-7.9 QE MET 42 - HG2 LYS 51 far 0 66 0 - 7.6-8.1 QE MET 42 - HG3 LYS 51 far 0 66 0 - 7.6-8.3 HB3 ARG 36 - QD2 LEU 20 far 0 97 0 - 7.7-8.4 HB ILE 33 - QD2 LEU 20 far 0 96 0 - 7.8-8.4 QE MET 82 - QD2 LEU 20 far 0 98 0 - 8.3-8.6 HB2 GLU 56 - HG2 LYS 51 far 0 64 0 - 8.6-10.9 HB3 PRO 11 - QD2 LEU 20 far 0 76 0 - 8.7-9.7 HB2 GLU 56 - HG3 LYS 51 far 0 64 0 - 8.9-10.8 HB2 ARG 25 - QD2 LEU 20 far 0 99 0 - 9.6-10.9 HB VAL 81 - HG2 LYS 51 far 0 50 0 - 9.8-11.6 QE MET 59 - HG3 LYS 51 far 0 45 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 7425 from cnoeabs.peaks (2.10, 0.76, 24.99 ppm; 4.43 A): 1 out of 12 assignments used, quality = 0.99: HB ILE 38 + QD2 LEU 20 OK 99 100 100 99 2.7-3.3 7421/2.1=81...(12) QE MET 27 - QD2 LEU 20 far 0 99 0 - 5.1-5.6 HB2 LEU 41 - QD2 LEU 20 far 0 97 0 - 6.0-6.4 HB3 GLU 75 - QD2 LEU 20 far 0 97 0 - 7.1-9.0 QE MET 27 - HG3 LYS 51 far 0 65 0 - 7.5-9.5 HB2 MET 27 - QD2 LEU 20 far 0 71 0 - 7.6-8.1 QE MET 27 - HG2 LYS 51 far 0 65 0 - 7.6-9.0 HG3 GLU 13 - QD2 LEU 20 far 0 57 0 - 7.8-9.0 HB3 MET 82 - QD2 LEU 20 far 0 81 0 - 8.9-10.1 HB2 MET 82 - QD2 LEU 20 far 0 96 0 - 9.0-10.3 HB3 GLU 13 - QD2 LEU 20 far 0 92 0 - 9.7-10.4 HB2 MET 27 - HG3 LYS 51 far 0 40 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 7426 from cnoeabs.peaks (2.22, 0.76, 24.99 ppm; 5.94 A increased from 5.00 A): 4 out of 11 assignments used, quality = 1.00: HB VAL 50 + QD2 LEU 20 OK 99 99 100 100 5.3-5.6 2.1/7444=100...(19) HB VAL 78 + QD2 LEU 20 OK 63 95 100 67 6.0-6.5 2.1/8858=41...(3) HB VAL 50 + HG2 LYS 51 OK 61 65 95 98 5.6-6.6 6646/5.0=81, 8178/3.0=46...(8) HB VAL 50 + HG3 LYS 51 OK 48 65 75 98 5.6-6.8 6646/5.0=81, 8178/3.0=46...(7) HG2 GLU 49 - QD2 LEU 20 far 4 89 5 - 5.8-9.3 HB2 ARG 16 - QD2 LEU 20 far 0 99 0 - 7.2-7.8 HG2 GLN 71 - QD2 LEU 20 far 0 89 0 - 7.4-9.9 HB2 GLU 40 - QD2 LEU 20 far 0 96 0 - 7.6-9.0 HG2 GLU 40 - QD2 LEU 20 far 0 96 0 - 7.8-9.2 HG2 GLU 49 - HG2 LYS 51 far 0 53 0 - 8.5-11.4 HG2 GLU 49 - HG3 LYS 51 far 0 53 0 - 9.1-11.3 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 = 0.76: HB VAL 53 + QD2 LEU 20 OK 59 60 100 99 3.2-3.6 2.1/8973=67, 2.1/7445=63...(16) HG CYS 54 + QD2 LEU 20 OK 41 100 60 68 2.2-6.1 3.4/8271=28, 5.7/8268=25...(6) HG CYS 54 - HG2 LYS 51 far 7 67 10 - 3.4-8.0 HG CYS 54 - HG3 LYS 51 far 7 67 10 - 3.6-9.1 HG3 GLU 40 - QD2 LEU 20 far 0 92 0 - 7.1-8.2 HB VAL 53 - HG2 LYS 51 far 0 33 0 - 7.1-8.3 HB VAL 53 - HG3 LYS 51 far 0 33 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 7428 from cnoeabs.peaks (3.73, 0.76, 24.99 ppm; 5.00 A): 2 out of 10 assignments used, quality = 0.91: HA LEU 35 + QD2 LEU 20 OK 76 76 100 100 3.6-4.2 3.0/8971=86, 3.8/7438=76...(15) HA ALA 39 + QD2 LEU 20 OK 63 63 100 100 3.6-3.9 ~7443=76, 2.9/7411=75...(14) HA GLU 75 - QD2 LEU 20 far 0 100 0 - 5.8-6.8 HA ARG 36 - QD2 LEU 20 far 0 92 0 - 6.0-6.4 HA ILE 19 - QD2 LEU 20 far 0 99 0 - 6.6-6.9 HA ALA 57 - QD2 LEU 20 far 0 63 0 - 7.2-7.4 HA ILE 19 - HG2 LYS 51 far 0 64 0 - 7.3-9.7 HA ILE 19 - HG3 LYS 51 far 0 64 0 - 7.5-9.7 HA2 GLY 58 - QD2 LEU 20 far 0 60 0 - 9.1-9.5 HA VAL 81 - QD2 LEU 20 far 0 100 0 - 9.2-9.5 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: QG1 VAL 50 + HA LEU 20 OK 97 100 100 97 2.5-3.0 7444/380=53, 7441/381=46...(14) QG2 ILE 19 + HA LEU 20 OK 96 100 100 96 3.7-4.1 7402/3.7=34, 2.1/377=28...(17) QD1 LEU 29 - HA LEU 20 far 0 100 0 - 6.0-6.6 HG13 ILE 22 - HA LEU 20 far 0 96 0 - 7.8-8.1 QG2 VAL 69 - HA LEU 20 far 0 78 0 - 8.8-9.1 HG13 ILE 38 - HA LEU 20 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 7430 from cnoeabs.peaks (1.00, 2.00, 42.36 ppm; 4.69 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 50 + HB2 LEU 20 OK 100 100 100 100 3.6-4.0 7441/3.1=85, 7444/3.1=84...(20) QG2 ILE 19 - HB2 LEU 20 far 15 100 15 - 5.3-5.5 QD1 LEU 29 - HB2 LEU 20 far 0 100 0 - 5.9-6.5 HG13 ILE 38 - HB2 LEU 20 far 0 99 0 - 7.3-7.7 HG13 ILE 22 - HB2 LEU 20 far 0 96 0 - 8.5-8.9 QG2 VAL 69 - HB2 LEU 20 far 0 78 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 7431 from cnoeabs.peaks (0.59, 2.00, 42.36 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 35 + HB2 LEU 20 OK 100 100 100 100 3.3-3.6 7434/1.8=86, 2.1/7788=81...(28) QD1 ILE 38 - HB2 LEU 20 far 0 85 0 - 7.6-7.9 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 3.9-4.1 7788=97, 7436/1.8=86...(23) 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 4.9-5.2 7438/380=95, 7788/3.0=89...(16) Violated in 0 structures by 0.00 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 2.7-3.2 2.1/7436=75, 7431/1.8=57...(26) QD1 ILE 38 - HB3 LEU 20 far 0 99 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 7435 from cnoeabs.peaks (1.00, 1.37, 42.36 ppm; 4.97 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 50 + HB3 LEU 20 OK 99 99 100 100 3.9-4.1 7441/3.1=90, 8164/3.0=88...(20) QD1 LEU 29 + HB3 LEU 20 OK 82 100 100 82 4.9-5.5 8984/7434=63...(5) QG2 ILE 19 - HB3 LEU 20 far 0 100 0 - 5.7-6.0 HG13 ILE 38 - HB3 LEU 20 far 0 99 0 - 6.7-7.1 QG2 VAL 69 - HB3 LEU 20 far 0 73 0 - 8.2-8.5 HG13 ILE 22 - HB3 LEU 20 far 0 97 0 - 9.0-9.4 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 2.8-3.2 2.1/7434=73, 7438/3.1=72...(23) Violated in 0 structures by 0.00 A. Peak 7438 from cnoeabs.peaks (0.06, 0.76, 24.99 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 35 + QD2 LEU 20 OK 99 99 100 100 2.5-3.1 7439/2.1=60, 3.1/8971=54...(26) Violated in 0 structures by 0.00 A. Peak 7439 from cnoeabs.peaks (0.06, 0.72, 26.09 ppm; 4.16 A increased from 3.92 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 35 + QD1 LEU 20 OK 96 96 100 100 3.9-4.1 7438/2.1=80, 3.1/8970=67...(23) Violated in 0 structures by 0.00 A. Peak 7440 from cnoeabs.peaks (0.90, 0.72, 26.09 ppm; 4.00 A increased from 3.56 A): 1 out of 5 assignments used, quality = 0.91: QD1 ILE 19 + QD1 LEU 20 OK 91 98 100 93 3.8-4.0 374/420=38, 370/7441=35...(14) QG1 VAL 78 - QD1 LEU 20 far 0 97 0 - 5.2-5.7 QD1 LEU 41 - QD1 LEU 20 far 0 100 0 - 6.0-6.8 QD1 ILE 33 - QD1 LEU 20 far 0 97 0 - 6.8-7.2 QD2 LEU 41 - QD1 LEU 20 far 0 63 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 7441 from cnoeabs.peaks (1.00, 0.72, 26.09 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.99: QG1 VAL 50 + QD1 LEU 20 OK 99 99 100 100 2.2-2.7 7444/2.1=64, 8164/2.1=59...(28) QG2 ILE 19 - QD1 LEU 20 far 0 100 0 - 4.3-4.6 HG13 ILE 38 - QD1 LEU 20 far 0 98 0 - 5.7-5.9 QD1 LEU 29 - QD1 LEU 20 far 0 100 0 - 6.4-7.0 HG13 ILE 22 - QD1 LEU 20 far 0 98 0 - 8.6-9.0 QG2 VAL 69 - QD1 LEU 20 far 0 71 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 7442 from cnoeabs.peaks (1.08, 0.72, 26.09 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + QD1 LEU 20 OK 94 95 100 100 2.4-3.4 2.1/7441=77, 8159/2.1=59...(24) QG1 VAL 53 + QD1 LEU 20 OK 92 96 100 96 3.4-3.8 7445/2.1=54, ~8973=38...(12) HB2 LEU 35 - QD1 LEU 20 far 0 85 0 - 4.6-5.0 HG13 ILE 19 - QD1 LEU 20 far 0 71 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 7443 from cnoeabs.peaks (1.43, 0.72, 26.09 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 39 + QD1 LEU 20 OK 94 96 100 99 1.8-2.1 2.9/7410=42, 2.1/7420=39...(25) HB3 ARG 16 - QD1 LEU 20 far 3 68 5 - 3.9-4.5 HG LEU 35 - QD1 LEU 20 far 0 98 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 7444 from cnoeabs.peaks (0.99, 0.76, 24.99 ppm; 3.21 A increased from 3.02 A): 1 out of 14 assignments used, quality = 0.99: QG1 VAL 50 + QD2 LEU 20 OK 99 100 100 100 2.6-3.1 7441/2.1=54, 8164/2.1=53...(24) QG2 ILE 19 - HG3 LYS 51 far 0 62 0 - 4.3-6.0 QG2 ILE 19 - HG2 LYS 51 far 0 62 0 - 4.4-6.1 HG13 ILE 38 - QD2 LEU 20 far 0 100 0 - 4.6-5.2 QG1 VAL 50 - HG2 LYS 51 far 0 66 0 - 4.7-6.1 QG2 ILE 19 - QD2 LEU 20 far 0 97 0 - 4.9-5.5 QD1 LEU 29 - QD2 LEU 20 far 0 97 0 - 5.1-5.8 QG1 VAL 50 - HG3 LYS 51 far 0 66 0 - 5.2-6.6 QG1 VAL 81 - QD2 LEU 20 far 0 68 0 - 6.1-6.6 QG1 VAL 81 - HG2 LYS 51 far 0 38 0 - 6.8-8.5 QG2 VAL 69 - QD2 LEU 20 far 0 95 0 - 6.8-7.2 QG1 VAL 81 - HG3 LYS 51 far 0 38 0 - 7.3-8.3 HG13 ILE 22 - QD2 LEU 20 far 0 81 0 - 9.4-9.8 HG13 ILE 22 - HG2 LYS 51 far 0 47 0 - 9.9-12.4 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 = 0.99: QG1 VAL 53 + QD2 LEU 20 OK 99 100 100 99 1.9-2.1 2.1/8973=50, 8233=50...(20) QG2 VAL 50 + QD2 LEU 20 OK 29 73 40 100 4.0-4.2 2.1/7444=73, 8176=40...(19) HG12 ILE 33 - QD2 LEU 20 far 0 81 0 - 6.4-7.2 QG2 VAL 50 - HG3 LYS 51 far 0 42 0 - 6.7-7.6 QG2 VAL 50 - HG2 LYS 51 far 0 42 0 - 6.7-7.4 HG13 ILE 19 - HG3 LYS 51 far 0 57 0 - 7.4-10.0 HG13 ILE 19 - HG2 LYS 51 far 0 57 0 - 7.5-9.7 HG13 ILE 19 - QD2 LEU 20 far 0 93 0 - 7.5-7.9 QG1 VAL 53 - HG3 LYS 51 far 0 67 0 - 7.5-8.8 QG1 VAL 53 - HG2 LYS 51 far 0 67 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 7446 from cnoeabs.peaks (3.95, 0.72, 26.09 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 17 + QD1 LEU 20 OK 99 100 100 99 1.8-1.9 260/3.1=52, 7929/7443=46...(21) HA ARG 16 - QD1 LEU 20 far 0 93 0 - 4.3-4.7 HA CYS 54 - QD1 LEU 20 far 0 97 0 - 5.7-6.2 HA LYS 37 - QD1 LEU 20 far 0 99 0 - 7.2-7.4 HA GLU 49 - QD1 LEU 20 far 0 98 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 7447 from cnoeabs.peaks (3.75, 1.62, 26.34 ppm; 5.73 A): 3 out of 11 assignments used, quality = 1.00: HA ILE 19 + HG LEU 20 OK 99 99 100 100 5.6-6.0 3.6/6168=95, 327/7402=88...(9) HA LEU 35 + HG12 ILE 38 OK 81 81 100 100 2.5-2.9 7792/1.8=98, 1074/3.0=95...(11) HA GLU 75 + HG12 ILE 38 OK 65 65 100 100 4.3-5.0 8779/2.1=84, ~8777=71...(11) HA LEU 35 - HG3 LYS 21 poor 11 33 80 43 6.1-8.7 7778/7321=19...(3) HA ILE 19 - HG3 LYS 21 far 5 33 15 - 4.8-7.2 HA LEU 35 - HG LEU 20 far 0 99 0 - 6.6-7.0 HA ARG 36 - HG3 LYS 21 far 0 35 0 - 6.9-8.2 HA ARG 36 - HG12 ILE 38 far 0 84 0 - 6.9-7.2 HA ALA 57 - HG12 ILE 38 far 0 75 0 - 7.9-8.3 HA ARG 36 - HG LEU 20 far 0 100 0 - 8.3-8.6 HA GLU 75 - HG LEU 20 far 0 85 0 - 9.1-10.3 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 4 assignments used, quality = 0.75: HA PHE 74 + HG12 ILE 38 OK 75 75 100 100 4.7-4.9 7650/2.1=66, ~8753=58...(20) HA ILE 33 - HG12 ILE 38 far 0 67 0 - 5.7-6.2 HA PHE 74 - HG LEU 20 far 0 95 0 - 8.1-8.8 HA ALA 48 - HG LEU 20 far 0 71 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 7450 from cnoeabs.peaks (4.35, 1.25, 26.00 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 18 + HG2 LYS 21 OK 100 100 100 100 2.0-4.9 310/2.9=96, 311/2.9=82...(16) HB2 SER 24 - HG2 LYS 21 far 0 99 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 7451 from cnoeabs.peaks (4.35, 1.59, 26.00 ppm; 5.46 A): 1 out of 6 assignments used, quality = 1.00: HA ASP 18 + HG3 LYS 21 OK 100 100 100 100 2.0-4.6 310/2.9=96, 6175/6189=91...(17) HB2 SER 24 - HG3 LYS 21 far 0 99 0 - 6.1-8.5 HA ASP 18 - HG LEU 20 far 0 34 0 - 6.8-7.4 HB2 SER 24 - HG LEU 20 far 0 33 0 - 7.3-8.2 HB2 SER 24 - HG12 ILE 38 far 0 61 0 - 8.1-9.2 HA VAL 69 - HG12 ILE 38 far 0 56 0 - 9.3-9.8 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 + HD3 LYS 21 OK 99 100 100 99 1.9-3.6 310/3.6=55, 7362=47...(19) HA ASP 18 + HD2 LYS 21 OK 99 100 100 99 2.2-4.5 310/3.6=55, 311/3.6=41...(20) HB2 SER 24 - HD2 LYS 21 far 0 99 0 - 5.7-8.6 HB2 SER 24 - HD3 LYS 21 far 0 99 0 - 7.4-9.0 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 3.1-5.5 310/4.8=91, 7454/1.8=85...(14) HA LYS 84 - HE2 LYS 80 poor 19 76 25 - 3.3-14.4 HB2 SER 24 - HE2 LYS 21 far 10 99 10 - 6.7-10.4 HA LYS 84 - HE3 LYS 80 lone 1 77 30 4 2.8-13.4 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 4.2-5.6 310/4.8=91, 7363/7475=87...(15) HB2 SER 24 - HE3 LYS 21 far 0 99 0 - 7.3-9.5 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 2.6-3.2 7798=97, 7785/432=48...(19) QD1 ILE 38 - HA LYS 21 far 0 89 0 - 9.4-10.0 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 4.1-5.0 2.1/7458=100, ~7786=61...(8) Violated in 0 structures by 0.00 A. Peak 7460 from cnoeabs.peaks (0.75, 1.79, 32.03 ppm; 5.57 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + HB3 LYS 21 OK 95 95 100 100 4.6-5.2 6183/6187=80...(13) QD1 ILE 22 + HB3 LYS 21 OK 91 98 100 93 5.3-6.0 6216/4.6=71, 7461/1.8=39...(7) QD1 LEU 20 - HB3 LYS 21 far 0 60 0 - 6.7-7.0 QD2 LEU 20 - HB3 LYS 21 far 0 92 0 - 7.1-7.4 QG2 ILE 38 - HB3 LYS 21 far 0 90 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 7461 from cnoeabs.peaks (0.76, 1.98, 32.03 ppm; 5.82 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 22 + HB2 LYS 21 OK 98 99 100 99 4.2-4.5 6216/6203=87, 4.2/444=40...(9) QD1 LEU 17 + HB2 LYS 21 OK 63 63 100 100 4.1-5.6 6183/443=88, 7331/4.8=47...(14) QD2 LEU 20 - HB2 LYS 21 far 0 100 0 - 6.6-7.3 QG2 ILE 38 - HB2 LYS 21 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7462 from cnoeabs.peaks (0.73, 1.25, 26.00 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 17 + HG2 LYS 21 OK 97 97 100 100 3.2-4.1 7473/3.6=63...(13) QD1 LEU 20 - HG2 LYS 21 far 5 99 5 - 4.8-6.6 Violated in 0 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 2.6-4.3 7785=100, 7458/432=52...(14) QD1 ILE 38 - HG2 LYS 21 far 0 83 0 - 9.8-11.0 Violated in 3 structures by 0.03 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 1.9-4.3 7785/1.8=68, 7458/433=47...(16) QD1 ILE 38 + HG12 ILE 38 OK 56 56 100 100 2.1-2.1 2.1=100 QD1 LEU 35 - HG LEU 20 far 0 32 0 - 5.2-5.6 QD1 LEU 35 - HG12 ILE 38 far 0 60 0 - 5.4-5.7 QD1 ILE 38 - HG LEU 20 far 0 30 0 - 7.5-8.0 QD1 ILE 38 - HG3 LYS 21 far 0 95 0 - 8.7-11.0 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 1.9-3.7 7785/3.0=76, 7786/3.6=53...(15) QD1 LEU 35 + HD3 LYS 21 OK 100 100 100 100 2.6-4.6 7785/3.0=76, 7786/3.6=53...(14) QD1 ILE 38 - HD2 LYS 21 far 0 83 0 - 8.8-10.0 QD1 ILE 38 - HD3 LYS 21 far 0 83 0 - 8.8-11.3 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 2.8-4.7 7472/3.0=74, ~7475=50...(18) QD2 LEU 17 + HD3 LYS 21 OK 100 100 100 100 3.3-4.6 7472/3.0=74, ~7475=50...(17) Violated in 0 structures by 0.00 A. Peak 7468 from cnoeabs.peaks (0.74, 1.63, 29.40 ppm; 4.09 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 17 + HD2 LYS 21 OK 100 100 100 100 1.9-3.0 7331/3.0=60, 7470/3.0=50...(23) QD1 LEU 17 + HD3 LYS 21 OK 100 100 100 100 2.0-4.1 7331/3.0=60, 7470/3.0=50...(22) QD1 LEU 20 + HD2 LYS 21 OK 27 89 45 67 4.2-5.2 4.7/488=20, 3.1/391=18...(13) QD1 LEU 20 - HD3 LYS 21 far 13 89 15 - 4.1-6.2 QD2 LEU 20 - HD2 LYS 21 far 0 65 0 - 4.7-6.3 QD1 ILE 22 - HD3 LYS 21 far 0 81 0 - 4.9-7.1 QD2 LEU 20 - HD3 LYS 21 far 0 65 0 - 5.1-7.4 QD1 ILE 22 - HD2 LYS 21 far 0 81 0 - 5.5-6.8 QG2 ILE 38 - HD3 LYS 21 far 0 63 0 - 7.4-10.0 QG2 ILE 38 - HD2 LYS 21 far 0 63 0 - 7.4-8.7 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 = 0.88: QD2 LEU 17 + HE2 LYS 21 OK 70 78 90 100 2.4-5.0 2.1/7470=64, 7333/1.8=58...(12) QD2 LEU 41 + HE3 LYS 37 OK 39 69 60 96 4.0-5.3 7981/1.8=63, 7980/3.0=32...(9) QD1 LEU 41 + HE3 LYS 37 OK 34 36 100 94 3.3-4.2 ~7981=45, 7834/1.8=42...(11) QD1 ILE 19 - HE2 LYS 21 far 0 83 0 - 8.1-9.5 QD1 LEU 62 - HE2 LYS 80 far 0 59 0 - 8.8-13.0 QD2 LEU 17 - HE3 LYS 37 far 0 46 0 - 9.1-10.3 QD1 LEU 62 - HE3 LYS 80 far 0 60 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 7470 from cnoeabs.peaks (0.73, 2.91, 41.52 ppm; 4.65 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + HE2 LYS 21 OK 100 100 100 100 2.3-4.6 7473/1.8=91, 7340=79...(17) QD1 LEU 20 - HE2 LYS 21 far 0 96 0 - 5.5-7.5 QD1 ILE 22 - HE2 LYS 21 far 0 68 0 - 6.1-8.5 QD1 LEU 17 - HE3 LYS 37 far 0 68 0 - 8.7-9.7 QD1 LEU 20 - HE3 LYS 37 far 0 61 0 - 8.8-10.1 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 1.9-4.8 7785/3.6=73...(13) QD1 ILE 38 + HE3 LYS 37 OK 48 55 100 87 2.3-5.3 8987/4.8=50, 1330/3.0=37...(9) QD1 ILE 38 - HE2 LYS 21 far 0 89 0 - 8.5-11.6 QD1 LEU 35 - HE3 LYS 37 far 0 67 0 - 9.1-10.6 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 2.1-4.3 7333=86, 2.1/7475=78...(11) Violated in 1 structures by 0.01 A. Peak 7473 from cnoeabs.peaks (0.73, 2.76, 41.52 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 17 + HE3 LYS 21 OK 99 99 100 100 2.0-4.0 7331=88, 2.1/7475=73...(17) QD1 LEU 20 - HE3 LYS 21 far 0 97 0 - 5.2-7.2 QD1 ILE 22 - HE3 LYS 21 far 0 63 0 - 7.0-8.3 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 1.9-4.3 7785/3.6=93, 7799/1.8=73...(14) QD1 ILE 38 - HE3 LYS 21 far 0 73 0 - 8.7-11.1 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 2.2-4.0 7330=75, 2.1/7473=68...(11) QB ALA 15 - HE3 LYS 21 far 0 93 0 - 8.6-10.4 HG13 ILE 33 - HE3 LYS 21 far 0 93 0 - 9.6-12.6 Violated in 2 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; 4.83 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.75: * HE1 HIS 23 + QG2 ILE 22 OK 75 100 100 75 3.9-4.6 6.4/7508=36, 7.5/6227=26...(5) H ILE 19 - QG2 ILE 22 far 0 76 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 7478 from cnoeabs.peaks (7.79, 0.76, 12.94 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.92: H ILE 19 + QD1 ILE 22 OK 92 92 100 100 3.7-4.4 3.0/7486=86...(16) HE1 HIS 23 - QD1 ILE 22 far 0 99 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 7479 from cnoeabs.peaks (7.15, 1.73, 38.22 ppm; 4.87 A increased from 4.59 A): 2 out of 3 assignments used, quality = 0.99: HD2 HIS 23 + HB ILE 22 OK 98 99 100 99 4.6-4.9 7379/9058=62...(8) H ARG 25 + HB ILE 22 OK 51 99 55 94 5.2-5.6 540/3.0=66, 7536/2.1=63...(4) HZ PHE 74 - HB ILE 22 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7480 from cnoeabs.peaks (7.16, 0.39, 16.16 ppm; 4.59 A increased from 4.08 A): 2 out of 3 assignments used, quality = 1.00: H ARG 25 + QG2 ILE 22 OK 99 100 100 99 4.1-4.4 7536=59, 540/535=59...(10) HD2 HIS 23 + QG2 ILE 22 OK 84 100 85 98 4.9-5.4 4.9/7508=49...(9) HZ PHE 74 - QG2 ILE 22 far 0 97 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7482 from cnoeabs.peaks (7.15, 0.76, 12.94 ppm; 5.67 A increased from 5.34 A): 1 out of 3 assignments used, quality = 0.99: HD2 HIS 23 + QD1 ILE 22 OK 99 100 100 100 5.4-5.5 7378/7486=80...(7) H ARG 25 - QD1 ILE 22 far 5 100 5 - 6.2-6.7 HZ PHE 74 - QD1 ILE 22 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7483 from cnoeabs.peaks (3.73, 0.39, 16.16 ppm; 4.38 A increased from 3.89 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 19 + QG2 ILE 22 OK 100 100 100 100 4.1-4.3 333/2.1=87, 7399=85...(16) Violated in 0 structures by 0.00 A. Peak 7484 from cnoeabs.peaks (3.73, 1.66, 28.82 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.99: HA ILE 19 + HG12 ILE 22 OK 99 99 100 100 3.7-4.3 7398/2.1=97, 333/562=92...(16) HA VAL 81 - HD3 LYS 84 lone 1 99 40 2 2.0-12.3 HA VAL 81 - HD2 LYS 84 lone 1 99 35 2 2.6-11.6 HA2 GLY 58 - HD2 LYS 26 far 0 53 0 - 8.7-13.8 HA ILE 19 - HD2 LYS 26 far 0 97 0 - 8.8-13.8 HA ILE 19 - HD3 LYS 26 far 0 97 0 - 9.2-13.4 HA2 GLY 58 - HD3 LYS 26 far 0 54 0 - 9.6-13.9 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 4.8-5.2 7398/2.1=99, 333/2.9=93...(14) 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 1 assignment used, quality = 1.00: HA ILE 19 + QD1 ILE 22 OK 100 100 100 100 2.1-2.6 7398=93, 333/578=51...(18) 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 = 0.99: HB2 ASP 18 + QD1 ILE 22 OK 99 100 100 99 3.2-4.0 7361=81, 6143/7478=49...(10) 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 4.2-5.1 1.8/7487=99...(9) 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: HG12 ILE 19 + QD1 ILE 22 OK 99 99 100 100 3.8-4.8 1.8/7498=78, 4.0/7486=61...(13) HB2 LYS 21 + QD1 ILE 22 OK 91 99 100 92 4.2-4.5 6203/6216=58, 444/538=27...(9) HB ILE 19 + QD1 ILE 22 OK 60 99 60 100 4.8-5.3 3.0/7486=76, 2.1/7396=68...(16) HB2 LEU 20 - QD1 ILE 22 far 0 81 0 - 6.4-6.9 HB2 GLU 14 - QD1 ILE 22 far 0 90 0 - 8.5-10.0 HB3 HIS 4 - QD1 ILE 22 far 0 100 0 - 8.7-27.7 HG3 PRO 11 - QD1 ILE 22 far 0 65 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 7492 from cnoeabs.peaks (3.23, 0.39, 16.16 ppm; 5.51 A increased from 4.90 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 25 + QG2 ILE 22 OK 99 100 100 99 2.3-5.8 3.8/7546=59, 7543=50...(11) HD2 ARG 25 + QG2 ILE 22 OK 99 100 100 99 2.6-5.6 3.8/7546=59, 7543=50...(11) Violated in 0 structures by 0.00 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 98 100 100 98 2.0-4.7 7548=51, 3.8/542=49...(12) HD3 ARG 25 + HA ILE 22 OK 98 100 100 98 2.7-4.8 7548=49, 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: HB2 LYS 21 + HB ILE 22 OK 96 100 100 96 4.8-5.0 6203/6212=82, 444/3.0=39...(7) HB ILE 19 + HB ILE 22 OK 95 100 95 100 5.4-5.6 3.0/333=86, 2.1/9058=82...(13) HG12 ILE 19 + HB ILE 22 OK 54 100 55 99 5.5-6.0 4.0/333=72, 3.1/9058=70...(7) HB2 LEU 20 - HB ILE 22 far 0 85 0 - 6.7-7.0 HB3 HIS 4 - HB ILE 22 far 0 100 0 - 9.6-34.3 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 3.3-3.6 7508=100, 3.0/6227=67...(17) HA LYS 26 - QG2 ILE 22 far 0 87 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 7498 from cnoeabs.peaks (1.12, 0.76, 12.94 ppm; 4.38 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.92: HG13 ILE 19 + QD1 ILE 22 OK 92 93 100 98 3.9-4.2 360/7486=60, 3.1/7396=56...(10) HG3 ARG 16 - QD1 ILE 22 far 0 97 0 - 8.3-9.6 QG1 VAL 53 - QD1 ILE 22 far 0 65 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 7501 from cnoeabs.peaks (1.00, 3.31, 29.90 ppm; 4.70 A): 4 out of 10 assignments used, quality = 1.00: QG2 ILE 19 + HB3 HIS 23 OK 95 100 100 95 4.7-4.9 7379/4.0=71, 7386=36...(8) QG2 ILE 19 + HB2 HIS 23 OK 95 100 100 95 3.6-4.1 7379/4.0=71, 7386=36...(8) QG1 VAL 50 + HB2 HIS 23 OK 72 99 100 72 3.5-4.1 8145/4.0=54, 6229/4.0=19...(4) QG1 VAL 50 + HB3 HIS 23 OK 69 99 100 70 4.5-5.0 8145/4.0=54, 6229/4.0=19...(4) QD1 LEU 29 - HB2 HIS 23 far 0 100 0 - 6.5-7.2 QD1 LEU 29 - HB3 HIS 23 far 0 100 0 - 7.1-7.7 HG13 ILE 22 - HB2 HIS 23 far 0 98 0 - 7.2-7.5 QG2 VAL 69 - HB3 HIS 23 far 0 71 0 - 7.9-8.5 HG13 ILE 22 - HB3 HIS 23 far 0 98 0 - 8.3-8.4 QG2 VAL 69 - HB2 HIS 23 far 0 71 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 7504 from cnoeabs.peaks (0.76, 3.31, 29.90 ppm; 5.19 A increased from 4.89 A): 6 out of 12 assignments used, quality = 0.96: QD2 LEU 20 + HB2 HIS 23 OK 60 99 100 61 4.7-5.2 380/384=37, 7523/4.7=16...(4) HG2 LYS 51 + HB3 HIS 23 OK 59 99 100 59 3.6-5.7 7412/5.3=22, 8182=18...(7) HG3 LYS 51 + HB3 HIS 23 OK 42 99 80 53 4.2-6.7 7412/5.3=22, 1.8/8182=15...(6) HG2 LYS 51 + HB2 HIS 23 OK 35 99 60 58 4.5-6.7 7412/5.3=22, 8182/1.8=16...(7) HG3 LYS 51 + HB2 HIS 23 OK 26 99 50 52 5.1-7.6 7412/5.3=22, ~8182=13...(6) QD2 LEU 20 + HB3 HIS 23 OK 21 99 35 60 5.6-6.1 380/385=36, 7523/4.7=16...(4) QD1 ILE 22 - HB2 HIS 23 far 5 100 5 - 5.7-6.1 QD1 ILE 22 - HB3 HIS 23 far 0 100 0 - 6.9-7.1 QD1 LEU 17 - HB2 HIS 23 far 0 81 0 - 7.0-7.4 QG2 ILE 38 - HB2 HIS 23 far 0 99 0 - 7.9-8.4 QD1 LEU 17 - HB3 HIS 23 far 0 81 0 - 8.4-8.7 QG2 ILE 38 - HB3 HIS 23 far 0 99 0 - 8.5-9.2 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 4.6-5.1 7508/3.0=99, 6227/4.0=95...(7) QG2 ILE 22 + HB3 HIS 23 OK 100 100 100 100 5.1-5.5 7508/3.0=99, 6227/4.0=95...(7) QB ALA 57 - HB3 HIS 23 lone 3 57 60 8 6.8-7.6 8336/7560=4 QB ALA 57 - HB2 HIS 23 far 0 57 0 - 7.2-7.7 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 4 assignments used, quality = 1.00: QG2 ILE 19 + HD2 HIS 23 OK 100 100 100 100 1.9-2.0 7379=100, 327/7378=61...(13) QG1 VAL 50 + HD2 HIS 23 OK 97 99 100 98 2.1-2.4 8145=87, 2.1/8142=47...(10) HG13 ILE 22 - HD2 HIS 23 far 0 98 0 - 7.6-7.8 QD1 LEU 29 - HD2 HIS 23 far 0 100 0 - 8.5-9.3 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 3.3-3.6 7497=88, 6227/3.0=63...(17) 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 4.4-4.7 6226/4.0=96, ~7508=83...(7) HB ILE 22 + HB3 HIS 23 OK 98 98 100 100 5.6-5.8 6226/4.0=96, ~7508=83...(7) 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 2.2-2.8 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 = 0.99: QE MET 27 + HB2 SER 24 OK 99 99 100 100 2.9-4.2 7557/1.8=92, 8978/3.0=91...(8) HB ILE 38 - HB2 SER 24 far 0 89 0 - 8.8-9.8 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 = 1.00: QE MET 27 + HB3 SER 24 OK 100 100 100 100 3.0-5.0 7557=98, 8978/3.0=84...(8) HB2 MET 27 + HB3 SER 24 OK 66 68 100 97 4.0-5.3 4.3/7557=55, ~8979=48...(7) HB ILE 38 - HB3 SER 24 far 0 99 0 - 8.1-9.4 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 2.0-2.8 7623=87, 2.1/7625=63...(12) QD2 LEU 29 + HB2 SER 24 OK 62 63 100 99 2.1-2.7 2.1/7623=67, 7625=56...(13) QG1 VAL 50 - HB2 SER 24 far 0 87 0 - 7.2-8.0 QG2 ILE 19 - HB2 SER 24 far 0 95 0 - 8.2-8.6 HG13 ILE 38 - HB2 SER 24 far 0 83 0 - 9.3-10.4 HG13 ILE 22 - HB2 SER 24 far 0 100 0 - 9.4-9.8 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 - 8.1-9.6 QD1 ILE 38 - HB2 SER 24 far 0 97 0 - 8.6-9.5 Violated in 20 structures by 2.62 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 96 96 100 100 2.4-3.7 7624=78, 7623/1.8=71...(13) QD2 LEU 29 + HB3 SER 24 OK 59 60 100 99 2.9-3.6 2.1/7624=64, ~7623=47...(14) QG1 VAL 50 - HB3 SER 24 far 0 89 0 - 5.8-7.1 QG2 ILE 19 - HB3 SER 24 far 0 96 0 - 6.8-7.6 HG13 ILE 22 - HB3 SER 24 far 0 100 0 - 7.8-9.1 HG13 ILE 38 - HB3 SER 24 far 0 85 0 - 9.0-10.2 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 3.5-4.3 7802/2.8=72, 7800=72...(11) QD1 ILE 38 - HB3 SER 24 far 0 98 0 - 8.4-9.7 QG1 VAL 67 - HB3 SER 24 far 0 99 0 - 9.1-11.0 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 = 0.97: H MET 27 + HA ARG 25 OK 97 99 100 98 4.3-4.4 7554=78, 6295/3.6=71...(4) Violated in 0 structures by 0.00 A. Peak 7538 from cnoeabs.peaks (1.00, 4.18, 58.87 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 29 + HA ARG 25 OK 87 100 100 87 3.8-5.2 7535/2.9=54...(6) HG13 ILE 22 - HA ARG 25 far 0 96 0 - 7.2-7.8 QG2 VAL 69 - HA ARG 25 far 0 78 0 - 8.0-8.4 QG2 ILE 19 - HA ARG 25 far 0 100 0 - 9.1-9.7 QG1 VAL 50 - HA ARG 25 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7539 from cnoeabs.peaks (1.41, 1.92, 30.13 ppm; 6.26 A increased from 5.27 A): 2 out of 6 assignments used, quality = 0.98: HG2 LYS 26 + HB2 ARG 25 OK 88 99 95 93 3.1-7.0 6288/4.4=45...(11) HG3 LYS 26 + HB2 ARG 25 OK 88 99 95 93 3.3-7.0 6288/4.4=45...(11) HG2 LYS 84 - HB2 PRO 43 far 6 42 15 - 5.8-16.9 HG3 LYS 84 - HB2 PRO 43 far 4 42 10 - 6.5-15.9 QB ALA 39 - HB2 PRO 43 far 0 30 0 - 8.2-9.5 HG LEU 35 - HB2 ARG 25 far 0 99 0 - 10.0-12.6 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 = 0.73: HG3 LYS 26 + HG2 ARG 25 OK 29 99 40 73 2.1-7.2 4.7/6280=19, 7534/4.8=18...(11) HG2 LYS 26 + HG3 ARG 25 OK 29 99 40 72 2.6-6.8 4.7/6281=19, 7539/2.9=18...(11) HG2 LYS 26 + HG2 ARG 25 OK 29 99 40 72 3.1-6.9 4.7/6280=19, 7539/2.9=18...(11) HG3 LYS 26 + HG3 ARG 25 OK 25 99 35 73 2.5-7.4 4.7/6281=19, 7534/4.8=18...(11) QB ALA 39 - HG2 PRO 11 far 0 43 0 - 7.0-7.7 HG LEU 35 - HG2 ARG 25 far 0 99 0 - 9.0-12.5 HG LEU 35 - HG3 ARG 25 far 0 99 0 - 9.5-13.0 Violated in 10 structures by 0.09 A. Peak 7541 from cnoeabs.peaks (1.41, 3.22, 43.40 ppm; 5.42 A): 3 out of 7 assignments used, quality = 0.64: HG2 LYS 26 + HD3 ARG 25 OK 35 100 45 78 4.7-8.2 7539/3.8=25, 4.7/682=22...(7) HG3 LYS 26 + HD3 ARG 25 OK 27 100 35 77 4.2-8.3 7539/3.8=25, 7540/3.0=22...(7) HG3 LYS 26 + HD2 ARG 25 OK 23 100 30 77 4.8-8.6 7539/3.8=25, 7540/3.0=22...(7) HG2 LYS 26 - HD2 ARG 25 poor 20 100 25 78 5.2-8.1 7539/3.8=25, 4.7/682=22...(7) QB ALA 61 - HD2 ARG 65 far 0 69 0 - 7.8-8.6 HG LEU 35 - HD2 ARG 25 far 0 97 0 - 8.8-13.0 HG LEU 35 - HD3 ARG 25 far 0 97 0 - 9.3-13.0 Violated in 10 structures by 0.19 A. Peak 7542 from cnoeabs.peaks (1.00, 3.22, 43.40 ppm; 5.48 A): 2 out of 8 assignments used, quality = 0.91: HG13 ILE 22 + HD3 ARG 25 OK 73 100 85 86 3.7-6.4 537/7493=42, 3.2/7543=35...(7) HG13 ILE 22 + HD2 ARG 25 OK 69 100 80 86 3.3-6.4 537/7548=43, 3.2/7543=35...(7) QD1 LEU 29 - HD2 ARG 25 poor 20 99 20 - 4.6-8.2 QD1 LEU 29 - HD3 ARG 25 poor 19 99 25 75 5.1-8.3 7538/4.8=53, 7535/6.2=35...(4) QG2 ILE 19 - HD3 ARG 25 far 0 99 0 - 7.6-10.2 QG2 ILE 19 - HD2 ARG 25 far 0 99 0 - 7.7-9.9 QG1 VAL 50 - HD2 ARG 25 far 0 96 0 - 8.8-10.9 QG1 VAL 50 - HD3 ARG 25 far 0 96 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 7543 from cnoeabs.peaks (0.40, 3.22, 43.40 ppm; 5.33 A increased from 4.48 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 22 + HD3 ARG 25 OK 99 100 100 99 2.3-5.8 7546/3.8=51, 7492=45...(11) QG2 ILE 22 + HD2 ARG 25 OK 99 100 100 99 2.6-5.6 7546/3.8=51, 7492=45...(11) Violated in 0 structures by 0.00 A. Peak 7544 from cnoeabs.peaks (1.01, 1.80, 26.99 ppm; 6.50 A increased from 5.21 A): 6 out of 12 assignments used, quality = 1.00: HG13 ILE 22 + HG3 ARG 25 OK 96 100 100 97 4.1-6.8 ~7546=55, 537/7549=40...(9) HG13 ILE 22 + HG2 ARG 25 OK 96 100 100 96 4.6-6.7 ~7546=55, 537/7549=40...(9) QD1 LEU 29 + HG2 ARG 25 OK 76 93 90 90 4.5-7.2 7538/3.9=68, 7535/4.8=60...(4) QD1 LEU 29 + HG3 ARG 25 OK 59 93 70 90 5.1-7.6 7538/3.9=68, 7535/4.8=60...(4) QG2 ILE 19 + HG2 PRO 11 OK 59 69 90 95 6.3-7.1 3.2/7404=91...(5) QG1 VAL 50 + HG2 PRO 11 OK 26 61 80 54 6.5-7.2 370/7404=38, 2.1/8158=11...(4) QD2 LEU 29 - HG2 ARG 25 poor 13 65 20 - 6.5-8.4 QG2 ILE 19 - HG2 ARG 25 far 0 93 0 - 7.1-9.9 QG2 ILE 19 - HG3 ARG 25 far 0 93 0 - 7.2-9.6 QD2 LEU 29 - HG3 ARG 25 far 0 65 0 - 7.2-8.9 QG1 VAL 50 - HG3 ARG 25 far 0 85 0 - 8.0-11.0 QG1 VAL 50 - HG2 ARG 25 far 0 84 0 - 8.0-10.7 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 4.5-5.1 3.2/541=82, ~542=67...(9) Violated in 0 structures by 0.00 A. Peak 7548 from cnoeabs.peaks (3.60, 3.22, 43.40 ppm; 4.23 A increased from 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 22 + HD2 ARG 25 OK 98 100 100 98 2.0-4.7 7493=49, 542/3.8=48...(12) HA ILE 22 + HD3 ARG 25 OK 93 100 95 98 2.7-4.8 7493=49, 542/3.8=48...(12) HA LYS 21 - HD2 ARG 25 poor 19 95 20 - 4.2-7.6 HA LYS 21 - HD3 ARG 25 poor 19 95 20 - 4.3-7.4 Violated in 0 structures by 0.00 A. Peak 7549 from cnoeabs.peaks (3.61, 1.80, 26.99 ppm; 4.45 A): 3 out of 5 assignments used, quality = 1.00: HA ILE 22 + HG2 ARG 25 OK 98 100 100 98 1.9-4.9 542/2.9=62, 541/2.9=56...(12) HA ILE 22 + HG3 ARG 25 OK 98 100 100 98 2.0-4.9 542/2.9=62, 541/2.9=56...(12) HA LYS 21 + HG2 ARG 25 OK 21 98 55 39 4.3-7.6 6256/4.8=18, 646/2.9=11...(4) HA LYS 21 - HG3 ARG 25 poor 16 98 40 40 4.5-7.9 6256/4.8=18, 3.6/6204=11...(4) HA2 GLY 44 - HG2 PRO 11 far 0 39 0 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 7556 from cnoeabs.peaks (3.96, 2.10, 17.36 ppm; 3.83 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 54 + QE MET 27 OK 100 100 100 100 3.4-3.8 8263=91, 1800/7582=62...(11) HA LEU 17 - QE MET 27 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7557 from cnoeabs.peaks (4.05, 2.10, 17.36 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.98: HB3 SER 24 + QE MET 27 OK 98 99 100 100 3.0-5.0 3.0/8978=82, 1.8/7518=66...(9) HA PHE 74 - QE MET 27 far 0 68 0 - 5.7-6.4 HA THR 30 - QE MET 27 far 0 81 0 - 8.3-9.0 HA ILE 33 - QE MET 27 far 0 81 0 - 9.3-9.9 Violated in 1 structures by 0.00 A. Peak 7558 from cnoeabs.peaks (3.84, 2.10, 17.36 ppm; 3.64 A increased from 3.42 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 58 + QE MET 27 OK 99 100 100 99 3.5-3.7 1.8/7559=68, 8367=62...(10) HA THR 55 + QE MET 27 OK 58 78 100 74 3.5-3.7 3.2/8292=32, 3.0/7566=26...(5) HA GLN 71 - QE MET 27 far 0 96 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 7559 from cnoeabs.peaks (3.70, 2.10, 17.36 ppm; 3.83 A increased from 3.61 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 58 + QE MET 27 OK 99 100 100 100 3.7-3.8 8365=68, 8618/7581=67...(9) HA GLU 75 - QE MET 27 far 0 63 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7560 from cnoeabs.peaks (3.34, 2.10, 17.36 ppm; 4.94 A increased from 4.65 A): 1 out of 4 assignments used, quality = 1.00: HB3 CYS 54 + QE MET 27 OK 100 100 100 100 4.3-4.8 1.8/7561=94, 3.0/7556=84...(4) HB3 HIS 23 - QE MET 27 poor 20 60 100 33 4.6-5.5 4.7/7567=32 HB2 HIS 23 - QE MET 27 poor 14 60 70 33 5.1-5.9 4.7/7567=32 HD3 ARG 66 - QE MET 27 far 0 99 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 7561 from cnoeabs.peaks (2.91, 2.10, 17.36 ppm; 4.16 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.97: HB2 CYS 54 + QE MET 27 OK 97 100 100 97 3.1-4.1 8270=72, 3.0/7556=66...(5) HB3 ASP 73 - QE MET 27 far 0 90 0 - 5.9-6.3 HB2 HIS 68 - QE MET 27 far 0 85 0 - 7.7-8.4 HB3 HIS 68 - QE MET 27 far 0 83 0 - 8.0-8.8 HE2 LYS 21 - QE MET 27 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 7562 from cnoeabs.peaks (3.86, 2.53, 32.05 ppm; 4.56 A): 3 out of 12 assignments used, quality = 0.90: HA GLU 56 + HG2 MET 59 OK 71 71 100 100 2.6-2.7 8991=89, 8388/1.8=79...(10) HA3 GLY 58 + HG2 MET 59 OK 49 57 100 87 4.2-4.2 3.6/6779=74...(4) HA3 GLY 58 + HG2 MET 27 OK 31 60 55 95 4.3-6.5 ~7559=48, 8367/3.3=48...(8) HA3 GLY 58 - HG3 MET 27 far 3 59 5 - 5.1-7.6 HA VAL 67 - HG2 MET 27 far 0 46 0 - 6.4-8.6 HA2 GLY 52 - HG2 MET 59 far 0 80 0 - 7.2-7.8 HA VAL 67 - HG3 MET 27 far 0 45 0 - 8.0-9.9 HA LEU 20 - HG3 MET 27 far 0 52 0 - 8.1-9.2 HA LEU 20 - HG2 MET 27 far 0 53 0 - 9.1-10.8 HA GLU 56 - HG2 MET 27 far 0 74 0 - 9.2-10.8 HA GLU 56 - HG3 MET 27 far 0 73 0 - 9.2-11.6 HA2 GLY 52 - HG3 MET 27 far 0 82 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 7563 from cnoeabs.peaks (7.36, 2.10, 17.36 ppm; 3.69 A increased from 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLY 58 + QE MET 27 OK 100 100 100 100 3.3-3.5 8360=81, 6763/7582=59...(12) HE ARG 66 - QE MET 27 far 0 73 0 - 9.2-11.4 H GLU 64 - QE MET 27 far 0 83 0 - 9.8-10.1 Violated in 0 structures by 0.00 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 2.9-3.7 2.2/7565=70...(8) HD22 ASN 28 - QE MET 27 far 0 85 0 - 7.5-8.1 H ILE 33 - QE MET 27 far 0 73 0 - 9.5-10.1 Violated in 2 structures by 0.01 A. Peak 7565 from cnoeabs.peaks (7.15, 2.10, 17.36 ppm; 3.47 A increased from 3.27 A): 1 out of 5 assignments used, quality = 0.93: HZ PHE 74 + QE MET 27 OK 93 100 100 93 2.6-3.4 2.2/7564=62...(13) QD PHE 74 - QE MET 27 far 0 100 0 - 4.5-5.1 H ARG 25 - QE MET 27 far 0 100 0 - 5.4-6.0 QD TYR 60 - QE MET 27 far 0 85 0 - 6.2-6.4 HD2 HIS 23 - QE MET 27 far 0 99 0 - 7.2-8.0 Violated in 0 structures by 0.00 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 4.5-4.9 3.6/7556=90...(6) H ILE 22 - QE MET 27 far 0 71 0 - 7.9-8.4 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 6 assignments used, quality = 0.90: H SER 24 + QE MET 27 OK 87 87 100 100 4.8-5.5 3.0/8978=97, 4.1/7557=74...(7) H THR 30 + QE MET 27 OK 23 100 25 92 6.4-7.1 8633/7572=69...(4) H VAL 53 - QE MET 27 far 0 90 0 - 7.6-7.8 H LEU 20 - QE MET 27 far 0 65 0 - 8.3-8.8 H GLY 52 - QE MET 27 far 0 96 0 - 8.5-8.7 H ARG 66 - QE MET 27 far 0 81 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 7568 from cnoeabs.peaks (8.36, 2.10, 17.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: H ALA 57 + QE MET 27 OK 100 100 100 100 4.2-4.6 2.9/7582=89...(10) H LEU 29 - QE MET 27 far 0 90 0 - 5.6-6.1 Violated in 4 structures by 0.01 A. Peak 7569 from cnoeabs.peaks (7.38, 2.54, 31.84 ppm; 6.18 A): 3 out of 3 assignments used, quality = 0.99: H GLY 58 + HG2 MET 59 OK 90 90 100 100 3.8-3.9 6773/6779=91...(5) H GLY 58 + HG2 MET 27 OK 73 92 80 100 5.9-7.1 8360/3.3=89, ~7559=65...(7) H GLY 58 + HG3 MET 27 OK 69 92 75 100 6.1-8.0 8360/3.3=89, ~7559=65...(7) Violated in 0 structures by 0.00 A. Peak 7570 from cnoeabs.peaks (7.16, 2.54, 31.84 ppm; 5.91 A): 3 out of 14 assignments used, quality = 1.00: H ARG 25 + HG3 MET 27 OK 98 100 100 98 5.0-6.2 3.6/8979=92, 7530/4.9=65...(4) QD TYR 60 + HG2 MET 59 OK 72 90 100 80 5.5-5.6 6800/6794=74, 8300/8991=21 HZ PHE 74 + HG3 MET 27 OK 64 99 65 100 5.5-6.8 7565/3.3=98, ~7564=72...(4) HZ PHE 74 - HG2 MET 27 far 5 99 5 - 5.4-7.8 QD PHE 74 - HG2 MET 27 far 5 99 5 - 6.4-9.5 QD TYR 60 - HG3 MET 76 far 4 77 5 - 6.5-7.2 H ARG 25 - HG2 MET 27 far 0 100 0 - 6.6-7.6 QD PHE 74 - HG3 MET 27 far 0 99 0 - 7.2-8.9 HD2 HIS 23 - HG3 MET 27 far 0 100 0 - 8.5-9.9 QD PHE 74 - HG3 MET 76 far 0 86 0 - 8.7-9.0 QD PHE 74 - HG2 MET 59 far 0 98 0 - 9.2-9.4 QD TYR 60 - HG2 MET 27 far 0 92 0 - 9.4-10.7 HZ PHE 74 - HG2 MET 59 far 0 98 0 - 9.6-10.0 QD TYR 60 - HG3 MET 27 far 0 92 0 - 9.9-10.8 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 4.7-5.2 6943/7581=100, 8630=89...(7) H LEU 35 - QE MET 27 far 0 100 0 - 9.1-9.6 Violated in 1 structures by 0.00 A. Peak 7576 from cnoeabs.peaks (1.00, 4.33, 55.21 ppm; 5.48 A): 1 out of 3 assignments used, quality = 0.66: QG2 VAL 69 + HA MET 27 OK 66 68 100 97 4.5-5.0 7584/6314=84...(7) QD1 LEU 29 - HA MET 27 far 0 100 0 - 6.3-7.1 QG2 VAL 69 - HA GLU 64 far 0 35 0 - 9.6-9.9 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 = 0.86: HG LEU 29 + HB2 MET 27 OK 86 89 100 98 3.7-5.0 2.1/7578=91, ~7579=64...(4) HB2 LEU 29 - HB2 MET 27 far 0 92 0 - 6.1-7.4 Violated in 1 structures by 0.01 A. Peak 7578 from cnoeabs.peaks (1.02, 2.13, 35.33 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.78: QD2 LEU 29 + HB2 MET 27 OK 78 81 100 97 3.3-4.4 7579/1.8=68, 2.1/7577=52...(10) QD1 LEU 29 - HB2 MET 27 poor 17 83 20 - 4.5-5.5 QG1 VAL 50 - HB2 MET 27 far 0 71 0 - 8.9-9.6 QG2 ILE 19 - HB2 MET 27 far 0 83 0 - 9.7-10.3 Violated in 1 structures by 0.02 A. Peak 7579 from cnoeabs.peaks (1.01, 2.03, 35.33 ppm; 4.25 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.63: QD2 LEU 29 + HB3 MET 27 OK 63 65 100 97 3.7-4.1 7578/1.8=82, ~7577=44...(6) QD1 LEU 29 - HB3 MET 27 far 0 93 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 7580 from cnoeabs.peaks (0.98, 2.54, 31.84 ppm; 4.94 A increased from 4.65 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 69 + HG3 MET 27 OK 96 97 100 100 4.0-5.2 7581/3.3=89, 7584/4.9=56...(10) QG2 VAL 69 + HG2 MET 27 OK 96 96 100 100 2.6-5.0 7581/3.3=89, 7584/4.9=56...(9) QD1 LEU 29 - HG3 MET 27 far 5 96 5 - 3.6-7.1 QD1 LEU 29 - HG2 MET 27 far 5 95 5 - 4.1-7.8 QG2 VAL 69 - HG2 MET 59 far 0 94 0 - 6.8-7.3 QG1 VAL 50 - HG3 MET 27 far 0 99 0 - 8.7-9.7 QG1 VAL 81 - HG2 MET 59 far 0 71 0 - 9.0-9.4 QG2 ILE 19 - HG3 MET 27 far 0 96 0 - 9.0-10.0 QG1 VAL 50 - HG2 MET 27 far 0 99 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 7581 from cnoeabs.peaks (0.97, 2.10, 17.36 ppm; 2.57 A): 1 out of 7 assignments used, quality = 0.92: QG2 VAL 69 + QE MET 27 OK 92 100 100 92 2.1-2.3 8608=41, 2.1/8615=34...(17) QG1 VAL 69 - QE MET 27 far 4 83 5 - 3.2-3.4 QD1 LEU 29 - QE MET 27 far 0 76 0 - 4.2-4.9 QG1 VAL 50 - QE MET 27 far 0 87 0 - 6.4-7.0 QG2 ILE 19 - QE MET 27 far 0 76 0 - 7.6-8.3 QG1 VAL 81 - QE MET 27 far 0 95 0 - 8.7-9.1 HG13 ILE 38 - QE MET 27 far 0 90 0 - 9.0-9.5 Violated in 0 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 = 0.97: QB ALA 57 + QE MET 27 OK 97 100 100 97 2.6-2.9 8336=54, 8614/8615=38...(11) Violated in 0 structures by 0.00 A. Peak 7586 from cnoeabs.peaks (0.99, 4.89, 51.74 ppm; 4.85 A increased from 4.08 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 29 + HA ASN 28 OK 100 100 100 100 4.9-5.4 6349/6340=82, 7620=69...(8) QG2 VAL 69 + HA ASN 28 OK 79 85 100 94 4.6-4.8 7584/2.9=80, 7590/3.0=36...(7) Violated in 0 structures by 0.00 A. Peak 7587 from cnoeabs.peaks (0.96, 3.02, 37.41 ppm; 4.78 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 69 + HB2 ASN 28 OK 96 97 100 99 3.6-4.2 7590/1.8=74...(8) QG1 VAL 69 + HB2 TYR 60 OK 41 52 100 79 4.4-4.9 8446/6812=32...(7) QG2 VAL 69 - HB2 TYR 60 far 0 50 0 - 5.9-6.2 QG1 VAL 69 - HB2 ASN 28 far 0 98 0 - 6.1-6.5 QG2 VAL 81 - HB2 TYR 60 far 0 34 0 - 9.4-9.6 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 2.6-3.1 8574=78, 7589/1.8=62...(14) QD1 ILE 38 - HB2 TYR 60 far 0 55 0 - 8.8-9.7 QG1 VAL 67 - HB2 TYR 60 far 0 42 0 - 9.5-9.8 QD1 LEU 35 - HB2 ASN 28 far 0 76 0 - 9.5-10.2 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 1.9-3.3 8564=88, 8574/1.8=75...(14) QD1 LEU 35 - HB3 ASN 28 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 7590 from cnoeabs.peaks (0.97, 2.75, 37.41 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 69 + HB3 ASN 28 OK 99 100 100 99 4.3-5.0 7584/6322=73...(8) QG1 VAL 69 - HB3 ASN 28 far 0 90 0 - 6.8-7.4 QD1 LEU 29 - HB3 ASN 28 far 0 65 0 - 7.0-7.3 Violated in 2 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 2.0-2.8 8598=87, 7598/1.8=70...(14) HA HIS 68 - HB2 TYR 60 far 0 54 0 - 9.9-10.0 Violated in 0 structures by 0.00 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 3.6-4.1 7597/1.8=80...(11) Violated in 2 structures by 0.01 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 94 4.1-4.5 6314/6322=91...(3) HA VAL 69 - HB3 ASN 28 far 0 85 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 7602 from cnoeabs.peaks (4.33, 3.02, 37.41 ppm; 5.50 A increased from 5.18 A): 3 out of 5 assignments used, quality = 1.00: HA MET 27 + HB2 ASN 28 OK 100 100 100 100 4.7-5.5 6314/6321=98...(3) HA VAL 69 + HB2 ASN 28 OK 64 99 65 100 5.9-6.2 3.0/8628=86, ~8627=60...(10) HA VAL 69 + HB2 TYR 60 OK 34 53 95 67 5.8-6.1 8607/8435=31...(5) HA GLU 64 - HB2 TYR 60 far 0 56 0 - 7.2-7.4 HB2 SER 24 - HB2 ASN 28 far 0 63 0 - 7.7-8.2 Violated in 0 structures by 0.00 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 4.4-5.0 8627=100, 8628/1.8=90...(6) Violated in 0 structures by 0.00 A. Peak 7607 from cnoeabs.peaks (8.57, 1.04, 23.90 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.98: H VAL 69 + QD2 LEU 29 OK 98 100 100 99 3.6-4.2 6942/7645=76...(8) H LEU 35 - QD2 LEU 29 far 0 99 0 - 5.8-6.4 Violated in 0 structures by 0.00 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 4.3-4.8 7585=87, 2.9/7622=70...(13) 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 100 100 100 100 5.8-6.3 7607/2.1=96, 9001/3.9=90...(4) H LEU 35 + QD1 LEU 29 OK 99 100 100 99 5.0-5.8 6438/8984=88...(4) Violated in 0 structures by 0.00 A. Peak 7610 from cnoeabs.peaks (7.62, 1.04, 23.90 ppm; 5.31 A increased from 5.00 A): 1 out of 2 assignments used, quality = 1.00: H MET 27 + QD2 LEU 29 OK 100 100 100 100 5.0-5.2 6306/7578=69...(7) H MET 59 - QD2 LEU 29 far 0 97 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 7611 from cnoeabs.peaks (7.62, 1.00, 25.41 ppm; 5.93 A): 1 out of 1 assignment used, quality = 0.99: H MET 27 + QD1 LEU 29 OK 99 99 100 99 4.9-5.8 7610/2.1=90...(5) 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 = 0.93: QE PHE 74 + QD2 LEU 29 OK 93 100 100 93 1.9-2.0 7614/2.1=38, 2.2/7613=32...(12) H ILE 33 - QD2 LEU 29 far 0 65 0 - 5.7-6.1 HD22 ASN 28 - QD2 LEU 29 far 0 78 0 - 7.1-7.8 H ALA 61 - QD2 LEU 29 far 0 65 0 - 7.7-8.4 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 = 0.99: HZ PHE 74 + QD2 LEU 29 OK 91 97 100 94 2.6-3.4 2.2/7612=65...(12) QD PHE 74 + QD2 LEU 29 OK 87 96 100 91 3.2-3.5 2.2/7612=65, ~7614=26...(11) H ARG 25 - QD2 LEU 29 far 0 100 0 - 5.6-6.4 QD TYR 60 - QD2 LEU 29 far 0 97 0 - 7.5-8.2 HD2 HIS 23 - QD2 LEU 29 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 7614 from cnoeabs.peaks (7.24, 1.00, 25.41 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 74 + QD1 LEU 29 OK 99 100 100 99 3.5-4.2 7612/2.1=96, 2.2/8763=39...(10) H ILE 33 - QD1 LEU 29 far 0 73 0 - 5.4-6.3 HD22 ASN 28 - QD1 LEU 29 far 0 85 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 7615 from cnoeabs.peaks (7.16, 1.00, 25.41 ppm; 4.72 A increased from 4.19 A): 3 out of 5 assignments used, quality = 1.00: HZ PHE 74 + QD1 LEU 29 OK 99 99 100 100 3.9-4.6 2.2/7614=78, ~7612=69...(11) H ARG 25 + QD1 LEU 29 OK 80 100 80 100 4.6-5.6 4.3/7623=60, 4.3/7624=57...(12) QD PHE 74 + QD1 LEU 29 OK 74 99 75 100 4.9-5.4 2.2/7614=78, ~7612=69...(9) HD2 HIS 23 - QD1 LEU 29 far 0 100 0 - 8.5-9.3 QD TYR 60 - QD1 LEU 29 far 0 92 0 - 9.8-10.6 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 4.7-5.4 6394/7739=84...(6) QE PHE 74 + HB3 LEU 29 OK 79 81 100 98 4.5-4.8 8762/3.1=63...(8) HD22 ASN 28 - HB3 LEU 29 far 0 100 0 - 8.3-9.1 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 4.6-4.6 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 3.7-4.2 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 4.9-5.4 6340/6349=87...(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 2.0-3.9 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 4.5-4.9 6340/902=80, 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 99 100 100 100 2.0-2.8 1.8/7624=68, 7625/2.1=67...(12) HA MET 27 - QD1 LEU 29 far 0 73 0 - 6.3-7.1 HA VAL 69 - QD1 LEU 29 far 0 92 0 - 7.1-7.7 HA ASP 18 - QD1 LEU 29 far 0 99 0 - 7.7-8.2 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 2.4-3.7 1.8/7623=83, 7626/2.1=69...(13) HA ILE 33 - QD1 LEU 29 far 0 60 0 - 6.1-6.9 HA THR 30 - QD1 LEU 29 far 0 60 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 7625 from cnoeabs.peaks (4.34, 1.04, 23.90 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.87: HB2 SER 24 + QD2 LEU 29 OK 87 89 100 98 2.1-2.7 1.8/7626=61, 7623/2.1=59...(13) HA VAL 69 - QD2 LEU 29 far 0 100 0 - 4.7-5.3 HA MET 27 - QD2 LEU 29 far 0 96 0 - 5.4-5.9 HA ASP 18 - QD2 LEU 29 far 0 99 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 7626 from cnoeabs.peaks (4.05, 1.04, 23.90 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 24 + QD2 LEU 29 OK 99 99 100 100 2.9-3.6 1.8/7625=88, 7624/2.1=71...(14) HA THR 30 - QD2 LEU 29 far 0 81 0 - 5.6-5.7 HA ILE 33 - QD2 LEU 29 far 0 81 0 - 5.8-6.1 HA PHE 74 - QD2 LEU 29 far 0 68 0 - 5.9-6.3 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 = 0.97: QE MET 27 + QD2 LEU 29 OK 94 100 100 94 2.7-3.3 7564/7612=43...(10) HB2 MET 27 + QD2 LEU 29 OK 47 63 95 79 3.3-4.4 1.8/7579=30, 7578=29...(8) HB ILE 38 - QD2 LEU 29 far 0 99 0 - 6.8-7.3 HB3 GLU 75 - QD2 LEU 29 far 0 93 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7628 from cnoeabs.peaks (2.54, 1.04, 23.90 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HG2 MET 27 - QD2 LEU 29 far 5 100 5 - 2.1-6.1 HG3 MET 27 - QD2 LEU 29 far 5 100 5 - 2.9-5.8 HG3 GLU 75 - QD2 LEU 29 far 0 60 0 - 8.4-9.2 HG2 MET 59 - QD2 LEU 29 far 0 99 0 - 9.3-10.0 Violated in 19 structures by 0.53 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 4.7-5.1 3.0/6356=99, 3.2/8661=86...(13) HA ILE 33 + HB3 LEU 29 OK 100 100 100 100 5.8-6.3 3.2/7636=94, 3.0/7739=91...(11) HA2 GLY 32 - HB3 LEU 29 far 0 98 0 - 7.5-8.4 HA PHE 74 - HB3 LEU 29 far 0 100 0 - 9.0-9.4 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 3.8-4.3 7635/1.8=87...(14) Violated in 0 structures by 0.00 A. Peak 7634 from cnoeabs.peaks (0.67, 1.85, 42.32 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 33 + HB2 LEU 29 OK 100 100 100 100 4.1-4.5 7636/1.8=88, 7638/3.1=81...(13) Violated in 0 structures by 0.00 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 2.2-2.8 7405=74, 7633/1.8=65...(19) 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 2.8-3.4 7638/3.1=72, 7634/1.8=67...(16) 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 1 assignment used, quality = 1.00: QD1 ILE 33 + HG LEU 29 OK 100 100 100 100 4.2-4.6 7635/3.0=87, 7633/3.0=81...(13) Violated in 0 structures by 0.00 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 2.6-3.4 7641/2.1=59, 7741=57...(19) Violated in 0 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 = 1.00: QD1 LEU 35 + QD1 LEU 29 OK 100 100 100 100 2.3-2.9 8984=100, 7642/2.1=43...(17) QD1 ILE 38 - QD1 LEU 29 far 0 71 0 - 6.9-7.5 QG1 VAL 67 - QD1 LEU 29 far 0 99 0 - 7.4-8.3 Violated in 0 structures by 0.00 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 2.9-3.4 7638/2.1=81, 7636/3.1=55...(20) Violated in 0 structures by 0.00 A. Peak 7642 from cnoeabs.peaks (0.59, 1.04, 23.90 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 35 + QD2 LEU 29 OK 99 99 100 100 3.2-4.0 8984/2.1=94, 2.1/7643=86...(13) QG1 VAL 67 - QD2 LEU 29 far 0 100 0 - 6.1-7.1 QD1 ILE 38 - QD2 LEU 29 far 0 93 0 - 6.1-6.4 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 2.6-3.2 2.1/7642=60...(16) Violated in 0 structures by 0.00 A. Peak 7644 from cnoeabs.peaks (1.27, 1.04, 23.90 ppm; 4.36 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.94: QG2 THR 30 + QD2 LEU 29 OK 94 97 100 96 4.0-4.2 6362/6359=64...(7) QG2 THR 70 - QD2 LEU 29 far 0 98 0 - 5.7-6.3 HG2 LYS 21 - QD2 LEU 29 far 0 81 0 - 6.2-8.2 QG2 VAL 78 - QD2 LEU 29 far 0 98 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 7645 from cnoeabs.peaks (1.94, 1.04, 23.90 ppm; 3.13 A): 1 out of 7 assignments used, quality = 0.74: HB VAL 69 + QD2 LEU 29 OK 74 100 100 74 2.2-2.9 9000/903=34...(6) HB2 ARG 25 - QD2 LEU 29 far 0 76 0 - 7.2-8.5 HB2 GLU 56 - QD2 LEU 29 far 0 78 0 - 8.5-9.1 HG2 GLU 75 - QD2 LEU 29 far 0 81 0 - 8.7-10.4 HB2 GLU 75 - QD2 LEU 29 far 0 60 0 - 9.0-10.6 QE MET 59 - QD2 LEU 29 far 0 99 0 - 9.5-10.1 HB3 ARG 36 - QD2 LEU 29 far 0 87 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 7647 from cnoeabs.peaks (1.09, 4.03, 62.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 53 + HA PHE 74 OK 98 98 100 100 3.8-4.0 8240=85, 8228/2462=66...(14) HG12 ILE 33 - HA PHE 74 far 0 82 0 - 6.1-6.8 HG12 ILE 33 - HA THR 30 far 0 87 0 - 7.2-7.4 QG2 VAL 50 - HA PHE 74 far 0 61 0 - 9.2-9.7 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 = 0.95: QG1 VAL 69 + HA PHE 74 OK 73 76 100 97 3.6-4.3 8614/8341=65...(10) QD1 ILE 33 + HA THR 30 OK 68 68 100 100 4.7-5.1 7646/3.0=61, 7747/3.2=52...(21) QD1 ILE 33 + HA PHE 74 OK 36 64 90 63 4.7-5.3 7706/3.7=47, 8758/5.6=25 QG1 VAL 69 - HA THR 30 far 0 81 0 - 6.3-7.1 QG2 VAL 81 - HA PHE 74 far 0 96 0 - 6.3-6.7 QG1 VAL 78 - HA PHE 74 far 0 64 0 - 6.7-7.2 QG1 VAL 81 - HA PHE 74 far 0 58 0 - 8.4-8.7 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 3.4-3.7 7887/3.0=81, 7863/3.7=74...(27) QD2 LEU 20 + HA PHE 74 OK 89 97 100 92 5.0-5.5 7445/7647=58...(7) 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 4.0-4.2 8731/3.0=86, 7903/3.0=85...(24) QG1 VAL 67 - HA THR 30 far 0 71 0 - 7.3-7.8 QD1 ILE 38 - HA THR 30 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 7653 from cnoeabs.peaks (0.90, 4.12, 69.70 ppm; 4.30 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 33 + HB THR 30 OK 99 99 100 100 3.7-4.1 7747/2.1=85, 7731=69...(15) Violated in 0 structures by 0.00 A. Peak 7654 from cnoeabs.peaks (0.91, 1.28, 21.66 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 33 + QG2 THR 30 OK 100 100 100 100 2.3-2.6 7747=99, 2.1/7665=64...(20) QD1 ILE 33 - QG2 THR 70 far 13 84 15 - 4.2-4.8 QD1 LEU 41 - QG2 THR 30 far 0 93 0 - 8.6-9.0 QD1 LEU 62 - QG2 THR 70 far 0 58 0 - 8.6-9.6 QD1 LEU 41 - QG2 THR 70 far 0 74 0 - 9.4-10.0 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 3.8-4.2 7725=93, 7665/2.1=89...(17) Violated in 0 structures by 0.00 A. Peak 7658 from cnoeabs.peaks (1.89, 4.12, 69.70 ppm; 5.37 A): 1 out of 5 assignments used, quality = 0.99: HB ILE 33 + HB THR 30 OK 99 99 100 100 4.5-5.3 7735/2.1=91, 3.2/7653=83...(17) HB2 GLN 71 - HB THR 30 far 0 95 0 - 6.2-6.9 HB3 ARG 66 - HB THR 30 far 0 68 0 - 6.2-7.3 HB3 GLU 72 - HB THR 30 far 0 89 0 - 8.7-10.2 HB VAL 67 - HB THR 30 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 7659 from cnoeabs.peaks (1.80, 4.03, 62.62 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.65: HB2 ARG 31 + HA THR 30 OK 65 82 85 93 4.5-5.8 4.0/6366=81, 3.5/2094=25...(6) HB3 ARG 31 - HA THR 30 far 12 82 15 - 4.2-5.8 QE MET 76 - HA PHE 74 far 0 87 0 - 6.9-7.0 HB2 ARG 66 - HA THR 30 far 0 86 0 - 8.8-9.7 Violated in 3 structures by 0.11 A. Peak 7662 from cnoeabs.peaks (1.80, 1.28, 21.66 ppm; 5.13 A increased from 4.32 A): 3 out of 8 assignments used, quality = 1.00: HB2 ARG 31 + QG2 THR 30 OK 91 97 100 94 4.6-5.3 4.0/6368=77, 7659/3.2=68...(4) HB3 ARG 31 + QG2 THR 30 OK 88 97 100 91 4.6-5.5 4.0/6368=77, ~7659=51...(4) HB2 ARG 66 + QG2 THR 70 OK 67 81 100 82 4.0-5.6 5.0/8528=43, 3.7/8655=43...(4) HB2 ARG 31 - QG2 THR 70 far 0 80 0 - 6.8-8.3 HB3 ARG 31 - QG2 THR 70 far 0 80 0 - 7.0-8.7 HB2 ARG 66 - QG2 THR 30 far 0 99 0 - 8.0-9.2 QE MET 76 - QG2 THR 70 far 0 80 0 - 8.5-9.1 HG2 ARG 63 - QG2 THR 70 far 0 60 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 7663 from cnoeabs.peaks (1.89, 1.28, 21.66 ppm; 3.87 A): 3 out of 10 assignments used, quality = 0.99: HB ILE 33 + QG2 THR 30 OK 97 97 100 100 1.9-2.6 7735=60, 3.2/7747=58...(17) HB2 GLN 71 + QG2 THR 30 OK 75 97 100 77 3.8-4.4 8699/7407=29...(6) HB3 ARG 66 + QG2 THR 70 OK 30 58 90 58 3.4-4.6 3.7/8655=24, 5.0/8528=23...(4) HB3 GLU 72 - QG2 THR 70 far 0 74 0 - 5.1-6.1 HB2 GLN 71 - QG2 THR 70 far 0 80 0 - 5.4-5.6 HB ILE 33 - QG2 THR 70 far 0 78 0 - 5.6-6.8 HB3 ARG 66 - QG2 THR 30 far 0 76 0 - 7.0-7.9 HB3 GLU 72 - QG2 THR 30 far 0 93 0 - 7.3-8.1 HB VAL 67 - QG2 THR 70 far 0 81 0 - 7.5-8.1 HB VAL 67 - QG2 THR 30 far 0 98 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 7664 from cnoeabs.peaks (2.08, 1.28, 21.66 ppm; 5.59 A): 1 out of 5 assignments used, quality = 0.45: HB2 GLU 72 + QG2 THR 70 OK 45 51 100 87 4.5-5.6 4.6/8947=66, 8679/4.0=40 HB2 GLU 72 - QG2 THR 30 far 3 68 5 - 6.2-7.2 QE MET 27 - QG2 THR 30 far 0 83 0 - 6.9-7.5 QE MET 27 - QG2 THR 70 far 0 64 0 - 7.2-7.8 HB3 ARG 65 - QG2 THR 70 far 0 71 0 - 9.0-10.3 Violated in 1 structures by 0.00 A. Peak 7665 from cnoeabs.peaks (1.50, 1.28, 21.66 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.98: HG13 ILE 33 + QG2 THR 30 OK 98 98 100 100 1.9-1.9 2.1/7747=79, 1.8/7409=68...(19) HG13 ILE 33 - QG2 THR 70 poor 16 81 20 - 4.2-5.4 Violated in 0 structures by 0.00 A. Peak 7666 from cnoeabs.peaks (2.89, 1.28, 21.66 ppm; 4.16 A increased from 3.51 A): 3 out of 10 assignments used, quality = 0.93: HB2 HIS 68 + QG2 THR 70 OK 85 85 100 100 3.7-4.0 8593=99, 3.9/7671=31...(6) HB2 HIS 68 + QG2 THR 30 OK 38 100 40 95 4.6-4.9 7667/2.1=69...(8) HB3 ASP 73 + QG2 THR 70 OK 25 84 35 87 4.3-5.0 8658/4.0=49...(6) HB3 HIS 68 - QG2 THR 70 far 8 85 10 - 4.3-5.4 HB3 ASP 73 - QG2 THR 30 far 0 100 0 - 5.7-6.5 HB3 HIS 68 - QG2 THR 30 far 0 100 0 - 5.9-6.3 HE3 LYS 37 - QG2 THR 30 far 0 92 0 - 7.8-11.5 HE2 LYS 21 - QG2 THR 30 far 0 73 0 - 8.9-12.4 HE3 LYS 37 - QG2 THR 70 far 0 73 0 - 9.2-13.3 HB2 CYS 54 - QG2 THR 30 far 0 78 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 7667 from cnoeabs.peaks (2.89, 4.12, 69.70 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.96: HB2 HIS 68 + HB THR 30 OK 96 100 100 96 3.2-3.6 8590/915=52, 8585=34...(9) HB3 HIS 68 - HB THR 30 far 5 100 5 - 4.9-5.3 HB3 ASP 73 - HB THR 30 far 0 100 0 - 6.7-7.6 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 9 assignments used, quality = 1.00: HB2 HIS 68 + HA THR 30 OK 95 100 100 95 2.5-3.5 7667/3.0=53, 8590/3.0=50...(8) HB3 ASP 73 + HA PHE 74 OK 95 97 100 98 3.8-4.2 7023/3.0=56...(10) HB3 HIS 68 + HA THR 30 OK 90 100 95 95 3.5-5.2 ~7667=35, ~7669=35...(10) HB2 CYS 54 - HA PHE 74 far 0 73 0 - 6.9-8.2 HE3 LYS 37 - HA PHE 74 far 0 87 0 - 7.6-11.2 HG3 MET 42 - HA PHE 74 far 0 69 0 - 8.6-9.5 HB3 ASP 73 - HA THR 30 far 0 100 0 - 8.9-9.6 HE2 LYS 80 - HA PHE 74 far 0 84 0 - 9.5-12.5 HE3 LYS 80 - HA PHE 74 far 0 56 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 7670 from cnoeabs.peaks (7.26, 1.28, 21.66 ppm; 4.42 A): 1 out of 7 assignments used, quality = 1.00: H ILE 33 + QG2 THR 30 OK 100 100 100 100 1.9-2.8 7733=97, 6394/7735=65...(8) QE PHE 74 - QG2 THR 30 far 0 81 0 - 5.5-6.0 H ILE 33 - QG2 THR 70 far 0 85 0 - 5.9-7.3 QE PHE 74 - QG2 THR 70 far 0 62 0 - 6.6-7.8 HD22 ASN 28 - QG2 THR 70 far 0 84 0 - 7.3-8.8 HD22 ASN 28 - QG2 THR 30 far 0 100 0 - 8.0-9.0 HE ARG 63 - QG2 THR 70 far 0 81 0 - 9.6-12.3 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 = 0.75: HD2 HIS 68 + QG2 THR 70 OK 66 85 90 87 2.5-5.9 3.9/8593=64, 8604=46...(4) HD2 HIS 68 + QG2 THR 30 OK 26 100 30 88 5.0-5.7 7674/3.2=56, 7673/2.1=37...(5) HD21 ASN 28 - QG2 THR 70 far 0 58 0 - 6.8-9.4 HD21 ASN 28 - QG2 THR 30 far 0 76 0 - 7.2-9.3 Violated in 2 structures by 0.00 A. Peak 7673 from cnoeabs.peaks (6.80, 4.12, 69.70 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.93: HD2 HIS 68 + HB THR 30 OK 93 93 100 99 3.8-4.5 3.9/7667=88, 7674/3.0=79...(5) Violated in 0 structures by 0.00 A. Peak 7674 from cnoeabs.peaks (6.81, 4.03, 62.73 ppm; 5.13 A increased from 4.83 A): 1 out of 2 assignments used, quality = 0.91: HD2 HIS 68 + HA THR 30 OK 91 100 100 91 2.3-4.9 7673/3.0=46, 8589=36...(6) HD21 ASN 28 - HA THR 30 far 7 68 10 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 7676 from cnoeabs.peaks (8.55, 1.28, 21.66 ppm; 5.11 A increased from 4.81 A): 2 out of 4 assignments used, quality = 0.97: H VAL 69 + QG2 THR 30 OK 89 93 100 96 4.9-5.5 8633/6362=70...(7) H VAL 69 + QG2 THR 70 OK 73 74 100 99 4.7-4.9 4.6/8593=63, 3.0/8652=62...(7) H LEU 35 - QG2 THR 30 far 0 95 0 - 6.0-6.5 H LEU 35 - QG2 THR 70 far 0 76 0 - 9.3-10.3 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 4.0-4.9 3.6/9019=85, 8671=78...(7) Violated in 0 structures by 0.00 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 3.8-4.4 4.7=100 H GLY 32 + HB2 ARG 31 OK 85 85 100 100 4.0-4.6 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 far 11 75 15 - 4.5-8.1 H ILE 33 - HD2 ARG 31 far 4 76 5 - 4.9-8.5 HD22 ASN 28 - HD2 ARG 31 far 0 71 0 - 7.4-13.1 HD22 ASN 28 - HD3 ARG 31 far 0 70 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 7686 from cnoeabs.peaks (0.95, 1.78, 29.34 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.94: QG1 VAL 81 + HB3 GLU 49 OK 94 95 100 100 3.5-4.1 8897=86, 8889/3.0=60...(10) QG2 VAL 81 - HB3 GLU 49 far 0 98 0 - 5.7-6.4 QG2 VAL 69 - HB3 ARG 31 far 0 35 0 - 9.5-11.1 QG2 VAL 69 - HB2 ARG 31 far 0 35 0 - 9.7-10.6 QG1 VAL 69 - HB2 ARG 31 far 0 61 0 - 9.8-10.9 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 4.7-5.9 6380/3.0=42, ~960=40...(9) HB2 ARG 31 + HA2 GLY 32 OK 98 100 100 98 4.9-5.9 6380/3.0=42, ~960=40...(9) HG2 PRO 11 - HA3 GLY 44 far 0 94 0 - 7.2-9.5 HB2 LYS 84 - HA3 GLY 44 far 0 86 0 - 7.4-15.0 HB3 GLU 49 - HA3 GLY 44 far 0 93 0 - 8.3-8.6 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: HB2 ARG 31 + HA3 GLY 32 OK 98 100 100 99 4.5-5.8 6380/3.0=43, 7688/1.8=42...(9) HB3 ARG 31 + HA3 GLY 32 OK 98 100 100 99 4.6-5.8 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): 1 out of 2 assignments used, quality = 1.00: H THR 30 + HB ILE 33 OK 100 100 100 100 3.2-4.0 7646/3.2=89...(12) HE22 GLN 71 - HB ILE 33 far 0 100 0 - 6.4-8.4 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 2.2-2.3 6436/7737=69, 7777=65...(11) H VAL 69 - QG2 ILE 33 far 0 100 0 - 6.7-7.3 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 = 0.99: H THR 30 + QG2 ILE 33 OK 98 98 100 100 4.2-4.9 7646/3.3=87, 7693/2.1=75...(13) HE22 GLN 71 + QG2 ILE 33 OK 72 100 75 96 4.5-6.4 7753/6404=64...(9) H SER 24 - QG2 ILE 33 far 0 100 0 - 7.7-8.2 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 3.1-4.0 8676=96, 8677/2.1=90...(16) Violated in 0 structures by 0.00 A. Peak 7697 from cnoeabs.peaks (8.17, 1.11, 28.83 ppm; 5.45 A increased from 5.13 A): 2 out of 7 assignments used, quality = 1.00: H THR 30 + HG12 ILE 33 OK 100 100 100 100 4.8-5.2 7646/2.1=100...(8) HE22 GLN 71 + HG12 ILE 33 OK 85 100 85 100 3.7-6.3 7753/6405=62...(11) H VAL 53 - HG3 ARG 16 far 0 77 0 - 8.5-11.9 H SER 24 - HG13 ILE 19 far 0 94 0 - 8.9-9.3 H GLY 52 - HG13 ILE 19 far 0 75 0 - 9.2-10.1 H GLY 52 - HG3 ARG 16 far 0 58 0 - 9.4-12.9 H VAL 53 - HG13 ILE 19 far 0 95 0 - 9.8-10.5 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 2.5-3.2 8678=97, 8677/2.1=94...(18) Violated in 0 structures by 0.00 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 4.9-5.6 3.6/7726=82, 8717/2.1=81...(7) Violated in 0 structures by 0.00 A. Peak 7700 from cnoeabs.peaks (8.18, 1.51, 28.83 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: H THR 30 + HG13 ILE 33 OK 100 100 100 100 3.4-3.9 7646/2.1=99...(10) HE22 GLN 71 + HG13 ILE 33 OK 49 100 50 98 5.1-7.1 7753/6406=58...(9) 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 3.7-3.8 8677=100, 3.0/8682=69...(17) Violated in 0 structures by 0.00 A. Peak 7702 from cnoeabs.peaks (8.17, 0.91, 13.91 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: H THR 30 + QD1 ILE 33 OK 100 100 100 100 2.3-2.8 7646=100, 6362/7747=58...(15) HE22 GLN 71 - QD1 ILE 33 far 0 100 0 - 4.8-7.2 H GLY 52 - QD1 ILE 19 far 0 36 0 - 7.3-7.6 H VAL 53 - QD1 ILE 19 far 0 50 0 - 7.5-7.8 H SER 24 - QD1 ILE 33 far 0 98 0 - 7.7-8.3 H SER 24 - QD1 ILE 19 far 0 49 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 7703 from cnoeabs.peaks (8.34, 0.91, 13.91 ppm; 5.73 A increased from 5.39 A): 1 out of 2 assignments used, quality = 0.98: H LEU 29 + QD1 ILE 33 OK 98 99 100 100 5.1-5.5 6347/7635=84...(5) H ALA 57 - QD1 ILE 33 far 0 76 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 7704 from cnoeabs.peaks (8.55, 0.91, 13.91 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.99: H LEU 35 + QD1 ILE 33 OK 93 93 100 100 4.5-4.9 7777/3.3=81, 4.7/7746=69...(7) H VAL 69 + QD1 ILE 33 OK 81 92 100 88 4.3-4.9 8633/7646=73...(4) H ASN 12 - QD1 ILE 19 far 5 50 10 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 7705 from cnoeabs.peaks (8.55, 1.11, 28.83 ppm; 5.99 A): 2 out of 4 assignments used, quality = 0.97: H LEU 35 + HG12 ILE 33 OK 93 93 100 100 4.5-5.0 7777/3.2=88, 4.6/6405=76...(7) H ASN 12 + HG3 ARG 16 OK 59 77 95 80 5.8-7.9 4.3/8566=74, 6012/3.0=20 H VAL 69 - HG12 ILE 33 far 0 92 0 - 7.5-8.1 H ASN 12 - HG13 ILE 19 far 0 95 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 7706 from cnoeabs.peaks (7.15, 0.91, 13.91 ppm; 3.61 A): 1 out of 8 assignments used, quality = 0.94: QD PHE 74 + QD1 ILE 33 OK 94 99 100 95 1.9-2.2 8662/8682=40...(13) HZ PHE 74 - QD1 ILE 33 far 0 99 0 - 4.4-4.7 HD2 HIS 23 - QD1 ILE 19 far 0 52 0 - 4.6-5.1 QD TYR 60 - QD1 ILE 33 far 0 90 0 - 7.0-7.4 H ARG 25 - QD1 ILE 33 far 0 100 0 - 8.4-9.1 QD PHE 74 - QD1 ILE 19 far 0 50 0 - 9.1-9.5 HZ PHE 74 - QD1 ILE 19 far 0 51 0 - 9.2-10.1 H ARG 25 - QD1 ILE 19 far 0 52 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 7707 from cnoeabs.peaks (7.15, 1.51, 28.83 ppm; 6.37 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 74 + HG13 ILE 33 OK 100 100 100 100 4.0-4.6 7706/2.1=97, 7708/3.2=86...(12) HZ PHE 74 - HG13 ILE 33 far 0 100 0 - 7.7-8.1 QD TYR 60 - HG13 ILE 33 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7708 from cnoeabs.peaks (7.16, 0.67, 17.08 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.97: QD PHE 74 + QG2 ILE 33 OK 97 97 100 100 3.7-4.4 7706/3.3=80...(13) HZ PHE 74 - QG2 ILE 33 far 10 98 10 - 5.3-5.7 H ARG 25 - QG2 ILE 33 far 0 100 0 - 8.4-9.3 QD TYR 60 - QG2 ILE 33 far 0 95 0 - 9.4-9.9 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 6 assignments used, quality = 1.00: QD PHE 74 + HG12 ILE 33 OK 97 97 100 100 3.2-4.2 7706/2.1=100...(12) HD2 HIS 23 + HG13 ILE 19 OK 97 97 100 99 5.1-5.3 7379/3.1=95, 7378/329=76 HZ PHE 74 - HG12 ILE 33 far 0 98 0 - 6.8-7.4 HD2 HIS 23 - HG3 ARG 16 far 0 80 0 - 7.3-10.7 QD PHE 74 - HG3 ARG 16 far 0 75 0 - 8.4-11.4 QD TYR 60 - HG12 ILE 33 far 0 95 0 - 9.3-10.1 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 2 assignments used, quality = 1.00: HB THR 30 + HB ILE 33 OK 96 96 100 100 4.5-5.3 2.1/7735=86, 7658=78...(17) HA ARG 31 + HB ILE 33 OK 90 99 100 90 4.7-5.3 7713/6394=87, 7732/2.1=26 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 1 assignment used, quality = 0.97: HA GLN 71 + QG2 ILE 33 OK 97 97 100 100 4.0-4.4 8697=94, 8682/3.3=76...(28) Violated in 0 structures by 0.00 A. Peak 7716 from cnoeabs.peaks (3.75, 0.67, 17.08 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 35 + QG2 ILE 33 OK 99 100 100 99 3.2-3.5 1070/7743=80...(8) HA3 GLY 32 - QG2 ILE 33 far 0 65 0 - 5.6-6.0 HA ARG 36 - QG2 ILE 33 far 0 99 0 - 6.6-6.9 HA GLU 75 - QG2 ILE 33 far 0 65 0 - 7.4-8.0 HA ALA 57 - QG2 ILE 33 far 0 100 0 - 8.4-8.9 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 4.5-4.5 4.9=100 HA GLN 71 + HA ILE 33 OK 68 68 100 100 3.4-4.0 3.0/7721=84, 3.0/8672=64...(12) 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 = 0.96: HB2 ASN 34 + HA ILE 33 OK 96 97 100 99 4.1-4.9 6409/6402=84, 7763=80...(4) Violated in 1 structures by 0.01 A. Peak 7719 from cnoeabs.peaks (2.59, 4.03, 61.08 ppm; 5.11 A increased from 4.81 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 34 + HA ILE 33 OK 100 100 100 100 4.2-5.1 6410/6402=93...(4) HG3 GLU 75 - HA ILE 33 far 0 78 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 7720 from cnoeabs.peaks (2.46, 4.03, 61.08 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.98: HG3 GLN 71 + HA ILE 33 OK 98 98 100 100 4.1-5.4 3.0/7721=86, 3.0/8672=67...(8) Violated in 1 structures by 0.00 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 2.0-2.7 8674=58, 3.0/8673=50...(12) 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 3.8-4.2 7656=99, 2.1/7665=89...(17) HA ARG 31 - HG13 ILE 33 far 0 96 0 - 6.4-7.1 HA ASP 73 - HG13 ILE 33 far 0 99 0 - 7.9-8.7 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 1 assignment used, quality = 0.99: HA GLN 71 + HG13 ILE 33 OK 99 99 100 100 2.5-3.3 8682/2.1=96, 8680=92...(23) 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 2.7-3.7 7729/2.1=91, 7293/1.8=84...(17) Violated in 0 structures by 0.00 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 2.8-3.3 8682=100, 3.0/8677=54...(23) HA3 GLY 58 - QD1 ILE 33 far 0 97 0 - 7.9-8.3 HA THR 55 - QD1 ILE 33 far 0 97 0 - 8.8-9.2 HA3 GLY 52 - QD1 ILE 19 far 0 37 0 - 9.2-9.4 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 4.0-4.5 3.0/8682=79...(18) HG3 GLU 14 - QD1 ILE 19 far 0 25 0 - 7.3-9.8 HG2 GLU 14 - QD1 ILE 19 far 0 25 0 - 7.4-9.9 HG2 MET 76 - QD1 ILE 33 far 0 63 0 - 9.4-10.4 Violated in 2 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 = 0.97: HB THR 30 + QD1 ILE 33 OK 96 96 100 100 3.7-4.1 7653=83, 2.1/7747=82...(15) HA3 GLY 47 + QD1 ILE 19 OK 34 36 100 96 2.5-3.9 1.8/8092=67, 8095=57...(10) HA ARG 31 - QD1 ILE 33 far 0 99 0 - 6.0-6.4 HA ASP 73 - QD1 ILE 33 far 0 96 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 7732 from cnoeabs.peaks (4.12, 0.67, 17.08 ppm; 6.18 A increased from 5.49 A): 2 out of 3 assignments used, quality = 1.00: HB THR 30 + QG2 ILE 33 OK 98 98 100 100 5.6-6.2 2.1/7736=99, 7653/3.3=93...(17) HA ARG 31 + QG2 ILE 33 OK 97 100 100 97 5.2-6.2 7713/6395=94, 7714/2.1=47 HA ASP 73 - QG2 ILE 33 far 0 98 0 - 8.7-9.1 Violated in 0 structures by 0.00 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 2.8-3.3 7733/3.0=91...(13) QG2 THR 70 + HA ILE 33 OK 23 76 40 75 5.8-6.9 4.0/8670=57...(3) HG2 LYS 37 - HA ILE 33 far 0 99 0 - 8.2-9.7 QG2 VAL 78 - HA ILE 33 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 7735 from cnoeabs.peaks (1.28, 1.90, 37.79 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 30 + HB ILE 33 OK 100 100 100 100 1.9-2.6 7747/3.2=74...(17) QG2 THR 70 - HB ILE 33 far 0 85 0 - 5.6-6.8 QG2 VAL 78 - HB ILE 33 far 0 100 0 - 9.7-10.3 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 3.3-3.8 7747/3.3=78, 7735/2.1=75...(18) QG2 THR 70 - QG2 ILE 33 far 0 68 0 - 6.1-6.9 QG2 VAL 78 - QG2 ILE 33 far 0 99 0 - 6.8-7.4 HG2 LYS 37 - QG2 ILE 33 far 0 97 0 - 7.9-8.6 Violated in 0 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 2.0-2.3 2.1/7743=72, 7781=71...(14) QB ALA 61 - QG2 ILE 33 far 0 93 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 7738 from cnoeabs.peaks (1.59, 0.67, 17.08 ppm; 3.88 A): 3 out of 8 assignments used, quality = 1.00: HB3 LEU 29 + QG2 ILE 33 OK 100 100 100 100 2.8-3.4 7636=71, 3.1/7638=59...(16) HB3 LEU 35 + QG2 ILE 33 OK 96 97 100 99 4.1-4.5 3.1/7743=63, 3.0/7737=63...(12) HG12 ILE 38 + QG2 ILE 33 OK 29 68 100 43 3.7-4.3 ~7898=13, 7913/7743=13...(5) HG3 LYS 21 - QG2 ILE 33 far 0 100 0 - 5.6-8.0 HD2 LYS 37 - QG2 ILE 33 far 0 100 0 - 6.0-8.3 HD3 LYS 37 - QG2 ILE 33 far 0 87 0 - 6.2-8.3 HG3 ARG 31 - QG2 ILE 33 far 0 65 0 - 7.3-9.2 HG LEU 20 - QG2 ILE 33 far 0 63 0 - 7.7-8.2 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 7 assignments used, quality = 1.00: HB3 LEU 29 + HB ILE 33 OK 100 100 100 100 3.1-3.6 7636/2.1=83, 7635/3.2=75...(16) HG12 ILE 38 - HB ILE 33 far 0 68 0 - 6.5-6.9 HG3 ARG 31 - HB ILE 33 far 0 65 0 - 6.7-8.8 HB3 LEU 35 - HB ILE 33 far 0 97 0 - 7.2-7.8 HG3 LYS 21 - HB ILE 33 far 0 100 0 - 8.4-11.7 HD2 LYS 37 - HB ILE 33 far 0 100 0 - 8.9-11.1 HD3 LYS 37 - HB ILE 33 far 0 87 0 - 9.3-11.4 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 3.9-4.3 7641/2.1=71, 7749/3.0=63...(16) QD1 LEU 29 + HB ILE 33 OK 78 78 100 100 3.8-4.8 7638/2.1=71, 3.1/7739=60...(16) HG13 ILE 38 - HB ILE 33 far 0 60 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 7741 from cnoeabs.peaks (1.01, 0.67, 17.08 ppm; 3.37 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 29 + QG2 ILE 33 OK 94 95 100 99 2.6-3.4 7638=70, 2.1/7641=48...(18) QD2 LEU 29 + QG2 ILE 33 OK 62 63 100 99 2.9-3.4 2.1/7638=57, 3.1/7636=36...(18) HG13 ILE 38 - QG2 ILE 33 poor 17 83 20 - 3.8-4.4 QG1 VAL 50 - QG2 ILE 33 far 0 87 0 - 7.9-8.3 QG2 ILE 19 - QG2 ILE 33 far 0 95 0 - 9.5-9.9 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 4.2-4.5 7743/2.1=100...(13) Violated in 0 structures by 0.00 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 1.8-2.2 2.1/7737=62, 7793/3.3=40...(17) Violated in 0 structures by 0.00 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 3.4-3.8 7793/2.1=84, 7743/3.2=79...(14) QD2 LEU 35 - HG3 ARG 16 far 0 79 0 - 7.5-9.7 QD2 LEU 35 - HG13 ILE 19 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7745 from cnoeabs.peaks (0.07, 1.51, 28.83 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 35 + HG13 ILE 33 OK 100 100 100 100 4.7-4.8 8982=92, 7793/2.1=88...(14) Violated in 1 structures by 0.00 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 2.3-2.8 7793=90, 7743/3.3=66...(15) QD2 LEU 35 - QD1 ILE 19 far 0 47 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 7747 from cnoeabs.peaks (1.29, 0.91, 13.91 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.99: QG2 THR 30 + QD1 ILE 33 OK 99 99 100 100 2.3-2.6 7654=87, 7665/2.1=58...(20) QG2 THR 70 - QD1 ILE 33 far 3 68 5 - 4.2-4.8 HD3 LYS 51 - QD1 ILE 19 far 0 44 0 - 6.3-9.3 QG2 VAL 78 - QD1 ILE 33 far 0 99 0 - 6.5-7.1 QG2 VAL 78 - QD1 ILE 19 far 0 50 0 - 7.4-8.0 HD2 LYS 51 - QD1 ILE 19 far 0 43 0 - 7.6-9.1 HG2 LYS 37 - QD1 ILE 33 far 0 97 0 - 8.6-9.9 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 4 assignments used, quality = 0.99: QG2 THR 30 + HG13 ILE 33 OK 97 97 100 100 1.9-1.9 7665=95, 7654/2.1=88...(19) QG2 THR 70 + HG13 ILE 33 OK 74 99 95 79 4.2-5.4 4.0/7698=50, 922/7656=25...(6) QG2 VAL 78 - HG13 ILE 33 far 0 97 0 - 8.9-9.4 HG2 LYS 37 - HG13 ILE 33 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 7749 from cnoeabs.peaks (1.01, 1.51, 28.83 ppm; 4.59 A increased from 4.32 A): 1 out of 3 assignments used, quality = 0.73: QD2 LEU 29 + HG13 ILE 33 OK 73 73 100 100 4.3-4.6 7641/3.2=51, ~7638=47...(17) QD1 LEU 29 - HG13 ILE 33 far 0 89 0 - 5.3-6.0 HG13 ILE 38 - HG13 ILE 33 far 0 73 0 - 6.1-6.9 Violated in 2 structures by 0.00 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 0 81 0 - 6.3-6.8 HB2 ARG 31 - QG2 ILE 33 far 0 73 0 - 7.1-8.2 HB3 LYS 21 - QG2 ILE 33 far 0 90 0 - 7.2-7.6 HB3 ARG 31 - QG2 ILE 33 far 0 73 0 - 7.2-8.1 HG2 ARG 25 - QG2 ILE 33 far 0 97 0 - 8.4-11.1 HG3 ARG 25 - QG2 ILE 33 far 0 95 0 - 8.8-11.6 Violated in 20 structures by 1.20 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 2.1-4.4 8691/1.8=97, 1.7/7757=97...(9) H THR 30 - HB2 ASN 34 far 0 100 0 - 9.4-10.2 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 1.9-3.5 1.7/7760=97, 8691=96...(9) H THR 30 - HB3 ASN 34 far 0 98 0 - 9.6-10.7 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 2.5-4.4 8694=95, 7760/1.8=71...(9) Violated in 1 structures by 0.00 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 3.1-4.7 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 3.0-4.6 7859/1.8=85, 7858=73...(10) 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 1.9-4.5 8694/1.8=86, 1.7/8691=82...(10) 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 4.1-4.9 7718=97, 6402/6409=92...(4) HA2 GLY 32 - HB2 ASN 34 far 0 97 0 - 5.9-7.6 HA PHE 74 - HB2 ASN 34 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7764 from cnoeabs.peaks (4.03, 2.59, 38.06 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 33 + HB3 ASN 34 OK 100 100 100 100 4.2-5.1 7719=100, 6402/6410=96...(4) HA2 GLY 32 - HB3 ASN 34 far 0 97 0 - 6.0-7.8 HA PHE 74 - HB3 ASN 34 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 7767 from cnoeabs.peaks (1.65, 2.98, 38.06 ppm; 4.25 A increased from 4.00 A): 2 out of 3 assignments used, quality = 0.98: HB3 LYS 37 + HB2 ASN 34 OK 92 92 100 100 2.7-4.2 7835=45, 8689/8692=43...(21) HB2 LYS 37 + HB2 ASN 34 OK 78 87 90 100 2.7-4.9 7835=43, 4.0/7859=41...(19) HG3 ARG 31 - HB2 ASN 34 far 0 60 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 7768 from cnoeabs.peaks (1.65, 2.59, 38.06 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.99: HB3 LYS 37 + HB3 ASN 34 OK 92 92 100 100 2.2-4.4 8689/8691=48...(21) HB2 LYS 37 + HB3 ASN 34 OK 86 87 100 99 2.5-4.2 4.0/7759=39, 7767/1.8=35...(19) Violated in 0 structures by 0.00 A. Peak 7778 from cnoeabs.peaks (0.73, 3.75, 56.62 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 17 + HA LEU 35 OK 100 100 100 100 3.6-3.9 7320/3.0=68, 7813/3.6=54...(15) QD1 LEU 20 - HA LEU 35 far 0 95 0 - 4.6-4.8 Violated in 0 structures by 0.00 A. Peak 7779 from cnoeabs.peaks (0.73, 1.06, 41.37 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 17 + HB2 LEU 35 OK 97 97 100 100 1.9-2.3 7320=97, 7778/3.0=45...(16) QD1 LEU 20 - HB2 LEU 35 far 0 99 0 - 4.6-5.0 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 3.3-3.6 8970=78, 2.1/8971=55...(24) QD1 LEU 17 + HB3 LEU 35 OK 97 97 100 100 1.9-2.1 7779/1.8=72, 7321=53...(18) 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 2.0-2.3 7737=94, 7743/2.1=81...(14) Violated in 0 structures by 0.00 A. Peak 7782 from cnoeabs.peaks (0.74, 0.07, 20.80 ppm; 3.30 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + QD2 LEU 35 OK 97 98 100 99 3.4-3.6 7328/2.1=47, 7320/3.1=47...(19) QD2 LEU 20 + QD2 LEU 35 OK 84 85 100 99 2.5-3.1 7438=55, 2.1/7439=43...(26) QG2 ILE 38 + QD2 LEU 35 OK 76 83 100 92 3.3-3.8 2.1/7789=38, 3.2/7912=34...(11) QD1 LEU 20 - QD2 LEU 35 far 0 71 0 - 3.9-4.1 QD1 ILE 22 - QD2 LEU 35 far 0 95 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 7783 from cnoeabs.peaks (0.74, 0.60, 25.39 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + QD1 LEU 35 OK 100 100 100 100 2.1-2.4 7328=61, 2.1/7784=55...(28) QD2 LEU 20 + QD1 LEU 35 OK 64 65 100 98 3.6-4.1 7438/2.1=39, 3.1/7434=35...(24) QD1 LEU 20 - QD1 LEU 35 far 4 89 5 - 4.0-4.4 QG2 ILE 38 - QD1 LEU 35 far 0 63 0 - 5.3-5.7 QD1 ILE 22 - QD1 LEU 35 far 0 81 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 7784 from cnoeabs.peaks (0.88, 0.60, 25.39 ppm; 3.97 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.60: QD2 LEU 17 + QD1 LEU 35 OK 60 60 100 100 3.8-4.0 2.1/7328=65, 2.1/8981=61...(18) QD1 ILE 19 - QD1 LEU 35 far 0 95 0 - 7.4-7.8 QD1 LEU 41 - QD1 LEU 35 far 0 81 0 - 8.0-8.6 QD2 LEU 41 - QD1 LEU 35 far 0 99 0 - 9.3-10.2 Violated in 1 structures by 0.00 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 2.6-4.3 7463=97, 432/7458=51...(14) QG2 THR 30 - QD1 LEU 35 far 0 57 0 - 6.0-6.4 QG2 VAL 78 - QD1 LEU 35 far 0 60 0 - 7.0-7.4 QG2 THR 70 - QD1 LEU 35 far 0 97 0 - 8.7-9.4 HG2 LYS 37 - QD1 LEU 35 far 0 65 0 - 9.7-9.9 Violated in 3 structures by 0.04 A. Peak 7786 from cnoeabs.peaks (1.79, 0.60, 25.39 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 21 + QD1 LEU 35 OK 100 100 100 100 3.8-4.1 2.9/7785=84, 3.0/7458=83...(15) HG2 ARG 25 - QD1 LEU 35 far 0 100 0 - 5.8-8.8 HG3 ARG 25 - QD1 LEU 35 far 0 100 0 - 6.1-9.1 HB2 ARG 31 - QD1 LEU 35 far 0 98 0 - 9.5-11.1 HB3 ARG 31 - QD1 LEU 35 far 0 98 0 - 9.9-10.8 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 9 assignments used, quality = 1.00: HB2 LEU 20 + QD1 LEU 35 OK 100 100 100 100 3.3-3.6 1.8/7434=67, 7788/2.1=59...(28) HB2 LYS 21 + QD1 LEU 35 OK 87 97 90 100 4.1-5.0 2.9/7785=70, 3.0/7458=69...(14) HB ILE 19 - QD1 LEU 35 far 0 97 0 - 7.0-7.4 HG12 ILE 19 - QD1 LEU 35 far 0 97 0 - 7.9-8.4 HG2 GLU 13 - QD1 LEU 35 far 0 73 0 - 8.0-8.5 HB3 GLU 14 - QD1 LEU 35 far 0 93 0 - 8.5-10.2 HB2 GLU 14 - QD1 LEU 35 far 0 100 0 - 8.6-9.9 HG2 GLU 75 - QD1 LEU 35 far 0 63 0 - 9.1-11.6 HB2 GLU 75 - QD1 LEU 35 far 0 83 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 7788 from cnoeabs.peaks (1.99, 0.07, 20.80 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.97: HB2 LEU 20 + QD2 LEU 35 OK 97 97 100 100 3.9-4.1 1.8/7436=85, 7432=84...(22) HB2 LYS 21 - QD2 LEU 35 far 0 100 0 - 6.1-7.2 HG2 GLU 75 - QD2 LEU 35 far 0 78 0 - 6.7-9.1 HB2 GLU 75 - QD2 LEU 35 far 0 93 0 - 6.8-8.6 HB ILE 19 - QD2 LEU 35 far 0 100 0 - 7.6-7.9 HG2 GLU 13 - QD2 LEU 35 far 0 87 0 - 8.4-9.1 HG12 ILE 19 - QD2 LEU 35 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 7789 from cnoeabs.peaks (2.10, 0.07, 20.80 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: HB ILE 38 + QD2 LEU 35 OK 100 100 100 100 3.2-3.5 7910=79, 2.1/7911=73...(10) QE MET 27 - QD2 LEU 35 far 5 98 5 - 5.0-5.5 HB3 GLU 75 - QD2 LEU 35 far 0 99 0 - 6.7-8.6 HB2 MET 27 - QD2 LEU 35 far 0 78 0 - 6.7-7.4 HB2 LEU 41 - QD2 LEU 35 far 0 99 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 7790 from cnoeabs.peaks (1.99, 1.06, 41.37 ppm; 5.77 A): 1 out of 9 assignments used, quality = 0.98: HB2 LEU 20 + HB2 LEU 35 OK 98 98 100 100 4.8-5.1 7788/3.1=84, 7431/3.1=78...(21) HB2 LYS 21 - HB2 LEU 35 far 0 99 0 - 6.5-7.8 HG2 GLU 13 - HB2 LEU 35 far 0 85 0 - 7.4-8.1 HB2 GLU 14 - HB2 LEU 35 far 0 100 0 - 9.0-10.6 HB3 GLU 14 - HB2 LEU 35 far 0 85 0 - 9.1-10.8 HB ILE 19 - HB2 LEU 35 far 0 99 0 - 9.3-9.7 HB2 GLU 75 - HB2 LEU 35 far 0 92 0 - 9.5-12.0 HG2 GLU 75 - HB2 LEU 35 far 0 76 0 - 9.5-12.9 HG12 ILE 19 - HB2 LEU 35 far 0 100 0 - 9.8-10.8 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 99 2.1-2.5 3.0/1074=70, 7892=70...(9) QD1 LEU 29 - HA LEU 35 far 0 73 0 - 5.7-6.3 QG1 VAL 69 - HA LEU 35 far 0 85 0 - 7.2-7.9 QG1 VAL 50 - HA LEU 35 far 0 85 0 - 7.3-7.6 QG2 VAL 69 - HA LEU 35 far 0 100 0 - 8.9-9.2 QG2 ILE 19 - HA LEU 35 far 0 73 0 - 9.6-9.9 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 5 assignments used, quality = 0.95: QD1 ILE 33 + QD2 LEU 35 OK 95 95 100 100 2.3-2.8 7746=91, 3.3/7743=68...(16) QD1 LEU 41 - QD2 LEU 35 far 0 100 0 - 6.1-6.7 QG1 VAL 78 - QD2 LEU 35 far 0 95 0 - 7.2-7.6 QD2 LEU 41 - QD2 LEU 35 far 0 71 0 - 7.8-8.6 QD1 ILE 19 - QD2 LEU 35 far 0 99 0 - 7.9-8.2 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 3.0-3.4 2.1/7779=100, 7327=80...(16) QD2 LEU 41 - HB2 LEU 35 far 0 90 0 - 9.4-10.8 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 3.6-4.1 7784/3.1=84, ~7320=83...(18) QD1 LEU 41 - HB3 LEU 35 far 0 73 0 - 7.5-8.2 QD1 ILE 19 - HB3 LEU 35 far 0 90 0 - 8.2-8.5 QD2 LEU 41 - HB3 LEU 35 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 7798 from cnoeabs.peaks (3.62, 0.60, 25.39 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 21 + QD1 LEU 35 OK 100 100 100 100 2.6-3.2 7458=100, 432/7785=48...(19) HA ILE 22 - QD1 LEU 35 far 0 99 0 - 6.5-7.1 HA ILE 38 - QD1 LEU 35 far 0 99 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 7799 from cnoeabs.peaks (2.90, 0.60, 25.39 ppm; 6.04 A): 1 out of 4 assignments used, quality = 0.99: HE2 LYS 21 + QD1 LEU 35 OK 99 99 100 100 1.9-4.8 3.6/7785=94, 1.8/7474=84...(13) HB2 CYS 54 - QD1 LEU 35 poor 14 100 40 34 5.7-7.9 8271/7783=19...(3) HB3 ASP 73 - QD1 LEU 35 far 0 95 0 - 9.0-9.6 HE3 LYS 37 - QD1 LEU 35 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 7800 from cnoeabs.peaks (4.06, 0.60, 25.39 ppm; 5.44 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 24 + QD1 LEU 35 OK 100 100 100 100 3.5-4.3 7529=94, 2.8/7802=86...(11) HA ILE 33 - QD1 LEU 35 far 0 73 0 - 6.5-6.8 HA PHE 74 - QD1 LEU 35 far 0 60 0 - 7.6-8.2 HA THR 30 - QD1 LEU 35 far 0 73 0 - 8.6-9.2 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 100 100 100 100 5.2-5.6 7450/7785=62...(12) HB2 SER 24 + QD1 LEU 35 OK 99 99 100 100 4.0-4.6 2.8/7802=87, 1.8/7529=86...(9) HA VAL 69 - QD1 LEU 35 far 0 95 0 - 9.2-9.7 HA MET 27 - QD1 LEU 35 far 0 78 0 - 9.2-9.9 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 2.6-4.4 8975/7458=62...(7) Violated in 0 structures by 0.00 A. Peak 7803 from cnoeabs.peaks (8.17, 0.07, 20.80 ppm; 6.20 A increased from 5.22 A): 3 out of 6 assignments used, quality = 1.00: H SER 24 + QD2 LEU 35 OK 100 100 100 100 5.6-6.3 7524/2.1=90...(8) H THR 30 + QD2 LEU 35 OK 94 95 100 100 5.8-6.2 7646/7746=86...(8) HE22 GLN 71 + QD2 LEU 35 OK 78 98 80 99 5.0-7.3 8709/7912=86...(7) H HIS 23 - QD2 LEU 35 poor 18 60 30 - 6.6-7.3 H VAL 53 - QD2 LEU 35 far 0 100 0 - 8.4-8.9 H GLY 52 - QD2 LEU 35 far 0 60 0 - 10.0-10.4 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 2 assignments used, quality = 0.92: QE PHE 74 + QD2 LEU 35 OK 92 93 100 98 2.6-3.5 7612/7643=62...(10) HE ARG 16 - QD2 LEU 35 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 7805 from cnoeabs.peaks (7.16, 0.07, 20.80 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 74 + QD2 LEU 35 OK 93 93 100 99 3.0-3.6 2.2/7804=63...(12) HZ PHE 74 + QD2 LEU 35 OK 81 95 100 86 3.1-3.8 2.2/7804=63...(7) H LYS 37 - QD2 LEU 35 far 0 63 0 - 5.4-5.7 H ARG 25 - QD2 LEU 35 far 0 100 0 - 6.8-7.7 HD2 HIS 23 - QD2 LEU 35 far 0 100 0 - 7.8-8.3 QD TYR 60 - QD2 LEU 35 far 0 98 0 - 8.8-9.2 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 4.5-4.7 7908=99, 6481/1070=91...(10) Violated in 0 structures by 0.00 A. Peak 7807 from cnoeabs.peaks (8.16, 0.60, 25.39 ppm; 5.43 A): 2 out of 6 assignments used, quality = 1.00: H SER 24 + QD1 LEU 35 OK 100 100 100 100 5.0-5.5 7524=89, 7512/7802=80...(13) H HIS 23 + QD1 LEU 35 OK 23 68 45 77 5.8-6.4 4.6/7524=52...(5) H THR 30 - QD1 LEU 35 far 0 90 0 - 6.8-7.3 HE22 GLN 71 - QD1 LEU 35 far 0 96 0 - 7.3-9.2 H VAL 53 - QD1 LEU 35 far 0 100 0 - 9.6-10.0 H ALA 15 - QD1 LEU 35 far 0 63 0 - 9.6-9.9 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 4 assignments used, quality = 1.00: HZ PHE 74 + QD1 LEU 35 OK 95 98 100 97 4.2-5.1 ~7804=72, 7805/2.1=46...(9) QD PHE 74 + QD1 LEU 35 OK 94 97 100 97 5.0-5.6 ~7804=72, 7805/2.1=52...(6) H ARG 25 + QD1 LEU 35 OK 30 100 30 99 6.0-6.9 7515/7802=70...(7) HD2 HIS 23 - QD1 LEU 35 far 0 100 0 - 7.6-8.2 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 2 assignments used, quality = 0.95: H ALA 39 + HA LEU 35 OK 95 96 100 100 3.7-4.1 6500/6481=79...(14) H SER 24 - HA LEU 35 far 0 63 0 - 9.5-10.1 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 1 assignment used, quality = 1.00: H LYS 37 + HA LEU 35 OK 100 100 100 100 3.9-4.4 6461/3.6=89...(10) 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 = 0.96: HG SER 24 + QD2 LEU 35 OK 96 96 100 100 3.3-5.5 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 3.0-3.6 3.1/7816=95, 3.1/7815=90...(16) HG3 ARG 16 - HA ARG 36 far 3 68 5 - 5.9-7.4 QG2 VAL 53 - HA ARG 36 far 0 100 0 - 9.6-9.9 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 2.0-2.7 2.1/7816=80, 7339=74...(21) QD2 LEU 41 - HA ARG 36 far 0 83 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 7816 from cnoeabs.peaks (0.73, 3.75, 59.95 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 17 + HA ARG 36 OK 99 99 100 100 2.7-3.3 2.1/7815=54, 7338=49...(22) QD1 LEU 20 - HA ARG 36 far 0 97 0 - 5.0-5.2 Violated in 1 structures by 0.00 A. Peak 7817 from cnoeabs.peaks (0.85, 1.83, 28.29 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 17 + HB2 ARG 36 OK 100 100 100 100 2.5-3.3 7325=100, 2.1/7322=77...(18) QD2 LEU 41 - HB2 ARG 36 far 0 83 0 - 9.0-10.9 QD2 LEU 41 - HB3 GLU 56 far 0 68 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 7818 from cnoeabs.peaks (0.74, 1.83, 28.29 ppm; 5.27 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + HB2 ARG 36 OK 100 100 100 100 3.9-4.2 7322=99, 2.1/7325=96...(18) QD1 LEU 20 - HB2 ARG 36 far 0 89 0 - 6.7-7.0 QG2 ILE 38 - HB3 GLU 56 far 0 50 0 - 6.9-7.3 QD2 LEU 20 - HB3 GLU 56 far 0 53 0 - 7.5-7.9 QD2 LEU 20 - HB2 ARG 36 far 0 65 0 - 7.6-8.1 QG2 ILE 38 - HB2 ARG 36 far 0 63 0 - 7.8-8.1 QD1 LEU 20 - HB3 GLU 56 far 0 74 0 - 9.7-10.2 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 5.5-5.8 6733/6736=82...(9) QG2 VAL 53 + HB3 GLU 56 OK 82 82 100 100 5.2-5.4 3.2/1774=82...(14) HB2 LEU 17 + HB2 ARG 36 OK 81 81 100 100 4.8-5.6 3.1/7325=89, 3.1/7322=87...(14) HG3 ARG 16 - HB2 ARG 36 far 0 93 0 - 8.1-9.6 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 3 assignments used, quality = 0.97: QD2 LEU 17 + HB3 ARG 36 OK 97 97 100 100 3.8-4.6 7325/1.8=86, 7815/3.0=76...(18) QD2 LEU 41 - HB3 ARG 36 far 0 96 0 - 7.9-9.9 QD2 LEU 41 - HB2 GLU 56 far 0 84 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 7821 from cnoeabs.peaks (0.74, 1.92, 28.29 ppm; 5.61 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 17 + HB3 ARG 36 OK 100 100 100 100 4.7-5.2 7322/1.8=99, 2.1/7820=95...(19) QG2 ILE 38 - HB2 GLU 56 far 0 61 0 - 6.3-6.6 QD2 LEU 20 - HB2 GLU 56 far 0 64 0 - 6.4-6.8 QD1 LEU 20 - HB3 ARG 36 far 0 81 0 - 7.3-7.6 QG2 ILE 38 - HB3 ARG 36 far 0 73 0 - 7.5-7.8 QD2 LEU 20 - HB3 ARG 36 far 0 76 0 - 7.7-8.4 QD1 LEU 20 - HB2 GLU 56 far 0 68 0 - 8.5-9.0 HG2 LYS 51 - HB2 GLU 56 far 0 64 0 - 8.6-10.9 HG3 LYS 51 - HB2 GLU 56 far 0 66 0 - 8.9-10.8 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 + HG2 ARG 36 OK 99 99 100 100 3.8-4.3 7325/3.0=62, 7815/3.9=56...(17) QD2 LEU 17 + HG3 ARG 36 OK 94 99 95 100 2.6-4.8 7325/3.0=62, 7815/3.9=56...(17) QD2 LEU 62 - HG2 ARG 65 far 0 78 0 - 6.0-7.0 QD2 LEU 62 - HG3 ARG 65 far 0 80 0 - 7.1-7.9 QD2 LEU 41 - HG2 ARG 36 far 0 90 0 - 7.5-9.5 QD2 LEU 41 - HG3 ARG 36 far 0 90 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 7824 from cnoeabs.peaks (0.84, 3.06, 42.51 ppm; 5.21 A increased from 4.90 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 17 + HD2 ARG 36 OK 99 99 100 100 3.6-4.9 7825/1.8=87, 7325/3.6=76...(12) Violated in 0 structures by 0.00 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 3.8-5.0 7824/1.8=73, 7325/3.6=70...(12) Violated in 3 structures by 0.00 A. Peak 7826 from cnoeabs.peaks (0.74, 3.21, 42.51 ppm; 6.43 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 17 + HD3 ARG 36 OK 100 100 100 100 5.6-6.4 2.1/7825=99, 7322/3.6=95...(13) QD1 LEU 20 - HD3 ARG 36 far 0 89 0 - 8.4-9.0 QD2 LEU 20 - HD3 ARG 36 far 0 65 0 - 9.3-10.1 QG2 ILE 38 - HD3 ARG 36 far 0 63 0 - 9.4-10.1 Violated in 2 structures by 0.00 A. Peak 7828 from cnoeabs.peaks (0.74, 1.54, 27.23 ppm; 5.07 A increased from 4.77 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 17 + HG3 ARG 36 OK 95 100 95 100 4.6-6.0 7322/3.0=82, 7816/3.9=80...(18) QD1 LEU 17 + HG2 ARG 36 OK 95 100 95 100 5.1-5.7 7322/3.0=82, 7816/3.9=80...(19) QD1 LEU 20 - HG3 ARG 36 far 0 87 0 - 6.9-8.1 QD1 LEU 20 - HG2 ARG 36 far 0 87 0 - 7.0-7.5 QD2 LEU 20 - HG2 ARG 36 far 0 68 0 - 8.0-8.6 QG2 ILE 38 - HG2 ARG 36 far 0 65 0 - 8.0-8.2 QD2 LEU 20 - HG3 ARG 36 far 0 68 0 - 8.1-8.8 QG2 ILE 38 - HG3 ARG 36 far 0 65 0 - 8.4-8.8 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 4 assignments used, quality = 1.00: QD1 ILE 38 + HB3 LYS 37 OK 100 100 100 100 3.0-3.8 8987=99, 6499/6487=99...(12) QD1 ILE 38 + HB2 LYS 37 OK 99 99 100 100 4.6-5.1 8987/1.8=100...(11) QD1 LEU 35 - HB3 LYS 37 far 0 65 0 - 7.6-7.9 QD1 LEU 35 - HB2 LYS 37 far 0 65 0 - 8.2-8.9 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 = 0.94: QD1 LEU 41 + HE2 LYS 37 OK 82 87 100 95 1.9-4.1 7861/1.8=47, 7986/3.9=35...(11) QD2 LEU 41 + HE2 LYS 37 OK 65 98 70 95 3.1-5.2 7981=37, ~7861=31...(12) QG1 VAL 78 - HE2 LYS 37 far 0 60 0 - 5.7-8.3 QD1 ILE 33 - HE2 LYS 37 far 0 60 0 - 6.9-10.0 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 7 assignments used, quality = 1.00: HB2 ASN 34 + HB3 LYS 37 OK 100 100 100 100 2.7-4.2 7767=50, 8692/8689=44...(21) HB2 ASN 34 + HB2 LYS 37 OK 94 100 95 100 2.7-4.9 7767/1.8=42, 7767=42...(19) HE3 LYS 26 - HB2 LYS 51 far 0 54 0 - 8.1-15.2 HE2 LYS 26 - HB2 LYS 51 far 0 57 0 - 8.6-16.1 HE3 LYS 84 - HB2 LYS 51 far 0 59 0 - 8.8-19.7 HE2 LYS 84 - HB2 LYS 51 far 0 59 0 - 8.8-19.9 HD2 ARG 16 - HB3 LYS 37 far 0 87 0 - 9.8-11.8 Violated in 0 structures by 0.00 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 5.1-5.9 1.7/7774=91, ~7773=86...(12) Violated in 0 structures by 0.00 A. Peak 7844 from cnoeabs.peaks (7.72, 1.66, 32.01 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: HD21 ASN 34 + HB3 LYS 37 OK 96 96 100 100 3.7-4.6 7775/3.0=61, ~7773=56...(18) HD21 ASN 34 + HB2 LYS 37 OK 95 95 100 100 3.0-3.3 7775/3.0=61, ~7773=56...(17) 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 = 0.65: HD21 ASN 34 + HG3 LYS 37 OK 65 65 100 100 5.2-5.6 1.7/7773=98, 7839/1.8=81...(13) Violated in 0 structures by 0.00 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 2.5-4.5 ~8706=54, 8688/1.8=54...(11) HE21 GLN 71 + HD2 LYS 37 OK 76 76 100 100 2.4-4.3 7850/6475=69, ~8706=54...(10) 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 1.9-3.3 1.7/8689=88, 8687=58...(13) HE21 GLN 71 + HB2 LYS 37 OK 99 100 100 99 3.2-4.8 ~8689=63, 8687/1.8=53...(12) 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 2.1-3.0 7773/3.0=62, 7774/3.0=55...(17) HD22 ASN 34 + HB2 LYS 37 OK 96 96 100 100 1.9-2.3 7773/3.0=62, 7774/3.0=55...(17) H MET 42 - HB3 LYS 37 far 0 98 0 - 8.7-9.2 H MET 42 - HB2 LYS 37 far 0 98 0 - 9.0-9.5 Violated in 0 structures by 0.00 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 4.0-4.6 7773/1.8=100, 7774=93...(13) H MET 42 - HG2 LYS 37 far 0 100 0 - 7.3-9.7 Violated in 0 structures by 0.00 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 98 98 100 100 2.8-4.9 8689/3.5=79, 8706/3.0=57...(11) HE22 GLN 71 + HD2 LYS 37 OK 71 72 100 100 2.5-4.8 8689/3.5=79, 8706/3.0=57...(9) 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 = 0.87: HD22 ASN 34 + HG3 LYS 37 OK 87 87 100 100 4.1-4.5 7773=86, 1.7/7775=86...(12) H MET 42 - HG3 LYS 37 far 0 90 0 - 7.7-9.4 Violated in 0 structures by 0.00 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 4.3-5.1 6489=100, 6487/3.0=100...(11) 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 4.7-5.1 6533=87, 6537/6520=73...(11) H LEU 41 - HA LEU 17 far 0 66 0 - 7.9-8.4 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 = 0.92: QD1 LEU 41 + HE3 LYS 37 OK 84 89 100 95 3.3-4.2 7834/1.8=43, ~7981=42...(12) QD2 LEU 41 + HE3 LYS 37 OK 51 97 55 95 4.0-5.3 7981/1.8=57, 7980/3.0=29...(9) QD1 ILE 33 - HE3 LYS 37 far 0 63 0 - 6.9-10.6 QG1 VAL 78 - HE3 LYS 37 far 0 63 0 - 6.9-8.3 QD1 ILE 33 - HE2 LYS 21 far 0 36 0 - 7.0-10.2 QG1 VAL 78 - HE2 LYS 80 far 0 62 0 - 7.9-10.0 QD1 ILE 19 - HE2 LYS 21 far 0 64 0 - 8.1-9.5 QD1 LEU 62 - HE2 LYS 80 far 0 98 0 - 8.8-13.0 QG1 VAL 78 - HE3 LYS 80 far 0 53 0 - 8.9-10.1 QD1 LEU 62 - HE3 LYS 80 far 0 90 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 7862 from cnoeabs.peaks (0.89, 1.36, 24.78 ppm; 4.80 A increased from 4.52 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 41 + HG3 LYS 37 OK 97 97 100 99 4.2-4.6 7986=73, 7974/1.8=41...(10) QD2 LEU 41 + HG3 LYS 37 OK 79 89 90 99 2.9-5.8 2.1/7986=57, 7981/3.9=49...(10) QG1 VAL 78 - HG3 LYS 37 far 0 81 0 - 7.4-8.5 QD1 ILE 33 - HG3 LYS 37 far 0 81 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 7863 from cnoeabs.peaks (7.16, 0.77, 17.58 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.92: QD PHE 74 + QG2 ILE 38 OK 92 92 100 100 1.9-2.0 2.4/7887=60...(26) HZ PHE 74 - QG2 ILE 38 far 0 93 0 - 4.8-5.7 H LYS 37 - QG2 ILE 38 far 0 65 0 - 5.7-5.8 QD TYR 60 - QG2 ILE 38 far 0 99 0 - 7.5-8.0 HD2 HIS 23 - QG2 ILE 38 far 0 100 0 - 8.4-8.9 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 4.2-4.6 7963=96, 6534/3.2=91...(11) H PHE 74 + QG2 ILE 38 OK 99 99 100 100 4.5-5.0 3.8/7887=81...(12) H GLN 83 - QG2 ILE 38 far 0 81 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 7865 from cnoeabs.peaks (6.52, 1.62, 26.09 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.98: HE21 GLN 71 + HG12 ILE 38 OK 98 98 100 100 3.7-5.1 8705/2.1=96, 8704/1.8=90...(12) Violated in 0 structures by 0.00 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 2.5-4.0 8705/2.1=100, 8704=100...(13) Violated in 0 structures by 0.00 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 2.0-3.3 8705=97, 1.7/8709=88...(17) Violated in 0 structures by 0.00 A. Peak 7868 from cnoeabs.peaks (7.16, 0.57, 10.58 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 74 + QD1 ILE 38 OK 97 97 100 100 3.6-4.0 2.4/7903=80, 2.4/8731=79...(25) HZ PHE 74 - QD1 ILE 38 far 0 97 0 - 6.7-7.2 QD TYR 60 - QD1 ILE 38 far 0 96 0 - 7.6-8.2 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 2 assignments used, quality = 1.00: H LEU 41 + QD1 ILE 38 OK 99 100 100 99 5.1-5.3 6534/1288=77...(8) H PHE 74 + QD1 ILE 38 OK 99 99 100 100 3.5-3.9 8747=99, 7037/8777=72...(14) 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 3 assignments used, quality = 1.00: HE22 GLN 71 + QD1 ILE 38 OK 100 100 100 100 1.9-3.5 8709=99, 1.7/8705=81...(20) H THR 30 - QD1 ILE 38 far 0 99 0 - 7.9-8.4 H VAL 53 - QD1 ILE 38 far 0 100 0 - 9.0-9.4 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 1.9-2.6 8777=92, 3.0/8779=74...(17) 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 4.0-4.7 6523/3.6=81, 4.6/6534=81...(5) H VAL 81 - HA ILE 38 far 0 98 0 - 9.6-10.1 H ALA 57 - HA ILE 38 far 0 97 0 - 9.8-10.3 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 3.4-3.9 7097/7882=99...(9) H GLU 75 + QG2 ILE 38 OK 87 87 100 100 3.1-4.0 8777/1329=83...(13) 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 2.9-3.4 8835=97, 7882/3.2=78...(15) HG2 LYS 37 + HA ILE 38 OK 79 100 80 99 4.3-5.8 ~6487=37, ~6486=36...(16) QG2 THR 30 - HA ILE 38 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7879 from cnoeabs.peaks (0.88, 3.62, 62.02 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 41 + HA ILE 38 OK 90 90 100 100 1.9-2.6 7977=66, 7890/3.2=52...(15) QD2 LEU 41 - HA ILE 38 far 10 97 10 - 3.6-4.7 QG1 VAL 78 - HA ILE 38 far 0 65 0 - 4.3-4.8 QD1 ILE 33 - HA ILE 38 far 0 65 0 - 6.9-7.5 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 = 0.98: QB ALA 39 + HB ILE 38 OK 95 95 100 100 3.7-3.9 2.9/6509=92, 7883/2.1=80...(16) HG LEU 35 + HB ILE 38 OK 64 99 65 100 5.4-5.8 2.1/7789=87, 4.3/1074=69...(9) HB3 ARG 16 - HB ILE 38 far 0 65 0 - 8.8-9.6 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 3 assignments used, quality = 0.96: QG1 VAL 53 + QG2 ILE 38 OK 96 97 100 99 2.3-2.6 8230/7882=55, 8233=49...(18) QG2 VAL 50 - QG2 ILE 38 far 0 92 0 - 5.5-6.1 HB2 LEU 35 - QG2 ILE 38 far 0 81 0 - 5.9-6.3 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 = 1.00: QG2 VAL 78 + QG2 ILE 38 OK 100 100 100 100 1.7-1.8 8858=59, 8230/7881=43...(27) HG2 LYS 37 - QG2 ILE 38 far 0 100 0 - 5.9-7.0 QG2 THR 30 - QG2 ILE 38 far 0 100 0 - 7.2-7.7 QG2 THR 70 - QG2 ILE 38 far 0 90 0 - 8.4-9.0 HG2 LYS 21 - QG2 ILE 38 far 0 63 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 7883 from cnoeabs.peaks (1.42, 0.77, 17.58 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.81: QB ALA 39 + QG2 ILE 38 OK 81 81 100 100 3.9-4.4 ~6509=55, ~1301=49...(18) HG LEU 35 - QG2 ILE 38 far 0 100 0 - 5.9-6.3 QB ALA 61 - QG2 ILE 38 far 0 68 0 - 8.6-8.9 HG2 LYS 80 - QG2 ILE 38 far 0 78 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 7885 from cnoeabs.peaks (1.90, 0.77, 17.58 ppm; 4.29 A increased from 4.04 A): 1 out of 9 assignments used, quality = 0.96: QE MET 42 + QG2 ILE 38 OK 96 100 100 96 3.8-4.1 8018/7882=70, 8022=37...(10) HB2 GLU 56 - QG2 ILE 38 far 0 90 0 - 6.3-6.6 HB VAL 81 - QG2 ILE 38 far 0 63 0 - 6.4-6.6 HB2 GLN 71 - QG2 ILE 38 far 0 73 0 - 7.1-7.6 HB3 ARG 36 - QG2 ILE 38 far 0 83 0 - 7.5-7.8 HB ILE 33 - QG2 ILE 38 far 0 100 0 - 7.6-8.0 QE MET 82 - QG2 ILE 38 far 0 87 0 - 7.6-8.1 HB3 GLU 72 - QG2 ILE 38 far 0 63 0 - 8.2-8.9 HB2 PRO 43 - QG2 ILE 38 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7886 from cnoeabs.peaks (2.24, 0.77, 17.58 ppm; 4.97 A): 1 out of 6 assignments used, quality = 0.92: HB VAL 78 + QG2 ILE 38 OK 92 92 100 100 3.1-3.9 2.1/7882=100...(15) HG2 GLN 71 - QG2 ILE 38 far 14 97 15 - 4.9-6.9 HG3 GLU 49 - QG2 ILE 38 far 0 68 0 - 7.4-10.2 HB VAL 50 - QG2 ILE 38 far 0 78 0 - 7.8-8.2 HG2 GLU 56 - QG2 ILE 38 far 0 98 0 - 7.9-8.3 HB2 ARG 16 - QG2 ILE 38 far 0 83 0 - 8.5-9.5 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 3.4-3.7 8752=99, 2.4/7863=73...(21) HE3 LYS 21 - QG2 ILE 38 far 0 100 0 - 8.0-10.2 Violated in 0 structures by 0.00 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 1.9-2.2 1.8/7887=91, 2.4/7863=87...(26) HB2 ASP 73 - QG2 ILE 38 far 0 97 0 - 7.2-7.8 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 2.0-3.2 8785/7882=67...(17) HA LEU 35 + QG2 ILE 38 OK 86 87 100 100 3.7-4.1 1074/2.1=75...(10) HA ALA 57 - QG2 ILE 38 far 0 76 0 - 6.3-6.7 HA ARG 36 - QG2 ILE 38 far 0 97 0 - 6.4-6.6 HA VAL 81 - QG2 ILE 38 far 0 100 0 - 8.8-8.9 HA ILE 19 - QG2 ILE 38 far 0 100 0 - 9.7-10.1 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 = 0.81: QD1 LEU 41 + QG2 ILE 38 OK 81 83 100 97 2.4-3.3 7879/3.2=45...(21) QD2 LEU 41 - QG2 ILE 38 far 0 99 0 - 4.7-5.4 QD1 ILE 19 - QG2 ILE 38 far 0 96 0 - 7.7-8.0 Violated in 1 structures by 0.00 A. Peak 7891 from cnoeabs.peaks (0.87, 1.62, 26.09 ppm; 4.58 A increased from 4.07 A): 3 out of 9 assignments used, quality = 0.95: QD1 LEU 41 + HG12 ILE 38 OK 72 76 95 100 4.6-5.2 7890/3.1=84, 7897/2.1=70...(7) QD1 ILE 19 + HG LEU 20 OK 71 72 100 99 4.7-5.2 3.2/7402=63, 374/6168=56...(11) QD2 LEU 17 + HG3 LYS 21 OK 33 34 100 97 4.4-4.9 ~7462=56, 7333/3.6=39...(13) QD1 ILE 19 - HG3 LYS 21 far 0 53 0 - 6.2-8.2 QD2 LEU 41 - HG12 ILE 38 far 0 100 0 - 6.6-7.5 QD2 LEU 17 - HG LEU 20 far 0 49 0 - 6.9-7.3 QD2 LEU 17 - HG12 ILE 38 far 0 65 0 - 7.2-7.7 QD1 LEU 41 - HG LEU 20 far 0 57 0 - 8.1-9.0 QD2 LEU 41 - HG LEU 20 far 0 84 0 - 9.9-10.8 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 3 assignments used, quality = 1.00: HA LEU 35 + HG13 ILE 38 OK 100 100 100 100 2.1-2.5 7792=88, 1074/3.0=78...(9) HA ARG 36 - HG13 ILE 38 far 0 95 0 - 5.7-6.0 HA ALA 57 - HG13 ILE 38 far 0 100 0 - 9.5-10.0 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 3.5-3.7 8731/2.1=99, 1.8/8751=96...(21) HB2 ASP 73 - HG13 ILE 38 far 0 100 0 - 9.3-10.0 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 4.3-4.5 8751=99, 8753/2.1=96...(19) HE3 LYS 21 - HG13 ILE 38 far 0 100 0 - 8.2-10.9 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 2.8-3.1 8753/2.1=92, 8751/1.8=81...(18) HE3 LYS 21 + HG3 LYS 21 OK 63 63 100 100 2.9-3.6 3.6=100 HE3 LYS 21 - HG LEU 20 far 0 84 0 - 7.7-9.6 HE3 LYS 21 - HG12 ILE 38 far 0 100 0 - 8.2-11.2 HB2 PHE 74 - HG LEU 20 far 0 84 0 - 8.5-9.2 HB2 PHE 74 - HG3 LYS 21 far 0 63 0 - 9.8-12.8 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 5.0-5.2 8860/2.1=99, 7882/3.1=97...(12) HG2 LYS 37 + HG13 ILE 38 OK 98 100 100 98 5.4-6.0 ~8987=66, 8706/8707=47...(8) QG2 THR 30 - HG13 ILE 38 far 0 100 0 - 7.0-7.6 QG2 THR 70 - HG13 ILE 38 far 0 83 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 7897 from cnoeabs.peaks (0.89, 0.57, 10.58 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 41 + QD1 ILE 38 OK 97 100 100 98 2.3-2.8 7879/1288=44...(18) QD1 ILE 33 - QD1 ILE 38 far 0 90 0 - 4.1-4.7 QD2 LEU 41 - QD1 ILE 38 far 0 78 0 - 4.1-4.9 QG1 VAL 78 - QD1 ILE 38 far 0 90 0 - 4.7-5.3 QD1 ILE 19 - QD1 ILE 38 far 0 100 0 - 10.0-10.2 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 = 0.99: QG1 VAL 53 + QD1 ILE 38 OK 94 96 100 99 4.5-4.9 8857/8860=66...(10) HG12 ILE 33 + QD1 ILE 38 OK 84 99 100 85 3.8-4.3 7744/7912=42...(7) HG3 ARG 16 - QD1 ILE 38 far 0 68 0 - 8.9-10.5 Violated in 0 structures by 0.00 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 3.1-3.7 8860=90, 7882/1329=68...(17) HG2 LYS 37 + QD1 ILE 38 OK 67 100 70 95 4.3-4.8 3.0/8987=57, 3.0/1330=31...(13) QG2 THR 30 - QD1 ILE 38 far 0 99 0 - 5.8-6.3 QG2 THR 70 - QD1 ILE 38 far 0 95 0 - 7.1-7.7 HG2 LYS 21 - QD1 ILE 38 far 0 71 0 - 9.8-11.0 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 5 assignments used, quality = 1.00: HG2 GLU 75 + QD1 ILE 38 OK 100 100 100 100 2.0-4.3 1.8/8783=73, 8781=73...(13) HB2 GLU 75 + QD1 ILE 38 OK 98 99 100 99 1.9-3.7 3.0/8783=58, 3.0/8779=57...(14) HB VAL 69 - QD1 ILE 38 far 0 76 0 - 7.1-7.9 HB3 LYS 80 - QD1 ILE 38 far 0 81 0 - 8.8-9.2 HG2 GLU 13 - QD1 ILE 38 far 0 100 0 - 8.8-10.0 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 6 assignments used, quality = 1.00: HG2 GLN 71 + QD1 ILE 38 OK 96 97 100 100 2.1-4.1 3.5/8709=66, 3.5/8705=66...(15) HB VAL 78 + QD1 ILE 38 OK 94 99 95 100 4.4-5.1 2.1/8860=80...(11) HG2 GLU 40 - QD1 ILE 38 far 0 87 0 - 5.7-8.4 HB2 GLU 40 - QD1 ILE 38 far 0 87 0 - 5.9-7.7 HG2 GLU 72 - QD1 ILE 38 far 0 97 0 - 6.5-7.5 HG2 GLU 49 - QD1 ILE 38 far 0 76 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 7902 from cnoeabs.peaks (2.57, 0.57, 10.58 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 75 + QD1 ILE 38 OK 100 100 100 100 2.4-3.6 8783=94, 1.8/8781=64...(13) HB3 ASN 34 + QD1 ILE 38 OK 57 81 95 75 3.8-5.2 8691/8709=43...(6) HG2 MET 27 - QD1 ILE 38 far 0 60 0 - 9.9-12.8 Violated in 0 structures by 0.00 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 2.5-2.9 8753=96, 1.8/8731=74...(21) HE3 LYS 21 - QD1 ILE 38 far 0 100 0 - 8.7-11.1 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 1.9-2.3 8731=99, 1.8/7903=77...(27) HB2 ASP 73 - QD1 ILE 38 far 0 100 0 - 6.4-7.0 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 = 0.99: HA GLU 75 + QD1 ILE 38 OK 94 95 100 100 1.9-2.5 8779=75, 3.0/8777=54...(16) HA LEU 35 + QD1 ILE 38 OK 91 93 100 98 3.7-4.1 7792/2.1=54, 1074/3.2=50...(10) HA ARG 36 - QD1 ILE 38 far 0 99 0 - 6.5-6.8 HA ALA 57 - QD1 ILE 38 far 0 85 0 - 6.8-7.2 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 3 assignments used, quality = 0.93: HA GLN 71 + QD1 ILE 38 OK 93 93 100 100 2.8-3.6 8698=88, 2360/8731=57...(12) HB2 SER 86 - QD1 ILE 38 far 0 99 0 - 9.6-20.3 HB3 SER 86 - QD1 ILE 38 far 0 98 0 - 9.8-21.0 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 4.0-4.2 7650=99, 3.0/7903=89...(24) HA ILE 33 + QD1 ILE 38 OK 87 100 100 87 5.0-5.4 7720/8701=46...(7) HA ALA 79 - QD1 ILE 38 far 0 100 0 - 7.8-8.4 HB3 SER 24 - QD1 ILE 38 far 0 65 0 - 8.4-9.7 HA2 GLY 32 - QD1 ILE 38 far 0 96 0 - 8.7-9.4 HA THR 30 - QD1 ILE 38 far 0 100 0 - 9.8-10.4 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 3.2-3.5 7789=99, 1100/1074=80...(10) 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 = 0.99: QD2 LEU 35 + QG2 ILE 38 OK 99 100 100 99 3.3-3.8 7789/2.1=74...(11) 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 = 0.97: QD2 LEU 35 + QD1 ILE 38 OK 97 99 100 99 4.0-4.3 7914/2.1=59, 7789/3.2=55...(10) Violated in 1 structures by 0.00 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 99 100 100 100 2.8-3.2 7912/2.1=79, 7914/1.8=66...(10) QD2 LEU 35 + HG LEU 20 OK 75 83 90 100 4.8-5.3 7438/2.1=88, 7439/2.1=79...(19) QD2 LEU 35 + HG3 LYS 21 OK 52 62 85 99 4.1-6.7 ~7785=62, ~7463=62...(12) 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 3.5-3.7 7912/2.1=83, 7789/3.0=65...(9) 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 3.4-3.7 3.0/7887=93, 3.7/7863=87...(27) HA ALA 79 - QG2 ILE 38 far 0 99 0 - 6.9-7.4 HA ILE 33 - QG2 ILE 38 far 0 99 0 - 7.1-7.5 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 3.6-3.8 6537/3.6=92, 7965/2.1=89...(10) Violated in 0 structures by 0.00 A. Peak 7918 from cnoeabs.peaks (7.22, 3.70, 55.86 ppm; 5.25 A increased from 4.94 A): 1 out of 3 assignments used, quality = 0.91: HE ARG 16 + HA ALA 39 OK 91 97 100 94 3.9-5.1 7922/2.1=64...(8) QE PHE 74 - HA ALA 39 far 0 76 0 - 6.5-7.4 H LYS 37 - HA ALA 39 far 0 65 0 - 6.9-7.2 Violated in 0 structures by 0.00 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 3.6-4.2 8000=100, 3.8/7934=72...(13) HD22 ASN 34 - HA ALA 39 far 0 100 0 - 8.7-8.9 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 = 0.89: H LEU 17 + QB ALA 39 OK 89 89 100 100 3.5-4.0 3.0/8964=77...(16) H VAL 50 - QB ALA 39 far 0 83 0 - 6.8-7.5 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 4.2-4.4 7965=96, 6537/6525=88...(11) H GLN 83 + QB ALA 79 OK 51 51 100 99 4.4-5.7 8874/2.1=77, 8927/4.5=62...(11) H LEU 41 - QB ALA 79 far 0 52 0 - 7.4-7.7 H PHE 74 - QB ALA 79 far 0 45 0 - 8.1-8.4 H PHE 74 - QB ALA 39 far 0 89 0 - 9.6-9.8 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 3 assignments used, quality = 0.93: HE ARG 16 + QB ALA 39 OK 93 99 100 94 2.3-4.3 7312=40, 7918/2.1=39...(10) QE PHE 74 - QB ALA 39 far 0 100 0 - 6.1-6.8 QE PHE 74 - QB ALA 79 far 0 57 0 - 9.1-9.8 Violated in 0 structures by 0.00 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...(8) H ILE 38 - QB ALA 79 far 0 56 0 - 9.4-9.8 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 = 0.91: H ARG 16 + QB ALA 39 OK 69 71 100 98 4.7-5.4 4.6/7920=66, 4.1/7937=42...(10) H MET 76 + QB ALA 79 OK 55 57 100 96 4.7-5.1 ~7102=58, 3.0/2628=57...(8) H LYS 21 + QB ALA 39 OK 32 93 35 99 5.9-6.3 4.7/7443=75...(8) H MET 76 - QB ALA 39 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 7927 from cnoeabs.peaks (3.92, 3.70, 55.86 ppm; 5.30 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.60: HA LEU 17 + HA ALA 39 OK 60 60 100 100 4.8-5.1 ~8965=63, ~8966=61...(10) HA LYS 37 - HA ALA 39 far 0 89 0 - 6.5-6.8 HA ARG 16 - HA ALA 39 far 0 97 0 - 7.0-7.8 HA GLU 14 - HA ALA 39 far 0 63 0 - 8.6-9.0 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 = 0.96: HA GLU 13 + QB ALA 39 OK 96 97 100 100 3.4-4.4 105=90, 4.1/7260=57...(12) HA VAL 53 - QB ALA 79 far 0 54 0 - 7.4-7.7 HA VAL 53 - QB ALA 39 far 0 98 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 7929 from cnoeabs.peaks (3.94, 1.44, 17.36 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 17 + QB ALA 39 OK 99 99 100 100 2.5-2.7 8964=99, 289/8967=60...(20) HA ARG 16 - QB ALA 39 far 0 97 0 - 4.8-5.5 HA LYS 37 - QB ALA 39 far 0 100 0 - 4.9-5.2 HA GLU 72 - QB ALA 79 far 0 57 0 - 7.4-7.9 HA CYS 54 - QB ALA 39 far 0 95 0 - 7.8-8.3 HA GLU 49 - QB ALA 39 far 0 96 0 - 8.9-9.6 HA GLU 49 - QB ALA 79 far 0 51 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 7931 from cnoeabs.peaks (1.71, 3.70, 55.86 ppm; 5.51 A increased from 5.18 A): 1 out of 1 assignment used, quality = 1.00: HB2 MET 42 + HA ALA 39 OK 100 100 100 100 3.3-5.3 1.8/7934=95...(12) Violated in 0 structures by 0.00 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 3.3-3.9 8006=100, 3.3/7935=47...(13) QE MET 82 - HA ALA 39 far 0 96 0 - 7.6-8.3 HB VAL 81 - HA ALA 39 far 0 78 0 - 8.1-8.5 HB3 PRO 11 - HA ALA 39 far 0 83 0 - 8.2-10.0 HB3 ARG 36 - HA ALA 39 far 0 93 0 - 8.5-8.6 HB2 PRO 43 - HA ALA 39 far 0 100 0 - 9.0-10.3 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 7 assignments used, quality = 1.00: HB ILE 38 + HA ALA 39 OK 100 100 100 100 4.1-4.2 6509/2.9=90, ~7883=56...(14) HB2 LEU 41 + HA ALA 39 OK 93 100 100 93 4.5-4.8 6553/8000=61...(7) HG2 ARG 16 + HA ALA 39 OK 62 65 100 95 3.8-5.5 3.9/7918=53, ~227=35...(10) HB3 GLU 13 - HA ALA 39 far 0 73 0 - 8.4-9.5 HB3 MET 82 - HA ALA 39 far 0 96 0 - 8.5-9.4 HB3 GLU 75 - HA ALA 39 far 0 100 0 - 8.5-10.6 HB2 MET 82 - HA ALA 39 far 0 81 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 7934 from cnoeabs.peaks (2.25, 3.70, 55.86 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.60: HB3 MET 42 + HA ALA 39 OK 60 60 100 100 3.4-5.0 1.8/7931=61, 4.3/8006=61...(13) HB2 ARG 16 - HA ALA 39 far 0 78 0 - 5.9-7.3 HB VAL 78 - HA ALA 39 far 0 89 0 - 6.0-6.4 HG3 GLU 49 - HA ALA 39 far 0 73 0 - 6.7-10.1 HB VAL 50 - HA ALA 39 far 0 73 0 - 7.5-7.9 HG2 GLN 71 - HA ALA 39 far 0 95 0 - 9.7-12.0 HB2 PRO 11 - HA ALA 39 far 0 100 0 - 9.8-11.4 Violated in 2 structures by 0.02 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 2.4-3.7 3.3/8006=83, 3.0/7934=77...(16) Violated in 0 structures by 0.00 A. Peak 7937 from cnoeabs.peaks (2.21, 1.44, 17.36 ppm; 4.17 A increased from 3.71 A): 3 out of 13 assignments used, quality = 0.89: HB2 ARG 16 + QB ALA 39 OK 77 85 95 96 3.7-5.1 4.3/7920=43, 4.8/7922=38...(11) HB VAL 78 + QB ALA 79 OK 34 35 100 98 3.9-4.0 7107/2.9=57, ~8851=46...(13) HB2 GLU 40 + QB ALA 39 OK 27 100 30 91 4.7-5.5 4.0/6525=57, 3.0/7952=44...(4) HG2 GLU 40 - QB ALA 39 far 0 100 0 - 4.8-5.1 HB VAL 50 - QB ALA 39 far 0 89 0 - 6.4-6.8 HB VAL 78 - QB ALA 39 far 0 73 0 - 6.9-7.3 HG2 GLU 49 - QB ALA 39 far 0 99 0 - 7.2-10.1 HG2 GLU 72 - QB ALA 79 far 0 56 0 - 8.4-10.4 HG2 GLU 40 - QB ALA 79 far 0 57 0 - 8.5-12.0 HG2 GLU 49 - QB ALA 79 far 0 56 0 - 8.6-11.0 HG2 GLN 71 - QB ALA 39 far 0 63 0 - 8.6-10.6 HG2 GLN 71 - QB ALA 79 far 0 29 0 - 8.9-9.8 HB2 GLU 40 - QB ALA 79 far 0 57 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 7938 from cnoeabs.peaks (2.08, 1.44, 17.36 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.98: HG3 GLU 13 + QB ALA 39 OK 95 99 100 96 3.1-4.6 7260=69, 1.8/7261=59...(6) HB ILE 38 + QB ALA 39 OK 62 63 100 99 3.7-3.9 6509/2.9=44, 2.1/7883=44...(16) HB2 MET 82 - QB ALA 79 poor 10 52 20 - 4.4-5.9 HB3 GLU 13 - QB ALA 39 far 0 99 0 - 5.1-6.1 HB3 PRO 43 - QB ALA 39 far 0 100 0 - 7.2-9.9 HG2 PRO 43 - QB ALA 79 far 0 46 0 - 7.2-8.7 HG2 PRO 43 - QB ALA 39 far 0 90 0 - 8.3-9.5 QE MET 27 - QB ALA 39 far 0 89 0 - 8.9-9.5 HB ILE 38 - QB ALA 79 far 0 29 0 - 8.9-9.3 HB2 MET 82 - QB ALA 39 far 0 97 0 - 9.2-10.2 HB3 PRO 43 - QB ALA 79 far 0 57 0 - 9.3-10.2 HB2 GLU 72 - QB ALA 79 far 0 28 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7939 from cnoeabs.peaks (1.96, 1.44, 17.36 ppm; 4.65 A increased from 4.13 A): 3 out of 15 assignments used, quality = 0.99: HG2 GLU 13 + QB ALA 39 OK 98 98 100 100 3.3-4.6 7261=98, 1.8/7260=82...(8) HB2 GLU 13 + QB ALA 39 OK 53 83 65 98 4.9-5.5 3.0/7260=67, 3.0/105=66...(7) HB3 LYS 80 + QB ALA 79 OK 45 48 100 95 4.3-4.6 7124/7126=77...(6) HB2 GLU 75 - QB ALA 79 poor 17 50 50 69 5.0-6.5 ~7101=32, ~8769=28...(7) HG2 GLU 75 - QB ALA 79 poor 13 56 60 40 4.8-7.2 5.0/7925=13, 2626/2628=8...(7) HB ILE 19 - QB ALA 39 far 0 78 0 - 5.5-5.8 HG12 ILE 19 - QB ALA 39 far 0 76 0 - 5.9-7.0 HB VAL 81 - QB ALA 79 far 0 32 0 - 6.0-6.3 HG3 PRO 11 - QB ALA 39 far 0 97 0 - 6.0-6.8 HB2 LYS 21 - QB ALA 39 far 0 78 0 - 7.5-8.4 HG3 PRO 43 - QB ALA 79 far 0 57 0 - 7.7-8.9 HB2 GLU 75 - QB ALA 39 far 0 95 0 - 7.8-9.4 HG2 GLU 75 - QB ALA 39 far 0 100 0 - 8.2-10.3 HG3 PRO 43 - QB ALA 39 far 0 100 0 - 8.6-9.6 HB VAL 81 - QB ALA 39 far 0 68 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 7940 from cnoeabs.peaks (1.60, 1.44, 17.36 ppm; 4.27 A increased from 3.80 A): 2 out of 12 assignments used, quality = 0.96: HB3 LEU 35 + QB ALA 39 OK 82 87 100 95 4.1-4.3 7321/8967=36...(14) HG LEU 20 + QB ALA 39 OK 80 81 100 99 4.2-4.6 2.1/7443=87, ~7410=41...(13) HB3 MET 76 - QB ALA 79 far 0 29 0 - 5.0-5.3 HD3 LYS 21 - QB ALA 39 far 0 65 0 - 5.3-7.3 HD2 LYS 21 - QB ALA 39 far 0 65 0 - 5.6-6.3 HG12 ILE 38 - QB ALA 39 far 0 85 0 - 5.8-5.9 HG3 LYS 21 - QB ALA 39 far 0 99 0 - 6.2-7.3 HD2 LYS 37 - QB ALA 39 far 0 96 0 - 6.3-7.9 HD3 LYS 37 - QB ALA 39 far 0 97 0 - 6.4-6.6 HD2 LYS 37 - QB ALA 79 far 0 51 0 - 7.2-8.7 HD3 LYS 37 - QB ALA 79 far 0 52 0 - 7.4-8.5 HG12 ILE 38 - QB ALA 79 far 0 42 0 - 8.8-9.3 Violated in 0 structures by 0.00 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 2.5-2.8 8965=97, 1.8/8966=71...(12) HG3 ARG 16 + QB ALA 39 OK 67 71 100 95 2.3-3.7 3.9/7922=42, 1.8/8989=37...(12) QG2 VAL 53 - QB ALA 39 far 0 100 0 - 5.4-5.7 QG2 VAL 53 - QB ALA 79 far 0 57 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 7942 from cnoeabs.peaks (0.84, 1.44, 17.36 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 17 + QB ALA 39 OK 100 100 100 100 3.6-4.0 2.1/8967=95, 3.1/8965=71...(10) QD2 LEU 41 + QB ALA 79 OK 22 35 90 69 3.5-5.1 ~8866=35, ~7108=21...(5) QD2 LEU 41 - QB ALA 39 far 0 73 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 7943 from cnoeabs.peaks (0.74, 1.44, 17.36 ppm; 3.13 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 17 + QB ALA 39 OK 100 100 100 100 2.5-3.3 8967=91, 7816/1338=41...(15) QD1 LEU 20 + QB ALA 39 OK 89 90 100 99 1.8-2.1 7443=72, 7410/2.9=33...(24) QD2 LEU 20 + QB ALA 39 OK 57 63 100 91 3.3-3.6 2.1/7443=56, ~7420=21...(14) QG2 ILE 38 - QB ALA 39 far 0 60 0 - 3.9-4.4 QG2 ILE 38 - QB ALA 79 far 0 28 0 - 5.8-6.3 QD1 ILE 22 - QB ALA 39 far 0 78 0 - 7.8-8.4 QD2 LEU 20 - QB ALA 79 far 0 29 0 - 8.2-8.6 QD1 LEU 20 - QB ALA 79 far 0 46 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 7944 from cnoeabs.peaks (0.74, 3.70, 55.86 ppm; 3.77 A): 3 out of 4 assignments used, quality = 0.98: QD1 LEU 20 + HA ALA 39 OK 82 83 100 99 2.6-3.0 7443/2.1=65, 7420=57...(15) QD2 LEU 20 + HA ALA 39 OK 71 73 100 97 3.6-3.9 2.1/7420=51, ~7443=46...(13) QG2 ILE 38 + HA ALA 39 OK 69 71 100 98 3.3-3.8 ~6509=34, 7883/2.1=34...(18) QD1 LEU 17 - HA ALA 39 far 0 100 0 - 4.8-5.5 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 3 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...(6) HD22 ASN 34 - HA GLU 40 far 0 99 0 - 8.4-8.8 HD22 ASN 34 - HA GLU 14 far 0 65 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7949 from cnoeabs.peaks (3.94, 2.42, 36.00 ppm; 4.51 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 37 + HG3 GLU 40 OK 99 100 100 99 1.8-4.3 7950/1.8=75, 1358/3.0=72...(5) HA LEU 17 - HG3 GLU 40 far 0 92 0 - 6.9-8.0 HA ARG 16 - HG3 GLU 40 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 7950 from cnoeabs.peaks (3.94, 2.20, 36.00 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 37 + HG2 GLU 40 OK 100 100 100 100 2.8-4.5 7949/1.8=81, 1358/3.0=75...(6) HA LEU 17 - HG2 GLU 40 far 0 97 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 7951 from cnoeabs.peaks (1.54, 2.42, 36.00 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.97: HG2 ARG 36 + HG3 GLU 40 OK 90 100 100 91 3.5-4.4 7958/6530=50, 9023=36...(7) HG3 ARG 36 + HG3 GLU 40 OK 73 100 90 81 4.4-5.4 9023=34, 1.8/9023=32...(5) Violated in 0 structures by 0.00 A. Peak 7952 from cnoeabs.peaks (1.44, 2.42, 36.00 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 39 + HG3 GLU 40 OK 99 100 100 99 3.6-4.1 6525/6530=88...(5) HB3 ARG 16 - HG3 GLU 40 far 0 93 0 - 7.7-9.4 QB ALA 45 - HG3 GLU 40 far 0 76 0 - 8.2-8.8 HG LEU 35 - HG3 GLU 40 far 0 81 0 - 9.6-11.0 QB ALA 79 - HG3 GLU 40 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 7953 from cnoeabs.peaks (1.54, 2.20, 36.00 ppm; 5.55 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 36 + HG2 GLU 40 OK 97 100 100 97 3.3-6.1 7958/1366=64...(7) HG3 ARG 36 + HG2 GLU 40 OK 86 100 95 90 4.7-6.5 ~7951=43, 7951/1.8=43...(6) Violated in 1 structures by 0.00 A. Peak 7954 from cnoeabs.peaks (1.43, 2.20, 36.00 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 39 + HG2 GLU 40 OK 96 97 100 100 4.8-5.1 3.6/1366=85, 7952/1.8=80...(6) HB3 ARG 16 - HG2 GLU 40 far 0 71 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 7956 from cnoeabs.peaks (1.63, 2.20, 29.52 ppm; 5.90 A increased from 5.55 A): 1 out of 2 assignments used, quality = 0.74: HD3 LYS 37 + HB2 GLU 40 OK 74 92 100 81 4.6-5.9 4.8/1350=73, 8985/1.8=18 HG12 ILE 38 - HB2 GLU 40 far 0 99 0 - 7.9-10.1 Violated in 1 structures by 0.00 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 2.8-3.2 8969=81, 3.1/143=72...(11) QD2 LEU 41 - HA GLU 40 far 0 47 0 - 4.8-6.5 QD2 LEU 17 - HA GLU 40 far 0 68 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 7968 from cnoeabs.peaks (1.27, 4.23, 54.98 ppm; 5.21 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 78 + HA LEU 41 OK 96 97 100 100 4.9-5.2 7969/3.0=81, 8844/2.9=67...(10) HG2 LYS 37 - HA LEU 41 far 15 98 15 - 5.6-8.2 Violated in 0 structures by 0.00 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 2.2-2.6 7970/1.8=69...(19) HG2 LYS 37 - HB2 LEU 41 far 0 100 0 - 5.5-7.9 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 3.3-4.0 7969/1.8=82, 2.1/8861=64...(13) HG2 LYS 37 - HB3 LEU 41 far 0 99 0 - 6.2-8.8 Violated in 0 structures by 0.00 A. Peak 7971 from cnoeabs.peaks (1.63, 2.11, 43.47 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.86: HD3 LYS 37 + HB2 LEU 41 OK 86 87 100 99 4.6-5.3 ~7981=41, ~7986=41...(14) HG12 ILE 38 - HB2 LEU 41 far 0 97 0 - 6.7-7.0 HG LEU 20 - HB2 LEU 41 far 0 99 0 - 8.7-9.3 HB3 MET 76 - HB2 LEU 41 far 0 100 0 - 8.9-9.6 Violated in 4 structures by 0.02 A. Peak 7972 from cnoeabs.peaks (2.86, 2.11, 43.47 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 42 + HB2 LEU 41 OK 99 100 100 99 3.3-4.2 6562/6553=76...(8) HE2 LYS 37 - HB2 LEU 41 far 8 76 10 - 4.2-7.5 Violated in 0 structures by 0.00 A. Peak 7973 from cnoeabs.peaks (2.86, 1.74, 43.47 ppm; 5.93 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 42 + HB3 LEU 41 OK 100 100 100 100 4.1-5.5 7972/1.8=94, 6562/4.6=81...(6) HE2 LYS 37 - HB3 LEU 41 far 8 78 10 - 4.7-7.9 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 2.3-2.9 7882/7890=50...(20) HG2 LYS 37 + QD1 LEU 41 OK 77 100 80 96 3.6-4.9 1.8/7986=45, 7979/2.1=33...(14) QG2 THR 30 - QD1 LEU 41 far 0 100 0 - 8.6-9.0 QG2 THR 70 - QD1 LEU 41 far 0 87 0 - 9.4-10.0 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 4 assignments used, quality = 1.00: HD3 LYS 37 + QD1 LEU 41 OK 99 99 100 100 2.0-3.0 3.0/7986=53, 7971/3.1=42...(19) HG12 ILE 38 + QD1 LEU 41 OK 85 100 85 100 4.6-5.2 2.1/7897=91, 3.1/7890=64...(7) HB3 MET 76 - QD1 LEU 41 far 0 97 0 - 5.9-6.6 HG LEU 20 - QD1 LEU 41 far 0 100 0 - 8.1-9.0 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 4.1-4.5 8782=97, 1.8/7985=87...(8) HG3 MET 76 - QD1 LEU 41 far 0 68 0 - 5.7-6.6 HB3 ASN 34 - QD1 LEU 41 far 0 65 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 7977 from cnoeabs.peaks (3.63, 0.90, 25.35 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 38 + QD1 LEU 41 OK 100 100 100 100 1.9-2.6 7879=90, 1288/7897=61...(15) Violated in 0 structures by 0.00 A. Peak 7978 from cnoeabs.peaks (3.73, 0.90, 25.35 ppm; 4.33 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 75 + QD1 LEU 41 OK 100 100 100 100 1.9-2.4 8778=80, 8779/7897=62...(18) HA ALA 39 - QD1 LEU 41 far 0 63 0 - 5.0-5.7 HA LEU 35 - QD1 LEU 41 far 0 76 0 - 5.9-6.6 HA ARG 36 - QD1 LEU 41 far 0 92 0 - 7.1-8.1 HA ALA 57 - QD1 LEU 41 far 0 63 0 - 8.4-9.0 HA VAL 81 - QD1 LEU 41 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7979 from cnoeabs.peaks (1.29, 0.87, 22.20 ppm; 4.06 A increased from 3.61 A): 2 out of 2 assignments used, quality = 0.93: HG2 LYS 37 + QD2 LEU 41 OK 83 95 90 97 3.6-6.2 ~7986=40, 3.9/7981=39...(13) QG2 VAL 78 + QD2 LEU 41 OK 57 97 60 99 3.9-4.7 7970/3.1=48, 7969/3.1=44...(13) Violated in 0 structures by 0.00 A. Peak 7980 from cnoeabs.peaks (1.61, 0.87, 22.20 ppm; 4.62 A increased from 4.35 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 37 + QD2 LEU 41 OK 100 100 100 100 2.0-4.8 3.0/7981=62, 3.0/7979=44...(15) HD2 LYS 37 + QD2 LEU 41 OK 75 76 100 99 3.0-5.0 3.0/7981=62, 3.0/7979=44...(14) HG12 ILE 38 - QD2 LEU 41 far 0 99 0 - 6.6-7.5 HB3 MET 76 - QD2 LEU 41 far 0 89 0 - 6.7-8.6 HB3 LEU 35 - QD2 LEU 41 far 0 60 0 - 8.9-10.1 HG LEU 20 - QD2 LEU 41 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7981 from cnoeabs.peaks (2.87, 0.87, 22.20 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.59: HE2 LYS 37 + QD2 LEU 41 OK 59 60 100 99 3.1-5.2 ~7861=41, 3.0/7980=39...(12) HG3 MET 42 - QD2 LEU 41 far 0 100 0 - 5.5-6.5 HB3 ASP 73 - QD2 LEU 41 far 0 68 0 - 9.9-11.1 Violated in 4 structures by 0.04 A. Peak 7982 from cnoeabs.peaks (3.62, 0.87, 22.20 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 38 + QD2 LEU 41 OK 100 100 100 100 3.6-4.7 7879/2.1=99, 8988/2.1=94...(11) Violated in 0 structures by 0.00 A. Peak 7983 from cnoeabs.peaks (3.46, 4.23, 54.98 ppm; 4.59 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.65: HD3 PRO 43 + HA LEU 41 OK 65 68 100 95 3.2-4.4 1.8/8051=77, 8052=62 Violated in 0 structures by 0.00 A. Peak 7984 from cnoeabs.peaks (2.23, 0.90, 25.35 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 78 + QD1 LEU 41 OK 99 99 100 100 2.3-3.1 2489/7978=58...(16) HG2 GLN 71 - QD1 LEU 41 far 10 100 10 - 4.8-6.4 HG2 GLU 72 - QD1 LEU 41 far 0 73 0 - 7.3-8.9 HG2 GLU 56 - QD1 LEU 41 far 0 87 0 - 9.8-10.2 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 8 assignments used, quality = 0.75: HG2 GLU 75 + QD1 LEU 41 OK 75 76 100 99 2.8-4.1 8786=75, 1.8/7976=67...(12) QE MET 82 - QD1 LEU 41 far 0 87 0 - 7.1-8.1 HB VAL 81 - QD1 LEU 41 far 0 99 0 - 7.2-7.6 HB3 ARG 36 - QD1 LEU 41 far 0 90 0 - 7.6-8.5 HB3 LYS 80 - QD1 LEU 41 far 0 100 0 - 7.7-8.3 HG3 PRO 43 - QD1 LEU 41 far 0 93 0 - 8.2-8.6 HG2 GLU 13 - QD1 LEU 41 far 0 65 0 - 8.3-10.1 HB2 GLU 56 - QD1 LEU 41 far 0 83 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 7986 from cnoeabs.peaks (1.38, 0.90, 25.35 ppm; 4.83 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.75: HG3 LYS 37 + QD1 LEU 41 OK 75 76 100 99 4.2-4.6 1.8/7974=42, 3.0/7975=41...(11) HB3 LEU 20 - QD1 LEU 41 far 0 95 0 - 8.4-9.2 HG2 LYS 80 - QD1 LEU 41 far 0 95 0 - 9.4-10.3 Violated in 0 structures by 0.00 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 2.2-4.1 7879/2.1=98, 8988=98...(13) 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 1 assignment used, quality = 0.00: H LYS 37 - HB2 MET 42 far 0 100 0 - 9.8-11.9 Violated in 20 structures by 5.67 A. Peak 7991 from cnoeabs.peaks (7.22, 2.27, 34.74 ppm; 6.03 A): 1 out of 5 assignments used, quality = 0.98: HE ARG 16 + HB3 MET 42 OK 98 98 100 100 2.7-6.1 7311/1.8=85, 2.9/8040=84...(10) QE PHE 74 - HG2 GLU 56 far 0 56 0 - 7.3-8.3 QE PHE 74 - HB3 MET 42 far 0 81 0 - 8.3-10.4 H ALA 61 - HG2 GLU 56 far 0 71 0 - 9.5-9.7 H LYS 37 - HB3 MET 42 far 0 60 0 - 9.9-11.7 Violated in 2 structures by 0.01 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 3.7-6.0 2.9/8041=82, ~8071=76...(14) H CYS 54 + HG2 GLU 56 OK 51 63 100 82 5.4-6.0 6708/5.1=46, 3.6/8314=40...(6) H CYS 54 - HB3 MET 42 far 0 89 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 7993 from cnoeabs.peaks (7.17, 1.91, 18.44 ppm; 5.78 A increased from 5.44 A): 2 out of 5 assignments used, quality = 0.88: QD PHE 74 + QE MET 42 OK 67 68 100 98 5.4-5.6 7863/7885=76...(6) HD2 HIS 23 + QE MET 42 OK 64 90 75 94 6.1-6.7 8142/8157=75...(5) HZ PHE 74 - QE MET 42 far 0 71 0 - 7.0-8.0 H LYS 37 - QE MET 42 far 0 90 0 - 9.0-9.5 QD TYR 60 - QE MET 42 far 0 100 0 - 10.0-10.2 Violated in 0 structures by 0.00 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 4.4-4.8 4.3/8019=87, 3.6/8007=72...(11) H ALA 45 + QE MET 42 OK 93 93 100 100 5.6-5.9 2.9/8017=98, 8075/4.3=43...(8) 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 2.7-3.3 8149=87, 6634/8157=83...(12) H LEU 17 - QE MET 42 far 0 100 0 - 6.9-7.4 H ASP 18 - QE MET 42 far 0 81 0 - 8.1-8.5 Violated in 0 structures by 0.00 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 3.4-3.8 6689/8019=90...(13) H GLY 52 + QE MET 42 OK 54 63 100 85 4.7-5.1 8193/8019=35...(10) H LYS 84 - QE MET 42 far 0 63 0 - 7.9-10.2 H HIS 23 - QE MET 42 far 0 57 0 - 8.3-8.9 H SER 24 - QE MET 42 far 0 100 0 - 9.0-9.8 HE22 GLN 71 - QE MET 42 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 7997 from cnoeabs.peaks (8.35, 1.91, 18.44 ppm; 5.67 A increased from 5.34 A): 1 out of 2 assignments used, quality = 0.96: H MET 82 + QE MET 42 OK 96 97 100 100 4.9-5.5 4.1/8021=88...(6) H ALA 57 - QE MET 42 far 0 96 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 8001 from cnoeabs.peaks (3.69, 1.71, 34.74 ppm; 5.25 A increased from 4.94 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 39 + HB2 MET 42 OK 96 96 100 100 3.3-5.3 7934/1.8=87, 7931=83...(12) HD3 ARG 16 + HB2 MET 42 OK 85 85 100 100 3.5-5.7 1.8/8036=89, ~8040=62...(13) HD2 PRO 11 - HB2 MET 42 far 0 71 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 8002 from cnoeabs.peaks (3.70, 2.27, 34.74 ppm; 5.27 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 39 + HB3 MET 42 OK 100 100 100 100 3.4-5.0 7931/1.8=76, 8006/4.3=72...(13) HA GLU 75 - HB3 MET 42 far 0 71 0 - 7.3-10.1 HD2 PRO 11 - HB3 MET 42 far 0 93 0 - 8.2-11.6 HA2 GLY 58 - HG2 GLU 56 far 0 78 0 - 8.8-8.9 Violated in 0 structures by 0.00 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 3.0-5.3 8006/3.3=80, 7935/1.8=78...(13) HD3 ARG 16 + HG2 MET 42 OK 44 68 65 98 3.0-7.1 ~8036=53, ~8040=48...(13) HA GLU 75 - HG2 MET 42 far 0 60 0 - 7.1-8.9 HA GLU 75 - HG2 MET 76 far 0 34 0 - 7.2-7.4 HD2 PRO 11 - HG2 MET 42 far 0 87 0 - 8.2-11.7 Violated in 1 structures by 0.00 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 2.4-3.7 7935=93, 8006/3.3=81...(16) HD3 ARG 16 + HG3 MET 42 OK 60 68 90 99 3.8-6.0 ~8036=54, ~8040=49...(14) HA GLU 75 - HG3 MET 42 far 0 60 0 - 6.4-7.6 HD2 PRO 11 - HG3 MET 42 far 0 87 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8005 from cnoeabs.peaks (3.94, 1.91, 18.44 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.84: HA GLU 49 + QE MET 42 OK 84 85 100 99 3.8-4.5 3.6/7995=69...(9) HA CYS 54 - QE MET 42 far 0 83 0 - 5.8-6.2 HA LEU 17 - QE MET 42 far 0 93 0 - 5.8-6.2 HA ARG 16 - QE MET 42 far 0 100 0 - 5.9-6.5 HB2 SER 46 - QE MET 42 far 0 57 0 - 6.7-7.7 HA LYS 37 - QE MET 42 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8006 from cnoeabs.peaks (3.70, 1.91, 18.44 ppm; 4.04 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 39 + QE MET 42 OK 99 100 100 99 3.3-3.9 7932=76, 7935/3.3=38...(13) HA GLU 75 - QE MET 42 far 0 71 0 - 6.5-7.4 HD2 PRO 11 - QE MET 42 far 0 93 0 - 8.0-8.9 Violated in 0 structures by 0.00 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 4.2-4.4 1769/8019=93...(12) HA GLU 13 - QE MET 42 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 8008 from cnoeabs.peaks (3.42, 1.91, 18.44 ppm; 3.17 A): 2 out of 3 assignments used, quality = 0.98: HA VAL 50 + QE MET 42 OK 93 98 100 95 1.8-2.1 3.2/8157=43, 3.2/8163=32...(18) HA VAL 78 + QE MET 42 OK 73 100 80 91 3.4-3.9 3.2/8018=40...(18) HD3 PRO 43 - QE MET 42 far 0 99 0 - 6.0-6.8 Violated in 0 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: HD3 PRO 43 + HG2 MET 42 OK 90 100 100 90 4.1-5.5 8011/1451=70...(5) HA VAL 50 + HG2 MET 42 OK 90 100 90 100 5.1-6.3 3.2/8031=68, ~8157=52...(15) HA VAL 78 + HG2 MET 42 OK 72 97 75 100 3.7-6.5 3.2/8029=93, 3.2/8033=87...(16) HA VAL 78 - HG2 MET 76 far 0 62 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 8014 from cnoeabs.peaks (2.71, 1.91, 18.44 ppm; 4.88 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.94: HG3 MET 82 + QE MET 42 OK 94 100 100 94 3.9-4.7 7167/7997=45...(9) HB3 ASP 85 - QE MET 42 far 0 100 0 - 6.7-14.8 HE3 LYS 51 - QE MET 42 far 0 99 0 - 8.0-10.3 HE2 LYS 51 - QE MET 42 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 8015 from cnoeabs.peaks (2.47, 1.91, 18.44 ppm; 3.52 A): 3 out of 3 assignments used, quality = 1.00: HB VAL 53 + QE MET 42 OK 99 100 100 99 2.1-2.5 2.1/8019=77, 9004=53...(20) HB2 GLU 49 + QE MET 42 OK 80 99 100 82 2.3-4.1 8125/8017=39...(7) HG2 MET 82 + QE MET 42 OK 70 97 85 84 3.6-5.3 1.8/8014=37, 2781=22...(10) Violated in 0 structures by 0.00 A. Peak 8017 from cnoeabs.peaks (1.46, 1.91, 18.44 ppm; 3.33 A increased from 2.96 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 45 + QE MET 42 OK 99 100 100 99 3.0-3.2 8069=52, 8072/8157=41...(19) QB ALA 39 - QE MET 42 far 0 83 0 - 3.9-4.4 HB3 ARG 16 - QE MET 42 far 0 99 0 - 4.4-5.2 QB ALA 79 - QE MET 42 far 0 98 0 - 6.9-7.3 HG3 LYS 84 - QE MET 42 far 0 63 0 - 7.6-12.9 HG3 LYS 80 - QE MET 42 far 0 98 0 - 8.7-10.0 HG2 LYS 84 - QE MET 42 far 0 63 0 - 9.0-13.0 Violated in 0 structures by 0.00 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 2.3-3.2 8218/8019=63...(21) HD3 LYS 51 - QE MET 42 far 0 63 0 - 7.6-9.4 HD2 LYS 51 - QE MET 42 far 0 60 0 - 7.7-9.1 HG2 LYS 21 - QE MET 42 far 0 73 0 - 9.0-10.9 HG2 LYS 37 - QE MET 42 far 0 100 0 - 9.2-11.2 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 1.7-1.8 8221=45, 8218/8018=38...(24) HG3 ARG 16 - QE MET 42 far 0 68 0 - 4.0-6.7 HB2 LEU 17 - QE MET 42 far 0 98 0 - 7.1-7.5 QG2 THR 55 - QE MET 42 far 0 99 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 8020 from cnoeabs.peaks (1.07, 1.91, 18.44 ppm; 3.05 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 50 + QE MET 42 OK 98 100 100 98 1.9-2.5 8157=73, 8072/8017=35...(15) QG1 VAL 53 + QE MET 42 OK 76 78 100 97 2.3-2.6 2.1/8019=62...(19) HB2 LEU 35 - QE MET 42 far 0 98 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8021 from cnoeabs.peaks (0.95, 1.91, 18.44 ppm; 3.49 A increased from 3.28 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 81 + QE MET 42 OK 94 99 100 95 3.3-3.5 8901/8019=53...(15) QG2 VAL 81 - QE MET 42 far 5 92 5 - 4.1-4.4 QG1 VAL 69 - QE MET 42 far 0 100 0 - 8.6-8.8 QG2 VAL 69 - QE MET 42 far 0 83 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (0.75, 1.91, 18.44 ppm; 3.49 A increased from 3.11 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 20 + QE MET 42 OK 94 96 100 98 3.0-3.4 7424=59, 2.1/7423=51...(16) QG2 ILE 38 + QE MET 42 OK 59 95 70 90 3.8-4.1 7885=51, 7882/8018=46...(10) QD1 LEU 17 - QE MET 42 far 0 90 0 - 6.1-6.6 HG2 LYS 51 - QE MET 42 far 0 96 0 - 7.6-8.1 HG3 LYS 51 - QE MET 42 far 0 97 0 - 7.6-8.3 QD1 ILE 22 - QE MET 42 far 0 99 0 - 8.6-9.1 Violated in 0 structures by 0.00 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 3.8-5.0 2.1/7935=76, ~8006=54...(18) QB ALA 45 + HG3 MET 42 OK 92 92 100 100 3.9-4.4 8065=89, 8037/3.0=88...(15) HB3 ARG 16 + HG3 MET 42 OK 23 99 25 94 5.5-7.5 ~8036=38, ~8040=36...(12) QB ALA 79 - HG3 MET 42 far 0 81 0 - 7.0-7.9 HG2 LYS 84 - HG3 MET 42 far 0 90 0 - 8.9-16.5 HG3 LYS 84 - HG3 MET 42 far 0 90 0 - 9.1-16.0 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 2.6-3.4 8848=100, 2.1/8027=74...(21) HG2 LYS 37 - HG3 MET 42 far 0 100 0 - 8.2-10.7 Violated in 0 structures by 0.00 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 2.8-4.2 8019/3.3=98...(18) HG3 ARG 16 + HG3 MET 42 OK 46 85 55 99 5.9-8.1 ~8036=60, ~8040=55...(11) HB2 LEU 17 - HG3 MET 42 far 0 90 0 - 7.6-9.1 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 4.2-5.3 8157/3.3=95, 8031/1.8=75...(13) QG1 VAL 53 + HG3 MET 42 OK 68 68 100 100 3.9-4.8 ~8019=70, ~9004=63...(17) HB2 LEU 35 - HG3 MET 42 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 8027 from cnoeabs.peaks (0.90, 2.86, 32.22 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 78 + HG3 MET 42 OK 100 100 100 100 1.9-2.7 8847=98, 8029/1.8=83...(21) QD1 LEU 41 - HG3 MET 42 far 0 99 0 - 4.7-5.6 QD1 ILE 19 - HG3 MET 42 far 0 93 0 - 7.0-8.2 Violated in 0 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 = 1.00: QG2 ILE 38 + HG3 MET 42 OK 96 97 100 98 4.2-4.6 7882/8848=78...(9) QD2 LEU 20 + HG3 MET 42 OK 94 97 100 97 4.7-5.6 7424/3.3=74, ~7423=50...(9) Violated in 0 structures by 0.00 A. Peak 8029 from cnoeabs.peaks (0.91, 2.29, 32.22 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 78 + HG2 MET 42 OK 100 100 100 100 1.8-3.7 8847/1.8=65, 2.1/8033=56...(19) QD1 LEU 41 - HG2 MET 42 far 0 97 0 - 5.3-6.6 QD1 ILE 19 - HG2 MET 42 far 0 87 0 - 6.6-8.9 QD1 LEU 41 - HG2 MET 76 far 0 63 0 - 7.0-7.8 QG1 VAL 78 - HG2 MET 76 far 0 68 0 - 8.8-9.1 QD1 ILE 33 - HG2 MET 76 far 0 68 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 8030 from cnoeabs.peaks (0.77, 2.29, 32.22 ppm; 5.79 A increased from 5.14 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 38 + HG2 MET 42 OK 100 100 100 100 4.7-5.8 7885/3.3=89...(7) QD2 LEU 20 + HG2 MET 42 OK 90 100 90 100 5.3-6.5 7424/3.3=91, ~7423=66...(10) QG2 ILE 38 - HG2 MET 76 far 0 68 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 8031 from cnoeabs.peaks (1.05, 2.29, 32.22 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 50 + HG2 MET 42 OK 95 96 100 100 4.4-5.7 8157/3.3=91, ~8163=60...(12) Violated in 1 structures by 0.01 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 2.8-4.9 8019/3.3=97...(20) HG3 ARG 16 + HG2 MET 42 OK 21 85 25 98 5.1-9.0 ~8036=52, ~8040=48...(11) HB2 LEU 17 - HG2 MET 42 far 0 90 0 - 7.5-10.7 QG2 VAL 53 - HG2 MET 76 far 0 65 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 8033 from cnoeabs.peaks (1.28, 2.29, 32.22 ppm; 4.30 A increased from 4.05 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 78 + HG2 MET 42 OK 100 100 100 100 3.0-4.2 8848/1.8=85, 2.1/8029=85...(18) QG2 VAL 78 - HG2 MET 76 far 0 66 0 - 7.6-8.5 QG2 THR 70 - HG2 MET 76 far 0 44 0 - 8.6-9.4 HG2 LYS 37 - HG2 MET 42 far 0 99 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 8034 from cnoeabs.peaks (1.45, 2.29, 32.22 ppm; 4.71 A): 3 out of 8 assignments used, quality = 0.97: QB ALA 45 + HG2 MET 42 OK 92 92 100 100 2.6-3.8 8037/3.0=78, 8017/3.3=74...(20) QB ALA 39 + HG2 MET 42 OK 49 99 50 100 3.8-6.2 ~7935=48, 2.1/8003=46...(18) HB3 ARG 16 + HG2 MET 42 OK 22 99 25 89 4.7-8.5 ~8036=31, ~8040=28...(12) QB ALA 79 - HG2 MET 76 poor 12 48 25 - 5.3-5.6 QB ALA 79 - HG2 MET 42 far 0 81 0 - 6.4-8.9 HG2 LYS 84 - HG2 MET 42 far 0 90 0 - 7.2-15.0 HG3 LYS 80 - HG2 MET 76 far 0 67 0 - 8.2-9.6 HG3 LYS 84 - HG2 MET 42 far 0 90 0 - 8.7-14.6 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 1 assignment used, quality = 0.00: HB2 PHE 74 - HG2 MET 76 far 0 42 0 - 8.5-9.1 Violated in 20 structures by 4.76 A. Peak 8036 from cnoeabs.peaks (2.95, 1.71, 34.74 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.99: HD2 ARG 16 + HB2 MET 42 OK 99 100 100 99 3.1-4.9 8040/1.8=68...(13) HE3 LYS 84 - HB2 MET 42 far 0 78 0 - 7.4-18.0 HE2 LYS 84 - HB2 MET 42 far 0 71 0 - 7.6-17.2 Violated in 3 structures by 0.01 A. Peak 8037 from cnoeabs.peaks (1.45, 1.71, 34.74 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 45 + HB2 MET 42 OK 97 97 100 100 1.8-3.3 8071=97, 8041/1.8=66...(17) QB ALA 39 - HB2 MET 42 far 10 96 10 - 4.2-5.9 HB3 ARG 16 - HB2 MET 42 far 0 100 0 - 4.9-6.4 HG3 LYS 84 - HB2 MET 42 far 0 83 0 - 6.8-14.9 HG2 LYS 84 - HB2 MET 42 far 0 83 0 - 7.5-15.3 QB ALA 79 - HB2 MET 42 far 0 89 0 - 7.9-9.1 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 4.4-5.1 8072/8071=88...(8) QG1 VAL 53 + HB2 MET 42 OK 70 78 95 94 5.4-6.5 8231/8039=52, ~8032=43...(6) Violated in 0 structures by 0.00 A. Peak 8039 from cnoeabs.peaks (0.91, 1.71, 34.74 ppm; 5.32 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 78 + HB2 MET 42 OK 99 99 100 100 3.3-4.1 8029/3.0=91, 8847/3.0=89...(14) QD1 LEU 41 - HB2 MET 42 far 0 89 0 - 6.2-7.5 QG2 VAL 81 - HB2 MET 42 far 0 68 0 - 6.4-8.2 QD1 ILE 19 - HB2 MET 42 far 0 71 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 8040 from cnoeabs.peaks (2.95, 2.27, 34.74 ppm; 5.34 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.98: HD2 ARG 16 + HB3 MET 42 OK 98 98 100 100 2.9-5.2 8036/1.8=90, 2.9/7991=58...(15) HE3 LYS 84 - HG2 GLU 56 far 2 46 5 - 5.9-18.0 HE2 LYS 84 - HG2 GLU 56 far 0 40 0 - 6.0-18.3 HE2 LYS 84 - HB3 MET 42 far 0 60 0 - 8.2-18.8 HE3 LYS 84 - HB3 MET 42 far 0 68 0 - 8.8-19.6 Violated in 0 structures by 0.00 A. Peak 8041 from cnoeabs.peaks (1.46, 2.27, 34.74 ppm; 3.73 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 45 + HB3 MET 42 OK 99 100 100 99 1.9-3.5 8071/1.8=68, 8017/4.3=44...(18) QB ALA 39 - HB3 MET 42 poor 18 83 25 89 4.1-5.8 2.1/8002=35, ~7931=26...(12) HG3 LYS 80 - HG2 GLU 56 far 0 73 0 - 4.5-6.5 HB3 ARG 16 - HB3 MET 42 far 0 99 0 - 4.8-7.2 QB ALA 79 - HB3 MET 42 far 0 98 0 - 6.7-9.2 HG3 LYS 84 - HB3 MET 42 far 0 63 0 - 7.0-16.5 HG3 LYS 84 - HG2 GLU 56 far 0 42 0 - 7.0-16.2 HG2 LYS 84 - HG2 GLU 56 far 0 42 0 - 7.5-16.1 QB ALA 79 - HG2 GLU 56 far 0 73 0 - 8.2-8.6 HG2 LYS 84 - HB3 MET 42 far 0 63 0 - 8.5-16.9 QB ALA 45 - HG2 GLU 56 far 0 77 0 - 9.6-10.0 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 2.9-5.4 8848/3.0=87, 8018/4.3=79...(15) QG2 VAL 78 - HG2 GLU 56 far 0 67 0 - 6.7-7.2 HG2 LYS 37 - HB3 MET 42 far 0 96 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8043 from cnoeabs.peaks (1.06, 2.27, 34.74 ppm; 5.48 A increased from 5.16 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + HB3 MET 42 OK 100 100 100 100 4.2-5.6 8157/4.3=84...(7) QG1 VAL 53 + HG2 GLU 56 OK 39 40 100 100 5.2-5.8 ~8207=52, ~8315=48...(13) QG1 VAL 53 + HB3 MET 42 OK 31 60 55 95 4.7-6.4 ~8032=40, 8020/4.3=38...(7) QG2 VAL 50 - HG2 GLU 56 far 0 77 0 - 8.9-9.5 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...(15) QG2 VAL 81 + HG2 GLU 56 OK 36 38 100 97 2.6-2.9 9011/1.8=54, ~9012=42...(13) QD1 LEU 41 - HB3 MET 42 far 0 95 0 - 5.5-7.3 QG2 VAL 81 - HB3 MET 42 far 0 57 0 - 5.7-8.4 QD1 ILE 19 - HB3 MET 42 far 0 81 0 - 6.9-8.4 QG1 VAL 78 - HG2 GLU 56 far 0 77 0 - 7.7-8.3 QD1 LEU 62 - HG2 GLU 56 far 0 54 0 - 8.3-8.5 QD1 LEU 41 - HG2 GLU 56 far 0 69 0 - 9.8-10.2 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 3.2-4.2 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 3.4-4.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (7.42, 4.17, 64.29 ppm; 5.08 A increased from 4.78 A): 1 out of 1 assignment used, quality = 0.91: H ALA 45 + HA PRO 43 OK 91 93 100 98 3.4-4.9 6574/6565=81...(4) Violated in 0 structures by 0.00 A. Peak 8050 from cnoeabs.peaks (1.46, 4.17, 64.29 ppm; 5.39 A increased from 5.07 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 45 + HA PRO 43 OK 98 100 100 98 4.3-5.3 2.9/8049=75...(5) QB ALA 39 - HA PRO 43 far 0 76 0 - 6.1-7.9 HB3 ARG 16 - HA PRO 43 far 0 98 0 - 6.9-9.1 QB ALA 79 - HA PRO 43 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8051 from cnoeabs.peaks (4.24, 3.49, 49.61 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 41 + HD2 PRO 43 OK 92 99 100 92 3.0-4.7 7983/1.8=79, 3.6/8012=63 HA SER 86 - HD2 PRO 43 poor 12 60 20 - 4.2-18.1 HA GLN 83 - HD2 PRO 43 far 0 96 0 - 7.6-10.6 Violated in 2 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 = 0.95: HA LEU 41 + HD3 PRO 43 OK 95 99 100 97 3.2-4.4 8051/1.8=69, 7983=67 HA SER 86 - HD3 PRO 43 far 14 92 15 - 4.4-18.4 HA GLN 83 - HD3 PRO 43 far 0 68 0 - 7.9-10.6 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 5 assignments used, quality = 1.00: HB2 PRO 43 + HA3 GLY 44 OK 98 100 100 98 4.0-5.7 ~6565=75, ~1499=73...(6) QE MET 82 + HA3 GLY 44 OK 94 97 100 96 4.3-5.2 8914/4.9=74, 8925/3.6=74...(4) HB ILE 33 + HA2 GLY 32 OK 86 89 100 97 5.1-5.3 6394/3.5=96, ~6386=19 QE MET 42 - HA3 GLY 44 far 0 100 0 - 8.2-8.4 HB3 PRO 11 - HA3 GLY 44 far 0 78 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 8055 from cnoeabs.peaks (1.93, 3.64, 45.19 ppm; 5.94 A increased from 5.59 A): 3 out of 5 assignments used, quality = 1.00: QE MET 82 + HA2 GLY 44 OK 98 100 100 98 5.1-6.2 8914/4.9=81, 8925/3.6=81...(4) HB2 PRO 43 + HA2 GLY 44 OK 86 87 100 99 4.9-6.4 ~6565=80, ~1499=79...(5) HG3 PRO 43 + HA2 GLY 44 OK 43 65 100 66 6.2-6.4 6569/3.0=54, ~8054=23 HG3 PRO 11 - HA2 GLY 44 lone 3 83 75 5 4.6-6.9 8057/3.6=1 QE MET 42 - HA2 GLY 44 far 0 85 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 8060 from cnoeabs.peaks (2.48, 4.49, 51.68 ppm; 5.18 A increased from 4.88 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 49 + HA ALA 45 OK 100 100 100 100 4.6-5.0 8132=95, 8125/2.1=93...(11) HG2 MET 82 + HA ALA 45 OK 35 100 35 99 5.2-7.1 3.4/8924=79, ~8914=57...(7) HB VAL 53 - HA ALA 45 far 0 92 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8062 from cnoeabs.peaks (3.68, 1.46, 21.43 ppm; 5.33 A increased from 4.74 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 16 + QB ALA 45 OK 96 97 100 99 4.4-5.3 1.8/8064=89...(8) HA ALA 39 + QB ALA 45 OK 77 81 100 96 5.4-5.9 7932/8017=64...(7) Violated in 0 structures by 0.00 A. Peak 8063 from cnoeabs.peaks (3.43, 1.46, 21.43 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 43 + QB ALA 45 OK 99 100 100 100 4.4-5.6 8919/8914=69...(9) HA VAL 50 + QB ALA 45 OK 99 99 100 100 4.9-5.1 3.2/8072=89, 3.0/8147=82...(8) HA VAL 78 - QB ALA 45 far 0 100 0 - 6.0-6.4 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 = 0.98: HD2 ARG 16 + QB ALA 45 OK 98 100 100 98 3.9-5.0 8155/8072=66...(8) HE3 LYS 84 - QB ALA 45 far 5 90 5 - 5.4-14.8 HE2 LYS 84 - QB ALA 45 far 0 85 0 - 6.5-14.1 Violated in 3 structures by 0.00 A. Peak 8065 from cnoeabs.peaks (2.87, 1.46, 21.43 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: HG3 MET 42 + QB ALA 45 OK 97 97 100 100 3.9-4.4 3.3/8017=90, 3.0/8071=87...(15) HE2 LYS 80 - QB ALA 45 far 0 57 0 - 9.5-12.8 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 2.5-3.5 8125=77, 1.8/8070=75...(16) HG2 MET 82 + QB ALA 45 OK 71 100 80 88 3.1-4.7 3.4/8914=56, ~8924=28...(10) HB VAL 53 - QB ALA 45 far 0 92 0 - 5.9-6.2 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 1.9-3.5 8041=68, 1.8/8071=59...(18) HG3 GLU 49 + QB ALA 45 OK 96 99 100 96 2.0-3.6 3.0/8070=47, 3.0/8125=41...(12) HG2 MET 42 + QB ALA 45 OK 94 96 100 98 2.6-3.8 3.3/8017=51, 3.0/8071=46...(20) HB2 PRO 11 - QB ALA 45 far 0 63 0 - 6.4-7.7 HG2 GLU 56 - QB ALA 45 far 0 76 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8068 from cnoeabs.peaks (2.16, 1.46, 21.43 ppm; 4.77 A): 0 out of 4 assignments used, quality = 0.00: HG2 ARG 16 - QB ALA 45 far 0 68 0 - 5.6-6.6 HB2 GLN 83 - QB ALA 45 far 0 89 0 - 7.8-9.7 HB3 GLN 83 - QB ALA 45 far 0 87 0 - 8.6-10.3 HB3 LEU 17 - QB ALA 45 far 0 100 0 - 9.2-9.9 Violated in 20 structures by 1.07 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 100 100 100 100 3.0-3.2 8017=94, 8157/8072=39...(19) QE MET 82 + QB ALA 45 OK 91 95 100 96 2.1-3.0 8914=67, 8924/2.1=41...(18) HB VAL 81 - QB ALA 45 far 0 76 0 - 5.5-5.9 HB2 PRO 43 - QB ALA 45 far 0 100 0 - 5.7-6.6 HB3 PRO 11 - QB ALA 45 far 0 85 0 - 5.8-7.3 HB2 GLU 56 - QB ALA 45 far 0 97 0 - 9.7-9.9 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 2.0-2.7 1.8/8125=64, 8127=44...(14) HG2 PRO 11 - QB ALA 45 far 0 100 0 - 4.6-5.8 HB2 LYS 84 - QB ALA 45 far 0 98 0 - 6.2-10.9 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 1.8-3.3 8037=96, 1.8/8041=68...(17) Violated in 0 structures by 0.00 A. Peak 8072 from cnoeabs.peaks (1.07, 1.46, 21.43 ppm; 3.65 A increased from 3.44 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 50 + QB ALA 45 OK 97 100 100 97 3.3-3.5 8157/8017=54, 8160=46...(13) QG1 VAL 53 - QB ALA 45 far 0 76 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 8073 from cnoeabs.peaks (0.96, 1.46, 21.43 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 81 + QB ALA 45 OK 100 100 100 100 4.1-4.5 8898=91, 8021/8017=75...(13) QG2 VAL 81 - QB ALA 45 far 0 81 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 8076 from cnoeabs.peaks (3.96, 1.46, 21.43 ppm; 5.95 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 49 + QB ALA 45 OK 100 100 100 100 4.3-5.0 8121=100, 3.0/8070=98...(12) HA ARG 16 + QB ALA 45 OK 35 71 55 91 6.1-6.8 5.2/8064=63...(4) HA LEU 17 - QB ALA 45 far 0 99 0 - 7.7-8.3 HA CYS 54 - QB ALA 45 far 0 100 0 - 9.7-10.0 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 3.2-3.7 3.0/8071=82, 3.0/8041=72...(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 3.8-4.2 8120=86, 3.7/8070=84...(10) H SER 86 - QB ALA 45 far 0 96 0 - 7.1-14.9 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 3.8-4.2 8147=100, 6634/8072=80...(11) H LEU 17 - QB ALA 45 far 0 100 0 - 7.6-8.3 H ASP 18 - QB ALA 45 far 0 68 0 - 9.2-9.9 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 2.5-3.4 8108=95, 8109/3.0=67...(5) Violated in 0 structures by 0.00 A. Peak 8089 from cnoeabs.peaks (1.77, 3.64, 47.85 ppm; 6.11 A increased from 5.75 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 49 + HA2 GLY 47 OK 97 100 100 98 4.8-6.6 4.2/6622=79...(4) HG2 PRO 11 + HA2 GLY 47 OK 97 99 100 98 4.6-6.2 7404/7390=82, ~7245=59...(7) Violated in 0 structures by 0.00 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 3.0-4.1 2.1/1568=78, 8152=75...(12) QG1 VAL 53 - HA2 GLY 47 far 0 65 0 - 8.0-9.3 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 = 0.99: QG2 ILE 19 + HA2 GLY 47 OK 99 100 100 99 3.5-4.3 349/7390=72, 7384/1.8=53...(12) QG1 VAL 50 + HA2 GLY 47 OK 39 98 40 100 4.3-5.4 2.1/1568=75, 2.1/8090=71...(12) Violated in 0 structures by 0.00 A. Peak 8092 from cnoeabs.peaks (0.89, 3.64, 47.85 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 19 + HA2 GLY 47 OK 100 100 100 100 2.7-3.8 7390=100, 8095/1.8=73...(13) QG1 VAL 78 - HA2 GLY 47 far 0 81 0 - 9.2-10.9 Violated in 1 structures by 0.00 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 2.3-4.7 8090/1.8=85, 8154=78...(14) QG1 VAL 53 - HA3 GLY 47 far 0 76 0 - 7.7-9.5 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 = 1.00: QG2 ILE 19 + HA3 GLY 47 OK 100 100 100 100 3.2-4.5 349/8095=71, 8091/1.8=57...(11) QG1 VAL 50 + HA3 GLY 47 OK 59 98 60 100 3.8-5.7 2.1/8093=66, 2.1/1574=65...(11) Violated in 0 structures by 0.00 A. Peak 8095 from cnoeabs.peaks (0.88, 4.09, 47.85 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 19 + HA3 GLY 47 OK 95 99 100 96 2.5-3.9 7390/1.8=76, 349/7384=33...(11) QG1 VAL 78 - HA3 GLY 47 far 0 71 0 - 9.0-11.1 Violated in 2 structures by 0.00 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 4.4-5.0 4.7=100 HB3 LEU 20 - HA3 GLY 47 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8097 from cnoeabs.peaks (1.94, 4.09, 47.85 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 11 - HA3 GLY 47 far 0 100 0 - 5.9-7.6 QE MET 82 - HA3 GLY 47 far 0 81 0 - 8.4-10.0 Violated in 20 structures by 1.54 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 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 8099 from cnoeabs.peaks (1.96, 3.64, 47.85 ppm; 6.11 A increased from 5.75 A): 3 out of 4 assignments used, quality = 0.96: HB ILE 19 + HA2 GLY 47 OK 78 78 100 100 4.9-6.3 3.2/8092=98, ~8095=80...(10) HG12 ILE 19 + HA2 GLY 47 OK 72 76 95 100 5.6-6.7 2.1/8092=100, ~8095=92...(9) HG3 PRO 11 + HA2 GLY 47 OK 30 97 35 89 5.8-7.7 ~7245=59, 1.8/8089=42...(4) HB3 HIS 4 - HA2 GLY 47 far 4 89 5 - 5.7-26.2 Violated in 0 structures by 0.00 A. Peak 8100 from cnoeabs.peaks (1.77, 4.09, 47.85 ppm; 6.01 A increased from 5.66 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 49 + HA3 GLY 47 OK 93 95 100 99 5.0-6.0 4.2/6623=72, 3.7/8103=72...(5) HG2 PRO 11 + HA3 GLY 47 OK 87 92 100 95 4.8-6.0 7404/8095=64, ~7245=57...(7) Violated in 0 structures by 0.00 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 98 4.1-4.6 6594/3.0=66, 8108/3.6=63...(5) Violated in 2 structures by 0.00 A. Peak 8102 from cnoeabs.peaks (4.64, 4.09, 47.85 ppm; 4.81 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.96: HA SER 46 + HA3 GLY 47 OK 96 97 100 100 4.3-4.7 6592/3.0=84, 3.0/8101=70...(6) HA HIS 3 - HA3 GLY 47 far 0 100 0 - 8.6-21.7 Violated in 0 structures by 0.00 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 3.9-4.5 6605/3.6=90, 6613/4.7=79...(8) 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): 1 out of 9 assignments used, quality = 0.73: HG3 GLU 49 + QB ALA 48 OK 73 83 95 93 3.5-5.4 6618/6613=61...(5) HB VAL 50 - QB ALA 48 far 0 63 0 - 5.8-6.2 HG2 GLU 64 - QB ALA 61 far 0 26 0 - 6.4-6.6 HB3 MET 42 - QB ALA 48 far 0 71 0 - 8.2-9.9 HB2 PRO 11 - QB ALA 48 far 0 100 0 - 8.6-10.0 HG2 GLU 56 - QB ALA 48 far 0 100 0 - 9.2-9.7 HG2 GLU 56 - QB ALA 61 far 0 56 0 - 9.4-9.6 HB2 ARG 16 - QB ALA 48 far 0 68 0 - 9.4-10.8 HG2 GLN 71 - QB ALA 61 far 0 44 0 - 9.7-11.0 Violated in 2 structures by 0.04 A. Peak 8111 from cnoeabs.peaks (1.63, 1.38, 17.98 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.55: HG LEU 62 + QB ALA 61 OK 55 56 100 97 3.5-3.7 6832/6828=57...(10) HG3 ARG 66 - QB ALA 61 far 3 56 5 - 2.0-5.2 HG2 ARG 66 - QB ALA 61 far 3 55 5 - 3.5-5.5 HB2 LYS 51 - QB ALA 48 far 0 100 0 - 4.5-5.1 HD3 LYS 84 - QB ALA 48 far 0 60 0 - 7.3-13.8 HB3 MET 76 - QB ALA 61 far 0 55 0 - 8.0-8.6 HG LEU 20 - QB ALA 48 far 0 96 0 - 9.5-9.8 HG12 ILE 38 - QB ALA 61 far 0 48 0 - 9.7-10.1 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 = 0.98: HG3 MET 82 + HA ALA 79 OK 94 95 100 99 4.3-5.4 8913/8851=71...(8) HE3 LYS 51 + HA ALA 48 OK 38 100 40 95 3.1-7.4 4.9/1580=59, 4.9/1676=56...(7) HE2 LYS 51 + HA ALA 48 OK 33 99 35 95 3.0-7.9 4.9/1580=59, 4.9/1676=56...(7) HB3 ASP 85 - HA ALA 79 far 14 93 15 - 4.7-14.4 HB3 ASP 85 - HA ALA 48 far 0 99 0 - 7.7-21.6 Violated in 0 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (0.91, 4.04, 54.81 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 78 + HA ALA 79 OK 95 95 100 100 3.3-3.7 8851=100, 2604/3.0=84...(16) QD1 LEU 41 + HA ALA 79 OK 72 88 90 92 5.0-6.1 3.1/8866=58, 7108/3.0=38...(7) QD1 ILE 19 - HA ALA 48 far 0 83 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8114 from cnoeabs.peaks (0.78, 4.04, 54.81 ppm; 5.96 A increased from 5.29 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 51 + HA ALA 48 OK 95 95 100 100 5.1-6.3 3.0/1580=98, 3.0/1676=95...(8) HG3 LYS 51 + HA ALA 48 OK 93 93 100 100 4.6-6.3 3.0/1580=98, 3.0/1676=95...(8) QG2 ILE 38 - HA ALA 79 far 0 88 0 - 6.9-7.4 QD2 LEU 20 - HA ALA 79 far 0 87 0 - 9.3-9.7 QD2 LEU 20 - HA ALA 48 far 0 95 0 - 9.3-9.7 QD1 ILE 22 - HA ALA 48 far 0 85 0 - 10.0-10.7 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 7 assignments used, quality = 1.00: QB ALA 45 + HA GLU 49 OK 100 100 100 100 4.3-5.0 8070/3.0=92, 8125/3.0=87...(12) HG3 LYS 84 - HA GLU 49 far 0 68 0 - 6.8-13.4 HG2 LYS 84 - HA GLU 49 far 0 68 0 - 7.8-13.3 HB3 ARG 16 - HA GLU 49 far 0 100 0 - 8.5-9.7 QB ALA 39 - HA GLU 49 far 0 87 0 - 8.9-9.6 HG3 LYS 80 - HA GLU 49 far 0 99 0 - 9.4-10.9 QB ALA 79 - HA GLU 49 far 0 97 0 - 10.0-10.4 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 3.8-3.9 6613/2.9=90, 8110/4.0=59...(6) HG2 LYS 80 - HA GLU 49 far 0 81 0 - 8.5-9.5 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 = 0.99: QG2 VAL 53 + HA GLU 49 OK 99 100 100 99 3.9-4.2 8901/8889=75...(9) QG2 THR 55 - HA GLU 49 far 0 98 0 - 8.8-9.0 HG3 ARG 16 - HA GLU 49 far 0 63 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 8124 from cnoeabs.peaks (0.95, 3.96, 59.00 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.96: QG1 VAL 81 + HA GLU 49 OK 95 96 100 100 2.3-2.7 8889=82, 7686/3.0=51...(14) QG2 VAL 81 + HA GLU 49 OK 23 97 25 96 4.2-4.7 2.1/8889=65...(11) 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 2.5-3.5 8070/1.8=85, 8066=58...(16) HB3 ARG 16 - HB2 GLU 49 far 0 100 0 - 7.0-9.2 HG3 LYS 84 - HB2 GLU 49 far 0 68 0 - 7.2-13.6 QB ALA 39 - HB2 GLU 49 far 0 87 0 - 7.3-9.1 HG2 LYS 84 - HB2 GLU 49 far 0 68 0 - 8.1-13.6 QB ALA 79 - HB2 GLU 49 far 0 97 0 - 8.8-9.3 HG3 LYS 80 - HB2 GLU 49 far 0 99 0 - 9.6-11.2 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 = 1.00: QG2 VAL 81 + HB2 GLU 49 OK 99 99 100 100 4.5-5.1 ~7686=59, ~8897=58...(12) QG1 VAL 81 + HB2 GLU 49 OK 90 90 100 100 2.0-2.9 7686/1.8=87, 8889/3.0=66...(13) Violated in 0 structures by 0.00 A. Peak 8127 from cnoeabs.peaks (1.45, 1.78, 29.34 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 45 + HB3 GLU 49 OK 90 90 100 100 2.0-2.7 8070=90, 8125/1.8=86...(14) HB3 ARG 16 - HB3 GLU 49 far 0 99 0 - 5.9-8.0 QB ALA 39 - HB3 GLU 49 far 0 99 0 - 7.1-8.7 HG3 LYS 84 - HB3 GLU 49 far 0 92 0 - 8.8-14.6 HG2 LYS 84 - HB3 GLU 49 far 0 92 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (0.96, 2.20, 37.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 81 + HG2 GLU 49 OK 100 100 100 100 2.3-4.0 8894=100, 8130/1.8=70...(9) QG2 VAL 81 - HG2 GLU 49 far 4 83 5 - 4.2-6.4 Violated in 0 structures by 0.00 A. Peak 8129 from cnoeabs.peaks (1.39, 2.27, 37.63 ppm; 5.91 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 48 + HG3 GLU 49 OK 92 92 100 100 3.5-5.4 3.7/6618=94, 8110=76...(5) HG2 LYS 80 - HG3 GLU 49 far 0 100 0 - 9.0-11.6 HB3 LEU 20 - HG3 GLU 49 far 0 73 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (0.95, 2.27, 37.63 ppm; 4.67 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 81 + HG3 GLU 49 OK 99 99 100 100 2.5-4.5 8894/1.8=91, 7686/3.0=73...(10) QG2 VAL 81 - HG3 GLU 49 far 9 93 10 - 5.1-7.0 Violated in 0 structures by 0.00 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 4.6-5.0 2.1/8125=95, ~8070=79...(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 3.6-4.1 8086=95, 8084/1.8=76...(8) Violated in 0 structures by 0.00 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 2.1-2.8 8084=97, 8086/1.8=84...(8) Violated in 0 structures by 0.00 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 3.9-4.6 7118=98, 7119/3.6=93...(7) H LYS 80 - HA VAL 50 far 0 94 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8142 from cnoeabs.peaks (7.18, 1.07, 21.75 ppm; 5.14 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.64: HD2 HIS 23 + QG2 VAL 50 OK 64 78 100 82 4.7-5.0 8145/2.1=54...(5) H LYS 37 - QG2 VAL 50 far 0 97 0 - 9.6-10.6 H ARG 25 - QG2 VAL 50 far 0 76 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8143 from cnoeabs.peaks (8.20, 0.99, 22.95 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: H LEU 20 + QG1 VAL 50 OK 99 99 100 100 2.5-3.0 6168/8164=67...(17) H GLY 52 + QG1 VAL 50 OK 64 98 70 93 4.7-5.0 6658/4.4=56...(9) 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 = 0.94: H ILE 19 + QG1 VAL 50 OK 94 97 100 98 3.9-4.1 6147=46, 6151/8143=45...(9) HE1 HIS 23 - QG1 VAL 50 far 10 97 10 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (7.16, 0.99, 22.95 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.91: HD2 HIS 23 + QG1 VAL 50 OK 91 100 100 91 2.1-2.4 7506=49, 8142/2.1=41...(10) HZ PHE 74 - QG1 VAL 50 far 0 97 0 - 5.5-6.5 QD PHE 74 - QG1 VAL 50 far 0 97 0 - 5.7-6.2 H ARG 25 - QG1 VAL 50 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 8151 from cnoeabs.peaks (3.92, 0.99, 22.95 ppm; 4.43 A increased from 3.94 A): 2 out of 3 assignments used, quality = 0.99: HA ARG 16 + QG1 VAL 50 OK 97 99 100 98 4.3-4.5 8153/2.1=57, 8718=42...(9) HA LEU 17 + QG1 VAL 50 OK 64 71 100 91 4.2-4.5 7446/7441=45...(10) HB2 SER 46 - QG1 VAL 50 far 0 85 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 8152 from cnoeabs.peaks (3.65, 1.07, 21.75 ppm; 4.15 A increased from 3.90 A): 2 out of 4 assignments used, quality = 1.00: HA2 GLY 47 + QG2 VAL 50 OK 100 100 100 100 3.0-4.1 8090=80, 1568/2.1=69...(12) HD3 ARG 16 + QG2 VAL 50 OK 32 76 45 94 2.9-4.9 1.8/8155=68, 3.5/8160=33...(8) HA2 GLY 44 - QG2 VAL 50 far 0 97 0 - 7.8-8.2 HA ILE 38 - QG2 VAL 50 far 0 68 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 8153 from cnoeabs.peaks (3.94, 1.07, 21.75 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.89: HA ARG 16 + QG2 VAL 50 OK 89 99 100 91 3.2-3.9 3.0/8160=35, 5.2/8155=30...(10) HA LEU 17 - QG2 VAL 50 poor 19 97 30 64 4.5-5.2 7446/7442=26...(8) HA GLU 49 - QG2 VAL 50 far 0 92 0 - 4.9-5.1 HA CYS 54 - QG2 VAL 50 far 0 90 0 - 6.8-7.4 HA LYS 37 - QG2 VAL 50 far 0 100 0 - 9.8-10.6 Violated in 0 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 2.3-4.7 1.8/8090=88, 8093=83...(14) HB3 SER 24 - QG2 VAL 50 far 0 97 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 8155 from cnoeabs.peaks (2.95, 1.07, 21.75 ppm; 4.49 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.99: HD2 ARG 16 + QG2 VAL 50 OK 99 100 100 99 3.4-4.3 7303=78, 1.8/7297=50...(11) HE3 LYS 84 - QG2 VAL 50 far 0 85 0 - 9.5-17.7 HE2 LYS 84 - QG2 VAL 50 far 0 78 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (2.00, 1.07, 21.75 ppm; 4.10 A): 2 out of 8 assignments used, quality = 0.98: HB ILE 19 + QG2 VAL 50 OK 88 89 100 99 2.7-3.3 7388/2.1=50, ~7387=48...(17) HG12 ILE 19 + QG2 VAL 50 OK 80 90 90 98 4.0-4.8 354/2.1=36, ~7387=36...(15) HB2 LEU 20 - QG2 VAL 50 far 0 100 0 - 4.8-5.8 HB3 HIS 4 - QG2 VAL 50 far 0 78 0 - 7.8-23.4 HB2 LYS 21 - QG2 VAL 50 far 0 89 0 - 8.0-8.8 HB2 GLU 13 - QG2 VAL 50 far 0 85 0 - 8.6-9.5 HB2 GLU 14 - QG2 VAL 50 far 0 99 0 - 9.4-10.3 HB3 GLU 14 - QG2 VAL 50 far 0 99 0 - 9.5-10.2 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 98 1.9-2.5 8020=55, 8017/8072=43...(15) HB3 PRO 11 - QG2 VAL 50 far 0 68 0 - 4.7-5.9 QE MET 82 - QG2 VAL 50 far 0 99 0 - 5.9-6.6 HB VAL 81 - QG2 VAL 50 far 0 90 0 - 6.5-7.0 HB2 GLU 56 - QG2 VAL 50 far 0 100 0 - 8.7-9.0 HB2 PRO 43 - QG2 VAL 50 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8158 from cnoeabs.peaks (1.77, 1.07, 21.75 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.92: HB3 GLU 49 + QG2 VAL 50 OK 92 97 100 96 3.2-4.0 4.2/6634=61...(6) HG2 PRO 11 - QG2 VAL 50 poor 19 95 75 27 4.4-5.0 8089/8090=13...(3) HB3 LEU 41 - QG2 VAL 50 far 0 63 0 - 8.4-9.1 HB3 LYS 21 - QG2 VAL 50 far 0 71 0 - 9.2-9.9 HB2 LYS 84 - QG2 VAL 50 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8159 from cnoeabs.peaks (1.65, 1.07, 21.75 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.63: HG LEU 20 + QG2 VAL 50 OK 63 63 100 100 3.3-3.8 2.1/8176=66, ~7444=53...(20) HB2 LYS 51 - QG2 VAL 50 far 0 93 0 - 5.8-6.3 QB ALA 77 - QG2 VAL 50 far 0 87 0 - 7.0-7.5 HD2 LYS 21 - QG2 VAL 50 far 0 78 0 - 7.3-8.4 HD3 LYS 21 - QG2 VAL 50 far 0 78 0 - 7.3-9.1 HG12 ILE 22 - QG2 VAL 50 far 0 97 0 - 8.2-9.1 HD3 LYS 84 - QG2 VAL 50 far 0 95 0 - 9.7-15.9 HD2 LYS 84 - QG2 VAL 50 far 0 93 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 8160 from cnoeabs.peaks (1.44, 1.07, 21.75 ppm; 3.16 A): 2 out of 5 assignments used, quality = 0.95: QB ALA 45 + QG2 VAL 50 OK 80 87 100 92 3.3-3.5 8072=56, 8017/8157=34...(12) HB3 ARG 16 + QG2 VAL 50 OK 72 98 100 74 2.8-3.3 3.0/8153=30, 3.5/8155=27...(8) QB ALA 39 - QG2 VAL 50 poor 20 100 20 - 3.7-4.4 QB ALA 79 - QG2 VAL 50 far 0 73 0 - 9.5-9.8 HG LEU 35 - QG2 VAL 50 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8161 from cnoeabs.peaks (2.44, 0.99, 22.95 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.82: HB VAL 53 + QG1 VAL 50 OK 71 71 100 100 3.3-3.6 2.1/8232=83...(15) HG CYS 54 + QG1 VAL 50 OK 41 100 75 54 2.9-5.9 7427/7444=32...(3) HG3 GLU 40 - QG1 VAL 50 far 0 85 0 - 9.1-9.6 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 9 assignments used, quality = 1.00: HB ILE 19 + QG1 VAL 50 OK 99 100 100 99 1.9-1.9 338=49, 7388/2.1=42...(21) HB2 LEU 20 + QG1 VAL 50 OK 88 89 100 100 3.6-4.0 3.1/7444=61, 3.1/7441=57...(20) HG12 ILE 19 + QG1 VAL 50 OK 39 100 40 99 3.9-4.3 354=48, 2.1/370=42...(18) HB2 LYS 21 - QG1 VAL 50 far 0 100 0 - 6.4-7.0 HG2 GLU 13 - QG1 VAL 50 far 0 97 0 - 8.4-9.5 HB3 HIS 4 - QG1 VAL 50 far 0 100 0 - 8.6-25.8 HB2 GLU 14 - QG1 VAL 50 far 0 96 0 - 9.7-10.4 HB3 GLU 14 - QG1 VAL 50 far 0 65 0 - 9.9-10.5 HB2 GLU 13 - QG1 VAL 50 far 0 100 0 - 9.9-10.4 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 6 assignments used, quality = 1.00: QE MET 42 + QG1 VAL 50 OK 100 100 100 100 2.8-3.4 8157/2.1=87...(13) HB3 PRO 11 - QG1 VAL 50 far 0 89 0 - 6.4-7.3 HB VAL 81 - QG1 VAL 50 far 0 71 0 - 7.2-7.6 HB2 GLU 56 - QG1 VAL 50 far 0 95 0 - 7.6-7.9 QE MET 82 - QG1 VAL 50 far 0 92 0 - 7.7-8.4 HB2 ARG 25 - QG1 VAL 50 far 0 96 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (1.63, 0.99, 22.95 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 20 + QG1 VAL 50 OK 99 99 100 100 1.8-1.8 2.1/7444=78, 2.1/7441=73...(25) HB2 LYS 51 - QG1 VAL 50 far 0 99 0 - 5.2-5.5 HD2 LYS 21 - QG1 VAL 50 far 0 100 0 - 5.9-7.3 HD3 LYS 21 - QG1 VAL 50 far 0 100 0 - 6.1-7.5 HG12 ILE 38 - QG1 VAL 50 far 0 99 0 - 7.8-8.0 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 4 assignments used, quality = 0.00: QB ALA 48 - QG1 VAL 50 far 0 65 0 - 6.5-6.7 HG LEU 35 - QG1 VAL 50 far 0 96 0 - 8.2-8.6 HG2 LYS 26 - QG1 VAL 50 far 0 100 0 - 8.7-12.1 HG3 LYS 26 - QG1 VAL 50 far 0 100 0 - 8.9-11.0 Violated in 20 structures by 1.73 A. Peak 8166 from cnoeabs.peaks (1.45, 3.43, 66.88 ppm; 5.20 A increased from 4.62 A): 3 out of 11 assignments used, quality = 0.99: QB ALA 45 + HA VAL 50 OK 92 92 100 100 4.9-5.1 8072/3.2=82, 8147/3.0=79...(8) QB ALA 79 + HA VAL 78 OK 75 75 100 100 5.0-5.0 2.1/8171=83, 7111/3.6=76...(20) QB ALA 39 + HA VAL 50 OK 33 99 70 48 5.5-6.0 8229/8224=24...(4) HB3 ARG 16 - HA VAL 50 far 0 99 0 - 5.8-6.7 QB ALA 45 - HA VAL 78 far 0 87 0 - 6.0-6.4 HG3 LYS 80 - HA VAL 78 far 0 97 0 - 7.0-8.1 HG3 LYS 84 - HA VAL 78 far 0 85 0 - 7.1-13.1 QB ALA 39 - HA VAL 78 far 0 95 0 - 7.3-7.7 HG2 LYS 84 - HA VAL 78 far 0 85 0 - 8.2-13.3 HB3 ARG 16 - HA VAL 78 far 0 96 0 - 9.9-10.8 QB ALA 79 - HA VAL 50 far 0 81 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (1.66, 3.43, 66.88 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 77 + HA VAL 78 OK 97 97 100 100 3.8-3.8 7093/3.0=85, 4.9=85...(15) HB2 LYS 51 - HA VAL 50 far 0 60 0 - 5.7-6.1 QB ALA 77 - HA VAL 50 far 0 100 0 - 6.2-6.7 HD3 LYS 84 - HA VAL 78 far 0 97 0 - 7.3-13.4 HD2 LYS 84 - HA VAL 78 far 0 97 0 - 7.8-13.9 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 5 assignments used, quality = 1.00: HB3 GLU 49 + HA VAL 50 OK 100 100 100 100 4.2-5.2 6629/3.0=86, ~6628=67...(6) HB3 GLU 49 - HA VAL 78 far 0 97 0 - 6.8-7.6 QE MET 76 - HA VAL 78 far 0 96 0 - 7.4-7.8 HB2 LYS 84 - HA VAL 78 far 0 95 0 - 7.6-11.4 HG2 PRO 11 - HA VAL 50 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (4.04, 3.43, 66.88 ppm; 4.89 A): 1 out of 7 assignments used, quality = 0.91: HA ALA 79 + HA VAL 78 OK 91 91 100 100 4.8-4.8 8851/3.2=74, 3.6/7118=55...(19) HA PHE 74 - HA VAL 78 far 0 83 0 - 6.4-6.9 HA MET 76 - HA VAL 78 far 0 55 0 - 6.4-6.6 HA ALA 48 - HA VAL 50 far 0 100 0 - 6.8-6.9 HB3 SER 24 - HA VAL 50 far 0 89 0 - 8.5-10.6 HA PHE 74 - HA VAL 50 far 0 89 0 - 8.9-9.4 HD3 PRO 11 - HA VAL 50 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8174 from cnoeabs.peaks (0.76, 3.43, 66.88 ppm; 4.45 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 20 + HA VAL 50 OK 100 100 100 100 3.7-4.0 7444/3.2=81...(24) QG2 ILE 38 + HA VAL 78 OK 96 96 100 100 4.4-4.7 7882/3.2=80, 7886/3.0=54...(16) QD2 LEU 20 - HA VAL 78 far 0 97 0 - 5.6-6.0 QG2 ILE 38 - HA VAL 50 far 0 100 0 - 5.7-6.0 HG2 LYS 51 - HA VAL 50 far 0 100 0 - 6.9-7.5 HG3 LYS 51 - HA VAL 50 far 0 100 0 - 7.0-7.8 QD1 LEU 17 - HA VAL 50 far 0 73 0 - 7.2-7.7 QD1 ILE 22 - HA VAL 50 far 0 100 0 - 8.9-9.5 QD1 LEU 17 - HA VAL 78 far 0 68 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8175 from cnoeabs.peaks (0.76, 2.22, 30.84 ppm; 5.89 A increased from 4.96 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 20 + HB VAL 50 OK 99 99 100 100 5.3-5.6 8176/2.1=99, 7444/2.1=99...(19) HG2 LYS 51 + HB VAL 50 OK 91 99 95 97 5.6-6.6 5.0/6646=81, 3.0/8178=46...(8) HG3 LYS 51 + HB VAL 50 OK 72 99 75 97 5.6-6.8 5.0/6646=81, 3.0/8178=46...(7) QD1 LEU 17 - HB2 ARG 16 far 2 45 5 - 6.4-7.1 QD1 ILE 22 - HB VAL 50 far 0 100 0 - 7.0-7.7 QD2 LEU 20 - HB2 ARG 16 far 0 59 0 - 7.2-7.8 QD1 LEU 17 - HB VAL 50 far 0 83 0 - 7.6-8.0 QG2 ILE 38 - HB VAL 50 far 0 98 0 - 7.8-8.2 QG2 ILE 38 - HB2 ARG 16 far 0 58 0 - 8.5-9.5 QD1 ILE 22 - HB2 ARG 16 far 0 62 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8176 from cnoeabs.peaks (0.75, 1.07, 21.75 ppm; 4.19 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 20 + QG2 VAL 50 OK 96 96 100 100 4.0-4.2 7444/2.1=88, 2.1/8159=76...(22) QD1 LEU 17 - QG2 VAL 50 far 0 90 0 - 5.4-6.0 QG2 ILE 38 - QG2 VAL 50 far 0 95 0 - 5.5-6.1 QD1 ILE 22 - QG2 VAL 50 far 0 99 0 - 6.5-7.0 HG3 LYS 51 - QG2 VAL 50 far 0 97 0 - 6.7-7.6 HG2 LYS 51 - QG2 VAL 50 far 0 96 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 8177 from cnoeabs.peaks (0.75, 0.99, 22.95 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.96: QD2 LEU 20 + QG1 VAL 50 OK 90 90 100 100 2.6-3.1 7444=90, 2.1/7441=63...(24) QD1 LEU 20 + QG1 VAL 50 OK 63 63 100 100 2.2-2.7 2.1/7444=68, 7441=58...(29) HG2 LYS 51 - QG1 VAL 50 far 0 90 0 - 4.7-6.1 QD1 LEU 17 - QG1 VAL 50 far 0 96 0 - 4.8-5.1 HG3 LYS 51 - QG1 VAL 50 far 0 92 0 - 5.2-6.6 QG2 ILE 38 - QG1 VAL 50 far 0 89 0 - 5.2-5.5 QD1 ILE 22 - QG1 VAL 50 far 0 97 0 - 5.3-5.7 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 9 assignments used, quality = 1.00: HB2 LYS 51 + HB VAL 50 OK 98 99 100 99 4.9-5.4 6650/6646=89...(9) HG LEU 20 + HB VAL 50 OK 81 81 100 100 4.6-4.7 8159/2.1=94, 8164/2.1=82...(19) HG LEU 20 - HB2 ARG 16 far 0 43 0 - 7.5-7.9 QB ALA 77 - HB VAL 50 far 0 71 0 - 8.6-9.0 HD2 LYS 21 - HB2 ARG 16 far 0 52 0 - 8.9-10.4 HD3 LYS 21 - HB2 ARG 16 far 0 52 0 - 9.1-10.2 HG12 ILE 22 - HB VAL 50 far 0 87 0 - 9.2-10.0 HD2 LYS 21 - HB VAL 50 far 0 92 0 - 9.4-10.9 HD3 LYS 21 - HB VAL 50 far 0 92 0 - 9.5-10.9 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 = 0.78: HD2 HIS 23 + HA LYS 51 OK 78 96 100 81 2.7-3.3 7379/7385=61...(7) HZ PHE 74 - HA LYS 51 far 0 81 0 - 7.6-8.3 QD PHE 74 - HA LYS 51 far 0 78 0 - 8.4-9.1 H ARG 25 - HA LYS 51 far 0 95 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8180 from cnoeabs.peaks (7.80, 1.30, 29.24 ppm; 5.38 A increased from 4.78 A): 2 out of 5 assignments used, quality = 0.97: HE1 HIS 23 + HD3 LYS 51 OK 84 100 100 84 3.0-5.9 8181/3.0=39, 7412/3.0=36...(4) HE1 HIS 23 + HD2 LYS 51 OK 79 100 95 84 2.4-6.3 8181/3.0=39, 7412/3.0=36...(4) H GLU 49 - HD3 LYS 51 far 0 65 0 - 6.8-9.1 H GLU 49 - HD2 LYS 51 far 0 65 0 - 7.0-9.4 H ILE 19 - HD3 LYS 51 far 0 68 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 8181 from cnoeabs.peaks (7.80, 2.71, 41.80 ppm; 5.07 A increased from 4.51 A): 2 out of 2 assignments used, quality = 0.92: HE1 HIS 23 + HE2 LYS 51 OK 76 100 100 76 2.9-5.3 8180/3.0=32, 8180/3.0=30...(4) HE1 HIS 23 + HE3 LYS 51 OK 68 100 90 76 2.1-6.1 8180/3.0=32, 8180/3.0=30...(4) Violated in 0 structures by 0.00 A. Peak 8182 from cnoeabs.peaks (3.33, 0.76, 24.64 ppm; 5.11 A): 7 out of 9 assignments used, quality = 0.95: HB3 HIS 23 + HG2 LYS 51 OK 51 94 100 54 3.6-5.7 7504=22, 7504/1.8=13...(7) HB3 CYS 54 + QD2 LEU 20 OK 45 47 100 97 2.9-4.7 3.9/8268=63, 1.8/8271=60...(9) HB2 HIS 23 + QD2 LEU 20 OK 37 59 100 62 4.7-5.2 385/380=32, 7504=22...(5) HB3 HIS 23 + HG3 LYS 51 OK 35 95 75 50 4.2-6.7 7504/1.8=18, 7504=16...(6) HB3 CYS 54 + HG3 LYS 51 OK 31 81 50 77 4.6-7.4 1807/4.0=53, 8274=19...(5) HB2 HIS 23 + HG2 LYS 51 OK 22 94 45 53 4.5-6.7 1.8/7504=19, 7504=13...(7) HB2 HIS 23 + HG3 LYS 51 OK 21 95 45 48 5.1-7.6 ~7504=15, 1.8/7504=14...(6) HB3 CYS 54 - HG2 LYS 51 poor 18 81 30 76 4.9-6.7 1807/4.0=53, 8274/1.8=17...(5) HB3 HIS 23 - QD2 LEU 20 poor 12 59 20 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 8183 from cnoeabs.peaks (2.44, 3.52, 60.33 ppm; 5.66 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: HG CYS 54 + HA LYS 51 OK 98 99 100 99 2.0-5.7 3.4/1663=88, 3.4/1801=74...(5) HB VAL 53 + HA LYS 51 OK 78 81 100 97 5.3-5.5 4.5/6695=72, 4.0/6683=68...(7) Violated in 0 structures by 0.00 A. Peak 8185 from cnoeabs.peaks (1.00, 3.52, 60.33 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 19 + HA LYS 51 OK 95 100 100 96 3.7-4.1 7385=59, 7403/3.0=52...(8) QG1 VAL 50 + HA LYS 51 OK 93 97 100 95 3.3-3.5 ~6646=38, ~1637=35...(12) QD1 LEU 29 - HA LYS 51 far 0 100 0 - 9.4-10.4 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 6 assignments used, quality = 1.00: QG2 ILE 19 + HB2 LYS 51 OK 99 99 100 100 5.2-5.5 7403/1.8=95, 7385/3.0=74...(6) QG1 VAL 50 + HB2 LYS 51 OK 98 100 100 98 5.2-5.5 4.4/6650=76, 8187/1.8=43...(8) HG13 ILE 38 + HB3 LYS 37 OK 58 59 100 98 3.4-3.8 6498/4.1=76, 2.1/8987=47...(8) QG2 VAL 69 - HB3 MET 76 far 0 84 0 - 8.7-9.5 HG13 ILE 38 - HB3 MET 76 far 0 98 0 - 9.3-10.0 QD1 LEU 29 - HB3 LYS 37 far 0 57 0 - 9.4-10.0 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 99 99 100 100 4.1-4.2 7403=98, 7385/3.0=65...(5) QG1 VAL 50 + HB3 LYS 51 OK 93 100 100 93 4.3-4.7 4.4/6651=68, 8185/3.0=35...(7) QG1 VAL 81 - HB3 LYS 51 far 0 60 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 8188 from cnoeabs.peaks (0.99, 2.71, 41.80 ppm; 4.57 A): 0 out of 5 assignments used, quality = 0.00: QG2 ILE 19 - HE2 LYS 51 far 0 100 0 - 5.2-7.4 QG2 ILE 19 - HE3 LYS 51 far 0 100 0 - 5.2-7.4 QG1 VAL 50 - HE3 LYS 51 far 0 100 0 - 6.1-8.3 QG1 VAL 50 - HE2 LYS 51 far 0 100 0 - 6.4-8.1 HG13 ILE 22 - HE3 LYS 51 far 0 95 0 - 9.4-14.1 Violated in 20 structures by 0.67 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 4.4-4.5 6689/3.6=91, 8193/3.0=69...(10) QG2 THR 55 + HA3 GLY 52 OK 100 100 100 100 5.3-5.4 2.1/1765=91, ~1759=73...(5) 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 2 assignments used, quality = 0.88: QG1 VAL 81 + HA3 GLY 52 OK 71 100 100 71 2.7-3.4 8202/3.6=31, 8194/3.0=30...(6) QG2 VAL 81 + HA3 GLY 52 OK 58 83 100 70 2.9-3.5 8202/3.6=25, 8194/3.0=21...(6) Violated in 0 structures by 0.00 A. Peak 8197 from cnoeabs.peaks (0.95, 3.87, 46.61 ppm; 4.51 A increased from 4.24 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 81 + HA2 GLY 52 OK 92 98 100 94 3.9-4.4 8903/8199=40...(10) QG1 VAL 81 + HA2 GLY 52 OK 81 95 100 85 4.3-4.9 8202/3.6=35, 8194/3.0=33...(8) QG1 VAL 69 - HA2 GLY 52 far 0 99 0 - 9.5-9.8 QG2 VAL 69 - HA2 GLY 52 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 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 99 4.8-4.8 6714/6711=49, ~8193=42...(12) 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 5.3-5.4 6689/3.6=89, 8193/3.0=66...(11) QG2 THR 55 + HA2 GLY 52 OK 100 100 100 100 4.0-4.2 2.1/1759=92, 4.0/6711=70...(6) 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 1.9-1.9 8903=93, 8905/1769=56...(24) QG1 VAL 81 + HA VAL 53 OK 94 95 100 99 3.6-4.0 2.1/8903=65, 8901/3.2=49...(22) QG1 VAL 69 - HA VAL 53 far 0 99 0 - 7.5-7.9 QG2 VAL 69 - HA VAL 53 far 0 68 0 - 8.8-9.3 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 2.1-2.7 8817=91, 8228/3.2=55...(21) HD3 LYS 80 - HA VAL 53 far 0 60 0 - 6.2-9.2 HD2 LYS 84 - HA VAL 53 far 0 99 0 - 7.1-15.3 HD3 LYS 84 - HA VAL 53 far 0 99 0 - 7.3-15.3 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 3 assignments used, quality = 0.89: HG3 GLU 56 + HA VAL 53 OK 89 89 100 100 3.6-4.0 9011/8903=92...(16) HB2 LYS 80 - HA VAL 53 far 0 97 0 - 7.4-7.8 HG LEU 41 - HA VAL 53 far 0 89 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8208 from cnoeabs.peaks (2.24, 3.57, 66.65 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLU 56 + HA VAL 53 OK 90 90 100 100 3.3-3.9 9009/8903=81...(18) HB VAL 78 - HA VAL 53 far 0 99 0 - 6.2-6.6 HB VAL 50 - HA VAL 53 far 0 92 0 - 7.7-7.8 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 100 100 100 100 5.0-5.2 1775/3.0=78, 6681/3.0=76...(14) HA VAL 78 + HA VAL 53 OK 96 96 100 100 3.8-4.1 8167/8206=60...(22) 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 4.8-4.8 8199=82, 6711/6714=45...(12) HA GLU 56 + HA VAL 53 OK 71 71 100 100 5.4-5.7 3.0/6727=91, 3.0/1774=86...(12) HA3 GLY 58 - HA VAL 53 far 0 90 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (1.67, 2.47, 31.35 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 77 + HB VAL 53 OK 100 100 100 100 4.3-4.7 8228/2.1=98, 8220/2.1=91...(12) HB3 LYS 37 - HG3 GLN 71 far 14 94 15 - 4.7-6.2 HB2 LYS 37 - HG3 GLN 71 far 0 94 0 - 6.2-7.5 QB ALA 77 - HG3 GLN 71 far 0 94 0 - 7.5-9.3 HD2 LYS 84 - HB VAL 53 far 0 100 0 - 9.0-16.2 HD3 LYS 84 - HB VAL 53 far 0 100 0 - 9.2-16.2 Violated in 2 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 3.8-4.4 8901/2.1=92, ~8905=63...(17) QG2 VAL 81 + HB VAL 53 OK 73 73 100 100 3.7-4.0 8905/2.1=70, ~8901=60...(13) QG1 VAL 50 + HB VAL 53 OK 59 60 100 99 3.3-3.6 8232/2.1=79, 3.2/1775=67...(14) HG13 ILE 38 + HG3 GLN 71 OK 42 57 75 99 4.3-6.2 2.1/8701=51, ~8709=37...(11) QG1 VAL 69 - HG3 GLN 71 far 0 90 0 - 6.7-8.0 QG1 VAL 69 - HB VAL 53 far 0 98 0 - 8.5-8.8 HG13 ILE 38 - HB VAL 53 far 0 65 0 - 9.1-9.5 QG2 VAL 69 - HG3 GLN 71 far 0 88 0 - 9.2-10.3 QG2 VAL 69 - HB VAL 53 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (1.28, 2.47, 31.35 ppm; 4.71 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 78 + HB VAL 53 OK 100 100 100 100 3.7-3.9 8230/2.1=99, 8218/2.1=97...(18) QG2 THR 30 - HG3 GLN 71 far 0 94 0 - 5.5-6.3 HG2 LYS 37 - HG3 GLN 71 far 0 93 0 - 5.7-7.7 QG2 VAL 78 - HG3 GLN 71 far 0 94 0 - 6.6-8.6 QG2 THR 70 - HG3 GLN 71 far 0 73 0 - 6.9-7.5 HD3 LYS 51 - HB VAL 53 far 0 83 0 - 7.3-9.7 HD2 LYS 51 - HB VAL 53 far 0 81 0 - 7.4-9.8 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 10 assignments used, quality = 1.00: QD2 LEU 20 + HB VAL 53 OK 90 90 100 100 3.2-3.6 8973/2.1=77, 7445/2.1=67...(15) QG2 ILE 38 + HB VAL 53 OK 87 89 100 98 4.6-5.0 7881/2.1=84...(8) QD1 LEU 20 + HB VAL 53 OK 62 63 100 98 4.4-5.1 ~8973=58, ~7445=51...(11) QG2 ILE 38 + HG3 GLN 71 OK 35 79 45 99 5.0-6.9 3.2/8701=50, ~8709=32...(13) HG2 LYS 51 - HB VAL 53 far 0 90 0 - 7.1-8.3 HG3 LYS 51 - HB VAL 53 far 0 92 0 - 7.4-8.6 QD1 LEU 17 - HB VAL 53 far 0 96 0 - 7.6-8.2 QD2 LEU 20 - HG3 GLN 71 far 0 81 0 - 7.6-9.5 QD1 LEU 17 - HG3 GLN 71 far 0 87 0 - 8.7-10.1 QD1 LEU 20 - HG3 GLN 71 far 0 54 0 - 9.1-11.0 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 1.9-2.3 8905=100, 2.1/8901=55...(20) QG1 VAL 81 + QG2 VAL 53 OK 80 81 100 99 2.1-2.5 2.1/8905=63, 8901=61...(26) QG1 VAL 69 - QG2 VAL 53 far 0 93 0 - 7.5-7.7 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 3.7-4.0 8973=98, 7445/2.1=71...(18) QG2 ILE 38 + QG2 VAL 53 OK 99 99 100 100 3.6-3.9 7881/2.1=91...(14) QD1 LEU 17 - QG2 VAL 53 far 0 81 0 - 7.2-7.7 HG2 LYS 51 - QG2 VAL 53 far 0 99 0 - 7.2-8.5 HG3 LYS 51 - QG2 VAL 53 far 0 99 0 - 7.7-8.6 QD1 ILE 22 - QG2 VAL 53 far 0 100 0 - 10.0-10.6 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 5 assignments used, quality = 0.65: QG1 VAL 78 + QG2 VAL 53 OK 65 65 100 99 2.5-3.1 2.1/8218=76, ~8230=41...(19) QD1 LEU 41 - QG2 VAL 53 far 0 90 0 - 5.0-5.4 QD2 LEU 41 - QG2 VAL 53 far 0 97 0 - 6.0-7.0 QD1 ILE 19 - QG2 VAL 53 far 0 99 0 - 6.7-7.1 QD1 ILE 33 - QG2 VAL 53 far 0 65 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 8218 from cnoeabs.peaks (1.27, 1.16, 24.25 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 78 + QG2 VAL 53 OK 99 100 100 100 1.9-2.0 8230/2.1=62, 2.1/8217=53...(27) HD2 LYS 51 - QG2 VAL 53 far 0 63 0 - 7.4-9.7 HD3 LYS 51 - QG2 VAL 53 far 0 65 0 - 7.4-9.5 HG2 LYS 37 - QG2 VAL 53 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 8219 from cnoeabs.peaks (1.45, 1.16, 24.25 ppm; 4.70 A increased from 4.43 A): 1 out of 8 assignments used, quality = 0.86: QB ALA 45 + QG2 VAL 53 OK 86 89 100 97 4.4-4.6 8017/8019=74...(10) QB ALA 39 - QG2 VAL 53 far 0 99 0 - 5.4-5.7 QB ALA 79 - QG2 VAL 53 far 0 76 0 - 5.7-5.8 HG3 LYS 84 - QG2 VAL 53 far 0 93 0 - 6.0-11.5 HG3 LYS 80 - QG2 VAL 53 far 0 100 0 - 6.3-7.6 HB3 ARG 16 - QG2 VAL 53 far 0 99 0 - 7.0-7.9 HG2 LYS 84 - QG2 VAL 53 far 0 93 0 - 7.2-11.7 HG LEU 35 - QG2 VAL 53 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8220 from cnoeabs.peaks (1.67, 1.16, 24.25 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 77 + QG2 VAL 53 OK 100 100 100 100 2.9-3.3 8228/2.1=83, 8808=81...(20) HD3 LYS 80 - QG2 VAL 53 far 0 60 0 - 6.0-8.1 HD2 LYS 84 - QG2 VAL 53 far 0 99 0 - 6.3-11.8 HD3 LYS 84 - QG2 VAL 53 far 0 99 0 - 6.3-11.8 HB3 LYS 37 - QG2 VAL 53 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8221 from cnoeabs.peaks (1.92, 1.16, 24.25 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: QE MET 42 + QG2 VAL 53 OK 99 99 100 100 1.7-1.8 8019=99, 8018/8218=42...(24) HB VAL 81 + QG2 VAL 53 OK 89 90 100 99 2.1-2.3 2.1/8905=67, 2.1/8901=59...(17) HB2 GLU 56 - QG2 VAL 53 far 0 100 0 - 4.1-4.4 QE MET 82 - QG2 VAL 53 far 0 99 0 - 4.8-5.5 HB3 LYS 80 - QG2 VAL 53 far 0 65 0 - 5.2-5.4 QE MET 59 - QG2 VAL 53 far 0 85 0 - 9.5-9.7 HB2 PRO 43 - QG2 VAL 53 far 0 99 0 - 9.5-9.9 HB3 PRO 11 - QG2 VAL 53 far 0 68 0 - 9.5-10.9 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 8 assignments used, quality = 0.99: HB2 LEU 41 + QG2 VAL 53 OK 91 97 100 94 4.9-5.3 7969/8218=84...(5) HB3 MET 82 + QG2 VAL 53 OK 65 81 100 81 4.8-6.0 4.0/8908=56...(4) HB2 MET 82 + QG2 VAL 53 OK 51 96 65 83 5.0-6.3 4.0/8908=56...(5) HB ILE 38 + QG2 VAL 53 OK 35 100 35 100 5.8-6.3 ~7881=83, 7425/8973=72...(8) QE MET 27 - QG2 VAL 53 far 0 99 0 - 7.3-7.5 HB3 GLU 75 - QG2 VAL 53 far 0 97 0 - 7.4-8.5 HB3 PRO 43 - QG2 VAL 53 far 0 68 0 - 9.4-10.0 HG3 GLU 13 - QG2 VAL 53 far 0 57 0 - 9.6-11.3 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 1.8-1.9 8834=51, 3.2/8218=50...(26) HA VAL 50 + QG2 VAL 53 OK 96 99 100 98 2.9-3.3 8834=47, 1775/2.1=46...(18) HD3 PRO 43 - QG2 VAL 53 far 0 99 0 - 6.7-7.5 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 3.2-3.6 3.2/8230=67, 3.2/8231=54...(18) HA VAL 50 + QG1 VAL 53 OK 99 100 100 99 3.4-3.6 1775/2.1=67, 3.2/8232=56...(14) HD3 PRO 43 - QG1 VAL 53 far 0 100 0 - 8.1-8.6 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 5.3-5.5 2.4/8254=100...(11) HE3 LYS 21 - QG1 VAL 53 far 0 97 0 - 8.8-10.9 Violated in 2 structures by 0.00 A. Peak 8227 from cnoeabs.peaks (1.91, 1.09, 21.31 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: QE MET 42 + QG1 VAL 53 OK 100 100 100 100 2.3-2.6 8019/2.1=83...(19) HB2 GLU 56 + QG1 VAL 53 OK 94 99 100 96 3.9-4.2 1841/3.2=36...(17) HB VAL 81 - QG1 VAL 53 far 0 83 0 - 4.5-4.7 QE MET 82 - QG1 VAL 53 far 0 97 0 - 6.8-7.3 HB VAL 69 - QG1 VAL 53 far 0 60 0 - 7.7-8.4 QE MET 59 - QG1 VAL 53 far 0 76 0 - 9.2-9.4 HB ILE 33 - QG1 VAL 53 far 0 97 0 - 9.3-9.7 HB3 PRO 11 - QG1 VAL 53 far 0 78 0 - 9.7-11.1 HB3 ARG 36 - QG1 VAL 53 far 0 96 0 - 9.8-10.2 HB2 MET 59 - QG1 VAL 53 far 0 97 0 - 9.8-10.1 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 2.4-2.6 8807=78, 8220/2.1=49...(18) HD3 LYS 80 - QG1 VAL 53 far 0 60 0 - 7.6-9.6 HB3 LYS 37 - QG1 VAL 53 far 0 100 0 - 8.2-8.7 HD3 LYS 84 - QG1 VAL 53 far 0 99 0 - 8.5-13.9 HD2 LYS 84 - QG1 VAL 53 far 0 99 0 - 8.5-14.4 HB2 LYS 37 - QG1 VAL 53 far 0 100 0 - 9.4-9.8 HD2 LYS 26 - QG1 VAL 53 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (1.43, 1.09, 21.31 ppm; 4.97 A increased from 4.41 A): 1 out of 7 assignments used, quality = 0.79: QB ALA 39 + QG1 VAL 53 OK 79 98 100 81 4.7-4.9 7883/7881=57...(7) HB3 ARG 16 - QG1 VAL 53 far 0 76 0 - 7.1-7.8 HG LEU 35 - QG1 VAL 53 far 0 96 0 - 7.4-7.8 HG3 LYS 80 - QG1 VAL 53 far 0 83 0 - 7.6-8.9 HG3 LYS 84 - QG1 VAL 53 far 0 100 0 - 8.4-13.8 HG2 LYS 84 - QG1 VAL 53 far 0 100 0 - 9.5-13.9 HG3 LYS 26 - QG1 VAL 53 far 0 71 0 - 9.8-12.7 Violated in 0 structures by 0.00 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 1.8-2.0 8857=89, 8218/2.1=63...(23) HD3 LYS 51 - QG1 VAL 53 far 0 76 0 - 7.5-9.5 HD2 LYS 51 - QG1 VAL 53 far 0 73 0 - 7.6-9.7 HG2 LYS 21 - QG1 VAL 53 far 0 60 0 - 8.6-9.8 HG2 LYS 37 - QG1 VAL 53 far 0 100 0 - 8.7-9.9 QG2 THR 30 - QG1 VAL 53 far 0 100 0 - 8.7-9.2 QG2 THR 70 - QG1 VAL 53 far 0 89 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8231 from cnoeabs.peaks (0.91, 1.09, 21.31 ppm; 3.92 A increased from 3.48 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 78 + QG1 VAL 53 OK 100 100 100 100 3.7-4.0 2.1/8230=88, 2.1/8238=55...(17) QD1 LEU 41 - QG1 VAL 53 far 0 97 0 - 4.7-5.2 QD1 ILE 33 - QG1 VAL 53 far 0 100 0 - 6.0-6.5 QD1 ILE 19 - QG1 VAL 53 far 0 85 0 - 6.6-6.8 QD1 LEU 62 - QG1 VAL 53 far 0 83 0 - 9.3-9.8 Violated in 1 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (0.97, 1.09, 21.31 ppm; 3.77 A increased from 3.55 A): 1 out of 7 assignments used, quality = 0.82: QG1 VAL 50 + QG1 VAL 53 OK 82 87 100 94 3.5-3.7 7444/7445=40, ~1775=28...(13) QG1 VAL 81 - QG1 VAL 53 far 0 95 0 - 4.5-4.8 QG1 VAL 69 - QG1 VAL 53 far 0 83 0 - 5.7-6.0 HG13 ILE 38 - QG1 VAL 53 far 0 90 0 - 5.8-6.1 QG2 ILE 19 - QG1 VAL 53 far 0 76 0 - 6.0-6.3 QD1 LEU 29 - QG1 VAL 53 far 0 76 0 - 6.9-7.6 QG2 VAL 69 - QG1 VAL 53 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 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: QD2 LEU 20 + QG1 VAL 53 OK 99 100 100 99 1.9-2.1 7445=64, 8973/2.1=43...(20) QG2 ILE 38 + QG1 VAL 53 OK 99 100 100 99 2.3-2.6 7881=77, 7882/8230=49...(18) QD1 LEU 17 - QG1 VAL 53 far 0 71 0 - 5.7-6.2 HG3 LYS 51 - QG1 VAL 53 far 0 100 0 - 7.5-8.8 HG2 LYS 51 - QG1 VAL 53 far 0 100 0 - 7.5-8.5 QD1 ILE 22 - QG1 VAL 53 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 8234 from cnoeabs.peaks (2.24, 1.16, 24.25 ppm; 4.78 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 56 + QG2 VAL 53 OK 98 98 100 100 4.7-5.1 9009/8905=85...(16) HB VAL 78 + QG2 VAL 53 OK 92 92 100 100 3.9-4.1 2.1/8218=99, 2.1/8217=97...(17) HG3 GLU 49 - QG2 VAL 53 far 10 68 15 - 3.7-6.0 HB VAL 50 - QG2 VAL 53 far 0 78 0 - 5.4-5.8 HB2 ARG 16 - QG2 VAL 53 far 0 83 0 - 8.3-9.1 HG2 GLN 71 - QG2 VAL 53 far 0 97 0 - 9.3-11.2 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 3.8-3.9 8339=74, 8337/8228=69...(13) QG2 ILE 22 - QG1 VAL 53 far 0 57 0 - 8.9-9.4 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 5.0-5.3 2.9/6742=93...(6) Violated in 0 structures by 0.00 A. Peak 8238 from cnoeabs.peaks (2.24, 1.09, 21.31 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.96: HB VAL 78 + QG1 VAL 53 OK 96 96 100 100 4.2-4.6 2.1/8230=98, 2.1/8231=87...(16) HG2 GLU 56 - QG1 VAL 53 far 0 96 0 - 5.2-5.8 HG3 GLU 49 - QG1 VAL 53 far 0 60 0 - 5.5-8.2 HB VAL 50 - QG1 VAL 53 far 0 85 0 - 5.7-5.9 HG2 GLN 71 - QG1 VAL 53 far 0 99 0 - 7.7-9.6 HB2 ARG 16 - QG1 VAL 53 far 0 89 0 - 8.4-9.1 Violated in 2 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 2.9-3.1 8264=100, 3.0/6703=74...(13) HA GLU 49 - QG1 VAL 53 far 0 100 0 - 6.2-6.5 HA LEU 17 - QG1 VAL 53 far 0 99 0 - 6.4-6.6 HA ARG 16 - QG1 VAL 53 far 0 73 0 - 8.1-8.7 HA LYS 37 - QG1 VAL 53 far 0 87 0 - 8.5-8.9 HA GLU 72 - QG1 VAL 53 far 0 93 0 - 8.7-9.0 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 4 assignments used, quality = 0.99: HA PHE 74 + QG1 VAL 53 OK 99 99 100 100 3.8-4.0 7647=95, 2462/8228=73...(14) HA ALA 79 - QG1 VAL 53 far 0 95 0 - 7.1-7.4 HA ALA 48 - QG1 VAL 53 far 0 83 0 - 8.7-8.9 HA ILE 33 - QG1 VAL 53 far 0 95 0 - 9.4-9.9 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 4.2-4.8 4.6/6727=78, 6714=76...(8) H TYR 60 - HA VAL 53 far 0 90 0 - 9.1-9.3 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 4.7-5.1 7151/8903=81...(8) H ALA 57 + HA VAL 53 OK 85 85 100 100 4.4-4.5 6742=85, 8327/8206=64...(14) Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (7.16, 2.47, 31.35 ppm; 6.05 A): 3 out of 7 assignments used, quality = 0.99: QD PHE 74 + HB VAL 53 OK 96 96 100 100 5.1-5.4 8254/2.1=100...(12) QD PHE 74 + HG3 GLN 71 OK 64 87 75 99 5.5-7.1 8662/3.9=85...(5) HD2 HIS 23 + HB VAL 53 OK 51 100 80 63 6.0-6.8 8145/8161=32...(5) HZ PHE 74 - HB VAL 53 far 10 97 10 - 6.4-7.6 QD TYR 60 - HG3 GLN 71 far 0 88 0 - 9.2-11.4 HZ PHE 74 - HG3 GLN 71 far 0 88 0 - 9.5-11.3 QD TYR 60 - HB VAL 53 far 0 97 0 - 10.0-10.2 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 - 7.5-8.0 H ALA 77 - HG3 GLN 71 far 0 69 0 - 7.5-9.7 Violated in 20 structures by 1.91 A. Peak 8245 from cnoeabs.peaks (7.97, 1.16, 24.25 ppm; 5.44 A increased from 4.83 A): 2 out of 4 assignments used, quality = 0.86: H ALA 77 + QG2 VAL 53 OK 68 68 100 100 5.2-5.6 2.9/8220=94, ~8228=74...(14) H THR 55 + QG2 VAL 53 OK 57 60 100 95 5.4-5.8 8241/1769=58...(8) H GLY 44 - QG2 VAL 53 far 0 76 0 - 8.5-9.2 H TYR 60 - QG2 VAL 53 far 0 98 0 - 9.5-9.7 Violated in 0 structures by 0.00 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 4.8-5.7 2.2/8247=94, ~8254=93...(8) H ALA 79 + QG2 VAL 53 OK 71 71 100 100 4.7-4.8 4.3/8218=96, 4.3/8217=92...(10) Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (7.16, 1.16, 24.25 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 74 + QG2 VAL 53 OK 99 99 100 100 4.5-5.1 8254/2.1=99, ~8253=69...(12) HZ PHE 74 - QG2 VAL 53 far 0 99 0 - 6.8-7.7 HD2 HIS 23 - QG2 VAL 53 far 0 100 0 - 7.0-7.7 QD TYR 60 - QG2 VAL 53 far 0 92 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8248 from cnoeabs.peaks (8.37, 1.16, 24.25 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: H VAL 81 + QG2 VAL 53 OK 99 99 100 100 3.5-3.8 8896=91, 7151/8905=84...(12) H ALA 57 - QG2 VAL 53 far 0 96 0 - 5.5-5.7 H GLU 40 - QG2 VAL 53 far 0 87 0 - 7.2-7.7 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 3.3-3.7 7097/8218=87...(15) H GLU 75 - QG2 VAL 53 far 0 60 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 8250 from cnoeabs.peaks (8.37, 1.09, 21.31 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: H ALA 57 + QG1 VAL 53 OK 99 99 100 100 4.2-4.4 8327/8228=82...(11) H VAL 81 - QG1 VAL 53 far 0 96 0 - 5.5-5.8 H GLU 40 - QG1 VAL 53 far 0 78 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (8.61, 1.09, 21.31 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: H VAL 78 + QG1 VAL 53 OK 99 99 100 100 3.2-3.6 7097/8230=81...(15) H GLU 75 - QG1 VAL 53 far 0 93 0 - 5.6-6.1 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 4.4-4.9 7083/8228=94...(16) H TYR 60 - QG1 VAL 53 far 0 97 0 - 8.6-8.8 H GLY 44 - QG1 VAL 53 far 0 100 0 - 9.8-10.4 Violated in 1 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 = 0.94: QE PHE 74 + QG1 VAL 53 OK 94 95 100 99 2.1-3.1 2.2/8254=85...(12) HE ARG 16 - QG1 VAL 53 far 0 71 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (7.16, 1.09, 21.31 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.93: QD PHE 74 + QG1 VAL 53 OK 93 96 100 97 2.3-2.7 2.2/8253=48...(18) HZ PHE 74 - QG1 VAL 53 far 0 97 0 - 4.2-5.2 HD2 HIS 23 - QG1 VAL 53 far 0 100 0 - 6.0-6.7 QD TYR 60 - QG1 VAL 53 far 0 97 0 - 7.0-7.2 H ARG 25 - QG1 VAL 53 far 0 100 0 - 9.1-9.9 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 2 assignments used, quality = 0.95: QE PHE 74 + HA CYS 54 OK 95 100 100 95 2.0-2.4 7564/7556=47...(11) HE ARG 16 - HA CYS 54 far 0 97 0 - 9.7-12.8 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: HZ PHE 74 + HA CYS 54 OK 92 97 100 95 2.5-3.3 2.2/8255=76...(9) QD PHE 74 + HA CYS 54 OK 91 96 100 95 3.5-4.0 2.2/8255=76...(10) HD2 HIS 23 - HA CYS 54 far 0 100 0 - 6.4-7.2 QD TYR 60 - HA CYS 54 far 0 97 0 - 7.5-7.8 H ARG 25 - HA CYS 54 far 0 100 0 - 8.1-9.0 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 = 0.95: HZ PHE 74 + HB2 CYS 54 OK 84 87 100 97 2.9-4.8 7565/7561=67, ~8255=63...(6) HD2 HIS 23 + HB2 CYS 54 OK 52 98 100 53 4.5-5.7 8179/1801=51, 7415/8271=1 QD PHE 74 + HB2 CYS 54 OK 31 85 40 90 4.8-6.6 ~8255=63, 8256/3.0=43...(5) H ARG 25 - HB2 CYS 54 far 0 97 0 - 6.4-7.5 QD TYR 60 - HB2 CYS 54 far 0 100 0 - 9.2-9.9 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 2 assignments used, quality = 0.98: HG CYS 54 + HA CYS 54 OK 96 100 100 96 2.8-4.6 4.7=90, ~6706=33...(5) HB VAL 53 + HA CYS 54 OK 64 65 100 98 4.6-4.8 2.1/8264=79, 1781/3.0=45...(10) 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 3.4-3.8 7556=100, 7582/1800=65...(11) HB ILE 38 - HA CYS 54 far 0 90 0 - 7.0-7.5 HB3 GLU 75 - HA CYS 54 far 0 78 0 - 10.0-11.1 HB2 LEU 41 - HA CYS 54 far 0 81 0 - 10.0-10.4 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 2.9-3.1 8239=80, 6703/3.0=65...(13) QG2 VAL 50 - HA CYS 54 far 0 76 0 - 6.8-7.4 HG12 ILE 33 - HA CYS 54 far 0 78 0 - 8.7-9.3 HB2 LEU 35 - HA CYS 54 far 0 60 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (0.96, 3.96, 63.83 ppm; 5.39 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 69 + HA CYS 54 OK 100 100 100 100 5.1-5.4 8614/1800=93...(6) QG2 VAL 69 + HA CYS 54 OK 63 92 70 98 5.8-6.2 7581/7556=80...(7) QG2 VAL 81 - HA CYS 54 poor 15 83 25 74 5.9-6.1 8310/6729=50, ~8267=23...(5) QG1 VAL 81 - HA CYS 54 far 0 100 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (0.75, 3.96, 63.83 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.96: QD2 LEU 20 + HA CYS 54 OK 86 87 100 99 3.2-3.7 7414/8255=65...(13) QG2 ILE 38 + HA CYS 54 OK 69 85 100 81 4.9-5.4 7881/8264=61...(5) QD1 LEU 20 - HA CYS 54 far 0 68 0 - 5.7-6.2 QD1 LEU 17 - HA CYS 54 far 0 97 0 - 7.4-8.0 HG2 LYS 51 - HA CYS 54 far 0 87 0 - 7.4-9.1 HG3 LYS 51 - HA CYS 54 far 0 89 0 - 7.5-9.4 QD1 ILE 22 - HA CYS 54 far 0 96 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 8269 from cnoeabs.peaks (2.44, 2.91, 26.64 ppm; 4.31 A): 1 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 poor 13 65 20 - 4.7-6.1 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 3.1-4.1 7561=99, 7556/3.0=77...(5) HB ILE 38 - HB2 CYS 54 far 0 87 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (0.75, 2.91, 26.64 ppm; 5.18 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 20 + HB2 CYS 54 OK 91 97 100 94 2.8-5.1 8268/3.9=60, 8266/3.0=38...(10) HG3 LYS 51 + HB2 CYS 54 OK 26 97 35 77 4.7-7.6 4.0/1801=58, 8274/1.8=22...(6) HG2 LYS 51 - HB2 CYS 54 far 10 97 10 - 4.7-7.6 QG2 ILE 38 - HB2 CYS 54 far 0 96 0 - 5.8-7.6 QD1 LEU 17 - HB2 CYS 54 far 0 89 0 - 6.5-8.8 QD1 ILE 22 - HB2 CYS 54 far 0 100 0 - 8.1-9.0 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 60 65 100 92 4.3-4.8 4.5/6706=54, ~8264=39...(7) Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (2.10, 3.35, 26.64 ppm; 5.44 A): 1 out of 3 assignments used, quality = 1.00: QE MET 27 + HB3 CYS 54 OK 100 100 100 100 4.3-4.8 7561/1.8=99, 7556/3.0=93...(4) HB2 MET 27 - HB3 CYS 54 far 0 63 0 - 7.1-7.5 HB ILE 38 - HB3 CYS 54 far 0 99 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 8274 from cnoeabs.peaks (0.76, 3.35, 26.64 ppm; 5.48 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 20 + HB3 CYS 54 OK 98 99 100 99 2.9-4.7 8268/6706=72...(9) HG3 LYS 51 + HB3 CYS 54 OK 61 99 70 87 4.6-7.4 4.0/1663=78, 8271/1.8=20...(5) HG2 LYS 51 + HB3 CYS 54 OK 47 99 55 87 4.9-6.7 4.0/1663=78, ~8271=16...(5) QG2 ILE 38 - HB3 CYS 54 far 15 99 15 - 5.6-7.2 QD1 LEU 17 - HB3 CYS 54 far 0 81 0 - 6.7-8.5 QD1 ILE 22 - HB3 CYS 54 far 0 100 0 - 8.1-8.6 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 4.0-4.1 8374=96, 6781/8378=76...(7) H MET 27 - QG2 THR 55 far 0 100 0 - 8.1-8.7 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 = 0.64: H GLY 58 + QG2 THR 55 OK 64 68 100 94 4.1-4.3 4.5/8374=58...(6) Violated in 0 structures by 0.00 A. Peak 8284 from cnoeabs.peaks (8.19, 1.15, 21.66 ppm; 4.88 A): 0 out of 3 assignments used, quality = 0.00: H GLY 52 - QG2 THR 55 far 0 100 0 - 6.2-6.6 H VAL 53 - QG2 THR 55 far 0 76 0 - 6.3-6.6 H SER 24 - QG2 THR 55 far 0 71 0 - 8.9-9.7 Violated in 20 structures by 0.78 A. Peak 8288 from cnoeabs.peaks (2.25, 4.20, 68.53 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 56 + HB THR 55 OK 100 100 100 100 3.9-4.1 6737/6732=88...(9) HB VAL 50 - HB THR 55 far 0 68 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 8289 from cnoeabs.peaks (1.92, 4.20, 68.53 ppm; 5.84 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 56 + HB THR 55 OK 100 100 100 100 4.7-4.9 6735/6732=98...(8) QE MET 59 + HB THR 55 OK 76 85 90 100 6.2-6.6 8293/2.1=92, ~8290=67...(5) HB2 MET 59 - HB THR 55 far 0 92 0 - 7.5-7.9 QE MET 42 - HB THR 55 far 0 99 0 - 7.7-8.2 HB VAL 81 - HB THR 55 far 0 90 0 - 8.2-8.8 HB3 LYS 80 - HB THR 55 far 0 65 0 - 8.9-9.5 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 = 0.71: HG2 MET 59 + QG2 THR 55 OK 71 76 100 94 3.0-3.2 1.8/8380=58, 3.4/8293=53...(6) HG3 MET 27 - QG2 THR 55 far 0 90 0 - 5.9-9.0 HG2 MET 27 - QG2 THR 55 far 0 87 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 8291 from cnoeabs.peaks (2.24, 1.15, 21.66 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.93: HG2 GLU 56 + QG2 THR 55 OK 93 96 100 98 4.2-4.6 6737/6733=73...(7) HB VAL 50 - QG2 THR 55 far 0 85 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8292 from cnoeabs.peaks (2.09, 1.15, 21.66 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 0.89: QE MET 27 + QG2 THR 55 OK 89 100 100 89 4.9-5.0 8297/1827=62...(4) Violated in 0 structures by 0.00 A. Peak 8293 from cnoeabs.peaks (1.93, 1.15, 21.66 ppm; 4.12 A increased from 3.87 A): 1 out of 7 assignments used, quality = 0.98: QE MET 59 + QG2 THR 55 OK 98 99 100 100 3.9-4.0 8378=97, 3.4/8290=57...(5) HB2 GLU 56 - QG2 THR 55 far 0 99 0 - 5.0-5.4 HB2 MET 59 - QG2 THR 55 far 0 68 0 - 5.3-5.5 QE MET 42 - QG2 THR 55 far 0 85 0 - 8.1-8.5 HB3 LYS 80 - QG2 THR 55 far 0 90 0 - 8.3-8.9 HB VAL 81 - QG2 THR 55 far 0 100 0 - 8.6-9.1 HB VAL 69 - QG2 THR 55 far 0 93 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 8295 from cnoeabs.peaks (1.68, 1.15, 21.66 ppm; 4.61 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 77 - QG2 THR 55 far 0 95 0 - 5.7-6.0 HD2 LYS 26 - QG2 THR 55 far 0 95 0 - 6.0-10.2 HD3 LYS 26 - QG2 THR 55 far 0 93 0 - 7.1-11.3 HB2 LYS 26 - QG2 THR 55 far 0 99 0 - 7.2-9.3 HD3 LYS 80 - QG2 THR 55 far 0 87 0 - 7.3-10.5 HD2 LYS 84 - QG2 THR 55 far 0 89 0 - 8.2-18.2 HD3 LYS 84 - QG2 THR 55 far 0 87 0 - 8.4-18.5 HG3 ARG 63 - QG2 THR 55 far 0 92 0 - 9.2-10.1 Violated in 20 structures by 0.79 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 98 3.5-3.7 8292/1827=71...(5) 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 2 assignments used, quality = 0.92: H GLY 58 + HA GLU 56 OK 92 92 100 100 3.8-3.9 6760=92, 6773/6770=90...(8) HE ARG 36 - HA GLU 40 far 0 49 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (7.18, 3.88, 58.32 ppm; 5.56 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 60 + HA GLU 56 OK 90 92 100 98 5.0-5.1 6800/6785=72...(8) H ALA 61 - HA GLU 56 far 0 78 0 - 6.9-6.9 H LYS 37 - HA GLU 40 far 0 69 0 - 7.2-7.5 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 = 0.89: QE TYR 60 + HB3 GLU 56 OK 89 89 100 100 2.3-2.4 8822/8318=84...(8) Violated in 0 structures by 0.00 A. Peak 8302 from cnoeabs.peaks (6.61, 2.25, 34.79 ppm; 5.44 A increased from 5.12 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 60 + HG2 GLU 56 OK 100 100 100 100 5.1-5.2 8402=96, 8304/1.8=83...(7) Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (6.60, 2.04, 34.79 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 60 + HG3 GLU 56 OK 99 99 100 99 4.4-4.6 8402/1.8=69...(8) Violated in 0 structures by 0.00 A. Peak 8305 from cnoeabs.peaks (4.20, 3.88, 58.32 ppm; 4.34 A increased from 4.08 A): 2 out of 4 assignments used, quality = 0.98: HB THR 55 + HA GLU 56 OK 98 99 100 99 4.1-4.3 6732/3.0=79, 1819=49...(9) HA LEU 41 + HA GLU 40 OK 31 33 100 93 4.7-4.8 3.6/7999=51, ~6537=36...(7) HA ALA 77 - HA GLU 56 far 0 100 0 - 5.1-5.4 HA SER 86 - HA GLU 40 far 0 67 0 - 9.1-23.6 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 2 assignments used, quality = 1.00: HA ALA 77 + HB2 GLU 56 OK 100 100 100 100 3.2-3.6 8829/1.8=77, ~8318=72...(18) HB THR 55 + HB2 GLU 56 OK 99 100 100 99 4.7-4.9 6732/6735=83...(8) Violated in 0 structures by 0.00 A. Peak 8307 from cnoeabs.peaks (4.19, 1.84, 28.49 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 77 + HB3 GLU 56 OK 96 96 100 100 2.5-2.8 2.1/8318=99, 8829=85...(18) HB THR 55 - HB3 GLU 56 far 0 100 0 - 5.9-6.0 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 5 assignments used, quality = 1.00: HA ALA 77 + HG2 GLU 56 OK 98 98 100 100 4.5-4.7 2.1/8317=81, 8804=67...(16) HB THR 55 + HG2 GLU 56 OK 98 100 100 98 3.9-4.1 6732/6737=64, 8288=50...(9) HA PRO 43 - HB3 MET 42 far 0 44 0 - 5.0-6.2 HA ALA 77 - HB3 MET 42 far 0 73 0 - 8.6-11.9 HA SER 86 - HB3 MET 42 far 0 66 0 - 8.8-20.1 Violated in 0 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (4.20, 2.04, 34.79 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 77 + HG3 GLU 56 OK 98 98 100 100 3.0-3.3 2.1/8813=80, 8804/1.8=78...(19) HB THR 55 - HG3 GLU 56 far 0 100 0 - 5.6-5.8 HA SER 86 - HG3 GLU 56 far 0 92 0 - 8.9-18.5 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 7 assignments used, quality = 0.99: QB ALA 77 + HA GLU 56 OK 99 99 100 100 3.9-4.1 8811/3.0=68, 8327/3.6=56...(16) HB2 LYS 37 - HA GLU 40 far 0 68 0 - 7.4-7.9 HB3 LYS 37 - HA GLU 40 far 0 69 0 - 7.8-8.2 HD3 LYS 84 - HA GLU 56 far 0 100 0 - 8.0-19.3 HD2 LYS 84 - HA GLU 56 far 0 100 0 - 8.2-19.2 HD3 LYS 84 - HA GLU 40 far 0 70 0 - 9.5-21.5 HB2 LYS 51 - HA GLU 56 far 0 68 0 - 9.6-10.2 Violated in 1 structures by 0.00 A. Peak 8313 from cnoeabs.peaks (3.59, 3.88, 58.32 ppm; 5.93 A): 2 out of 2 assignments used, quality = 0.92: HA VAL 53 + HA GLU 56 OK 85 85 100 100 5.4-5.7 6727/3.0=81, 1774/3.0=78...(12) HA GLU 13 + HA GLU 40 OK 46 49 100 93 4.6-5.8 7928/4.5=68, 3.0/7266=33...(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 3.3-3.9 8903/9009=91, 8208=90...(18) HA GLU 13 - HB3 MET 42 far 0 76 0 - 6.5-9.3 HA VAL 53 - HB3 MET 42 far 0 77 0 - 6.8-9.4 Violated in 0 structures by 0.00 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 3.6-4.0 8208/1.8=94...(16) 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 4 assignments used, quality = 0.99: QB ALA 77 + HG3 GLU 56 OK 98 98 100 100 3.0-3.3 8813=90, 8317/1.8=88...(20) HD3 LYS 80 + HG3 GLU 56 OK 29 78 45 81 2.8-6.2 1.8/8326=44, 3.5/1866=25...(8) HD3 LYS 84 - HG3 GLU 56 far 0 93 0 - 5.1-15.8 HD2 LYS 84 - HG3 GLU 56 far 0 95 0 - 5.3-15.5 Violated in 0 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (1.68, 2.25, 34.79 ppm; 3.76 A increased from 3.54 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 77 + HG2 GLU 56 OK 98 98 100 100 3.6-3.8 8318/3.0=61, 8813/1.8=58...(21) HD3 LYS 80 - HG2 GLU 56 far 4 78 5 - 4.0-7.8 HD2 LYS 84 - HG2 GLU 56 far 0 95 0 - 5.6-16.6 HD3 LYS 84 - HG2 GLU 56 far 0 93 0 - 5.7-16.9 HD3 LYS 84 - HB3 MET 42 far 0 67 0 - 6.4-17.9 QB ALA 77 - HB3 MET 42 far 0 73 0 - 6.7-9.3 HD2 LYS 84 - HB3 MET 42 far 0 69 0 - 6.8-17.5 Violated in 0 structures by 0.00 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 1.9-2.2 8811=64, 8317/3.0=51...(21) HD3 LYS 80 - HB3 GLU 56 far 0 71 0 - 4.4-7.4 HB2 LYS 37 - HB2 ARG 36 far 0 88 0 - 5.7-6.0 HB3 LYS 37 - HB2 ARG 36 far 0 85 0 - 5.8-6.5 HD3 LYS 84 - HB3 GLU 56 far 0 97 0 - 7.4-17.3 HD2 LYS 84 - HB3 GLU 56 far 0 97 0 - 7.5-17.2 HG3 ARG 63 - HB3 GLU 56 far 0 78 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8319 from cnoeabs.peaks (1.67, 1.92, 28.49 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 77 + HB2 GLU 56 OK 99 99 100 100 1.9-1.9 8318/1.8=78, 8812=63...(22) HB2 LYS 37 + HB3 ARG 36 OK 55 89 90 68 4.0-4.4 4.0/6464=45, 4.1/7877=28...(4) HB3 LYS 37 - HB3 ARG 36 far 0 87 0 - 4.4-5.1 HD3 LYS 80 - HB2 GLU 56 far 0 71 0 - 5.3-8.3 HD2 LYS 84 - HB2 GLU 56 far 0 97 0 - 7.4-17.0 HD3 LYS 84 - HB2 GLU 56 far 0 97 0 - 7.5-16.9 Violated in 0 structures by 0.00 A. Peak 8320 from cnoeabs.peaks (0.94, 2.04, 34.79 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 81 + HG3 GLU 56 OK 100 100 100 100 2.3-2.4 9011=93, 9009/1.8=83...(14) QG1 VAL 81 - HG3 GLU 56 far 0 73 0 - 4.8-4.9 QG1 VAL 69 - HG3 GLU 56 far 0 89 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8321 from cnoeabs.peaks (0.94, 2.25, 34.79 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 81 + HG2 GLU 56 OK 100 100 100 100 2.6-2.9 9009=100, 9011/1.8=84...(15) QG1 VAL 81 - HG2 GLU 56 far 0 73 0 - 4.5-4.9 QG1 VAL 81 - HB3 MET 42 far 0 50 0 - 4.7-7.2 QG2 VAL 81 - HB3 MET 42 far 0 77 0 - 5.7-8.4 QG1 VAL 69 - HG2 GLU 56 far 0 89 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 8322 from cnoeabs.peaks (0.94, 1.84, 28.49 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 81 + HB3 GLU 56 OK 100 100 100 100 3.8-4.1 9011/3.0=84, 9009/3.0=83...(11) QG1 VAL 69 - HB3 GLU 56 far 0 93 0 - 6.2-6.7 QG1 VAL 81 - HB3 GLU 56 far 0 81 0 - 6.3-6.6 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 3.0-3.5 9011/3.0=83, 9009/3.0=82...(14) QG1 VAL 81 - HB2 GLU 56 far 0 63 0 - 5.2-5.8 QG1 VAL 69 - HB2 GLU 56 far 0 81 0 - 6.3-6.8 QG1 VAL 78 - HB2 GLU 56 far 0 68 0 - 7.0-7.3 QD1 ILE 33 - HB3 ARG 36 far 0 57 0 - 8.7-9.2 QD1 ILE 33 - HB2 GLU 56 far 0 68 0 - 8.7-9.1 QG1 VAL 78 - HB3 ARG 36 far 0 57 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8326 from cnoeabs.peaks (1.54, 2.04, 34.79 ppm; 5.59 A increased from 5.26 A): 1 out of 1 assignment used, quality = 0.72: HD2 LYS 80 + HG3 GLU 56 OK 72 96 100 75 2.3-5.4 3.5/1866=35, 3.0/2671=25...(6) Violated in 0 structures by 0.00 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 3.2-3.7 8721=97, 8733/2.1=76...(14) HB2 CYS 54 - HA ALA 57 far 0 99 0 - 7.6-8.1 HE2 LYS 80 - HA ALA 57 far 0 100 0 - 7.7-11.7 HE3 LYS 80 - HA ALA 57 far 0 95 0 - 8.0-12.1 Violated in 0 structures by 0.00 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 2.9-3.1 8818=91, 8337/2.1=72...(16) HD3 LYS 80 - HA ALA 57 far 0 63 0 - 7.5-11.0 HG3 ARG 63 - HA ALA 57 far 0 71 0 - 8.2-9.0 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 3.0-3.5 8614/2.1=98...(13) QG2 VAL 69 + HA ALA 57 OK 86 87 100 99 4.6-5.1 ~8614=69, 8616/2.1=61...(11) QG2 VAL 81 - HA ALA 57 far 0 89 0 - 6.6-7.0 QG1 VAL 81 - HA ALA 57 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 8334 from cnoeabs.peaks (3.13, 0.43, 16.07 ppm; 4.51 A increased from 4.01 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 74 + QB ALA 57 OK 99 99 100 100 4.0-4.3 3.0/8749=87, 3.8/8748=55...(13) HB2 ASP 73 + QB ALA 57 OK 99 99 100 100 3.1-4.5 1.8/8733=91...(12) HB3 TYR 60 - QB ALA 57 far 0 65 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 8335 from cnoeabs.peaks (2.89, 0.43, 16.07 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: HB3 ASP 73 + QB ALA 57 OK 100 100 100 100 2.5-3.2 8733=100, 8721/2.1=66...(16) HB2 CYS 54 - QB ALA 57 far 0 89 0 - 4.6-5.3 HE2 LYS 80 - QB ALA 57 far 0 96 0 - 8.0-11.1 HE3 LYS 80 - QB ALA 57 far 0 73 0 - 8.0-11.6 HB2 HIS 68 - QB ALA 57 far 0 100 0 - 8.2-8.4 HE3 LYS 37 - QB ALA 57 far 0 97 0 - 8.4-11.6 HG3 MET 42 - QB ALA 57 far 0 60 0 - 8.8-9.7 HB3 HIS 68 - QB ALA 57 far 0 100 0 - 8.8-9.3 HE2 LYS 21 - QB ALA 57 far 0 85 0 - 9.7-12.5 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 2 assignments used, quality = 0.92: QE MET 27 + QB ALA 57 OK 92 92 100 100 2.6-2.9 7582=92, 8615/8614=51...(11) HB ILE 38 - QB ALA 57 far 0 68 0 - 6.6-6.9 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 2.8-3.1 8805=97, 8331/2.1=60...(17) HD2 LYS 26 - QB ALA 57 far 0 100 0 - 8.2-12.2 HG3 ARG 63 - QB ALA 57 far 0 60 0 - 8.5-9.2 HB2 LYS 26 - QB ALA 57 far 0 78 0 - 8.7-10.5 HD3 LYS 26 - QB ALA 57 far 0 100 0 - 9.0-12.2 HB3 LYS 37 - QB ALA 57 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8338 from cnoeabs.peaks (1.37, 0.43, 16.07 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.80: QB ALA 61 + QB ALA 57 OK 80 81 100 100 4.2-4.3 8453=52, 2.9/8452=52...(13) HB3 LEU 20 - QB ALA 57 far 0 100 0 - 6.4-6.8 HG2 LYS 80 - QB ALA 57 far 0 71 0 - 8.1-9.7 Violated in 0 structures by 0.00 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 3.8-3.9 8235=76, 8228/8337=53...(13) QG2 VAL 50 - QB ALA 57 far 0 100 0 - 8.1-8.5 HB2 LEU 35 - QB ALA 57 far 0 99 0 - 8.7-9.1 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 1.7-1.8 8614=100, 8615/7582=44...(21) QG2 VAL 69 + QB ALA 57 OK 85 87 100 98 2.6-3.1 2.1/8614=65...(20) QG2 VAL 81 - QB ALA 57 far 0 89 0 - 5.7-6.0 QG1 VAL 81 - QB ALA 57 far 0 100 0 - 7.4-7.8 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 2.1-2.5 8749=100, 2462/8337=46...(14) HA ALA 61 - QB ALA 57 far 0 90 0 - 6.6-6.7 HA ILE 33 - QB ALA 57 far 0 100 0 - 7.7-8.2 HA THR 30 - QB ALA 57 far 0 100 0 - 8.4-9.0 HA ALA 79 - QB ALA 57 far 0 100 0 - 9.8-10.1 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 3.3-3.7 8749/2.1=99...(12) HA ALA 61 - HA ALA 57 far 0 96 0 - 6.9-7.0 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 4 assignments used, quality = 0.83: HA ASP 73 + HA ALA 57 OK 83 83 100 100 4.0-4.5 3.0/8721=76, 8722=76...(11) HA TYR 60 - HA ALA 57 far 0 100 0 - 6.4-6.4 HA LEU 62 - HA ALA 57 far 0 100 0 - 9.4-9.6 HB THR 30 - HA ALA 57 far 0 83 0 - 9.6-10.5 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 4.4-4.7 3.0/8733=84, 8346/2.1=80...(10) HA TYR 60 - QB ALA 57 far 0 100 0 - 7.1-7.2 HB THR 30 - QB ALA 57 far 0 83 0 - 7.1-7.8 HA LEU 62 - QB ALA 57 far 0 100 0 - 8.4-8.7 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 = 0.98: QD TYR 60 + HA ALA 57 OK 98 100 100 98 2.1-2.1 2.5/1876=45...(16) QD PHE 74 - HA ALA 57 far 0 83 0 - 4.7-5.1 HZ PHE 74 - HA ALA 57 far 0 85 0 - 6.5-6.8 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 2.1-2.3 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 4.4-4.4 6772=100, 6773/3.6=99...(7) 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 96 97 100 99 3.6-3.7 8349/2.1=69, ~1876=30...(15) QD PHE 74 + QB ALA 57 OK 94 95 100 99 2.5-3.0 2.2/8353=55, 3.7/8749=53...(15) HZ PHE 74 + QB ALA 57 OK 91 96 100 96 3.4-3.7 7565/7582=56...(11) HD2 HIS 23 - QB ALA 57 far 0 100 0 - 8.6-9.2 H ARG 25 - QB ALA 57 far 0 100 0 - 8.6-9.2 H LYS 37 - QB ALA 57 far 0 60 0 - 9.9-10.4 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 2.8-3.2 8641/8614=71...(13) H ILE 33 - QB ALA 57 far 0 76 0 - 8.8-9.3 HD22 ASN 28 - QB ALA 57 far 0 87 0 - 9.2-10.1 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...(14) H LEU 41 - QB ALA 57 far 0 76 0 - 9.9-10.1 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 4.6-4.6 6773/6763=85...(8) H MET 27 - QB ALA 57 far 0 98 0 - 7.4-7.8 Violated in 0 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 98 99 100 100 5.1-5.1 6786/2.1=84...(8) H ALA 77 + QB ALA 57 OK 98 98 100 100 4.2-4.7 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): 1 out of 2 assignments used, quality = 0.98: H GLU 56 + HA3 GLY 58 OK 98 99 100 100 5.9-6.0 6759/3.0=88, 8324/4.8=73...(6) H ARG 63 - HA3 GLY 58 far 0 99 0 - 6.9-7.1 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 2.6-3.0 8618=99, 8617/1.8=67...(9) QG1 VAL 69 + HA2 GLY 58 OK 92 93 100 99 3.0-3.6 2.1/8618=69...(10) QD1 LEU 29 - HA2 GLY 58 far 0 60 0 - 8.3-9.1 QG2 VAL 81 - HA2 GLY 58 far 0 60 0 - 9.3-9.7 Violated in 0 structures by 0.00 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 3.7-3.8 7559=100, 7581/8618=80...(9) HB2 MET 27 - HA2 GLY 58 far 0 65 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (0.97, 3.84, 46.46 ppm; 4.05 A increased from 3.81 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 69 + HA3 GLY 58 OK 99 99 100 100 3.5-4.0 8617=99, 8618/1.8=85...(12) QG1 VAL 69 + HA3 GLY 58 OK 74 93 80 100 4.1-4.8 2.1/8617=74, ~8618=54...(12) QD1 LEU 29 - HA3 GLY 58 far 0 60 0 - 8.6-9.4 QG2 VAL 81 - HA3 GLY 58 far 0 60 0 - 8.8-9.1 Violated in 0 structures by 0.00 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 3.5-3.7 7559/1.8=87...(10) Violated in 0 structures by 0.00 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 3.8-3.8 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 4.2-4.3 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 4.2-4.4 6838=100, 6842/6823=83...(7) H GLU 56 - HA MET 59 far 0 100 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 8375 from cnoeabs.peaks (0.88, 4.26, 57.31 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HA MET 59 OK 99 100 100 100 2.3-2.6 8476=79, 3.1/1904=66...(11) QD2 LEU 62 - HA MET 59 far 0 90 0 - 4.9-4.9 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 4.8-4.8 1840/1922=85...(8) HA2 GLY 52 - QE MET 59 far 0 100 0 - 8.1-8.7 HA VAL 67 - QE MET 59 far 0 78 0 - 8.5-9.0 HA ARG 65 - QE MET 59 far 0 65 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 8378 from cnoeabs.peaks (1.15, 1.94, 16.55 ppm; 4.14 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 55 + QE MET 59 OK 100 100 100 100 3.9-4.0 8293=99, 8290/3.4=57...(5) QG2 VAL 53 - QE MET 59 far 0 98 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 8379 from cnoeabs.peaks (0.87, 1.94, 16.55 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 62 + QE MET 59 OK 83 83 100 100 2.4-2.6 8479=97, 8476/1901=46...(8) QD2 LEU 62 - QE MET 59 far 0 100 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 8380 from cnoeabs.peaks (1.14, 2.59, 31.81 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 55 + HG3 MET 59 OK 98 99 100 99 3.6-3.8 8290/1.8=92, 8293/3.4=69...(4) QG2 VAL 53 - HG3 MET 59 far 0 95 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 8381 from cnoeabs.peaks (0.87, 2.59, 31.81 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + HG3 MET 59 OK 95 95 100 100 5.2-5.4 8478/1.8=93, 8479/3.4=89...(7) QD2 LEU 62 - HG3 MET 59 far 0 99 0 - 7.8-7.9 Violated in 2 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 = 0.99: QG2 THR 55 + HG2 MET 59 OK 99 100 100 99 3.0-3.2 8290=76, 8380/1.8=75...(6) QG2 THR 55 - HG3 MET 27 far 0 98 0 - 5.9-9.0 QG2 THR 55 - HG2 MET 27 far 0 99 0 - 5.9-8.7 QG2 VAL 53 - HG3 MET 76 far 0 86 0 - 8.7-9.0 QG2 VAL 53 - HG2 MET 59 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 8383 from cnoeabs.peaks (0.89, 2.53, 31.81 ppm; 5.83 A): 1 out of 12 assignments used, quality = 1.00: QD1 LEU 62 + HG2 MET 59 OK 100 100 100 100 3.8-4.0 8375/3.7=91, 8381/1.8=85...(8) QD1 LEU 41 - HG3 MET 76 lone 12 80 85 17 5.7-6.6 7985/1930=10, 8800/7080=5 QD2 LEU 41 - HG3 MET 76 far 7 73 10 - 6.0-8.0 QD1 ILE 33 - HG2 MET 27 far 4 77 5 - 5.2-8.8 QD1 ILE 33 - HG3 MET 27 far 4 76 5 - 5.9-8.6 QD1 LEU 62 - HG2 MET 27 lone 2 100 90 3 5.1-8.0 QD2 LEU 62 - HG2 MET 27 lone 2 83 80 3 5.3-8.0 QD1 LEU 62 - HG3 MET 27 lone 1 99 35 3 6.1-8.8 QD2 LEU 62 - HG2 MET 59 far 0 85 0 - 6.5-6.6 QD2 LEU 62 - HG3 MET 27 far 0 82 0 - 6.7-8.9 QG1 VAL 78 - HG3 MET 76 far 0 61 0 - 7.7-8.0 QD1 ILE 33 - HG3 MET 76 far 0 61 0 - 9.5-10.5 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 5.0-5.1 6770/3.0=93, 1840/3.0=92...(8) HA3 GLY 58 + HA MET 59 OK 62 63 100 99 4.4-4.4 6775/3.0=62, ~6773=61...(7) HA VAL 67 - HA MET 59 far 0 68 0 - 8.5-9.1 HA ARG 65 - HA MET 59 far 0 76 0 - 9.2-9.4 HA2 GLY 52 - HA MET 59 far 0 99 0 - 9.9-10.5 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 3 assignments used, quality = 0.99: HG LEU 62 + HA MET 59 OK 99 99 100 100 4.0-4.2 2.1/8375=87, 3.0/1904=86...(8) HG3 ARG 66 - HA MET 59 far 0 100 0 - 8.2-11.4 HG2 ARG 66 - HA MET 59 far 0 100 0 - 9.2-12.1 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 3 assignments used, quality = 0.95: HA GLU 56 + HG3 MET 59 OK 95 95 100 100 2.0-2.0 8992=93, 8991/1.8=81...(8) HA3 GLY 58 - HG3 MET 59 far 0 63 0 - 5.7-5.8 HA2 GLY 52 - HG3 MET 59 far 0 99 0 - 6.9-7.6 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 3.8-3.8 6800/2.2=92, 6798/4.4=57...(8) H ALA 77 + QE TYR 60 OK 96 96 100 100 3.4-3.7 8827=96, 3.0/8825=75...(14) Violated in 0 structures by 0.00 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 2.4-2.5 4.5=100 H ALA 77 + QD TYR 60 OK 90 90 100 100 4.9-5.4 8827/2.2=90, ~8825=74...(12) 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 4.0-4.4 6862/1955=78...(8) H GLY 58 - HA TYR 60 far 0 89 0 - 7.1-7.2 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 = 0.97: HA ALA 77 + QE TYR 60 OK 97 97 100 100 3.2-3.4 8825=97, 2.1/8406=67...(14) HB THR 55 - QE TYR 60 far 0 100 0 - 7.3-7.4 HA SER 86 - QE TYR 60 far 0 90 0 - 7.9-19.1 Violated in 0 structures by 0.00 A. Peak 8399 from cnoeabs.peaks (4.10, 6.60, 118.86 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.70: HA ASP 73 + QE TYR 60 OK 70 73 100 95 4.1-4.7 8736/2.2=66...(7) HA MET 76 - QE TYR 60 far 0 65 0 - 5.6-6.1 HA LYS 80 - QE TYR 60 far 0 98 0 - 6.7-7.2 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 2.1-2.3 8349/2.2=83, 8350=83...(12) HA GLU 75 - QE TYR 60 far 0 96 0 - 7.4-7.8 HA VAL 81 - QE TYR 60 far 0 100 0 - 8.0-8.3 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 2 assignments used, quality = 0.98: HA ALA 57 + QD TYR 60 OK 98 98 100 100 2.1-2.1 8349=98, 1876/2.5=79...(16) HA GLU 75 - QD TYR 60 far 0 76 0 - 8.5-9.0 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 = 0.98: HG2 GLU 56 + QE TYR 60 OK 98 98 100 100 5.1-5.2 8302=98, 1.8/8304=90...(7) HG2 GLU 64 - QE TYR 60 far 0 87 0 - 7.8-8.7 HG2 GLN 71 - QE TYR 60 far 0 60 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8403 from cnoeabs.peaks (2.04, 6.60, 118.86 ppm; 4.69 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 56 + QE TYR 60 OK 99 100 100 100 4.4-4.6 8304=81, 1.8/8302=60...(8) HB2 LYS 80 + QE TYR 60 OK 94 100 100 94 4.6-5.1 8797/8793=65...(4) HB2 GLU 72 - QE TYR 60 far 0 100 0 - 8.2-9.6 HB3 MET 27 - QE TYR 60 far 0 92 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8404 from cnoeabs.peaks (1.94, 6.60, 118.86 ppm; 4.89 A): 2 out of 6 assignments used, quality = 0.99: HB3 LYS 80 + QE TYR 60 OK 96 100 100 96 4.6-5.1 2646/8825=71, 8883=59...(7) HB2 GLU 56 + QE TYR 60 OK 82 83 100 99 3.5-3.7 3.0/8304=64, 3.0/8302=57...(9) QE MET 59 - QE TYR 60 far 0 100 0 - 6.1-6.2 HG2 GLU 75 - QE TYR 60 far 0 76 0 - 7.1-9.4 HB VAL 81 - QE TYR 60 far 0 99 0 - 7.7-8.1 HB VAL 69 - QE TYR 60 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 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 2.3-3.5 8793=95, 8792/2.2=77...(7) HG2 ARG 63 - QE TYR 60 far 0 83 0 - 6.2-7.6 HB2 LYS 84 - QE TYR 60 far 0 71 0 - 9.0-14.7 HB2 ARG 66 - QE TYR 60 far 0 97 0 - 9.4-11.5 Violated in 0 structures by 0.00 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 2.0-2.2 8822=82, 2.1/8825=70...(13) HD2 LYS 84 - QE TYR 60 far 0 100 0 - 7.8-16.5 HD3 LYS 84 - QE TYR 60 far 0 100 0 - 8.1-16.9 Violated in 0 structures by 0.00 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 4.0-4.2 8822/2.2=100...(14) HG3 ARG 63 + QD TYR 60 OK 65 65 100 99 4.3-5.0 3.0/8489=84, 3.0/8488=82...(5) HD2 LYS 84 - QD TYR 60 far 0 100 0 - 9.8-18.6 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 0 100 0 - 5.7-6.3 HE2 LYS 80 - HB3 TYR 60 far 0 97 0 - 7.7-12.5 HE3 LYS 80 - HB3 TYR 60 far 0 76 0 - 9.0-13.1 Violated in 20 structures by 1.22 A. Peak 8409 from cnoeabs.peaks (2.91, 3.01, 37.02 ppm; 4.32 A): 3 out of 7 assignments used, quality = 0.93: HB3 ASP 73 + HB2 TYR 60 OK 83 90 100 92 4.2-4.8 8330/1876=47...(8) HB3 HIS 68 + HB2 ASN 28 OK 38 40 100 95 3.2-4.8 3.0/8598=68, ~7598=45...(10) HB2 HIS 68 + HB2 ASN 28 OK 35 41 90 96 4.1-5.3 3.0/8598=68, ~7598=45...(11) HE2 LYS 80 - HB2 TYR 60 far 0 100 0 - 8.1-12.8 HE3 LYS 80 - HB2 TYR 60 far 0 99 0 - 9.3-13.5 HB3 ASP 73 - HB2 ASN 28 far 0 45 0 - 9.6-9.9 HB3 HIS 68 - HB2 TYR 60 far 0 83 0 - 9.9-11.4 Violated in 0 structures by 0.00 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 4.2-4.2 6793/3.0=76, ~6792=72...(7) QE MET 27 - HA TYR 60 far 0 73 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 8411 from cnoeabs.peaks (1.81, 4.14, 61.56 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 63 + HA TYR 60 OK 100 100 100 100 1.8-3.5 1.8/8412=87, 3.0/1957=80...(10) QE MET 76 - HA TYR 60 far 0 65 0 - 5.8-7.0 HB2 ARG 66 - HA TYR 60 far 0 71 0 - 6.8-9.2 HB3 GLU 56 - HA TYR 60 far 0 71 0 - 7.4-7.6 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 1.9-2.7 8494=79, 3.0/1957=72...(11) HB2 MET 76 - HA TYR 60 far 0 93 0 - 7.5-8.3 HD3 LYS 80 - HA TYR 60 far 0 100 0 - 8.0-12.1 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 5.0-5.1 6817/1973=99...(8) HG2 LYS 80 - HB3 TYR 60 far 0 100 0 - 9.9-11.4 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 3 assignments used, quality = 0.99: QB ALA 61 + HB2 TYR 60 OK 99 99 100 100 3.7-3.8 2.9/6812=100...(10) QB ALA 61 + HB2 ASN 28 OK 47 53 100 89 5.4-5.8 8428/8628=71, 8435=46...(6) HG3 LYS 26 - HB2 ASN 28 far 0 38 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (2.55, 4.14, 61.56 ppm; 5.77 A): 1 out of 3 assignments used, quality = 0.59: HG3 GLU 64 + HA TYR 60 OK 59 68 100 86 3.2-3.5 4.9/8396=59...(4) HG2 MET 59 - HA TYR 60 far 5 93 5 - 6.4-6.4 HG3 MET 76 - HA TYR 60 far 0 96 0 - 9.5-10.5 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 4.5-4.8 1978/2.1=80, 8497=69...(11) H GLY 58 + QB ALA 61 OK 89 89 100 100 4.7-4.9 3.0/1981=74, 3.0/1982=70...(12) Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (7.50, 1.39, 18.35 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.99: H HIS 68 + QB ALA 61 OK 99 99 100 100 4.0-4.2 8596=97, 8556/8998=76...(12) H PHE 74 - QB ALA 61 far 0 60 0 - 6.3-6.9 H GLN 83 - QB ALA 48 far 0 57 0 - 9.5-10.7 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 3 assignments used, quality = 0.98: H MET 59 + QB ALA 61 OK 98 98 100 100 4.8-5.0 6808/6817=77...(9) H MET 27 - QB ALA 61 far 0 100 0 - 8.3-9.1 HE22 GLN 83 - QB ALA 48 far 0 40 0 - 8.4-15.4 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 4 assignments used, quality = 0.97: H TYR 60 + QB ALA 61 OK 97 97 100 100 4.2-4.3 8417=97, 6802/6817=90...(10) H ALA 77 - QB ALA 61 far 0 65 0 - 8.2-8.4 H THR 55 - QB ALA 48 far 0 29 0 - 8.9-9.3 H THR 55 - QB ALA 61 far 0 63 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 8425 from cnoeabs.peaks (8.09, 1.39, 18.35 ppm; 5.40 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.98: H ARG 65 + QB ALA 61 OK 98 98 100 100 5.0-5.2 6890/8426=81...(9) H LYS 26 - QB ALA 61 far 0 60 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (8.20, 1.39, 18.35 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: H ARG 66 + QB ALA 61 OK 100 100 100 100 3.5-3.7 8540=97, 8542/2.1=79...(12) H GLY 52 - QB ALA 48 far 5 53 10 - 5.0-5.3 H THR 30 - QB ALA 61 far 0 71 0 - 6.4-6.9 H LYS 84 - QB ALA 48 far 0 53 0 - 8.0-12.0 Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (8.41, 1.39, 18.35 ppm; 5.05 A increased from 4.75 A): 1 out of 4 assignments used, quality = 0.93: H ARG 63 + QB ALA 61 OK 93 93 100 100 4.8-4.8 8490=91, 6842/6828=86...(13) H GLU 56 - QB ALA 61 far 0 93 0 - 8.1-8.2 H ARG 31 - QB ALA 61 far 0 89 0 - 9.0-9.7 H GLU 56 - QB ALA 48 far 0 48 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8428 from cnoeabs.peaks (8.55, 1.39, 18.35 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: H VAL 69 + QB ALA 61 OK 99 99 100 100 3.8-4.2 8605=97, 6943/8609=93...(12) 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 3.4-4.1 8657=100, 6948/8607=80...(8) 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 3.4-4.0 8542=100, 8426/2.1=82...(14) H THR 30 - HA ALA 61 far 0 71 0 - 9.3-9.8 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 1 assignment used, quality = 1.00: H ARG 63 + HA ALA 61 OK 100 100 100 100 4.5-4.6 6842/3.6=93, 8490/2.1=87...(8) 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 2.3-2.8 8607=92, 3.2/8609=57...(14) HB3 SER 46 - QB ALA 48 poor 11 27 85 50 3.2-4.2 4.5/8087=22, 8083/2.9=21 HA GLU 64 - QB ALA 61 far 0 100 0 - 6.4-6.7 HA MET 27 - QB ALA 61 far 0 100 0 - 6.6-7.6 HB2 SER 24 - QB ALA 61 far 0 68 0 - 8.2-8.8 HA LYS 84 - QB ALA 48 far 0 33 0 - 8.8-13.3 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 4.5-5.1 ~8609=63, 8607/2.1=62...(12) Violated in 0 structures by 0.00 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 5.0-5.1 1973/6817=90, ~6812=75...(8) HB2 ASP 73 + QB ALA 61 OK 77 78 100 99 3.7-4.7 8654/8657=63, ~8450=54...(8) HB3 HIS 3 - QB ALA 48 far 3 52 5 - 5.0-17.4 HD2 ARG 63 - QB ALA 61 far 0 68 0 - 6.9-8.1 HB3 PHE 74 - QB ALA 61 far 0 83 0 - 8.5-8.9 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 2 assignments used, quality = 1.00: HB2 TYR 60 + QB ALA 61 OK 100 100 100 100 3.7-3.8 6812/6817=98...(10) HB2 ASN 28 + QB ALA 61 OK 88 97 100 91 5.4-5.8 8628/8605=63...(7) 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 8 assignments used, quality = 1.00: HB3 ASP 73 + QB ALA 61 OK 99 99 100 100 4.2-4.5 8658/8657=72...(10) HB2 HIS 68 + QB ALA 61 OK 96 100 100 96 5.5-5.8 4.0/8596=69, 4.6/8428=61...(6) HB3 HIS 68 + QB ALA 61 OK 88 100 95 93 5.1-6.2 4.0/8596=69, 4.6/8428=61...(4) HB2 CYS 54 - QB ALA 61 far 0 76 0 - 8.8-9.7 HG3 MET 42 - QB ALA 48 far 0 36 0 - 9.2-10.2 HB2 CYS 54 - QB ALA 48 far 0 36 0 - 9.7-10.9 HE2 LYS 80 - QB ALA 61 far 0 87 0 - 9.7-13.7 HE2 LYS 80 - QB ALA 48 far 0 43 0 - 9.9-13.3 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 3 assignments used, quality = 0.97: QE MET 27 + QB ALA 61 OK 97 97 100 100 4.7-5.0 7581/8609=97...(7) HB3 ARG 65 - QB ALA 61 far 0 68 0 - 7.0-7.4 HB2 MET 82 - QB ALA 48 far 0 56 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8438 from cnoeabs.peaks (1.94, 1.39, 18.35 ppm; 4.66 A): 1 out of 8 assignments used, quality = 1.00: HB VAL 69 + QB ALA 61 OK 100 100 100 100 4.5-4.7 2.1/8609=98, 3.0/8607=79...(13) QE MET 82 - QB ALA 48 far 0 38 0 - 5.9-7.2 QE MET 59 - QB ALA 61 far 0 98 0 - 6.0-6.1 HB2 ARG 65 - QB ALA 61 far 0 99 0 - 6.9-7.3 HB VAL 81 - QB ALA 48 far 0 50 0 - 7.8-8.3 HG3 PRO 11 - QB ALA 48 far 0 56 0 - 7.9-9.3 HB2 GLU 56 - QB ALA 61 far 0 73 0 - 8.1-8.3 HG2 GLU 75 - QB ALA 61 far 0 85 0 - 9.4-11.2 Violated in 3 structures by 0.00 A. Peak 8439 from cnoeabs.peaks (1.84, 1.39, 18.35 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.94: HB3 GLU 64 + QB ALA 61 OK 84 90 95 97 4.1-4.6 2117/2.1=48, ~1979=34...(12) HB3 ARG 66 + QB ALA 61 OK 65 65 100 100 3.1-3.7 1.8/8999=77, 8998=65...(13) HG2 ARG 63 - QB ALA 61 far 0 78 0 - 5.7-6.8 HB3 GLU 56 - QB ALA 61 far 0 100 0 - 7.6-7.7 HG LEU 29 - QB ALA 61 far 0 99 0 - 7.6-8.1 HB2 LEU 29 - QB ALA 61 far 0 99 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 8440 from cnoeabs.peaks (1.76, 1.39, 18.35 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.76: HB2 ARG 66 + QB ALA 61 OK 76 76 100 100 2.7-4.4 1.8/8998=79, 8999=76...(13) HB3 GLU 49 - QB ALA 48 far 2 47 5 - 3.8-4.8 HB2 LEU 62 - QB ALA 61 far 0 65 0 - 4.6-4.7 HB3 LEU 62 - QB ALA 61 far 0 63 0 - 5.4-5.5 HG2 PRO 11 - QB ALA 48 far 0 44 0 - 7.0-8.4 HB2 LYS 84 - QB ALA 48 far 0 54 0 - 7.5-13.0 QE MET 76 - QB ALA 61 far 0 81 0 - 7.7-8.3 Violated in 1 structures by 0.03 A. Peak 8441 from cnoeabs.peaks (1.61, 1.39, 18.35 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.83: HG LEU 62 + QB ALA 61 OK 83 85 100 98 3.5-3.7 6832/6828=53...(10) HG2 ARG 66 - QB ALA 61 far 5 92 5 - 3.5-5.5 HG3 ARG 66 - QB ALA 61 far 4 89 5 - 2.0-5.2 HB2 LYS 51 - QB ALA 48 far 2 36 5 - 4.5-5.1 HB3 LEU 29 - QB ALA 61 far 0 87 0 - 7.7-8.3 HB3 MET 76 - QB ALA 61 far 0 90 0 - 8.0-8.6 HG LEU 20 - QB ALA 48 far 0 53 0 - 9.5-9.8 HG12 ILE 38 - QB ALA 61 far 0 99 0 - 9.7-10.1 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 6 assignments used, quality = 1.00: QG2 VAL 69 + QB ALA 61 OK 99 100 100 99 2.5-2.8 8609=85, 3.2/8607=34...(22) QG1 VAL 69 + QB ALA 61 OK 90 92 100 98 2.7-3.1 2.1/8609=57, 3.2/8607=34...(19) QG1 VAL 81 - QB ALA 48 far 0 54 0 - 4.9-5.3 QG2 ILE 19 - QB ALA 48 far 0 29 0 - 6.3-6.7 QG1 VAL 50 - QB ALA 48 far 0 36 0 - 6.5-6.7 QD1 LEU 29 - QB ALA 61 far 0 63 0 - 7.6-8.1 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 2.2-4.6 8440/2.1=82, 8544=72...(13) QE MET 76 - HA ALA 61 far 0 89 0 - 8.7-9.5 Violated in 1 structures by 0.02 A. Peak 8444 from cnoeabs.peaks (1.62, 4.01, 55.41 ppm; 4.57 A increased from 4.30 A): 1 out of 4 assignments used, quality = 0.99: HG3 ARG 66 + HA ALA 61 OK 99 99 100 100 1.9-4.9 3.0/8443=69, 3.0/8545=62...(17) HG2 ARG 66 - HA ALA 61 far 10 100 10 - 2.7-5.6 HG LEU 62 - HA ALA 61 far 0 99 0 - 5.4-5.7 HB3 MET 76 - HA ALA 61 far 0 100 0 - 9.4-10.2 Violated in 1 structures by 0.02 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 5.0-5.4 8609/2.1=100...(11) QG1 VAL 69 + HA ALA 61 OK 85 85 100 100 4.8-5.4 ~8609=86, 3.2/8433=72...(11) 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 = 0.97: HB3 TYR 60 + HA ALA 61 OK 89 89 100 100 4.8-4.8 1973/3.0=86, ~6812=80...(7) HB2 ASP 73 + HA ALA 61 OK 76 87 100 88 5.1-6.0 ~8450=59, 8434/2.1=38...(5) HD2 ARG 63 - HA ALA 61 far 0 57 0 - 6.9-8.1 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 4.2-4.3 8338=80, 8616/8609=73...(13) 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 3.9-4.1 6875/8530=82...(11) H GLY 58 - HA ASP 73 far 0 49 0 - 7.2-7.9 H GLY 58 - HA LEU 62 far 0 63 0 - 8.1-8.4 H GLU 64 - HA ASP 73 far 0 87 0 - 8.6-9.8 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 4.7-4.8 6836/6830=90...(7) H GLU 64 + HB3 LEU 62 OK 100 100 100 100 5.0-5.3 8454/3.0=84, 6862/4.6=82...(7) H GLY 58 - HB2 LEU 62 far 0 63 0 - 6.5-6.7 H GLY 58 - HB3 LEU 62 far 0 63 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8457 from cnoeabs.peaks (7.21, 1.74, 41.80 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: H ALA 61 + HB2 LEU 62 OK 100 100 100 100 4.7-4.7 8447=100, 6818/6830=99...(11) H ALA 61 - HB3 LEU 62 far 0 100 0 - 6.2-6.2 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 - 7.8-8.2 H THR 55 - QD2 LEU 62 far 0 95 0 - 9.9-10.3 Violated in 20 structures by 2.97 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 3.7-3.9 3.0/8375=96...(11) H MET 59 + QD2 LEU 62 OK 41 41 100 100 6.0-6.1 ~8375=73, ~8476=71...(11) H MET 27 - QD1 LEU 62 far 0 68 0 - 8.3-9.4 H MET 27 - QD2 LEU 62 far 0 26 0 - 8.4-9.7 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 3.6-3.7 8530=100, 6883/8532=62...(12) 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 4 assignments used, quality = 1.00: H ARG 66 + HA LEU 62 OK 100 100 100 100 3.4-3.6 8543=100, 6890/8530=62...(6) H THR 30 - HA ARG 31 far 0 23 0 - 5.3-5.6 HE22 GLN 71 - HA ASP 73 far 0 47 0 - 8.6-10.6 H THR 30 - HA ASP 73 far 0 56 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8467 from cnoeabs.peaks (4.02, 1.74, 41.80 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 63 + HB3 LEU 62 OK 99 100 100 100 4.2-4.3 2.9/6845=45, ~6846=36...(18) HA ARG 63 + HB2 LEU 62 OK 99 100 100 100 4.6-4.6 2.9/6845=47, ~6846=36...(18) HA ALA 61 - HB2 LEU 62 far 0 97 0 - 5.6-5.7 HA ALA 61 - HB3 LEU 62 far 0 97 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (2.54, 1.74, 41.80 ppm; 5.42 A): 1 out of 7 assignments used, quality = 0.99: HG2 MET 59 + HB2 LEU 62 OK 99 99 100 100 5.3-5.4 3.7/1905=93, 8478/3.1=80...(7) HG3 GLU 64 - HB2 LEU 62 far 0 87 0 - 6.5-6.6 HG2 MET 59 - HB3 LEU 62 far 0 99 0 - 6.7-6.9 HG3 GLU 64 - HB3 LEU 62 far 0 87 0 - 7.3-7.6 HG2 MET 27 - HB2 LEU 62 far 0 100 0 - 8.1-10.7 HG2 MET 27 - HB3 LEU 62 far 0 100 0 - 8.7-11.5 HG3 MET 27 - HB2 LEU 62 far 0 100 0 - 9.5-11.9 Violated in 1 structures by 0.00 A. Peak 8470 from cnoeabs.peaks (1.90, 1.74, 41.80 ppm; 4.82 A increased from 4.06 A): 1 out of 4 assignments used, quality = 1.00: HB2 MET 59 + HB2 LEU 62 OK 100 100 100 100 4.7-4.8 3.0/1905=93, 3.0/8469=56...(10) HB2 MET 59 - HB3 LEU 62 far 0 100 0 - 6.1-6.2 HB VAL 67 - HB3 LEU 62 far 0 100 0 - 9.4-10.0 HB VAL 67 - HB2 LEU 62 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8471 from cnoeabs.peaks (1.97, 1.74, 41.80 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.96: HB3 ARG 63 + HB3 LEU 62 OK 80 99 100 80 4.6-4.8 6851/4.6=58, 3.0/8467=28...(4) HB3 ARG 63 + HB2 LEU 62 OK 80 99 100 80 4.2-4.4 6851/4.6=58, 3.0/8467=28...(4) HB2 ARG 63 - HB2 LEU 62 far 0 99 0 - 5.7-5.8 HB2 ARG 63 - HB3 LEU 62 far 0 99 0 - 5.8-6.0 HB2 ARG 65 - HB3 LEU 62 far 0 83 0 - 8.1-8.7 HB2 ARG 65 - HB2 LEU 62 far 0 83 0 - 8.9-9.3 Violated in 0 structures by 0.00 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; 4.93 A increased from 4.64 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 61 + HB2 LEU 62 OK 100 100 100 100 4.6-4.7 6828/6831=96...(10) QB ALA 61 + HB3 LEU 62 OK 100 100 100 100 5.4-5.5 8441/3.0=83, 6828/4.0=79...(11) Violated in 0 structures by 0.00 A. Peak 8474 from cnoeabs.peaks (1.38, 4.14, 57.90 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 61 + HA LEU 62 OK 99 99 100 100 3.8-3.9 6828/3.0=88, 4.9=81...(15) QB ALA 61 - HA ASP 73 far 0 85 0 - 5.6-6.2 HG2 LYS 80 - HA ASP 73 far 0 81 0 - 9.9-11.3 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 4.0-4.2 8386=88, 8477/2.1=83...(8) Violated in 0 structures by 0.00 A. Peak 8476 from cnoeabs.peaks (4.26, 0.87, 24.35 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.46: HA MET 59 + QD1 LEU 62 OK 46 46 100 100 2.3-2.6 8375=90, 1904/3.1=71...(11) HA MET 59 - QD2 LEU 62 far 0 99 0 - 4.9-4.9 Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (4.25, 0.89, 24.00 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.90: HA MET 59 + QD1 LEU 62 OK 90 90 100 100 2.3-2.6 8375=90, 1904/3.1=69...(11) HA MET 59 - QD2 LEU 62 far 0 38 0 - 4.9-4.9 Violated in 0 structures by 0.00 A. Peak 8478 from cnoeabs.peaks (2.54, 0.87, 24.35 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.43: HG2 MET 59 + QD1 LEU 62 OK 43 43 100 99 3.8-4.0 3.4/8479=77, 3.7/8476=66...(8) HG2 MET 27 - QD1 LEU 62 far 5 46 10 - 5.1-8.0 HG2 MET 27 - QD2 LEU 62 far 0 100 0 - 5.3-8.0 HG3 MET 27 - QD1 LEU 62 far 0 47 0 - 6.1-8.8 HG2 MET 59 - QD2 LEU 62 far 0 97 0 - 6.5-6.6 HG3 MET 27 - QD2 LEU 62 far 0 100 0 - 6.7-8.9 HG3 GLU 64 - QD2 LEU 62 far 0 78 0 - 7.6-7.7 HG3 GLU 64 - QD1 LEU 62 far 0 31 0 - 7.7-7.7 Violated in 0 structures by 0.00 A. Peak 8479 from cnoeabs.peaks (1.93, 0.87, 24.35 ppm; 3.57 A): 1 out of 11 assignments used, quality = 0.43: QE MET 59 + QD1 LEU 62 OK 43 43 100 98 2.4-2.6 8379=91, 1901/8476=41...(6) HB2 MET 59 - QD1 LEU 62 far 0 28 0 - 4.4-4.6 QE MET 59 - QD2 LEU 62 far 0 97 0 - 4.6-4.7 HB VAL 67 - QD2 LEU 62 far 0 68 0 - 6.0-6.6 HB2 ARG 65 - QD2 LEU 62 far 0 71 0 - 6.6-7.5 HB2 MET 59 - QD2 LEU 62 far 0 73 0 - 6.8-6.9 HB VAL 67 - QD1 LEU 62 far 0 26 0 - 8.0-8.6 HB2 GLU 56 - QD1 LEU 62 far 0 46 0 - 8.2-8.4 HB VAL 69 - QD1 LEU 62 far 0 38 0 - 8.4-8.8 HB VAL 69 - QD2 LEU 62 far 0 90 0 - 8.4-8.8 HB2 ARG 65 - QD1 LEU 62 far 0 27 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8480 from cnoeabs.peaks (1.94, 0.89, 24.00 ppm; 4.06 A): 2 out of 7 assignments used, quality = 0.99: QE MET 59 + QD1 LEU 62 OK 99 100 100 99 2.4-2.6 8379=83, 1901/8375=59...(7) QE MET 59 + QD2 LEU 62 OK 27 47 60 96 4.6-4.7 8379/2.1=81, 8484/4.7=32...(7) HB2 ARG 65 - QD2 LEU 62 far 0 41 0 - 6.6-7.5 HB2 GLU 56 - QD1 LEU 62 far 0 89 0 - 8.2-8.4 HB VAL 69 - QD1 LEU 62 far 0 100 0 - 8.4-8.8 HB VAL 69 - QD2 LEU 62 far 0 47 0 - 8.4-8.8 HB2 ARG 65 - QD1 LEU 62 far 0 95 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8482 from cnoeabs.peaks (1.39, 0.89, 24.00 ppm; 4.30 A increased from 4.05 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 99 100 100 99 4.5-4.7 8441/2.1=80, 6828/4.7=53...(10) QB ALA 61 + QD2 LEU 62 OK 47 47 100 99 4.1-4.3 8441/2.1=80...(11) HG3 LYS 26 - QD1 LEU 62 far 0 93 0 - 8.2-11.6 HG3 LYS 26 - QD2 LEU 62 far 0 40 0 - 8.7-12.1 HG2 LYS 26 - QD1 LEU 62 far 0 93 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 8487 from cnoeabs.peaks (8.10, 4.03, 59.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: H ARG 65 + HA ARG 63 OK 99 100 100 99 3.7-3.8 6875/3.6=86, 8510/2.9=74...(8) 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 3.3-5.2 8489/1.8=86...(6) Violated in 1 structures by 0.00 A. Peak 8489 from cnoeabs.peaks (7.16, 3.19, 43.54 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.85: QD TYR 60 + HD3 ARG 63 OK 85 98 100 87 3.2-5.0 8488/1.8=73, ~2081=24...(5) Violated in 3 structures by 0.01 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 2.3-4.3 8412/3.0=64, 1957/3.8=61...(11) HA LEU 62 - HD2 ARG 63 far 0 97 0 - 7.4-8.4 HA ASP 73 - HD2 ARG 63 far 0 99 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 8494 from cnoeabs.peaks (4.14, 1.70, 27.88 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 60 + HG3 ARG 63 OK 100 100 100 100 1.9-2.7 8412=99, 1956/3.0=81...(11) HA LEU 62 - HG3 ARG 63 far 0 100 0 - 5.6-6.0 HA ASP 73 - HG3 ARG 63 far 0 81 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 8495 from cnoeabs.peaks (4.14, 1.82, 27.88 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 60 + HG2 ARG 63 OK 100 100 100 100 1.8-3.5 8411=99, 8412/1.8=97...(10) HA LEU 62 - HG2 ARG 63 far 10 100 10 - 5.7-6.7 HA ASP 73 - HG2 ARG 63 far 0 93 0 - 8.8-9.9 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 = 0.95: HA ARG 63 + HA GLU 64 OK 93 97 100 96 4.6-4.6 8487/3.6=59, ~6862=47...(8) HA ALA 61 + HA GLU 64 OK 31 71 45 98 5.4-5.7 1978/3.0=53, 1979/3.0=45...(9) HA ALA 79 - HA LYS 84 far 0 39 0 - 6.6-10.0 HB3 SER 24 - HA MET 27 far 0 39 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (4.00, 2.28, 37.10 ppm; 5.77 A increased from 5.43 A): 2 out of 2 assignments used, quality = 0.98: HA ALA 61 + HG2 GLU 64 OK 94 95 100 100 5.2-5.5 1979/3.0=79...(7) HA ARG 63 + HG2 GLU 64 OK 65 65 100 99 5.1-5.9 3.6/6873=92, ~8491=63...(5) Violated in 0 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (1.96, 2.52, 37.10 ppm; 4.76 A increased from 4.23 A): 2 out of 4 assignments used, quality = 0.94: HB3 ARG 63 + HG3 GLU 64 OK 78 89 100 88 4.8-5.1 4.7/6874=61...(4) HB2 ARG 63 + HG3 GLU 64 OK 72 87 100 83 4.6-5.2 4.7/6874=61, 4.0/8491=50 HB2 ARG 65 - HG3 GLU 64 far 0 98 0 - 7.0-8.2 QE MET 59 - HG3 GLU 64 far 0 73 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (1.62, 2.39, 29.77 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 66 + HB2 GLU 64 OK 99 99 100 100 3.3-4.7 8505/1.8=89, 3.9/8522=63...(7) HG2 ARG 66 + HB2 GLU 64 OK 99 100 100 99 2.9-5.2 ~8505=68, 3.9/8522=63...(9) HG LEU 62 - HB2 GLU 64 far 0 99 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 8505 from cnoeabs.peaks (1.63, 1.86, 29.77 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.95: HG3 ARG 66 + HB3 GLU 64 OK 95 100 100 95 3.2-4.3 3.9/8997=47...(9) HG2 ARG 66 - HB3 GLU 64 far 5 100 5 - 2.3-5.2 HG LEU 62 - HB3 GLU 64 far 0 100 0 - 7.3-7.6 Violated in 1 structures by 0.02 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 5.1-5.4 8507/1.8=89, 6890/4.4=89...(8) Violated in 0 structures by 0.00 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 4.2-4.4 6890/6880=87...(8) Violated in 0 structures by 0.00 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 4.3-4.4 8498=92, 6875/6883=91...(7) Violated in 1 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (7.34, 1.56, 27.30 ppm; 5.21 A): 3 out of 4 assignments used, quality = 1.00: H GLU 64 + HG2 ARG 65 OK 100 100 100 100 4.3-4.7 6875/6886=96, 8496=71...(9) HE ARG 36 + HG2 ARG 36 OK 74 74 100 100 2.1-3.5 3.8=100 HE ARG 36 + HG3 ARG 36 OK 74 74 100 100 2.8-4.0 3.8=100 H GLU 64 - HG3 ARG 65 far 0 100 0 - 6.0-6.3 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 0 94 0 - 6.2-8.6 H GLY 58 - HD2 ARG 66 far 0 94 0 - 8.9-13.3 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 = 0.97: HA LEU 62 + HA ARG 65 OK 97 100 100 97 3.9-4.1 8530/6883=71...(7) HA TYR 60 - HA ARG 65 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8534 from cnoeabs.peaks (4.33, 1.56, 27.30 ppm; 5.28 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 64 + HG2 ARG 65 OK 99 100 100 99 3.2-4.3 3.6/6886=91, 8535/3.0=69...(5) HA GLU 64 + HG3 ARG 65 OK 94 100 100 95 4.7-5.5 8535/3.0=69, ~8496=58...(6) HA ASP 18 - HG3 ARG 36 far 0 80 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (4.33, 3.19, 43.12 ppm; 5.28 A increased from 4.97 A): 1 out of 5 assignments used, quality = 0.96: HA GLU 64 + HD3 ARG 65 OK 96 100 100 97 2.5-5.0 3.6/6889=71, ~8496=45...(8) HA VAL 69 - HD2 ARG 66 far 5 95 5 - 4.7-8.0 HA GLU 64 - HD2 ARG 66 far 5 95 5 - 5.0-7.9 HA VAL 69 - HD3 ARG 31 far 0 96 0 - 8.9-13.3 HA VAL 69 - HD2 ARG 31 far 0 96 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 8537 from cnoeabs.peaks (0.89, 3.84, 56.67 ppm; 5.14 A increased from 4.84 A): 1 out of 2 assignments used, quality = 0.76: QD2 LEU 62 + HA ARG 65 OK 76 78 100 96 4.8-4.9 1993/8532=83...(4) QD1 LEU 62 - HA ARG 65 far 0 100 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 8544 from cnoeabs.peaks (4.01, 1.79, 33.29 ppm; 4.52 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 61 + HB2 ARG 66 OK 100 100 100 100 2.2-4.6 2.1/8999=88, 8443=85...(13) HA ALA 79 - HB2 LYS 84 far 2 45 5 - 4.9-10.4 HA3 GLY 44 - HB2 LYS 84 far 0 58 0 - 7.4-15.0 HA ARG 63 - HB2 ARG 66 far 0 96 0 - 7.8-9.0 HA THR 30 - HB2 ARG 66 far 0 87 0 - 8.8-9.7 Violated in 1 structures by 0.01 A. Peak 8545 from cnoeabs.peaks (4.03, 1.87, 33.29 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 61 + HB3 ARG 66 OK 95 95 100 100 3.7-4.4 2.1/8998=90, 8443/1.8=78...(13) HA ALA 79 - HB3 LYS 84 far 0 66 0 - 5.1-11.1 HA THR 30 - HB3 ARG 66 far 0 99 0 - 7.2-8.3 HA3 GLY 44 - HB3 LYS 84 far 0 56 0 - 7.7-15.9 HA ARG 63 - HB3 ARG 66 far 0 100 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 8547 from cnoeabs.peaks (4.01, 1.63, 30.46 ppm; 5.05 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 61 + HG2 ARG 66 OK 99 99 100 100 2.7-5.6 8444/1.8=89, 8443/3.0=80...(15) HA ALA 61 + HG3 ARG 66 OK 99 99 100 100 1.9-4.9 8444=99, 8443/3.0=80...(16) HA ARG 63 - HG2 ARG 66 far 0 83 0 - 7.1-9.9 HA ARG 63 - HG3 ARG 66 far 0 83 0 - 7.4-8.9 HA THR 30 - HG2 ARG 66 far 0 68 0 - 8.4-10.6 HA THR 30 - HG3 ARG 66 far 0 68 0 - 9.6-11.1 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 2 assignments used, quality = 0.99: HB2 GLU 64 + HG3 ARG 66 OK 93 93 100 100 3.3-4.7 1.8/8505=93, 8522/3.9=63...(7) HB2 GLU 64 + HG2 ARG 66 OK 93 93 100 99 2.9-5.2 ~8505=70, 8522/3.9=63...(9) Violated in 0 structures by 0.00 A. Peak 8549 from cnoeabs.peaks (2.52, 1.63, 30.46 ppm; 6.14 A increased from 5.46 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 64 + HG3 ARG 66 OK 100 100 100 100 5.4-6.6 3.0/8505=98, 8521/3.9=67...(5) HG3 GLU 64 - HG2 ARG 66 far 10 100 10 - 4.8-7.6 Violated in 1 structures by 0.02 A. Peak 8550 from cnoeabs.peaks (1.40, 1.63, 30.46 ppm; 5.08 A increased from 4.52 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 61 + HG2 ARG 66 OK 99 99 100 100 3.5-5.5 8998/3.0=90, 8999/3.0=88...(15) QB ALA 61 + HG3 ARG 66 OK 99 99 100 100 2.0-5.2 8998/3.0=90, 8999/3.0=88...(15) Violated in 0 structures by 0.00 A. Peak 8551 from cnoeabs.peaks (1.25, 3.34, 42.96 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.96: QG2 THR 70 + HD3 ARG 66 OK 96 97 100 99 3.0-5.1 8655=92, 8552/1.8=63...(5) QG2 THR 30 - HD3 ARG 66 far 0 60 0 - 6.8-9.4 Violated in 1 structures by 0.01 A. Peak 8552 from cnoeabs.peaks (1.25, 3.19, 42.96 ppm; 5.16 A increased from 4.85 A): 1 out of 7 assignments used, quality = 0.97: QG2 THR 70 + HD2 ARG 66 OK 97 99 100 98 4.2-5.3 8551/1.8=84, 8649/2.9=65...(5) QG2 THR 30 - HD3 ARG 31 poor 20 46 60 71 3.6-7.3 6368/6.0=33, 8656=21...(6) QG2 THR 30 - HD2 ARG 31 poor 16 45 35 - 3.4-7.3 QG2 THR 70 - HD3 ARG 31 far 4 75 5 - 5.7-10.2 QG2 THR 70 - HD2 ARG 31 far 4 74 5 - 5.4-9.9 QG2 THR 30 - HD2 ARG 66 far 0 68 0 - 7.9-9.4 QG2 THR 70 - HD3 ARG 65 far 0 94 0 - 9.4-11.1 Violated in 1 structures by 0.01 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 4.3-4.4 8594=91, 8556/1.8=82...(9) H GLN 83 + HB2 LYS 84 OK 30 59 70 73 4.2-6.3 7203/7212=60...(4) H PHE 74 - HB2 ARG 66 far 0 60 0 - 9.4-11.5 H LEU 41 - HB2 LYS 84 far 0 38 0 - 9.5-16.5 Violated in 0 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 2.0-3.7 5.0=100 H ALA 45 - HB2 LYS 84 far 0 41 0 - 8.1-15.2 H GLY 58 - HB2 ARG 66 far 0 83 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 8555 from cnoeabs.peaks (7.36, 4.58, 55.02 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.65: HE ARG 66 + HA ARG 66 OK 65 68 100 95 4.7-5.2 6.2=49, 8525/3.0=48...(6) H GLU 64 - HA ARG 66 far 0 87 0 - 6.5-6.6 Violated in 3 structures by 0.05 A. Peak 8556 from cnoeabs.peaks (7.50, 1.87, 33.29 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: H HIS 68 + HB3 ARG 66 OK 100 100 100 100 3.1-3.2 8594/1.8=71, 8581/3.0=68...(8) H GLN 83 - HB3 LYS 84 far 3 66 5 - 4.7-6.8 H LEU 41 - HB3 LYS 84 far 0 56 0 - 9.4-17.3 H PHE 74 - HB3 ARG 66 far 0 78 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8557 from cnoeabs.peaks (7.49, 1.63, 30.46 ppm; 5.52 A): 2 out of 3 assignments used, quality = 1.00: H HIS 68 + HG2 ARG 66 OK 98 98 100 100 4.8-5.5 8595=98, 8556/3.0=85...(8) H HIS 68 + HG3 ARG 66 OK 98 98 100 100 4.4-5.8 8595/1.8=89, 8556/3.0=85...(8) H PHE 74 - HG3 ARG 66 far 0 93 0 - 9.6-12.2 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 3 assignments used, quality = 1.00: HE ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.4-3.6 3.9=100 HE ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.1-3.6 3.9=100 H GLY 58 - HG3 ARG 66 far 0 83 0 - 8.6-12.2 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 2.6-2.8 2.9=100 H GLY 58 - HD3 ARG 66 far 0 83 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (8.23, 3.19, 42.96 ppm; 6.50 A): 3 out of 4 assignments used, quality = 0.98: H VAL 67 + HD2 ARG 66 OK 90 90 100 100 6.1-6.9 6913/3.0=87, 6911/3.7=83...(6) H ARG 66 + HD2 ARG 66 OK 60 60 100 100 5.0-6.0 5.9=100 H ARG 66 + HD3 ARG 65 OK 53 54 100 99 4.7-5.8 3.6/2146=94, 4.7/6889=81...(5) H VAL 67 - HD3 ARG 65 poor 12 83 40 36 6.9-8.5 4.6/6905=34 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 = 0.93: QB ALA 61 + HA VAL 67 OK 93 98 100 95 3.3-3.7 9029/3.0=80, 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 1.9-3.3 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 2.1-3.2 7276=95, 8703/1.8=75...(7) HG LEU 17 - HB3 PRO 11 far 0 98 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 8566 from cnoeabs.peaks (1.12, 1.89, 31.60 ppm; 4.92 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.85: HG3 ARG 16 + HB3 PRO 11 OK 85 93 100 92 4.5-4.8 6093/7290=50, 3.0/50=31...(9) HG13 ILE 19 - HB3 PRO 11 far 0 97 0 - 6.0-6.9 QG1 VAL 53 - HB3 PRO 11 far 0 73 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8569 from cnoeabs.peaks (4.58, 1.90, 32.10 ppm; 4.94 A increased from 4.64 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + HB VAL 67 OK 100 100 100 100 4.7-4.7 6910/6918=97...(5) Violated in 0 structures by 0.00 A. Peak 8570 from cnoeabs.peaks (4.58, 0.59, 20.57 ppm; 5.74 A increased from 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 66 + QG1 VAL 67 OK 100 100 100 100 5.5-5.5 8571/2.1=98...(5) Violated in 0 structures by 0.00 A. Peak 8571 from cnoeabs.peaks (4.58, 0.80, 20.29 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 66 + QG2 VAL 67 OK 99 100 100 99 3.8-3.8 6910/6920=90...(5) Violated in 0 structures by 0.00 A. Peak 8572 from cnoeabs.peaks (2.88, 0.80, 20.29 ppm; 6.01 A): 1 out of 2 assignments used, quality = 0.99: HB3 HIS 68 + QG2 VAL 67 OK 99 99 100 100 5.4-5.6 4.0/6927=89, 3.0/8579=70...(10) HB2 HIS 68 - QG2 VAL 67 far 10 99 10 - 6.6-6.7 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 4.6-5.5 4.0/6926=89, 3.0/8577=89...(10) HB2 HIS 68 + QG1 VAL 67 OK 97 97 100 100 5.8-5.9 4.0/6926=89, 3.0/8577=89...(9) HB3 ASP 73 - QG1 VAL 67 far 0 93 0 - 9.2-9.7 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 2.6-3.1 7588=87, 1.8/7589=80...(14) HB2 TYR 60 - QG1 VAL 67 far 0 99 0 - 9.5-9.8 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 3.9-4.0 3.0/6926=82, 8578/2.1=67...(15) 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 4.3-4.4 3.0/6925=97, 8577/2.1=85...(13) 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=99, 8577/2.1=96...(11) Violated in 0 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (4.76, 2.89, 31.45 ppm; 5.13 A increased from 4.83 A): 2 out of 4 assignments used, quality = 0.93: HA LEU 29 + HB2 HIS 68 OK 88 94 100 93 4.3-5.2 6354/8590=73...(4) HA LEU 29 + HB3 HIS 68 OK 46 95 70 70 5.1-6.6 9001/4.6=63, 9002/8603=16 HB THR 70 - HB2 HIS 68 far 0 100 0 - 6.4-6.7 HB THR 70 - HB3 HIS 68 far 0 100 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 8585 from cnoeabs.peaks (4.12, 2.89, 31.45 ppm; 4.88 A): 2 out of 5 assignments used, quality = 1.00: HB THR 30 + HB2 HIS 68 OK 100 100 100 100 3.2-3.6 7667=100, 915/8590=66...(8) HB THR 30 + HB3 HIS 68 OK 98 100 100 98 4.9-5.3 7667/1.8=91, 7673/3.9=40...(6) HA ARG 31 - HB2 HIS 68 far 0 100 0 - 6.7-7.9 HA ARG 31 - HB3 HIS 68 far 0 100 0 - 7.4-9.5 HA LEU 62 - HB3 HIS 68 far 0 83 0 - 9.3-10.3 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 6 assignments used, quality = 1.00: HA THR 30 + HB2 HIS 68 OK 99 100 100 99 2.5-3.5 3.0/7667=72, 3.0/8590=69...(8) HA THR 30 + HB3 HIS 68 OK 99 100 100 99 3.5-5.2 ~7667=51, ~7669=50...(10) HA ALA 61 - HB3 HIS 68 far 0 81 0 - 7.0-8.6 HA ALA 61 - HB2 HIS 68 far 0 81 0 - 7.8-8.1 HA ILE 33 - HB2 HIS 68 far 0 100 0 - 8.8-9.4 HA2 GLY 32 - HB2 HIS 68 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (4.02, 6.81, 119.75 ppm; 6.50 A): 2 out of 4 assignments used, quality = 0.95: HA THR 30 + HD2 HIS 68 OK 93 93 100 100 2.3-4.9 7674=93, 3.0/7673=74...(6) HA ALA 61 + HD2 HIS 68 OK 26 99 90 29 6.4-10.4 8582/6.0=27 HA ILE 33 - HD2 HIS 68 far 0 93 0 - 9.1-10.0 HA2 GLY 32 - HD2 HIS 68 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 8590 from cnoeabs.peaks (8.19, 2.89, 31.45 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: H THR 30 + HB2 HIS 68 OK 99 99 100 100 3.9-4.2 7669=93, 915/7667=62...(10) H THR 30 - HB3 HIS 68 far 10 99 10 - 5.1-5.9 H ARG 66 - HB3 HIS 68 far 0 85 0 - 6.6-8.0 H ARG 66 - HB2 HIS 68 far 0 85 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8592 from cnoeabs.peaks (1.90, 2.89, 31.45 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 67 + HB3 HIS 68 OK 100 100 100 100 4.3-4.9 6925/4.0=86, 8578/3.0=67...(8) HB VAL 67 + HB2 HIS 68 OK 95 100 95 100 5.7-5.9 6925/4.0=86, 8578/3.0=67...(7) HB ILE 33 - HB2 HIS 68 far 0 100 0 - 7.1-8.1 HB ILE 33 - HB3 HIS 68 far 0 100 0 - 8.4-9.8 HB2 GLN 71 - HB2 HIS 68 far 0 85 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8593 from cnoeabs.peaks (1.27, 2.89, 31.45 ppm; 4.00 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.77: QG2 THR 70 + HB2 HIS 68 OK 77 94 100 82 3.7-4.0 7666=50, 7671/3.9=28...(6) QG2 THR 30 - HB2 HIS 68 far 10 99 10 - 4.6-4.9 QG2 THR 70 - HB3 HIS 68 far 9 95 10 - 4.3-5.4 QG2 THR 30 - HB3 HIS 68 far 0 99 0 - 5.9-6.3 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 2.0-2.8 7597=93, 1.8/7598=73...(14) HB2 TYR 60 - HA HIS 68 far 0 100 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 8599 from cnoeabs.peaks (1.91, 5.08, 54.93 ppm; 4.54 A increased from 4.27 A): 2 out of 3 assignments used, quality = 0.97: HB VAL 67 + HA HIS 68 OK 92 92 100 100 4.3-4.4 6925/3.0=79, 2.1/8577=66...(13) HB VAL 69 + HA HIS 68 OK 65 65 100 99 4.7-5.0 2.1/8602=84, 4.0/6936=77...(8) HB ILE 33 - HA HIS 68 far 0 95 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 8600 from cnoeabs.peaks (1.87, 5.08, 54.93 ppm; 5.34 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 66 + HA HIS 68 OK 99 100 100 99 5.3-5.3 8556/3.0=85, ~8594=60...(6) HB2 LEU 29 - HA HIS 68 far 4 87 5 - 5.8-6.6 HG LEU 29 - HA HIS 68 far 4 83 5 - 5.8-6.6 HB3 GLU 64 - HA HIS 68 far 0 97 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 8602 from cnoeabs.peaks (0.97, 5.08, 54.93 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 69 + HA HIS 68 OK 98 99 100 100 3.4-3.7 6943/6936=80, 8631=79...(12) QG1 VAL 69 - HA HIS 68 far 0 96 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 8603 from cnoeabs.peaks (0.97, 2.89, 31.45 ppm; 5.30 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 69 + HB2 HIS 68 OK 100 100 100 100 5.0-5.3 8602/3.0=88, 6943/4.6=79...(14) QG2 VAL 69 + HB3 HIS 68 OK 100 100 100 100 5.4-5.7 8602/3.0=88, 6943/4.6=79...(13) QG1 VAL 69 - HB2 HIS 68 far 0 90 0 - 6.0-6.1 QG1 VAL 69 - HB3 HIS 68 far 0 90 0 - 6.5-7.1 QD1 LEU 29 - HB2 HIS 68 far 0 65 0 - 7.2-8.1 QD1 LEU 29 - HB3 HIS 68 far 0 65 0 - 7.7-9.3 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 = 0.94: QG2 THR 70 + HD2 HIS 68 OK 83 98 90 94 2.5-5.9 8593/3.9=70, 7671=70...(4) QG2 THR 30 + HD2 HIS 68 OK 66 97 75 91 5.0-5.7 3.2/7674=62, 2.1/7673=48...(5) Violated in 0 structures by 0.00 A. Peak 8606 from cnoeabs.peaks (1.25, 4.33, 61.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 70 + HA VAL 69 OK 100 100 100 100 3.4-3.7 8652=100, 6954/6948=78...(9) QG2 THR 30 - HA VAL 69 far 0 73 0 - 5.1-5.5 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 2.3-2.8 8432=84, 8609/3.2=53...(15) 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 100 100 100 100 2.1-2.3 7581=100, 8615/2.1=55...(18) HB2 MET 27 + QG2 VAL 69 OK 22 63 50 71 3.7-4.2 4.3/7581=37, 4.2/7584=27...(6) HB ILE 38 - QG2 VAL 69 far 0 99 0 - 9.4-9.7 HB3 GLU 75 - QG2 VAL 69 far 0 93 0 - 9.8-11.1 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 2.5-2.8 8442=52, 8607/3.2=37...(22) HG3 LYS 26 - QG2 VAL 69 far 0 92 0 - 6.9-9.8 HG LEU 35 - QG2 VAL 69 far 0 63 0 - 8.1-8.5 HG2 LYS 26 - QG2 VAL 69 far 0 92 0 - 8.1-9.9 HB3 LEU 20 - QG2 VAL 69 far 0 83 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 8613 from cnoeabs.peaks (1.39, 0.95, 22.71 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 61 + QG1 VAL 69 OK 100 100 100 100 2.7-3.1 8609/2.1=80, 8432/3.2=49...(19) HG2 LYS 80 + QG2 VAL 81 OK 51 56 100 91 2.5-4.0 7400/3.2=37, 3.0/8877=37...(8) QB ALA 48 - QG2 VAL 81 far 0 46 0 - 6.6-7.0 HG LEU 35 - QG1 VAL 69 far 0 73 0 - 7.0-7.8 HB3 LEU 20 - QG1 VAL 69 far 0 73 0 - 7.4-8.0 HG3 LYS 26 - QG1 VAL 69 far 0 97 0 - 8.7-11.7 HB3 LEU 20 - QG2 VAL 81 far 0 34 0 - 8.9-9.4 QB ALA 61 - QG2 VAL 81 far 0 56 0 - 9.3-9.6 HG2 LYS 26 - QG1 VAL 69 far 0 97 0 - 9.7-11.9 HG2 LYS 80 - QG1 VAL 69 far 0 100 0 - 9.9-11.8 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 1.7-1.8 8340=52, 7582/8615=43...(21) QB ALA 57 - QG2 VAL 81 far 0 55 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 8615 from cnoeabs.peaks (2.09, 0.95, 22.71 ppm; 3.55 A increased from 3.34 A): 1 out of 8 assignments used, quality = 0.99: QE MET 27 + QG1 VAL 69 OK 99 100 100 99 3.2-3.4 7581/2.1=89...(12) HB2 MET 82 - QG2 VAL 81 far 0 56 0 - 5.6-6.8 HB2 LEU 41 - QG2 VAL 81 far 0 38 0 - 7.2-7.8 HB3 GLU 75 - QG1 VAL 69 far 0 78 0 - 7.3-8.5 QE MET 27 - QG2 VAL 81 far 0 55 0 - 7.4-7.8 HB ILE 38 - QG1 VAL 69 far 0 90 0 - 7.5-8.0 HB ILE 38 - QG2 VAL 81 far 0 45 0 - 8.5-9.0 HB3 GLU 75 - QG2 VAL 81 far 0 37 0 - 9.0-9.6 Violated in 0 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 2.6-3.1 8614/2.1=99...(20) 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 3.5-4.0 1.8/8618=82...(11) HA THR 55 - QG2 VAL 69 far 0 81 0 - 5.8-6.3 HA GLN 71 - QG2 VAL 69 far 0 97 0 - 7.0-7.2 HA ARG 65 - QG2 VAL 69 far 0 100 0 - 8.1-8.6 Violated in 3 structures by 0.00 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 2.6-3.0 1.8/8617=66...(10) HA GLU 75 - QG2 VAL 69 far 0 57 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8619 from cnoeabs.peaks (2.88, 0.97, 21.93 ppm; 5.56 A): 3 out of 5 assignments used, quality = 1.00: HB3 HIS 68 + QG2 VAL 69 OK 99 99 100 100 5.4-5.7 3.0/8602=91, 4.6/6943=85...(12) HB2 HIS 68 + QG2 VAL 69 OK 99 99 100 100 5.0-5.3 3.0/8602=91, 4.6/6943=85...(13) HB3 ASP 73 + QG2 VAL 69 OK 97 97 100 100 4.4-4.8 8729/2.1=97, ~8728=89...(16) HB2 CYS 54 - QG2 VAL 69 far 3 65 5 - 6.1-7.2 HE2 LYS 21 - QG2 VAL 69 far 0 60 0 - 10.0-13.3 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 5 assignments used, quality = 1.00: HG3 MET 27 + QG2 VAL 69 OK 100 100 100 100 4.0-5.2 3.3/7581=100, ~8615=68...(10) HG2 MET 27 + QG2 VAL 69 OK 100 100 100 100 2.6-5.0 3.3/7581=100, ~8615=68...(9) HG2 MET 59 - QG2 VAL 69 far 0 98 0 - 6.8-7.3 HG3 GLU 64 - QG2 VAL 69 far 0 81 0 - 8.1-8.6 HG3 GLU 75 - QG2 VAL 69 far 0 63 0 - 9.2-9.6 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 4.1-4.8 8617/2.1=93, ~8618=74...(12) HA GLN 71 + QG1 VAL 69 OK 82 97 100 85 4.5-5.1 7017/8746=55...(3) HA THR 55 - QG1 VAL 69 far 0 81 0 - 6.2-6.5 HA THR 55 - QG2 VAL 81 far 0 38 0 - 6.8-7.2 HB3 SER 86 - QG2 VAL 81 far 0 45 0 - 7.8-14.7 HB2 SER 86 - QG2 VAL 81 far 0 44 0 - 8.4-15.1 HA3 GLY 58 - QG2 VAL 81 far 0 56 0 - 8.8-9.1 HA ARG 65 - QG1 VAL 69 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8622 from cnoeabs.peaks (3.13, 0.95, 22.71 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.97: HB2 ASP 73 + QG1 VAL 69 OK 97 97 100 100 2.5-3.1 8728=99, 1.8/8623=67...(18) HB3 PHE 74 - QG1 VAL 69 far 0 99 0 - 4.8-5.3 HB3 TYR 60 - QG1 VAL 69 far 0 71 0 - 5.9-6.4 HB3 PHE 74 - QG2 VAL 81 far 0 53 0 - 7.5-8.1 HB2 ASP 73 - QG2 VAL 81 far 0 51 0 - 8.6-10.4 HB3 TYR 60 - QG2 VAL 81 far 0 33 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8623 from cnoeabs.peaks (2.89, 0.95, 22.71 ppm; 3.75 A): 1 out of 13 assignments used, quality = 1.00: HB3 ASP 73 + QG1 VAL 69 OK 100 100 100 100 1.9-2.3 8729=99, 1.8/8728=80...(19) HE2 LYS 80 - QG2 VAL 81 poor 9 47 20 - 3.5-6.2 HE3 LYS 80 - QG2 VAL 81 poor 8 31 25 - 4.0-6.7 HG3 MET 42 - QG2 VAL 81 far 0 30 0 - 5.7-7.2 HB2 HIS 68 - QG1 VAL 69 far 0 100 0 - 6.0-6.1 HB2 CYS 54 - QG1 VAL 69 far 0 85 0 - 6.3-7.3 HB3 HIS 68 - QG1 VAL 69 far 0 100 0 - 6.5-7.1 HB2 CYS 54 - QG2 VAL 81 far 0 41 0 - 6.8-7.6 HE3 LYS 37 - QG1 VAL 69 far 0 96 0 - 8.7-12.2 HB3 ASP 73 - QG2 VAL 81 far 0 56 0 - 8.9-9.3 HE2 LYS 80 - QG1 VAL 69 far 0 93 0 - 9.4-12.9 HE2 LYS 21 - QG1 VAL 69 far 0 81 0 - 9.7-13.0 HE3 LYS 80 - QG1 VAL 69 far 0 68 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 8624 from cnoeabs.peaks (2.89, 4.33, 61.49 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASP 73 + HA VAL 69 OK 100 100 100 100 3.7-4.0 8724=96, 1.8/8625=88...(12) HB2 HIS 68 + HA VAL 69 OK 100 100 100 100 4.8-5.1 8593/8652=71, ~6936=55...(17) HB3 HIS 68 - HA VAL 69 far 10 100 10 - 5.2-6.1 HB2 CYS 54 - HA VAL 69 far 0 90 0 - 10.0-11.2 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 3.8-4.5 8654/6948=80...(12) HB3 PHE 74 - HA VAL 69 far 0 97 0 - 8.1-8.8 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 3.4-3.7 8602=99, 6936/6943=88...(12) 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 4.7-5.0 6936/6942=97...(9) 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 3.9-4.4 3.0/8618=94...(14) H GLU 64 - QG2 VAL 69 far 0 96 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 8638 from cnoeabs.peaks (7.24, 0.97, 21.93 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 74 + QG2 VAL 69 OK 100 100 100 100 3.0-4.2 8641/2.1=94...(11) H ALA 61 + QG2 VAL 69 OK 60 60 100 100 4.5-4.8 2.9/8609=90, ~8438=42...(18) HD22 ASN 28 - QG2 VAL 69 far 0 83 0 - 5.2-6.3 H ILE 33 - QG2 VAL 69 far 0 71 0 - 8.1-8.5 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 4 assignments used, quality = 1.00: HZ PHE 74 + QG2 VAL 69 OK 98 98 100 100 4.4-5.4 7565/7581=96, ~8641=77...(11) QD PHE 74 + QG2 VAL 69 OK 96 97 100 99 4.1-5.0 ~8641=77, 8642/2.1=66...(10) QD TYR 60 + QG2 VAL 69 OK 78 95 100 82 5.2-5.6 8642/2.1=32, 4.5/8446=32...(8) H ARG 25 - QG2 VAL 69 far 0 100 0 - 7.9-8.2 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 3.2-3.9 8746=92, 8354/8614=67...(11) H PHE 74 - QG2 VAL 81 far 0 46 0 - 8.5-8.9 H LEU 41 - QG2 VAL 81 far 0 38 0 - 8.8-9.2 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 = 0.94: QE PHE 74 + QG1 VAL 69 OK 94 100 100 94 2.6-3.2 7564/8615=44...(11) QE PHE 74 - QG2 VAL 81 far 0 56 0 - 6.2-7.1 H ILE 33 - QG1 VAL 69 far 0 81 0 - 7.1-8.3 HD22 ASN 28 - QG1 VAL 69 far 0 90 0 - 7.4-8.6 HE ARG 16 - QG2 VAL 81 far 0 48 0 - 8.3-11.1 HE ARG 63 - QG1 VAL 69 far 0 60 0 - 8.4-11.3 HE ARG 63 - QG2 VAL 81 far 0 27 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 8642 from cnoeabs.peaks (7.15, 0.95, 22.71 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.98: QD PHE 74 + QG1 VAL 69 OK 96 100 100 96 2.0-2.8 2.2/8641=68...(15) QD TYR 60 + QG1 VAL 69 OK 46 83 95 59 3.7-4.2 8352/8614=16...(9) HZ PHE 74 - QG1 VAL 69 far 0 100 0 - 4.2-4.6 QD PHE 74 - QG2 VAL 81 far 0 55 0 - 5.9-6.7 QD TYR 60 - QG2 VAL 81 far 0 40 0 - 7.1-7.3 HZ PHE 74 - QG2 VAL 81 far 0 56 0 - 8.1-8.8 HD2 HIS 23 - QG2 VAL 81 far 0 54 0 - 8.4-9.2 H ARG 25 - QG1 VAL 69 far 0 99 0 - 8.9-9.6 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 3.9-4.4 7012/8728=83...(9) H GLU 49 - QG2 VAL 81 far 0 56 0 - 6.5-7.0 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 3.0-3.6 7584=96, 6319/7581=94...(11) Violated in 0 structures by 0.00 A. Peak 8647 from cnoeabs.peaks (8.52, 1.26, 21.66 ppm; 4.68 A increased from 4.40 A): 2 out of 2 assignments used, quality = 0.99: H GLU 72 + QG2 THR 70 OK 97 97 100 100 4.6-4.7 9014/2.1=90, 6968/4.0=68...(6) H GLU 72 + QG2 THR 30 OK 64 80 95 85 4.7-5.3 8714=41, 6968/6960=33...(6) Violated in 0 structures by 0.00 A. Peak 8648 from cnoeabs.peaks (7.83, 1.26, 21.66 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: H ASP 73 + QG2 THR 70 OK 100 100 100 100 4.3-4.4 8947=97, 8739/6954=74...(8) H ASP 73 - QG2 THR 30 far 4 85 5 - 5.3-5.9 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 = 0.99: HE ARG 66 + QG2 THR 70 OK 99 100 100 99 3.0-5.1 8528=91, 2.9/8655=74...(5) HE ARG 66 - QG2 THR 30 far 0 84 0 - 7.4-9.4 H GLY 58 - QG2 THR 70 far 0 89 0 - 8.5-9.2 H GLY 58 - QG2 THR 30 far 0 70 0 - 9.6-10.2 Violated in 0 structures by 0.00 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): 1 out of 6 assignments used, quality = 0.97: HA VAL 69 + QG2 THR 70 OK 97 100 100 97 3.4-3.7 8606=72, 6948/6954=67...(9) HA VAL 69 - QG2 THR 30 far 0 85 0 - 5.1-5.5 HB2 SER 24 - QG2 THR 30 far 0 64 0 - 7.5-7.9 HA GLU 64 - QG2 THR 70 far 0 99 0 - 8.0-9.2 HB2 SER 24 - QG2 THR 70 far 0 83 0 - 9.5-10.4 HA MET 27 - QG2 THR 30 far 0 81 0 - 9.8-10.2 Violated in 0 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 3.0-5.1 8551=97, 1.8/8552=65...(5) HD3 ARG 66 - QG2 THR 30 far 0 84 0 - 6.8-9.4 Violated in 1 structures by 0.00 A. Peak 8656 from cnoeabs.peaks (3.17, 1.26, 21.66 ppm; 5.22 A increased from 4.39 A): 2 out of 8 assignments used, quality = 0.89: HD2 ARG 66 + QG2 THR 70 OK 84 85 100 99 4.2-5.3 1.8/8655=84, 8552=72...(5) HD3 ARG 31 + QG2 THR 30 OK 34 73 60 78 3.6-7.3 6.0/6368=43, 2094/3.2=24...(6) HD2 ARG 31 - QG2 THR 30 poor 16 58 35 78 3.4-7.3 6.0/6368=43, ~2094=21...(6) HD3 ARG 31 - QG2 THR 70 far 5 92 5 - 5.7-10.2 HD2 ARG 31 - QG2 THR 70 far 4 76 5 - 5.4-9.9 HD2 ARG 66 - QG2 THR 30 far 0 66 0 - 7.9-9.4 HD3 ARG 65 - QG2 THR 70 far 0 87 0 - 9.4-11.1 HD3 ARG 63 - QG2 THR 70 far 0 83 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 8660 from cnoeabs.peaks (0.95, 1.26, 21.66 ppm; 4.52 A increased from 4.26 A): 3 out of 4 assignments used, quality = 0.99: QG1 VAL 69 + QG2 THR 70 OK 98 99 100 99 4.0-4.5 6951/6954=80...(7) QG2 VAL 69 + QG2 THR 70 OK 61 68 95 95 4.8-5.2 3.2/8652=73, 4.3/6954=64...(6) QG1 VAL 69 + QG2 THR 30 OK 27 83 95 34 4.3-5.2 4.0/8629=22, 8887/4.0=10 QG2 VAL 69 - QG2 THR 30 far 0 51 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (1.61, 1.26, 21.66 ppm; 4.51 A): 1 out of 18 assignments used, quality = 0.72: HB3 LEU 29 + QG2 THR 30 OK 72 74 100 97 3.6-3.8 3.1/7644=64, 6356/4.0=59...(8) HG3 ARG 66 - QG2 THR 70 far 8 81 10 - 4.9-6.1 HG2 ARG 66 - QG2 THR 70 far 4 85 5 - 3.6-6.2 HG3 ARG 31 - QG2 THR 30 far 4 77 5 - 4.3-6.4 HB3 LEU 29 - QG2 THR 70 far 0 93 0 - 6.3-7.2 HG12 ILE 38 - QG2 THR 30 far 0 78 0 - 6.6-7.1 HG3 ARG 31 - QG2 THR 70 far 0 96 0 - 6.7-9.2 HG2 ARG 66 - QG2 THR 30 far 0 66 0 - 7.5-9.8 HB3 MET 76 - QG2 THR 70 far 0 83 0 - 8.0-8.5 HB3 LEU 35 - QG2 THR 30 far 0 51 0 - 8.1-8.6 HD2 LYS 37 - QG2 THR 30 far 0 64 0 - 8.3-10.0 HG12 ILE 38 - QG2 THR 70 far 0 97 0 - 8.5-9.2 HG LEU 62 - QG2 THR 70 far 0 76 0 - 8.5-9.7 HD3 LYS 37 - QG2 THR 30 far 0 84 0 - 8.7-10.3 HG3 ARG 66 - QG2 THR 30 far 0 62 0 - 8.8-10.1 HG3 LYS 21 - QG2 THR 30 far 0 71 0 - 9.3-12.0 HD2 LYS 21 - QG2 THR 30 far 0 66 0 - 9.4-11.4 HB3 MET 76 - QG2 THR 30 far 0 64 0 - 9.5-10.3 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 = 1.00: QD PHE 74 + HA GLN 71 OK 100 100 100 100 3.5-4.1 2.4/2360=63...(14) HZ PHE 74 - HA GLN 71 far 0 100 0 - 7.7-8.0 QD TYR 60 - HA GLN 71 far 0 83 0 - 8.1-8.8 Violated in 0 structures by 0.00 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 3.8-4.0 7004=99, 7005/3.6=92...(7) 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 3.3-4.0 7721/1.8=92, 8673/3.0=79...(13) HA2 GLY 32 - HB2 GLN 71 far 0 100 0 - 6.7-8.1 HA PHE 74 - HB2 GLN 71 far 0 99 0 - 8.0-8.2 HA THR 30 - HB2 GLN 71 far 0 95 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8673 from cnoeabs.peaks (4.02, 3.83, 59.40 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.90: HA ILE 33 + HA GLN 71 OK 90 90 100 100 3.4-4.0 4.2/8682=65, 7721/3.0=64...(12) HA PHE 74 - HA GLN 71 far 0 97 0 - 5.3-5.5 HA THR 30 - HA GLN 71 far 0 90 0 - 7.8-8.9 HA2 GLY 32 - HA GLN 71 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 8674 from cnoeabs.peaks (4.03, 2.35, 27.83 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 33 + HB3 GLN 71 OK 100 100 100 100 2.0-2.7 7721=99, 8672/1.8=74...(12) HA2 GLY 32 - HB3 GLN 71 far 0 100 0 - 6.0-7.3 HA PHE 74 - HB3 GLN 71 far 0 100 0 - 7.6-7.8 HA THR 30 - HB3 GLN 71 far 0 100 0 - 7.8-9.1 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 7 assignments used, quality = 1.00: HD3 PRO 11 + HB2 PRO 11 OK 90 90 100 100 3.0-3.9 3.0=100 HA ALA 79 + HB VAL 78 OK 88 88 100 100 4.1-4.4 3.0/7107=90, 8851/2.1=85...(11) HA ILE 33 + HG2 GLN 71 OK 69 100 70 99 4.5-5.6 7721/3.0=74, 7720/1.8=65...(7) HA PHE 74 - HB VAL 78 far 0 87 0 - 6.0-6.8 HA PHE 74 - HG2 GLN 71 far 0 100 0 - 6.4-8.5 HA2 GLY 32 - HG2 GLN 71 far 0 98 0 - 8.3-9.7 HA3 GLY 44 - HB2 PRO 11 far 0 65 0 - 8.8-11.3 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 2.5-3.3 2.1/8682=96, 1.8/8681=86...(23) QB ALA 79 - HA GLN 71 far 0 73 0 - 9.6-10.1 Violated in 0 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 2.0-2.4 2.1/8682=92, 1.8/8680=71...(20) QG1 VAL 53 - HA GLN 71 far 0 97 0 - 7.3-7.8 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 2.8-3.3 7728=84, 8677/3.0=49...(23) QD1 LEU 41 - HA GLN 71 far 0 99 0 - 6.1-7.0 QG1 VAL 78 - HA GLN 71 far 0 100 0 - 9.1-9.7 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 4.0-4.3 8681/3.0=86, 2.1/8699=82...(19) QG1 VAL 53 - HB2 GLN 71 far 0 95 0 - 9.7-10.1 Violated in 0 structures by 0.00 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 2.5-3.0 2.1/7729=95, 1.8/7727=93...(17) QG1 VAL 53 - HB3 GLN 71 far 0 95 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8685 from cnoeabs.peaks (0.90, 2.35, 27.83 ppm; 5.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 33 + HB3 GLN 71 OK 99 99 100 100 4.0-4.5 8682/3.0=98, 7729=95...(18) QD1 LEU 41 - HB3 GLN 71 far 0 100 0 - 6.6-7.7 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 7 assignments used, quality = 0.89: QB ALA 79 + HB VAL 78 OK 79 80 100 98 3.9-4.0 2.9/7107=62, 8871=38...(13) QB ALA 15 + HB2 PRO 11 OK 50 56 100 90 2.8-3.6 7274=53, 7276/1.8=48...(5) HB3 ARG 16 - HB2 PRO 11 far 5 53 10 - 3.8-5.4 HG13 ILE 33 - HG2 GLN 71 far 0 68 0 - 4.7-6.1 QB ALA 45 - HB2 PRO 11 far 0 73 0 - 6.4-7.7 QB ALA 45 - HB VAL 78 far 0 71 0 - 7.1-7.7 QB ALA 79 - HG2 GLN 71 far 0 96 0 - 8.9-9.8 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 3.3-4.8 3.0/6992=89, ~2387=70...(13) HA GLU 49 + HB VAL 53 OK 69 71 100 98 5.1-5.5 8123/2.1=76...(7) HA CYS 54 + HB VAL 53 OK 69 69 100 100 4.6-4.8 3.0/6701=83, 8264/2.1=77...(11) HA LYS 37 - HG3 GLN 71 far 0 100 0 - 7.5-9.1 HA LEU 17 - HB VAL 53 far 0 81 0 - 7.9-8.4 HA ARG 16 - HB VAL 53 far 0 94 0 - 8.8-9.6 HB2 SER 46 - HB VAL 53 far 0 54 0 - 9.8-11.1 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 4.0-4.4 7715=96, 3.3/8682=80...(28) Violated in 0 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 = 0.94: QD1 ILE 38 + HA GLN 71 OK 94 95 100 100 2.8-3.6 7906=86, 8753/2359=57...(12) QD1 LEU 35 - HA GLN 71 far 0 98 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 8699 from cnoeabs.peaks (0.89, 1.88, 27.83 ppm; 5.38 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.85: QD1 ILE 33 + HB2 GLN 71 OK 85 85 100 100 4.9-5.1 7729/1.8=82...(18) QD1 LEU 41 - HB2 GLN 71 far 0 99 0 - 7.2-7.9 QD2 LEU 41 - HB2 GLN 71 far 0 85 0 - 8.7-9.8 Violated in 0 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 2.2-4.0 8709/3.5=79, 8705/3.5=78...(14) QD1 ILE 38 - HB VAL 53 far 0 94 0 - 7.4-7.8 QD1 LEU 35 - HB VAL 53 far 0 64 0 - 8.2-8.6 QD1 LEU 35 - HG3 GLN 71 far 0 73 0 - 8.3-9.6 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 2.1-4.1 8705/3.5=68, 8709/3.5=65...(15) QD1 ILE 38 + HB VAL 78 OK 86 86 100 100 4.4-5.1 8860/2.1=65...(12) QD1 LEU 35 - HG2 GLN 71 far 0 90 0 - 8.3-10.0 QD1 LEU 35 - HB VAL 78 far 0 74 0 - 10.0-10.8 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 2 assignments used, quality = 1.00: QB ALA 15 + HB2 PRO 11 OK 100 100 100 100 2.8-3.6 7274=94, 8565/1.8=68...(5) HG13 ILE 33 - HG2 GLN 71 far 0 90 0 - 4.7-6.1 Violated in 1 structures by 0.00 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 2.0-2.9 8772=86, 1.8/8771=72...(8) HG3 MET 76 + HA GLU 72 OK 36 73 75 65 4.7-6.0 3.0/9015=52, 4.9/7052=25 HB3 ASN 34 - HA GLU 72 far 0 60 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (4.13, 3.94, 60.14 ppm; 4.88 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 73 + HA GLU 72 OK 98 98 100 100 4.7-4.8 3.6/7019=54, ~7005=47...(11) HB THR 30 - HA GLU 72 far 0 98 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8718 from cnoeabs.peaks (0.99, 3.94, 60.14 ppm; 4.52 A increased from 4.02 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 19 + HA ARG 16 OK 90 90 100 100 4.5-5.0 2.1/334=78, 349/7394=77...(12) QG1 VAL 50 + HA ARG 16 OK 90 91 100 99 4.3-4.5 2.1/8153=70, 8151=53...(9) HG13 ILE 38 - HA GLU 72 far 0 100 0 - 7.5-8.0 QG2 VAL 69 - HA GLU 72 far 0 83 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8719 from cnoeabs.peaks (0.89, 3.94, 60.14 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.91: QD1 ILE 19 + HA ARG 16 OK 91 91 100 100 1.8-2.0 7394=100, 2.1/2490=73...(15) QD1 LEU 41 - HA GLU 72 far 0 97 0 - 5.7-6.3 QD1 ILE 33 - HA GLU 72 far 0 81 0 - 6.7-6.9 QD2 LEU 41 - HA GLU 72 far 0 89 0 - 6.8-8.1 QG1 VAL 78 - HA ARG 16 far 0 68 0 - 9.0-9.9 QG1 VAL 78 - HA GLU 72 far 0 81 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (3.76, 3.14, 40.20 ppm; 4.97 A increased from 4.42 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 57 + HB2 ASP 73 OK 100 100 100 100 2.6-4.9 8721/1.8=95, ~8733=72...(8) HA LEU 35 + HB3 PHE 74 OK 67 98 100 68 4.4-4.9 7892/7893=45...(5) HA ALA 57 - HB3 PHE 74 far 0 99 0 - 6.0-6.4 HA ARG 36 - HB3 PHE 74 far 0 92 0 - 8.8-9.2 Violated in 0 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 3.2-3.7 8330=92, 2.1/8733=76...(14) HA LEU 35 - HB3 ASP 73 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (3.77, 4.12, 57.99 ppm; 4.64 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.92: HA ALA 57 + HA ASP 73 OK 92 92 100 100 4.0-4.5 8346=69, 8330/3.0=66...(12) HA ALA 57 - HA LEU 62 far 0 76 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (4.33, 3.14, 40.20 ppm; 5.48 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 69 + HB2 ASP 73 OK 100 100 100 100 3.8-4.5 8625=98, 6948/8654=94...(13) HA VAL 69 - HB3 PHE 74 far 0 98 0 - 8.1-8.8 HB2 SER 24 - HB3 PHE 74 far 0 68 0 - 8.2-9.4 HA GLU 64 - HB2 ASP 73 far 0 100 0 - 9.7-10.5 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 3.7-4.0 8625/1.8=89, 3.2/8623=88...(12) HB2 SER 24 - HB3 ASP 73 far 0 78 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8725 from cnoeabs.peaks (1.64, 3.13, 40.31 ppm; 4.80 A): 3 out of 14 assignments used, quality = 0.94: HG12 ILE 38 + HB3 PHE 74 OK 73 73 100 100 1.9-2.2 2.1/8731=93, ~8753=70...(20) QB ALA 77 + HB3 PHE 74 OK 72 73 100 99 4.2-4.6 2579/3.0=64, 8750/1.8=44...(10) HB3 MET 76 + HB2 ASP 73 OK 21 89 30 80 5.1-6.0 2539/3.0=61, ~2530=48 QB ALA 77 - HB2 ASP 73 poor 18 70 25 - 4.9-6.4 HB3 LYS 37 - HB3 PHE 74 far 0 81 0 - 6.5-7.1 HB3 MET 76 - HB3 PHE 74 far 0 92 0 - 6.6-7.0 HG3 ARG 66 - HB2 ASP 73 far 0 90 0 - 6.7-9.3 HG LEU 20 - HB3 PHE 74 far 0 78 0 - 7.2-8.0 HG2 ARG 66 - HB2 ASP 73 far 0 87 0 - 7.6-10.0 HG LEU 62 - HB2 ASP 73 far 0 93 0 - 7.8-9.9 HG12 ILE 38 - HB2 ASP 73 far 0 70 0 - 8.1-8.4 HB2 LYS 37 - HB3 PHE 74 far 0 73 0 - 8.1-8.7 HD2 LYS 21 - HB3 PHE 74 far 0 90 0 - 9.2-11.3 HD3 LYS 21 - HB3 PHE 74 far 0 90 0 - 9.6-12.8 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 7 assignments used, quality = 1.00: QG2 THR 70 + HB2 ASP 73 OK 98 99 100 99 3.6-5.3 6954/8654=88...(5) QG2 VAL 78 + HB3 PHE 74 OK 85 87 100 98 3.7-4.4 8860/8731=68...(8) QG2 THR 30 - HB2 ASP 73 far 12 81 15 - 5.7-7.4 QG2 THR 30 - HB3 PHE 74 far 0 85 0 - 6.7-7.4 QG2 VAL 78 - HB2 ASP 73 far 0 83 0 - 8.0-8.9 QG2 THR 70 - HB3 PHE 74 far 0 100 0 - 8.0-8.4 HG2 LYS 37 - HB3 PHE 74 far 0 90 0 - 8.0-8.6 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 4.1-4.5 8254/2.4=84, 8240/3.0=71...(12) HB2 LEU 35 - HB3 PHE 74 far 0 96 0 - 7.2-7.7 QG1 VAL 53 - HB2 ASP 73 far 0 81 0 - 7.4-8.5 QG2 VAL 50 - HB3 PHE 74 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (0.96, 3.13, 40.31 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.98: QG1 VAL 69 + HB2 ASP 73 OK 98 99 100 100 2.5-3.1 8622=95, 8623/1.8=66...(18) QG2 VAL 69 - HB2 ASP 73 far 0 83 0 - 4.7-5.5 QG1 VAL 69 - HB3 PHE 74 far 0 100 0 - 4.8-5.3 QG2 VAL 69 - HB3 PHE 74 far 0 87 0 - 7.0-7.6 QG2 VAL 81 - HB3 PHE 74 far 0 89 0 - 7.5-8.1 QG2 VAL 81 - HB2 ASP 73 far 0 85 0 - 8.6-10.4 QG1 VAL 81 - HB3 PHE 74 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (0.96, 2.89, 40.20 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 69 + HB3 ASP 73 OK 99 99 100 100 1.9-2.3 8623=99, 8728/1.8=80...(19) QG2 VAL 69 - HB3 ASP 73 far 0 93 0 - 4.4-4.8 QG2 VAL 81 - HB3 ASP 73 far 0 81 0 - 8.9-9.3 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 1.9-2.2 7887/1.8=81, 7863/2.4=77...(25) QD2 LEU 20 + HB3 PHE 74 OK 86 100 100 86 4.1-4.7 7414/4.4=48, 7415/2.4=28...(9) QG2 ILE 38 - HB2 ASP 73 far 0 98 0 - 7.2-7.8 QD2 LEU 20 - HB2 ASP 73 far 0 98 0 - 8.6-9.4 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 1.9-2.3 7904=91, 7903/1.8=73...(27) QD1 ILE 38 - HB2 ASP 73 far 0 96 0 - 6.4-7.0 QG1 VAL 67 - HB2 ASP 73 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (0.42, 3.13, 40.31 ppm; 4.34 A increased from 4.09 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 57 + HB3 PHE 74 OK 97 97 100 100 4.0-4.3 8749/3.0=83, 8354/3.8=48...(13) QB ALA 57 + HB2 ASP 73 OK 95 95 100 100 3.1-4.5 8335/1.8=84...(12) 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 2.5-3.2 8335=97, 2.1/8721=65...(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 4.4-4.7 2.1/8722=97, 8335/3.0=95...(10) QB ALA 57 - HA LEU 62 far 0 86 0 - 8.4-8.7 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 = 0.93: QD TYR 60 + HA ASP 73 OK 93 100 100 93 3.3-4.1 8349/8722=43...(9) QD PHE 74 - HA ASP 73 far 0 73 0 - 5.7-6.3 QD TYR 60 - HA LEU 62 far 0 88 0 - 7.7-7.8 HZ PHE 74 - HA ASP 73 far 0 76 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8737 from cnoeabs.peaks (8.01, 4.12, 57.99 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.99: H ALA 77 + HA ASP 73 OK 99 99 100 100 4.4-4.5 7071=99, 7075/7053=78...(8) H TYR 60 - HA ASP 73 far 4 71 5 - 5.4-6.5 H TYR 60 - HA LEU 62 far 0 56 0 - 6.7-6.7 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 98 100 100 98 3.7-4.1 8736/3.0=68...(10) QD PHE 74 + HB3 ASP 73 OK 62 65 100 95 3.4-4.5 2.4/8948=67, 4.5/7023=50...(8) HZ PHE 74 - HB3 ASP 73 far 0 68 0 - 7.0-7.6 Violated in 0 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 2.7-3.8 8654=99, 8658/1.8=78...(10) H THR 70 - HB3 PHE 74 far 0 97 0 - 7.1-8.1 Violated in 0 structures by 0.00 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 2.5-3.7 8658=99, 8654/1.8=89...(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 = 0.71: H GLU 75 + HA ASP 73 OK 71 73 100 97 4.7-5.0 4.6/7053=65, 7037/3.6=64...(4) H VAL 78 - HA ASP 73 far 0 100 0 - 7.0-7.2 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 2.1-2.5 8341=86, 8337/2462=41...(14) QB ALA 57 - HA THR 30 far 0 97 0 - 8.4-9.0 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 4.8-5.1 2579/3.0=76, ~7072=46...(10) HG12 ILE 38 + HB2 PHE 74 OK 60 60 100 100 2.8-3.1 2.1/8753=96, 1.8/8751=87...(18) HB3 MET 76 - HB2 PHE 74 far 0 83 0 - 6.4-6.9 HB3 LYS 37 - HB2 PHE 74 far 0 90 0 - 7.2-7.8 HG LEU 20 - HB2 PHE 74 far 0 65 0 - 8.5-9.2 HB2 LYS 37 - HB2 PHE 74 far 0 85 0 - 8.8-9.5 HD2 LYS 21 - HB2 PHE 74 far 0 81 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 8751 from cnoeabs.peaks (0.98, 2.76, 40.31 ppm; 4.64 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.99: HG13 ILE 38 + HB2 PHE 74 OK 99 99 100 100 4.3-4.5 2.1/8753=91, 7894=80...(19) QG2 VAL 69 - HB2 PHE 74 far 0 97 0 - 6.0-6.6 QD1 LEU 29 - HB2 PHE 74 far 0 95 0 - 6.6-7.0 QG1 VAL 50 - HB2 PHE 74 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (0.76, 2.76, 40.31 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 38 + HB2 PHE 74 OK 99 99 100 100 3.4-3.7 7887=98, 7863/2.4=72...(21) QD2 LEU 20 - HB2 PHE 74 far 0 100 0 - 5.2-5.6 QD1 LEU 17 - HB2 PHE 74 far 0 76 0 - 7.7-8.1 Violated in 0 structures by 0.00 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 2.5-2.9 7903=91, 7904/1.8=67...(21) QD1 LEU 35 - HB2 PHE 74 far 0 97 0 - 6.4-6.9 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 3.5-3.8 8749/3.0=99...(13) 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 = 0.88: QG1 VAL 53 + QD PHE 74 OK 71 71 100 100 2.3-2.7 8254=68, 2.1/8247=60...(18) QD2 LEU 29 + QD PHE 74 OK 57 60 100 96 3.2-3.5 7612/2.2=57, ~7614=50...(10) HB2 LEU 35 - QD PHE 74 far 0 99 0 - 6.7-7.2 QG2 VAL 50 - QD PHE 74 far 0 100 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 8756 from cnoeabs.peaks (0.91, 7.15, 131.36 ppm; 4.97 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 33 + QD PHE 74 OK 99 99 100 100 1.9-2.2 7706=98, 8758/2.2=78...(13) QD1 LEU 41 + QD PHE 74 OK 28 89 50 62 5.2-6.1 7897/7868=41...(4) QG1 VAL 78 - QD PHE 74 far 0 99 0 - 5.6-6.4 QG2 VAL 81 - QD PHE 74 far 0 68 0 - 5.9-6.7 QD1 LEU 62 - QD PHE 74 far 0 68 0 - 9.0-9.8 QD1 ILE 19 - QD PHE 74 far 0 71 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (0.76, 7.15, 131.36 ppm; 5.07 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 20 + QD PHE 74 OK 98 98 100 100 2.5-3.2 7414/2.2=92...(15) QG2 ILE 38 + QD PHE 74 OK 97 97 100 100 1.9-2.0 8752/2.4=90, 7863=89...(27) QD1 LEU 17 - QD PHE 74 far 0 85 0 - 6.0-6.5 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 = 0.98: QD1 ILE 33 + QE PHE 74 OK 98 99 100 100 2.5-3.1 7706/2.2=95...(11) QG2 VAL 81 - QE PHE 74 far 0 73 0 - 6.2-7.1 QD1 LEU 41 - QE PHE 74 far 0 85 0 - 6.8-7.8 QG1 VAL 78 - QE PHE 74 far 0 99 0 - 6.8-7.7 QD1 ILE 19 - QE PHE 74 far 0 65 0 - 8.2-8.5 QD1 LEU 62 - QE PHE 74 far 0 63 0 - 8.3-9.3 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 78 100 100 2.6-3.4 7565=78, 7564/2.2=78...(13) HB3 LYS 26 - HZ PHE 74 far 0 73 0 - 9.7-11.3 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 1.9-2.2 7414=96, 7438/7804=70...(11) QG2 ILE 38 + QE PHE 74 OK 95 95 100 100 3.2-4.0 7863/2.2=94...(11) QD1 LEU 17 + QE PHE 74 OK 62 90 100 68 5.6-6.2 7329/7804=59...(3) HG3 LYS 51 - QE PHE 74 far 0 97 0 - 8.4-10.5 HG2 LYS 51 - QE PHE 74 far 0 96 0 - 8.5-9.9 QD1 ILE 22 - QE PHE 74 far 0 99 0 - 9.1-9.6 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 2.8-3.2 8353=100, 7582/7564=98...(13) QG2 ILE 22 - QE PHE 74 far 0 63 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 8762 from cnoeabs.peaks (1.05, 7.24, 131.30 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 29 + QE PHE 74 OK 97 97 100 100 1.9-2.0 7612=97, 2.1/7614=82...(13) QG2 VAL 50 - QE PHE 74 far 0 85 0 - 6.1-6.9 HB2 LEU 35 - QE PHE 74 far 0 95 0 - 6.4-7.2 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 5 assignments used, quality = 0.97: QD1 LEU 29 + HZ PHE 74 OK 89 90 100 99 3.9-4.6 7614/2.2=62, ~7612=60...(12) QD2 LEU 29 + HZ PHE 74 OK 69 71 100 98 2.6-3.4 7612/2.2=65, ~7614=46...(12) QG1 VAL 50 - HZ PHE 74 far 0 81 0 - 5.5-6.5 HG13 ILE 38 - HZ PHE 74 far 0 76 0 - 7.3-8.1 QG2 ILE 19 - HZ PHE 74 far 0 90 0 - 7.5-8.5 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 4.2-4.6 8641/2.2=97...(11) QG2 VAL 81 - HZ PHE 74 far 0 100 0 - 8.1-8.8 QG1 VAL 81 - HZ PHE 74 far 0 87 0 - 9.3-10.2 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 2.7-4.0 7414/2.2=100...(10) QG2 ILE 38 + HZ PHE 74 OK 99 99 100 100 4.8-5.7 7863/3.8=96, 8752/5.8=74...(8) QD1 LEU 17 + HZ PHE 74 OK 43 76 95 59 6.1-7.2 7329/7805=29...(3) HG3 LYS 51 - HZ PHE 74 far 0 100 0 - 9.0-11.6 HG2 LYS 51 - HZ PHE 74 far 0 100 0 - 9.2-10.9 QD1 ILE 22 - HZ PHE 74 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8767 from cnoeabs.peaks (1.95, 3.13, 40.31 ppm; 6.18 A): 4 out of 12 assignments used, quality = 1.00: HG2 GLU 75 + HB3 PHE 74 OK 95 97 100 99 4.0-6.3 8774/7040=88...(3) HB VAL 69 + HB2 ASP 73 OK 94 94 100 100 5.3-6.1 2.1/8728=100, ~8623=94...(10) HB2 GLU 75 + HB3 PHE 74 OK 83 85 100 98 4.5-5.7 4.0/7040=92...(5) HB VAL 69 + HB3 PHE 74 OK 46 97 55 87 6.5-7.8 ~8642=60, 8884/4.4=36...(4) HG2 GLU 75 - HB2 ASP 73 far 14 94 15 - 6.1-8.4 QE MET 59 - HB2 ASP 73 far 0 85 0 - 7.9-10.2 HB2 GLU 75 - HB2 ASP 73 far 0 81 0 - 8.0-9.1 HB3 ARG 63 - HB2 ASP 73 far 0 70 0 - 9.0-11.5 HB3 LYS 80 - HB2 ASP 73 far 0 96 0 - 9.2-11.1 HB VAL 81 - HB3 PHE 74 far 0 83 0 - 9.3-9.7 HB3 ARG 36 - HB3 PHE 74 far 0 63 0 - 9.5-10.0 HB3 LYS 80 - HB3 PHE 74 far 0 98 0 - 9.5-10.0 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 3.3-3.7 2.1/8749=99, 8342=95...(12) HA GLU 75 + HA PHE 74 OK 78 78 100 100 4.8-4.9 3.6/7055=65, ~7037=44...(14) HA LEU 35 - HA PHE 74 far 0 100 0 - 7.0-7.4 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 4.5-4.9 7101=99, 7107/2489=95...(12) 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 2 assignments used, quality = 0.97: HA GLU 72 + HG2 GLU 75 OK 97 99 100 98 2.2-4.4 8772/1.8=68...(8) HA LYS 37 - HG2 GLU 75 far 0 100 0 - 6.9-10.3 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 2 assignments used, quality = 0.98: HA GLU 72 + HG3 GLU 75 OK 98 99 100 99 2.0-2.9 7034/7048=71, 8715=69...(8) HA LYS 37 - HG3 GLU 75 far 0 96 0 - 8.5-10.0 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 2.4-3.6 7048/1.8=92, 7046/3.0=71...(13) H VAL 78 - HG2 GLU 75 far 0 83 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 8775 from cnoeabs.peaks (2.82, 1.97, 28.82 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.96: HB3 ASP 18 + HG12 ILE 19 OK 93 93 100 100 4.6-4.7 1.8/7356=93, 323/351=70...(7) HE2 LYS 37 + HB2 GLU 75 OK 33 95 100 35 2.4-5.1 7834/357=14, 1.8/512=12...(6) HB3 ASP 18 - HB2 GLU 14 poor 10 81 55 23 4.7-6.3 318/7280=12, 7355=6, 8170/8150=5 Violated in 0 structures by 0.00 A. Peak 8778 from cnoeabs.peaks (0.89, 3.73, 60.58 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 41 + HA GLU 75 OK 98 99 100 99 1.9-2.4 7978=62, 7897/8779=46...(16) QD2 LEU 41 + HA GLU 75 OK 24 83 35 81 3.7-4.8 2.1/7978=54, 3.1/2484=21...(7) QG1 VAL 78 - HA GLU 75 far 0 87 0 - 4.5-4.8 QD1 ILE 33 - HA GLU 75 far 0 87 0 - 6.8-7.5 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 1.9-2.5 8777/3.0=62...(16) QD1 LEU 35 - HA GLU 75 far 0 76 0 - 8.9-9.6 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 HG12 ILE 33 - HB3 GLU 75 far 0 99 0 - 6.2-8.5 QG1 VAL 53 - HG2 ARG 16 far 0 34 0 - 6.4-8.0 QG1 VAL 53 - HB3 GLU 75 far 0 65 0 - 6.8-7.6 HG13 ILE 19 - HG2 ARG 16 far 0 54 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 8781 from cnoeabs.peaks (0.57, 1.96, 37.45 ppm; 4.40 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 38 + HG2 GLU 75 OK 99 99 100 100 2.0-4.3 8783/1.8=85...(14) Violated in 0 structures by 0.00 A. Peak 8782 from cnoeabs.peaks (0.89, 2.57, 37.45 ppm; 4.63 A increased from 4.36 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 41 + HG3 GLU 75 OK 99 99 100 100 4.1-4.5 7976=97, 7985/1.8=86...(8) QD2 LEU 41 - HG3 GLU 75 far 0 83 0 - 5.3-6.6 QD1 ILE 33 - HG3 GLU 75 far 0 87 0 - 6.0-6.9 QG1 VAL 78 - HG3 GLU 75 far 0 87 0 - 7.2-7.8 Violated in 0 structures by 0.00 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 2.4-3.6 8781/1.8=67, 7902=63...(13) QD1 LEU 35 - HG3 GLU 75 far 0 68 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 8784 from cnoeabs.peaks (2.23, 2.57, 37.45 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.95: HG2 GLN 71 + HG3 GLU 75 OK 93 100 100 93 2.3-4.8 1.8/9008=71, ~9007=46...(7) HG2 GLU 72 + HG3 GLU 75 OK 22 87 55 47 4.1-6.1 3.9/8772=46 HB VAL 78 - HG3 GLU 75 far 0 100 0 - 6.4-7.1 HG2 GLU 40 - HG3 GLU 75 far 0 71 0 - 9.0-13.6 HB2 GLU 40 - HG3 GLU 75 far 0 71 0 - 9.6-11.8 Violated in 0 structures by 0.00 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 2.4-3.7 2.1/2489=75, 8836=55...(12) HG2 LYS 37 - HA GLU 75 far 0 100 0 - 6.2-7.5 QG2 THR 30 - HA GLU 75 far 0 100 0 - 9.0-9.7 QG2 THR 70 - HA GLU 75 far 0 89 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (0.90, 1.96, 37.45 ppm; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 41 + HG2 GLU 75 OK 99 100 100 99 2.8-4.1 7985=76, 7976/1.8=67...(11) QG1 VAL 78 - HG2 GLU 75 far 0 99 0 - 6.4-7.7 QD1 ILE 33 - HG2 GLU 75 far 0 99 0 - 6.5-8.2 Violated in 0 structures by 0.00 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 3.4-4.1 8827/7077=97...(6) 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 4.3-4.8 8827/7078=91...(4) 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 = 0.86: QD TYR 60 + QE MET 76 OK 86 99 100 86 3.3-4.4 2.2/8793=80...(3) QD PHE 74 - QE MET 76 far 0 90 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 8793 from cnoeabs.peaks (6.60, 1.79, 16.27 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 60 + QE MET 76 OK 97 99 100 98 2.3-3.5 2.2/8792=64, 8405=64...(7) Violated in 0 structures by 0.00 A. Peak 8797 from cnoeabs.peaks (2.05, 1.79, 16.27 ppm; 3.52 A increased from 3.31 A): 1 out of 3 assignments used, quality = 0.44: HB2 LYS 80 + QE MET 76 OK 44 100 100 44 3.2-3.4 3.0/2565=15...(5) HG3 GLU 56 - QE MET 76 far 0 99 0 - 5.9-6.3 HB2 GLU 72 - QE MET 76 far 0 100 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 8804 from cnoeabs.peaks (2.25, 4.20, 55.39 ppm; 4.75 A increased from 4.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 56 + HA ALA 77 OK 100 100 100 100 4.5-4.7 8317/2.1=93, 1.8/8309=78...(16) HB VAL 78 - HA ALA 77 far 0 83 0 - 5.8-5.9 HB3 MET 42 - HA ALA 77 far 0 68 0 - 8.6-11.9 Violated in 0 structures by 0.00 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 2.8-3.1 8337=100, 2.1/8331=62...(17) Violated in 0 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (0.95, 1.67, 20.50 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 81 + QB ALA 77 OK 99 99 100 100 2.7-3.2 8904=96, 8905/8220=64...(16) QG1 VAL 69 + QB ALA 77 OK 21 99 25 86 4.6-5.0 8614/8337=69...(6) QG1 VAL 81 - QB ALA 77 far 0 93 0 - 4.9-5.2 QG2 VAL 69 - QB ALA 77 far 0 65 0 - 6.1-6.4 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 2.4-2.6 8228=100, 2.1/8220=58...(19) QG2 VAL 50 - QB ALA 77 far 0 78 0 - 7.0-7.5 HG12 ILE 33 - QB ALA 77 far 0 76 0 - 7.6-8.3 HB2 LEU 35 - QB ALA 77 far 0 63 0 - 9.7-10.3 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 2.9-3.3 8220=90, 2.1/8228=86...(20) QG2 THR 55 - QB ALA 77 far 0 76 0 - 5.7-6.0 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 3.2-3.4 8857/8228=75...(14) QG2 THR 70 - QB ALA 77 far 0 63 0 - 8.2-8.5 HD2 LYS 51 - QB ALA 77 far 0 95 0 - 8.3-11.4 QG2 THR 30 - QB ALA 77 far 0 98 0 - 8.3-8.8 HD3 LYS 51 - QB ALA 77 far 0 96 0 - 8.4-11.0 HG2 LYS 37 - QB ALA 77 far 0 96 0 - 10.0-11.0 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 4 assignments used, quality = 0.25: HG2 LYS 80 + QB ALA 77 OK 25 65 40 96 4.8-6.3 ~2646=43, ~2634=41...(11) QB ALA 61 - QB ALA 77 far 0 76 0 - 6.6-6.7 HB3 LEU 20 - QB ALA 77 far 0 100 0 - 7.3-7.8 QB ALA 48 - QB ALA 77 far 0 97 0 - 9.3-9.8 Violated in 20 structures by 1.11 A. Peak 8811 from cnoeabs.peaks (1.81, 1.67, 20.50 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.71: HB3 GLU 56 + QB ALA 77 OK 71 71 100 100 1.9-2.2 8318=70, 3.0/8317=53...(21) QE MET 76 - QB ALA 77 far 0 65 0 - 4.8-5.0 HG2 ARG 63 - QB ALA 77 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (1.92, 1.67, 20.50 ppm; 3.60 A): 2 out of 9 assignments used, quality = 1.00: HB2 GLU 56 + QB ALA 77 OK 100 100 100 100 1.9-1.9 1.8/8318=74, 8319=59...(22) HB3 LYS 80 + QB ALA 77 OK 57 81 75 95 4.0-4.3 2646/2.1=45, 3.0/8810=42...(13) HB VAL 81 - QB ALA 77 far 0 97 0 - 4.4-4.9 QE MET 42 - QB ALA 77 far 0 93 0 - 4.9-5.2 HB2 MET 59 - QB ALA 77 far 0 81 0 - 6.8-7.1 QE MET 59 - QB ALA 77 far 0 95 0 - 7.1-7.3 HB VAL 69 - QB ALA 77 far 0 85 0 - 7.1-7.9 QE MET 82 - QB ALA 77 far 0 100 0 - 7.9-8.3 HB ILE 33 - QB ALA 77 far 0 81 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8813 from cnoeabs.peaks (2.05, 1.67, 20.50 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.96: HG3 GLU 56 + QB ALA 77 OK 96 96 100 100 3.0-3.3 1.8/8317=88, 3.0/8318=76...(20) HB2 LYS 80 - QB ALA 77 far 0 100 0 - 5.2-5.6 HG LEU 41 - QB ALA 77 far 0 96 0 - 7.4-8.5 HB2 GLU 72 - QB ALA 77 far 0 100 0 - 8.3-8.9 HB3 MET 27 - QB ALA 77 far 0 76 0 - 8.9-9.3 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 3.6-3.8 8317=97, 1.8/8813=77...(22) HB VAL 78 + QB ALA 77 OK 90 90 100 100 4.5-4.9 2.1/8809=72...(9) HB3 MET 42 - QB ALA 77 far 0 57 0 - 6.7-9.3 HG2 GLN 71 - QB ALA 77 far 0 96 0 - 7.6-9.3 HG3 GLU 49 - QB ALA 77 far 0 71 0 - 7.8-10.2 HB VAL 50 - QB ALA 77 far 0 76 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 8815 from cnoeabs.peaks (2.47, 1.67, 20.50 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 53 + QB ALA 77 OK 100 100 100 100 4.3-4.7 2.1/8228=100, 8211=100...(12) HG2 MET 82 - QB ALA 77 far 0 97 0 - 6.4-7.6 HB2 GLU 49 - QB ALA 77 far 0 98 0 - 7.2-7.8 HG3 GLN 71 - QB ALA 77 far 0 100 0 - 7.5-9.3 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 = 0.99: HA VAL 78 + QB ALA 77 OK 96 96 100 100 3.8-3.8 4.9=100 HA VAL 50 + QB ALA 77 OK 73 100 75 98 6.2-6.7 1775/8211=79...(5) HD3 PRO 43 - QB ALA 77 far 0 99 0 - 9.6-10.3 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 2.1-2.7 8206=100, 3.2/8228=58...(21) Violated in 0 structures by 0.00 A. Peak 8818 from cnoeabs.peaks (3.76, 1.67, 20.50 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 57 + QB ALA 77 OK 100 100 100 100 2.9-3.1 8331=100, 2.1/8337=75...(16) HA GLU 75 - QB ALA 77 far 0 57 0 - 4.8-4.9 HA VAL 81 - QB ALA 77 far 0 76 0 - 5.8-6.2 HA LEU 35 - QB ALA 77 far 0 100 0 - 7.6-8.1 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 3 assignments used, quality = 1.00: HA GLU 56 + QB ALA 77 OK 100 100 100 100 3.9-4.1 8312=99, 3.0/8318=97...(16) HA2 GLY 52 + QB ALA 77 OK 87 100 90 97 5.8-6.4 8199/8206=67...(6) HA LEU 20 - QB ALA 77 far 0 93 0 - 7.7-8.2 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 2.4-2.6 8327=97, 2.9/8337=68...(22) H VAL 81 + QB ALA 77 OK 51 95 55 97 4.3-4.8 7151/8904=56...(12) H MET 82 - QB ALA 77 far 0 57 0 - 5.9-6.3 H GLU 40 - QB ALA 77 far 0 76 0 - 9.1-9.5 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 - 9.4-13.8 Violated in 20 structures by 6.69 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 2.0-2.2 8406=100, 8398/2.1=77...(13) Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (7.17, 1.67, 20.50 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: QD TYR 60 + QB ALA 77 OK 100 100 100 100 4.0-4.2 2.2/8406=80...(14) QD PHE 74 + QB ALA 77 OK 79 81 100 98 3.0-3.9 8254/8228=69...(11) HZ PHE 74 - QB ALA 77 far 0 83 0 - 5.6-6.2 HD2 HIS 23 - QB ALA 77 far 0 97 0 - 8.7-9.5 H LYS 37 - QB ALA 77 far 0 81 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8824 from cnoeabs.peaks (7.17, 4.20, 55.39 ppm; 5.71 A increased from 5.37 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 60 + HA ALA 77 OK 100 100 100 100 5.4-5.5 2.2/8825=100, ~8406=83...(9) QD PHE 74 - HA ALA 77 poor 16 81 20 - 6.0-6.9 HZ PHE 74 - HA ALA 77 far 0 83 0 - 9.1-9.8 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 = 0.99: QE TYR 60 + HA ALA 77 OK 99 99 100 100 3.2-3.4 8398=93, 8406/2.1=65...(14) Violated in 0 structures by 0.00 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 3.9-4.4 7134=100, 7131/7116=98...(12) H ALA 57 + HA ALA 77 OK 71 71 100 100 4.7-5.0 ~8337=86, ~8805=86...(16) 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 2.5-2.8 8318/2.1=86, 8307=71...(18) HB3 LYS 84 - HA ALA 77 far 0 87 0 - 9.1-13.2 HB3 GLU 72 - HA ALA 77 far 0 81 0 - 9.7-9.9 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 1.8-1.9 8218/3.2=45, 8223=44...(26) QG2 VAL 53 + HA VAL 50 OK 91 95 100 96 2.9-3.3 8223=42, 2.1/1775=42...(18) QG2 THR 55 - HA VAL 50 far 0 87 0 - 8.6-9.0 HB2 LEU 17 - HA VAL 50 far 0 97 0 - 8.9-9.5 QG2 THR 55 - HA VAL 78 far 0 92 0 - 9.4-9.7 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 2.9-3.4 3.2/7882=79...(15) HA2 GLY 47 - QG2 VAL 78 far 0 68 0 - 9.1-10.7 HA LYS 21 - QG2 VAL 78 far 0 100 0 - 9.7-10.1 HA2 GLY 44 - QG2 VAL 78 far 0 85 0 - 9.9-10.5 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 4 assignments used, quality = 1.00: HA GLU 75 + QG2 VAL 78 OK 99 99 100 100 2.4-3.7 8785=97, 2489/2.1=73...(12) HA ALA 39 + QG2 VAL 78 OK 80 89 100 91 3.3-3.8 7932/8018=38...(13) HA VAL 81 - QG2 VAL 78 far 0 93 0 - 6.7-6.9 HA ARG 36 - QG2 VAL 78 far 0 68 0 - 7.7-8.0 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 4.3-4.8 8835/2.1=85, ~7882=58...(10) HA2 GLY 44 - QG1 VAL 78 far 0 96 0 - 8.2-9.0 HA2 GLY 47 - QG1 VAL 78 far 0 85 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 8838 from cnoeabs.peaks (3.73, 0.91, 22.23 ppm; 4.20 A increased from 3.74 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 78 OK 99 100 100 99 4.5-4.8 2489/2.1=83, 8785/2.1=79...(7) HA ALA 39 + QG1 VAL 78 OK 61 73 100 83 4.0-4.2 8836/2.1=35...(10) HA VAL 81 - QG1 VAL 78 far 0 99 0 - 6.0-6.3 HA LEU 35 - QG1 VAL 78 far 0 65 0 - 7.7-8.1 HA ARG 36 - QG1 VAL 78 far 0 85 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 8841 from cnoeabs.peaks (8.35, 1.28, 24.31 ppm; 5.40 A): 2 out of 3 assignments used, quality = 0.96: H MET 82 + QG2 VAL 78 OK 86 87 100 99 5.0-5.4 7154/3.2=67, 4.1/8900=64...(8) H VAL 81 + QG2 VAL 78 OK 70 71 100 99 5.0-5.2 4.0/8900=65...(7) H ALA 57 - QG2 VAL 78 far 5 100 5 - 6.0-6.2 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 5.2-5.4 6689/8218=85...(9) H ALA 39 + QG2 VAL 78 OK 68 68 100 100 4.2-4.6 4.3/7882=77, 3.6/8835=72...(11) HE22 GLN 71 - QG2 VAL 78 far 0 73 0 - 6.3-8.1 H SER 24 - QG2 VAL 78 far 0 93 0 - 9.9-10.6 H HIS 23 - QG2 VAL 78 far 0 93 0 - 9.9-10.5 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 3.9-4.5 8798=100, 7084/7097=96...(12) H GLY 44 - QG2 VAL 78 far 0 100 0 - 8.3-9.0 H TYR 60 - QG2 VAL 78 far 0 85 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8844 from cnoeabs.peaks (7.48, 1.28, 24.31 ppm; 5.20 A): 1 out of 3 assignments used, quality = 1.00: H LEU 41 + QG2 VAL 78 OK 100 100 100 100 3.7-4.0 6544/7969=80...(16) H PHE 74 - QG2 VAL 78 far 0 100 0 - 5.8-6.4 H GLN 83 - QG2 VAL 78 far 0 68 0 - 6.8-7.5 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 1.9-2.8 8913=100, 1.8/8850=74...(15) HB3 ASP 85 - QG1 VAL 78 far 0 100 0 - 6.8-13.9 Violated in 0 structures by 0.00 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 1.9-2.7 8027=98, 1.8/8029=84...(21) HB3 ASP 73 - QG1 VAL 78 far 0 81 0 - 9.9-10.1 Violated in 0 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 2.6-3.4 8024=86, 8027/2.1=68...(21) HE2 LYS 37 - QG2 VAL 78 far 0 57 0 - 5.3-7.5 HB3 ASP 73 - QG2 VAL 78 far 0 71 0 - 7.4-7.9 Violated in 0 structures by 0.00 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 4.2-5.2 8850/2.1=93, ~8913=68...(15) HB VAL 53 + QG2 VAL 78 OK 97 97 100 100 3.7-3.9 2.1/8230=98, 2.1/8218=98...(18) HB2 GLU 49 - QG2 VAL 78 far 0 100 0 - 5.3-6.7 HG3 GLN 71 - QG2 VAL 78 far 0 99 0 - 6.6-8.6 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 = 0.99: HG2 MET 82 + QG1 VAL 78 OK 99 99 100 100 1.9-3.1 8912=90, 1.8/8846=73...(11) HB2 GLU 49 - QG1 VAL 78 far 0 100 0 - 4.7-5.7 HB VAL 53 - QG1 VAL 78 far 0 99 0 - 4.9-5.4 HG3 GLN 71 - QG1 VAL 78 far 0 100 0 - 8.5-10.1 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 4 assignments used, quality = 0.99: HA ALA 79 + QG1 VAL 78 OK 99 100 100 100 3.3-3.7 3.0/2604=66, 8171/3.2=46...(16) HA PHE 74 - QG1 VAL 78 far 0 97 0 - 6.7-7.2 HA3 GLY 44 - QG1 VAL 78 far 0 63 0 - 8.1-8.7 HD3 PRO 11 - QG1 VAL 78 far 0 99 0 - 9.5-11.2 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, 8171/3.2=75...(16) HA PHE 74 + QG2 VAL 78 OK 98 98 100 100 4.1-4.7 7647/8230=90...(10) HB3 SER 24 - QG2 VAL 78 far 0 71 0 - 8.3-10.3 HA ILE 33 - QG2 VAL 78 far 0 100 0 - 9.1-9.8 HA ALA 48 - QG2 VAL 78 far 0 100 0 - 9.9-10.4 HA3 GLY 44 - QG2 VAL 78 far 0 65 0 - 10.0-10.6 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 2.8-3.2 3.7/8029=73, 3.7/8847=68...(9) 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 4 assignments used, quality = 0.96: HG3 MET 82 + QG2 VAL 78 OK 89 89 100 100 4.2-5.0 8913/2.1=88, ~8850=85...(17) HB2 PHE 74 + QG2 VAL 78 OK 63 65 100 96 5.1-5.7 8752/7882=57...(7) HB3 ASP 85 - QG2 VAL 78 far 0 95 0 - 8.4-15.4 HE3 LYS 21 - QG2 VAL 78 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8855 from cnoeabs.peaks (2.10, 1.28, 24.31 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: HB ILE 38 + QG2 VAL 78 OK 98 98 100 100 3.7-4.1 2.1/7882=86, 3.2/8860=55...(14) HB2 LEU 41 + QG2 VAL 78 OK 93 93 100 100 2.2-2.6 7969=70, 1.8/7970=58...(19) HB3 GLU 75 - QG2 VAL 78 far 5 92 5 - 4.4-6.1 HB3 MET 82 - QG2 VAL 78 far 0 71 0 - 5.2-6.6 HB2 MET 82 - QG2 VAL 78 far 0 99 0 - 5.4-6.9 QE MET 27 - QG2 VAL 78 far 0 100 0 - 7.4-7.8 HG3 GLU 13 - QG2 VAL 78 far 0 68 0 - 8.0-9.5 HB3 PRO 43 - QG2 VAL 78 far 0 78 0 - 8.3-9.6 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 2.3-3.2 8018=97, 8019/8218=69...(21) HB VAL 81 + QG2 VAL 78 OK 87 93 100 93 4.3-4.4 2730/3.2=45, 2.1/8900=45...(11) HB2 GLU 56 - QG2 VAL 78 far 0 100 0 - 5.4-5.8 QE MET 82 - QG2 VAL 78 far 0 100 0 - 6.0-6.4 HB3 LYS 80 - QG2 VAL 78 far 0 71 0 - 6.1-6.5 HB2 PRO 43 - QG2 VAL 78 far 0 98 0 - 8.6-9.3 HB VAL 69 - QG2 VAL 78 far 0 76 0 - 9.0-9.8 HB3 ARG 36 - QG2 VAL 78 far 0 99 0 - 9.0-9.3 HG3 PRO 11 - QG2 VAL 78 far 0 60 0 - 9.1-10.3 HB ILE 33 - QG2 VAL 78 far 0 89 0 - 9.7-10.3 HB3 PRO 11 - QG2 VAL 78 far 0 63 0 - 9.8-11.3 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 3 assignments used, quality = 0.98: QG1 VAL 53 + QG2 VAL 78 OK 98 98 100 100 1.8-2.0 8230=98, 2.1/8218=67...(21) HG3 ARG 16 - QG2 VAL 78 far 0 60 0 - 6.4-8.4 HG12 ILE 33 - QG2 VAL 78 far 0 97 0 - 7.6-8.1 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 4 assignments used, quality = 1.00: QG2 ILE 38 + QG2 VAL 78 OK 100 100 100 100 1.7-1.8 7882=86, 7881/8230=39...(27) QD2 LEU 20 + QG2 VAL 78 OK 70 100 85 82 3.3-3.7 7445/8230=32...(14) HG2 LYS 51 - QG2 VAL 78 far 0 100 0 - 9.8-10.9 HG3 LYS 51 - QG2 VAL 78 far 0 100 0 - 9.9-11.2 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 3.1-3.7 3.2/7882=69, 7899=58...(17) 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 = 0.98: HB3 LEU 41 + QG1 VAL 78 OK 97 100 100 97 1.9-2.7 7970/2.1=38, 1404=35...(16) HB2 MET 42 + QG1 VAL 78 OK 50 68 75 97 3.3-4.1 3.0/8029=47, 3.0/8847=42...(13) HB2 MET 76 - QG1 VAL 78 far 0 76 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 8862 from cnoeabs.peaks (1.94, 0.91, 22.23 ppm; 3.96 A increased from 3.52 A): 2 out of 9 assignments used, quality = 0.97: HB VAL 81 + QG1 VAL 78 OK 86 98 100 88 3.7-4.0 2730/3.2=50, ~8900=34...(8) QE MET 82 + QG1 VAL 78 OK 80 85 95 99 4.1-4.6 3.4/8850=58, 3.4/8846=58...(15) HG3 PRO 43 - QG1 VAL 78 far 0 95 0 - 5.5-6.1 HB3 LYS 80 - QG1 VAL 78 far 0 100 0 - 6.2-6.5 HG2 GLU 75 - QG1 VAL 78 far 0 78 0 - 6.4-7.7 HB2 GLU 56 - QG1 VAL 78 far 0 81 0 - 7.0-7.3 HG3 PRO 11 - QG1 VAL 78 far 0 99 0 - 8.6-9.8 HG2 GLU 13 - QG1 VAL 78 far 0 68 0 - 8.7-10.4 HB3 ARG 36 - QG1 VAL 78 far 0 89 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8866 from cnoeabs.peaks (1.76, 4.03, 54.67 ppm; 4.94 A increased from 4.65 A): 1 out of 6 assignments used, quality = 0.67: HB3 LEU 41 + HA ALA 79 OK 67 83 100 81 4.7-4.8 ~8865=29, 8861/8851=27...(7) HB2 LYS 84 - HA ALA 79 far 10 96 10 - 4.9-10.4 HB3 GLU 49 - HA ALA 48 far 0 76 0 - 5.6-5.9 QE MET 76 - HA ALA 79 far 0 71 0 - 6.4-7.2 HG2 PRO 11 - HA ALA 48 far 0 72 0 - 8.5-9.8 HB3 GLU 49 - HA ALA 79 far 0 85 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8868 from cnoeabs.peaks (2.23, 4.03, 54.67 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 78 + HA ALA 79 OK 100 100 100 100 4.1-4.4 7107/3.0=95, 2.1/8851=93...(11) HB VAL 50 + HA ALA 48 OK 89 92 100 96 5.4-5.6 6646/6641=78...(6) HG2 GLU 56 - HA ALA 79 far 0 76 0 - 9.5-10.2 HG2 GLU 40 - HA ALA 79 far 0 68 0 - 9.8-13.3 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 5 assignments used, quality = 0.70: QE MET 76 + QB ALA 79 OK 70 93 100 75 3.8-4.7 5.3/2618=56...(4) HB2 LYS 84 - QB ALA 79 far 0 100 0 - 5.7-10.0 HG2 PRO 11 - QB ALA 39 far 0 53 0 - 7.0-7.7 HB3 GLU 49 - QB ALA 39 far 0 55 0 - 7.1-8.7 HB3 LYS 21 - QB ALA 39 far 0 38 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8870 from cnoeabs.peaks (1.94, 1.47, 17.46 ppm; 4.78 A increased from 4.50 A): 3 out of 13 assignments used, quality = 0.99: HB3 LYS 80 + QB ALA 79 OK 98 100 100 98 4.3-4.6 7124/7121=89...(6) HG2 GLU 13 + QB ALA 39 OK 31 32 100 96 3.3-4.6 1.8/7260=61, 4.1/105=55...(7) HG2 GLU 75 + QB ALA 79 OK 23 78 60 48 4.8-7.2 7985/8872=16...(7) HB3 ARG 36 - QB ALA 39 far 0 45 0 - 5.6-5.8 HB VAL 81 - QB ALA 79 far 0 98 0 - 6.0-6.3 HG3 PRO 11 - QB ALA 39 far 0 56 0 - 6.0-6.8 QE MET 82 - QB ALA 79 far 0 85 0 - 6.4-7.0 HB2 GLU 56 - QB ALA 79 far 0 81 0 - 7.5-7.9 QE MET 82 - QB ALA 39 far 0 42 0 - 7.6-8.3 HG3 PRO 43 - QB ALA 79 far 0 95 0 - 7.7-8.9 HG2 GLU 75 - QB ALA 39 far 0 38 0 - 8.2-10.3 HG3 PRO 43 - QB ALA 39 far 0 50 0 - 8.6-9.6 HB VAL 81 - QB ALA 39 far 0 54 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 8871 from cnoeabs.peaks (2.23, 1.47, 17.46 ppm; 4.33 A): 2 out of 13 assignments used, quality = 1.00: HB VAL 78 + QB ALA 79 OK 100 100 100 100 3.9-4.0 7107/7111=83, 8686=58...(13) HB2 ARG 16 + QB ALA 39 OK 46 54 95 90 3.7-5.1 104/105=40, 3.0/227=33...(11) HG2 GLU 40 - QB ALA 39 poor 17 28 60 - 4.8-5.1 HB2 GLU 40 - QB ALA 39 poor 8 28 30 - 4.7-5.5 HB VAL 50 - QB ALA 39 far 0 52 0 - 6.4-6.8 HB VAL 78 - QB ALA 39 far 0 57 0 - 6.9-7.3 HB2 PRO 11 - QB ALA 39 far 0 48 0 - 7.4-8.6 HG2 GLU 56 - QB ALA 79 far 0 83 0 - 8.2-8.6 HG2 GLU 72 - QB ALA 79 far 0 78 0 - 8.4-10.4 HG2 GLU 40 - QB ALA 79 far 0 60 0 - 8.5-12.0 HG2 GLN 71 - QB ALA 39 far 0 57 0 - 8.6-10.6 HG2 GLN 71 - QB ALA 79 far 0 100 0 - 8.9-9.8 HB2 GLU 40 - QB ALA 79 far 0 60 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8872 from cnoeabs.peaks (0.91, 1.47, 17.46 ppm; 4.72 A): 3 out of 9 assignments used, quality = 1.00: QG1 VAL 78 + QB ALA 79 OK 99 99 100 100 3.8-4.3 8851/2.1=85...(13) QD1 LEU 41 + QB ALA 79 OK 80 89 100 91 3.9-4.9 ~8866=40, 7108/7111=37...(8) QG1 VAL 78 + QB ALA 39 OK 46 56 100 83 5.1-5.3 8838/2.1=32, ~8836=28...(9) QD1 ILE 19 - QB ALA 39 poor 12 34 100 36 4.9-5.2 7440/7443=17, 370/8990=8...(5) QD1 LEU 41 - QB ALA 39 far 2 45 5 - 5.3-6.0 QG2 VAL 81 - QB ALA 79 far 0 68 0 - 5.5-5.8 QD1 ILE 33 - QB ALA 39 far 0 56 0 - 7.5-8.1 QG2 VAL 81 - QB ALA 39 far 0 32 0 - 8.0-8.4 QD1 ILE 33 - QB ALA 79 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (8.60, 1.47, 17.46 ppm; 5.46 A): 1 out of 4 assignments used, quality = 1.00: H VAL 78 + QB ALA 79 OK 100 100 100 100 4.2-4.4 8832=100, 7105/7111=98...(13) H GLU 75 - QB ALA 79 far 0 78 0 - 6.5-6.9 H VAL 78 - QB ALA 39 far 0 57 0 - 7.8-8.2 H GLU 75 - QB ALA 39 far 0 38 0 - 8.3-8.9 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 3.5-5.2 7171/2615=85...(7) H LEU 41 - HA ALA 79 far 0 83 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 8876 from cnoeabs.peaks (0.94, 4.09, 58.37 ppm; 5.14 A increased from 4.83 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 81 + HA LYS 80 OK 100 100 100 100 4.7-4.9 7151/3.6=90, 8875/2.9=79...(7) QG1 VAL 81 - HA LYS 80 far 0 78 0 - 6.1-6.1 QG2 VAL 81 - HA MET 76 far 0 86 0 - 6.9-7.0 QG1 VAL 69 - HA MET 76 far 0 74 0 - 8.2-8.9 QG1 VAL 81 - HA MET 76 far 0 61 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 8877 from cnoeabs.peaks (0.95, 2.05, 32.84 ppm; 4.82 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 81 + HB2 LYS 80 OK 95 96 100 99 4.7-4.8 8875/7123=73...(8) QG1 VAL 81 - HB2 LYS 80 far 0 97 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 8880 from cnoeabs.peaks (4.22, 1.40, 24.46 ppm; 5.64 A increased from 5.31 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 77 + HG2 LYS 80 OK 89 89 100 100 4.0-5.4 8881/1.8=82, 2646/3.0=71...(10) HA SER 86 - HG2 LYS 80 far 0 97 0 - 6.2-15.0 HB THR 55 - HG2 LYS 80 far 0 68 0 - 8.2-10.1 HB THR 55 - HG3 LYS 26 far 0 46 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 8881 from cnoeabs.peaks (4.21, 1.45, 24.46 ppm; 5.51 A increased from 5.19 A): 1 out of 9 assignments used, quality = 0.98: HA ALA 77 + HG3 LYS 80 OK 98 98 100 100 4.1-5.4 2646/3.0=87, 2634/3.0=84...(9) HA SER 86 - HG2 LYS 84 poor 17 83 20 - 3.3-10.0 HA SER 86 - HG3 LYS 84 poor 17 83 20 - 3.7-10.1 HA SER 86 - HG3 LYS 80 far 5 100 5 - 4.7-16.8 HA LEU 41 - HG2 LYS 84 far 0 63 0 - 7.8-17.3 HA ALA 77 - HG3 LYS 84 far 0 79 0 - 7.9-15.4 HA ALA 77 - HG2 LYS 84 far 0 79 0 - 8.1-15.3 HB THR 55 - HG3 LYS 80 far 0 87 0 - 8.6-10.4 HA LEU 41 - HG3 LYS 84 far 0 63 0 - 8.6-16.3 Violated in 0 structures by 0.00 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 3.3-4.0 8927=93, 8885/3.6=50...(9) H GLN 83 - HA MET 76 far 0 86 0 - 8.0-9.2 H LEU 41 - HA MET 76 far 0 57 0 - 9.3-10.1 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 = 0.86: QE TYR 60 + HB3 LYS 80 OK 86 89 100 97 4.6-5.1 8825/2646=79, 8404=48...(7) QE TYR 60 - HB VAL 69 far 0 88 0 - 7.9-8.6 Violated in 0 structures by 0.00 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 75 76 100 99 2.3-3.8 8641/2.1=59...(8) H ALA 79 + HB3 LYS 80 OK 68 68 100 99 4.5-4.9 4.5/7124=83, 2.9/8870=53...(9) HD22 ASN 28 - HB VAL 69 far 0 99 0 - 7.0-8.7 H ILE 33 - HB VAL 69 far 0 100 0 - 7.5-8.2 HE ARG 63 - HB3 LYS 80 far 0 99 0 - 9.1-13.6 QE PHE 74 - HB3 LYS 80 far 0 76 0 - 9.3-10.3 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 3.0-3.5 6689/8901=84, ~8903=56...(17) H GLY 52 + QG1 VAL 81 OK 80 81 100 99 3.6-4.2 6662/8889=55...(15) H LYS 84 - QG1 VAL 81 poor 16 81 20 - 4.1-7.1 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 7 assignments used, quality = 1.00: H VAL 53 + QG2 VAL 81 OK 100 100 100 100 3.0-3.5 6689/8905=84...(15) H GLY 52 + QG2 VAL 81 OK 68 73 100 93 4.3-4.8 8193/8905=37...(11) H THR 30 + QG1 VAL 69 OK 43 53 95 85 4.3-5.1 7675/4.0=52, 7661/2.1=45...(6) H LYS 84 - QG2 VAL 81 far 0 73 0 - 5.4-8.1 HE22 GLN 71 - QG1 VAL 69 far 0 55 0 - 7.3-9.5 H SER 24 - QG1 VAL 69 far 0 54 0 - 8.1-8.8 H VAL 53 - QG1 VAL 69 far 0 55 0 - 9.1-9.3 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 3 assignments used, quality = 1.00: HA GLU 49 + QG1 VAL 81 OK 100 100 100 100 2.3-2.7 8124=77, 3.0/8897=54...(15) HA CYS 54 - QG1 VAL 81 far 0 100 0 - 7.2-7.7 HA ARG 16 - QG1 VAL 81 far 0 73 0 - 9.7-10.4 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 ~7168=50, ~7160=50...(15) 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 3.9-4.1 2730/2.1=86, 3.2/8900=66...(12) HA VAL 50 + QG1 VAL 81 OK 97 100 100 97 4.5-5.0 8168/8897=50...(9) HD3 PRO 43 - QG1 VAL 81 far 0 100 0 - 7.2-8.5 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 3.6-4.0 3.2/8901=97, 8903/2.1=94...(22) 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 2.0-2.9 1.8/8897=68, 3.0/8889=59...(14) HB VAL 53 + QG1 VAL 81 OK 99 99 100 100 3.8-4.4 2.1/8901=84, ~8905=54...(18) HG2 MET 82 + QG1 VAL 81 OK 87 99 90 97 3.3-5.4 7166/4.1=51, 3.4/8916=44...(14) 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 2.3-4.0 8128=76, 1.8/8130=58...(9) HB VAL 50 - QG1 VAL 81 far 0 87 0 - 6.3-6.7 HB VAL 78 - QG1 VAL 81 far 0 71 0 - 6.4-6.6 HB2 ARG 16 - QG1 VAL 81 far 0 83 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8895 from cnoeabs.peaks (2.11, 0.96, 20.57 ppm; 5.47 A increased from 4.61 A): 2 out of 6 assignments used, quality = 0.99: HB2 MET 82 + QG1 VAL 81 OK 90 90 100 100 5.0-5.5 3.0/8890=84, 7164/4.1=73...(10) HB3 MET 82 + QG1 VAL 81 OK 88 89 100 100 4.7-5.4 3.0/8890=84, 7165/4.1=76...(9) HB2 LEU 41 - QG1 VAL 81 far 0 99 0 - 7.6-7.9 QE MET 27 - QG1 VAL 81 far 0 97 0 - 8.7-9.1 HB ILE 38 - QG1 VAL 81 far 0 100 0 - 9.3-9.5 HB3 PRO 43 - QG1 VAL 81 far 0 57 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8897 from cnoeabs.peaks (1.78, 0.96, 20.57 ppm; 4.30 A increased from 4.05 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 49 + QG1 VAL 81 OK 100 100 100 100 3.5-4.1 7686=94, 3.0/8889=67...(10) HB2 LYS 84 - QG1 VAL 81 far 14 97 15 - 3.5-8.9 QE MET 76 - QG1 VAL 81 far 0 100 0 - 8.1-8.3 HG2 PRO 11 - QG1 VAL 81 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (1.45, 0.96, 20.57 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.96: QB ALA 45 + QG1 VAL 81 OK 96 96 100 100 4.1-4.5 8073=96, 8017/8021=73...(13) HG3 LYS 84 - QG1 VAL 81 poor 17 85 20 - 3.3-9.9 HG2 LYS 84 - QG1 VAL 81 lone 1 85 25 6 4.8-9.6 8935/8936=4 HG3 LYS 80 - QG1 VAL 81 far 0 100 0 - 5.7-6.9 QB ALA 79 - QG1 VAL 81 far 0 87 0 - 6.6-6.8 QB ALA 39 - QG1 VAL 81 far 0 97 0 - 7.7-8.0 HB3 ARG 16 - QG1 VAL 81 far 0 100 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 8899 from cnoeabs.peaks (1.39, 0.96, 20.57 ppm; 5.43 A increased from 4.57 A): 2 out of 3 assignments used, quality = 0.99: HG2 LYS 80 + QG1 VAL 81 OK 96 98 100 98 4.7-5.6 7142/2737=65...(8) QB ALA 48 + QG1 VAL 81 OK 86 99 100 87 4.9-5.3 8122/8889=60...(3) HB3 LEU 20 - QG1 VAL 81 far 0 89 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8900 from cnoeabs.peaks (1.27, 0.96, 20.57 ppm; 4.96 A increased from 4.67 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 78 + QG1 VAL 81 OK 100 100 100 100 4.8-5.0 8218/8901=90...(12) HD3 LYS 51 - QG1 VAL 81 far 0 68 0 - 6.5-8.9 HD2 LYS 51 - QG1 VAL 81 far 0 65 0 - 6.6-9.5 Violated in 1 structures by 0.00 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 2.1-2.5 8905/2.1=71...(27) QG2 THR 55 - QG1 VAL 81 far 0 95 0 - 6.7-7.2 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 = 0.88: QG2 VAL 53 + HB VAL 81 OK 88 89 100 100 2.1-2.3 8905/2.1=76, 8901/2.1=48...(18) QG2 THR 55 - HB VAL 81 far 0 97 0 - 8.6-9.1 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 1.9-1.9 1769/8905=59, 8205=50...(24) HA VAL 53 - QG1 VAL 69 far 0 56 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 8904 from cnoeabs.peaks (1.68, 0.94, 22.36 ppm; 3.66 A): 1 out of 12 assignments used, quality = 0.97: QB ALA 77 + QG2 VAL 81 OK 97 97 100 99 2.7-3.2 8806=56, 8220/8905=51...(16) HD3 LYS 84 - QG2 VAL 81 far 9 92 10 - 3.6-11.7 HD2 LYS 84 - QG2 VAL 81 far 5 93 5 - 3.7-11.2 HD3 LYS 80 - QG2 VAL 81 far 4 81 5 - 2.9-5.9 QB ALA 77 - QG1 VAL 69 far 0 51 0 - 4.6-5.0 HG3 ARG 63 - QG1 VAL 69 far 0 42 0 - 7.8-8.4 HD2 LYS 26 - QG1 VAL 69 far 0 51 0 - 9.2-12.8 HB2 LYS 26 - QG1 VAL 69 far 0 50 0 - 9.2-11.0 HG2 ARG 31 - QG1 VAL 69 far 0 27 0 - 9.3-11.1 HD3 LYS 80 - QG1 VAL 69 far 0 38 0 - 9.3-12.2 HB3 LYS 37 - QG1 VAL 69 far 0 48 0 - 9.7-10.5 HD3 LYS 26 - QG1 VAL 69 far 0 50 0 - 9.9-12.7 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 1.9-2.3 8215=54, 8901/2.1=53...(20) QG2 THR 55 - QG2 VAL 81 far 0 100 0 - 5.6-6.0 QG2 THR 55 - QG1 VAL 69 far 0 55 0 - 6.6-7.0 QG2 VAL 53 - QG1 VAL 69 far 0 56 0 - 7.5-7.7 HG3 ARG 16 - QG2 VAL 81 far 0 73 0 - 9.3-11.8 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 3.5-3.7 2.1/8904=98...(12) HB THR 55 + QG2 VAL 81 OK 90 96 100 94 5.1-5.5 6732/8310=63...(6) HA ALA 77 - QG1 VAL 69 far 0 55 0 - 7.0-7.6 HA SER 86 - QG2 VAL 81 far 0 100 0 - 7.1-14.0 HB THR 55 - QG1 VAL 69 far 0 49 0 - 8.0-8.4 HA ARG 25 - QG1 VAL 69 far 0 34 0 - 9.3-10.2 HA LEU 41 - QG2 VAL 81 far 0 68 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8907 from cnoeabs.peaks (7.69, 0.94, 22.36 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: H LYS 80 + QG2 VAL 81 OK 100 100 100 100 3.8-4.2 8875=95, 7131/7151=91...(9) H LEU 62 - QG1 VAL 69 far 4 40 10 - 5.6-6.3 H LYS 80 - QG1 VAL 69 far 0 55 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8910 from cnoeabs.peaks (0.92, 2.09, 29.82 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 78 + HB2 MET 82 OK 97 97 100 100 3.0-4.5 8912/2.9=87, 8913/2.9=86...(10) QG2 VAL 81 - HB2 MET 82 far 0 81 0 - 5.6-6.8 QD1 LEU 41 - HB2 MET 82 far 0 78 0 - 6.3-7.9 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 = 0.95: QG1 VAL 78 + HB3 MET 82 OK 92 92 100 100 2.7-4.2 8912/2.9=90, 8913/2.9=84...(9) QG2 VAL 81 + HB3 MET 82 OK 35 89 40 98 5.5-6.8 4.1/7165=80, ~8890=54...(9) QD1 LEU 41 - HB3 MET 82 far 0 68 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 8912 from cnoeabs.peaks (0.92, 2.48, 32.25 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 78 + HG2 MET 82 OK 96 97 100 100 1.9-3.1 8850=96, 8913/1.8=74...(10) QG2 VAL 81 - HG2 MET 82 far 0 81 0 - 4.6-6.3 QD1 LEU 41 - HG2 MET 82 far 0 78 0 - 5.9-7.5 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 1.9-2.8 8846=100, 8850/1.8=74...(15) QG2 VAL 81 - HG3 MET 82 far 0 63 0 - 5.4-6.4 QD1 LEU 41 - HG3 MET 82 far 0 92 0 - 5.8-7.0 QD1 ILE 19 - HG3 MET 82 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8914 from cnoeabs.peaks (1.46, 1.92, 15.70 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 45 + QE MET 82 OK 97 99 100 97 2.1-3.0 2.1/8924=56, 8069=45...(18) HG3 LYS 84 - QE MET 82 far 11 71 15 - 2.6-9.2 HG2 LYS 84 - QE MET 82 far 11 71 15 - 3.5-9.6 QB ALA 79 - QE MET 82 far 0 96 0 - 6.4-7.0 QB ALA 39 - QE MET 82 far 0 89 0 - 7.6-8.3 HB3 ARG 16 - QE MET 82 far 0 100 0 - 8.0-8.7 HG3 LYS 80 - QE MET 82 far 0 99 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8915 from cnoeabs.peaks (0.91, 1.92, 15.70 ppm; 4.66 A increased from 4.39 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 78 + QE MET 82 OK 100 100 100 100 4.1-4.6 8850/3.4=76, 8913/3.4=75...(15) QG2 VAL 81 - QE MET 82 far 0 63 0 - 5.6-6.2 QD1 LEU 41 - QE MET 82 far 0 92 0 - 7.1-8.1 QD1 ILE 19 - QE MET 82 far 0 76 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8916 from cnoeabs.peaks (0.95, 1.92, 15.70 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 81 + QE MET 82 OK 90 95 100 96 3.8-4.4 8898/8914=52...(10) QG2 VAL 81 - QE MET 82 far 0 98 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 8917 from cnoeabs.peaks (2.27, 1.92, 15.70 ppm; 4.96 A increased from 4.18 A): 3 out of 5 assignments used, quality = 0.99: HB3 MET 42 + QE MET 82 OK 90 100 90 100 3.9-5.8 3.0/8923=81...(12) HG3 GLU 49 + QE MET 82 OK 81 100 100 81 3.3-5.0 8130/8916=53...(5) HG2 MET 42 + QE MET 82 OK 75 89 85 99 3.8-5.9 3.7/8923=72...(14) HG2 GLU 56 - QE MET 82 far 0 87 0 - 9.3-10.1 HB2 PRO 11 - QE MET 82 far 0 76 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 8918 from cnoeabs.peaks (2.28, 2.71, 32.25 ppm; 5.03 A increased from 4.73 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 42 + HG3 MET 82 OK 98 99 100 99 1.9-5.4 8029/8846=78...(11) HB3 MET 42 + HG3 MET 82 OK 98 99 100 98 2.2-5.0 3.0/8922=59, 4.3/8014=56...(10) HG3 GLU 49 - HG3 MET 82 far 5 96 5 - 5.6-7.8 HG2 GLU 56 - HG3 MET 82 far 0 60 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8919 from cnoeabs.peaks (3.43, 1.92, 15.70 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 43 + QE MET 82 OK 96 100 100 96 3.5-4.9 3.8/8923=63, 1485=44...(11) HA VAL 78 - QE MET 82 far 0 100 0 - 5.8-6.2 HA VAL 50 - QE MET 82 far 0 100 0 - 6.9-7.9 Violated in 3 structures by 0.01 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 3.8-4.8 3.2/8913=91, ~8850=67...(14) HD3 PRO 43 + HG3 MET 82 OK 97 100 100 97 3.1-4.5 8919/3.4=76, 3.8/8922=59...(8) HA VAL 50 - HG3 MET 82 far 0 100 0 - 7.1-8.3 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 3.1-4.6 3.2/8850=82...(16) HD3 PRO 43 + HG2 MET 82 OK 51 100 60 85 3.0-6.1 8919/3.4=66, 8920/1.8=34...(6) HA VAL 50 - HG2 MET 82 far 0 99 0 - 6.7-8.6 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 2.0-3.1 8923/3.4=86...(9) 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 = 0.94: HA MET 42 + QE MET 82 OK 94 100 100 94 2.9-4.1 3.8/8919=44, 8922/3.4=36...(11) Violated in 2 structures by 0.00 A. Peak 8924 from cnoeabs.peaks (4.48, 1.92, 15.70 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.93: HA ALA 45 + QE MET 82 OK 93 99 100 94 2.7-3.6 2.1/8914=83, 2.9/8925=48...(5) Violated in 0 structures by 0.00 A. Peak 8925 from cnoeabs.peaks (7.41, 1.92, 15.70 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H ALA 45 + QE MET 82 OK 100 100 100 100 4.1-4.6 2.9/8914=88, 2.9/8924=80...(12) H CYS 54 - QE MET 82 far 0 96 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8930 from cnoeabs.peaks (4.07, 2.15, 28.03 ppm; 5.84 A increased from 5.19 A): 2 out of 4 assignments used, quality = 0.96: HA LYS 80 + HB2 GLN 83 OK 81 87 100 93 2.3-5.8 8927/4.0=78, 8931/3.0=42...(4) HA LYS 80 + HB3 GLN 83 OK 81 87 100 93 2.6-5.9 8927/4.0=78, 8931/3.0=42 HA MET 76 - HB2 GLN 83 far 0 100 0 - 8.3-11.6 HA MET 76 - HB3 GLN 83 far 0 100 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (4.07, 2.38, 33.71 ppm; 4.91 A): 2 out of 4 assignments used, quality = 0.74: HA LYS 80 + HG2 GLN 83 OK 49 71 90 77 2.2-6.3 8927/5.0=47, 8930/3.0=25...(5) HA LYS 80 + HG3 GLN 83 OK 49 71 90 76 2.3-5.8 8927/5.0=47, 8930/3.0=25...(5) HA MET 76 - HG3 GLN 83 far 0 99 0 - 7.2-10.8 HA MET 76 - HG2 GLN 83 far 0 99 0 - 7.9-10.8 Violated in 2 structures by 0.00 A. Peak 8933 from cnoeabs.peaks (1.47, 2.38, 33.71 ppm; 5.94 A increased from 5.28 A): 3 out of 6 assignments used, quality = 0.85: QB ALA 79 + HG2 GLN 83 OK 63 100 90 70 3.8-6.8 4.5/8931=36, 8937/4.2=27...(5) QB ALA 79 + HG3 GLN 83 OK 49 100 70 70 3.4-6.9 4.5/8931=35, 8937/4.2=27...(5) HG3 LYS 80 + HG3 GLN 83 OK 20 83 60 41 4.2-8.9 3.8/8931=39 HG3 LYS 80 - HG2 GLN 83 poor 12 83 35 41 4.3-9.8 3.8/8931=39 QB ALA 45 - HG2 GLN 83 far 0 99 0 - 7.3-11.1 QB ALA 45 - HG3 GLN 83 far 0 99 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 8937 from cnoeabs.peaks (1.45, 4.25, 55.96 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.49: QB ALA 79 + HA GLN 83 OK 33 93 50 71 4.6-7.2 ~8874=38, 8935/3.0=33...(6) HG3 LYS 84 + HA GLN 83 OK 24 76 45 70 4.0-7.1 4.9/7204=58, 8935/3.0=13...(4) HG2 LYS 84 - HA GLN 83 poor 19 76 35 70 3.9-7.3 4.9/7204=58, 8935/3.0=13...(4) HG3 LYS 80 - HA GLN 83 far 0 100 0 - 6.0-8.9 QB ALA 45 - HA GLN 83 far 0 99 0 - 8.0-9.4 Violated in 13 structures by 0.19 A. Peak 8939 from cnoeabs.peaks (4.36, 4.66, 54.13 ppm; 4.53 A increased from 4.02 A): 1 out of 2 assignments used, quality = 0.94: HA LYS 84 + HA ASP 85 OK 94 98 100 96 4.3-4.4 7223/3.0=86, ~7225=36...(4) HB3 SER 46 - HA ASP 85 far 0 100 0 - 9.3-19.7 Violated in 0 structures by 0.00 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; 4.36 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.78: HB3 ASP 73 + HB2 PHE 74 OK 78 93 100 84 4.1-4.3 7023/7025=52...(5) HE3 LYS 37 - HB2 PHE 74 far 0 100 0 - 6.0-10.1 HB2 CYS 54 - HB2 PHE 74 far 0 100 0 - 7.9-9.7 HB2 HIS 68 - HB2 PHE 74 far 0 89 0 - 9.9-10.7 HE2 LYS 21 - HB2 PHE 74 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 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; 4.93 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.96: * HA GLU 13 + HD2 ARG 16 OK 96 100 100 96 3.7-4.7 104/3.5=68, 8962/3.0=51...(5) HA VAL 53 - HD2 ARG 16 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 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 2.3-3.8 8963=90, 8703/2.3=74...(4) Violated in 0 structures by 0.00 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 2.8-4.0 4.6/6040=91, 4.4/7253=22...(5) H ALA 15 + HB2 ASN 12 OK 59 60 100 98 2.2-3.5 ~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 = 0.99: HG2 ARG 16 + HA GLU 13 OK 98 100 100 98 3.1-4.9 3.0/104=65, 3.0/8957=56...(6) HB3 LEU 17 + HA GLU 13 OK 43 71 90 67 4.7-5.2 8966/105=38, 4.0/6099=35 Violated in 0 structures by 0.00 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 2.3-3.8 8959=100, 2.3/8703=79...(4) Violated in 0 structures by 0.00 A. Peak 8964 from cnoeabs.peaks (1.44, 3.95, 57.76 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 39 + HA LEU 17 OK 100 100 100 100 2.5-2.7 7929=93, 8967/289=59...(20) HB3 ARG 16 - HA LEU 17 far 0 95 0 - 4.8-5.5 QB ALA 39 - HA LYS 37 far 0 84 0 - 4.9-5.2 HG LEU 35 - HA LEU 17 far 0 78 0 - 7.1-7.7 QB ALA 45 - HA LEU 17 far 0 78 0 - 7.7-8.3 HG LEU 35 - HA LYS 37 far 0 59 0 - 8.8-9.0 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 = 1.00: QB ALA 39 + HB2 LEU 17 OK 100 100 100 100 2.5-2.8 8966/1.8=70, 8967/3.1=68...(12) HB3 ARG 16 - HB2 LEU 17 far 0 97 0 - 5.8-6.4 HG LEU 35 - HB2 LEU 17 far 0 71 0 - 7.1-7.8 QB ALA 45 - HB2 LEU 17 far 0 85 0 - 8.5-9.3 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 99 100 100 3.8-4.1 8965/1.8=80, 8967/3.1=73...(11) HB3 ARG 16 - HB3 LEU 17 far 0 99 0 - 6.1-6.5 HG LEU 35 - HB3 LEU 17 far 0 60 0 - 8.2-8.5 QB ALA 45 - HB3 LEU 17 far 0 92 0 - 9.2-9.9 Violated in 2 structures by 0.00 A. Peak 8967 from cnoeabs.peaks (1.45, 0.74, 23.19 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 39 + QD1 LEU 17 OK 96 99 100 97 2.5-3.3 1338/7816=43...(15) HG LEU 35 - QD1 LEU 17 far 3 60 5 - 3.8-4.0 HB3 ARG 16 - QD1 LEU 17 far 0 99 0 - 6.3-6.9 QB ALA 45 - QD1 LEU 17 far 0 92 0 - 8.0-8.7 Violated in 1 structures by 0.00 A. Peak 8968 from cnoeabs.peaks (3.89, 0.74, 23.19 ppm; 5.01 A increased from 4.22 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 14 + QD1 LEU 17 OK 100 100 100 100 4.8-5.0 7962/2.1=93, 143/3.1=91...(7) HA LEU 20 + QD1 LEU 17 OK 98 100 100 98 4.8-5.1 3.6/7349=65, 3.0/7323=43...(9) HA GLU 40 - QD1 LEU 17 far 0 83 0 - 7.0-7.6 Violated in 0 structures by 0.00 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 2.8-3.2 7962=100, 143/3.1=79...(11) HA GLU 40 - QD2 LEU 17 far 0 83 0 - 7.0-7.5 HA LEU 20 - QD2 LEU 17 far 0 100 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (1.57, 0.72, 26.09 ppm; 3.71 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 35 + QD1 LEU 20 OK 99 99 100 100 3.3-3.6 8971/2.1=65, 7780=50...(24) HG3 LYS 21 - QD1 LEU 20 far 0 89 0 - 4.6-6.0 HD2 LYS 37 - QD1 LEU 20 far 0 95 0 - 7.4-9.4 HB3 LEU 29 - QD1 LEU 20 far 0 85 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8971 from cnoeabs.peaks (1.57, 0.76, 24.99 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 35 + QD2 LEU 20 OK 97 97 100 99 3.2-3.8 8970/2.1=73, 3.1/7438=57...(20) HG3 LYS 21 - QD2 LEU 20 far 0 83 0 - 5.3-7.1 HD2 LYS 37 - QD2 LEU 20 far 0 90 0 - 6.8-8.7 HB3 LEU 29 - QD2 LEU 20 far 0 78 0 - 7.5-8.2 HD2 LYS 80 - QD2 LEU 20 far 0 92 0 - 9.8-12.3 Violated in 0 structures by 0.00 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 3.2-3.6 3.0/7446=81...(20) QG2 VAL 53 + QD1 LEU 20 OK 97 97 100 100 4.5-5.0 8973/2.1=83...(11) QG2 THR 55 - QD1 LEU 20 far 0 89 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8973 from cnoeabs.peaks (1.16, 0.76, 24.99 ppm; 4.14 A increased from 3.90 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 53 + QD2 LEU 20 OK 99 99 100 100 3.7-4.0 2.1/7445=67...(18) QG2 THR 55 - HG3 LYS 51 far 0 57 0 - 5.0-7.5 HB2 LEU 17 - QD2 LEU 20 far 0 100 0 - 5.4-5.7 QG2 THR 55 - HG2 LYS 51 far 0 57 0 - 5.4-7.7 QG2 VAL 53 - HG2 LYS 51 far 0 64 0 - 7.2-8.5 QG2 VAL 53 - HG3 LYS 51 far 0 64 0 - 7.7-8.6 QG2 THR 55 - QD2 LEU 20 far 0 93 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 8974 from cnoeabs.peaks (3.95, 1.62, 26.34 ppm; 5.65 A): 3 out of 11 assignments used, quality = 1.00: HA LEU 17 + HG LEU 20 OK 100 100 100 100 4.1-4.5 7446/2.1=100, 260/3.0=97...(17) HA CYS 54 + HG LEU 20 OK 92 98 100 94 4.9-5.8 ~8268=60, 8266/2.1=49...(6) HA LEU 17 + HG3 LYS 21 OK 30 35 100 88 4.7-5.9 7350/4.7=63, 3.9/7326=30...(7) HA ARG 16 - HG LEU 20 far 5 92 5 - 6.2-6.6 HA LYS 37 - HG12 ILE 38 far 0 80 0 - 6.8-7.1 HA CYS 54 - HG12 ILE 38 far 0 80 0 - 6.9-7.3 HA GLU 72 - HG12 ILE 38 far 0 83 0 - 7.2-7.4 HA ARG 16 - HG3 LYS 21 far 0 28 0 - 7.4-9.5 HA LEU 17 - HG12 ILE 38 far 0 84 0 - 7.9-8.5 HA GLU 49 - HG LEU 20 far 0 99 0 - 8.4-8.9 HA CYS 54 - HG3 LYS 21 far 0 32 0 - 8.7-11.2 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 1.9-3.6 2.8/615=43, 2.8/621=37...(6) Violated in 0 structures by 0.00 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 100 100 100 100 2.5-3.0 8978/835=92, 8979/2.8=88...(6) HA LEU 29 + HB2 MET 27 OK 31 95 35 93 5.5-6.7 3.9/7578=74, 4.3/7577=58...(4) 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 99 100 100 99 4.1-4.7 8978/815=84, 8979/2.8=83...(5) HA LEU 29 + HB3 MET 27 OK 71 99 95 76 5.2-5.8 3.9/7579=70, 8976/1.8=19 Violated in 0 structures by 0.00 A. Peak 8978 from cnoeabs.peaks (4.74, 2.10, 17.36 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.95: HA SER 24 + QE MET 27 OK 95 100 100 95 2.5-3.3 8979/3.3=56, 3.0/7557=44...(8) HA LEU 29 - QE MET 27 far 0 97 0 - 4.9-5.5 HB THR 70 - QE MET 27 far 0 63 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8979 from cnoeabs.peaks (4.73, 2.54, 31.84 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.92: HA SER 24 + HG3 MET 27 OK 92 99 100 92 2.6-3.8 8978/3.3=52, 8976/2.8=30...(13) HA SER 24 - HG2 MET 27 far 15 99 15 - 4.1-5.2 HA LEU 29 - HG2 MET 27 far 4 88 5 - 3.8-8.2 HA LEU 29 - HG3 MET 27 far 0 89 0 - 4.8-8.2 Violated in 0 structures by 0.00 A. Peak 8981 from cnoeabs.peaks (1.51, 0.60, 25.39 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.89: HG LEU 17 + QD1 LEU 35 OK 89 89 100 100 4.0-4.3 2.1/7784=82, 2.1/7328=76...(15) HG13 ILE 33 - QD1 LEU 35 far 0 100 0 - 6.5-6.8 QB ALA 15 - QD1 LEU 35 far 0 100 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 8982 from cnoeabs.peaks (1.51, 0.07, 20.80 ppm; 4.91 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 33 + QD2 LEU 35 OK 100 100 100 100 4.7-4.8 7745=100, 2.1/7793=90...(14) HG LEU 17 - QD2 LEU 35 far 0 83 0 - 5.8-6.2 HG3 ARG 36 - QD2 LEU 35 far 0 60 0 - 7.7-8.2 HG2 ARG 36 - QD2 LEU 35 far 0 60 0 - 7.9-8.1 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 98 100 100 99 2.6-3.3 8984/2.1=69, 2.1/7643=53...(15) HG13 ILE 38 + QD2 LEU 35 OK 94 97 100 97 3.5-3.7 2.1/7912=51, 3.0/7789=41...(9) QG1 VAL 50 - QD2 LEU 35 far 0 99 0 - 5.5-5.9 QG2 VAL 69 - QD2 LEU 35 far 0 68 0 - 5.7-6.0 QG2 ILE 19 - QD2 LEU 35 far 0 100 0 - 7.2-7.6 HG13 ILE 22 - QD2 LEU 35 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8984 from cnoeabs.peaks (1.00, 0.60, 25.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 29 + QD1 LEU 35 OK 99 100 100 99 2.3-2.9 7639=87, 2.1/7642=41...(17) HG13 ILE 38 - QD1 LEU 35 far 0 97 0 - 5.6-5.9 QG1 VAL 50 - QD1 LEU 35 far 0 99 0 - 5.7-6.1 QG2 VAL 69 - QD1 LEU 35 far 0 68 0 - 6.7-7.1 QG2 ILE 19 - QD1 LEU 35 far 0 100 0 - 6.8-7.1 HG13 ILE 22 - QD1 LEU 35 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (2.04, 1.61, 28.90 ppm; 4.88 A): 4 out of 7 assignments used, quality = 1.00: HG LEU 41 + HD3 LYS 37 OK 100 100 100 100 2.5-4.0 3.0/7971=53, 2.1/7975=47...(14) HG LEU 41 + HD2 LYS 37 OK 75 75 100 99 2.4-4.6 ~7981=45, ~7986=45...(13) HB3 GLU 40 + HD3 LYS 37 OK 51 100 65 79 4.3-6.7 1358/4.8=56, 1.8/7956=51 HB3 GLU 40 + HD2 LYS 37 OK 35 76 60 77 5.2-7.1 1358/4.8=56, ~7956=46 HB2 GLU 72 - HD2 LYS 37 far 0 68 0 - 9.1-10.6 HB2 GLU 72 - HD3 LYS 37 far 0 96 0 - 9.6-10.8 HG2 PRO 43 - HD3 LYS 37 far 0 71 0 - 9.9-11.8 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 4 assignments used, quality = 1.00: HE2 LYS 37 + HB3 LYS 37 OK 99 99 100 100 3.2-4.3 4.8=100 HE2 LYS 37 + HB2 LYS 37 OK 99 99 100 100 3.7-5.1 4.8=100 HG3 MET 42 - HB3 LYS 37 far 0 85 0 - 9.1-10.3 HG3 MET 42 - HB2 LYS 37 far 0 84 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8987 from cnoeabs.peaks (1.67, 0.57, 10.58 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.97: HB3 LYS 37 + QD1 ILE 38 OK 97 100 100 97 3.0-3.8 6487/6499=64...(13) HB2 LYS 37 - QD1 ILE 38 far 0 100 0 - 4.6-5.1 QB ALA 77 - QD1 ILE 38 far 0 100 0 - 4.8-5.1 Violated in 0 structures by 0.00 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 2.2-4.1 2.1/7879=87, 7987=58...(13) HB3 GLU 40 - HA ILE 38 far 0 99 0 - 4.8-6.8 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 1.9-3.1 3.9/7922=44...(11) HB3 LEU 17 + QB ALA 39 OK 81 81 100 100 3.8-4.1 1.8/8965=79, 8966=76...(11) HB3 MET 82 - QB ALA 79 poor 19 35 55 - 4.4-5.8 HB2 GLN 83 - QB ALA 79 poor 11 57 35 54 4.0-7.1 4.0/8935=20, 3.0/8937=20...(6) HB3 GLN 83 - QB ALA 79 far 3 57 5 - 4.3-7.1 HB3 MET 82 - QB ALA 39 far 0 73 0 - 9.0-9.7 HB3 MET 59 - QB ALA 79 far 0 56 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (1.46, 0.99, 22.95 ppm; 4.81 A): 2 out of 4 assignments used, quality = 0.99: HB3 ARG 16 + QG1 VAL 50 OK 98 99 100 99 4.3-5.0 7300/7441=44...(12) QB ALA 39 + QG1 VAL 50 OK 52 81 100 65 4.2-4.6 7943/7441=23...(10) QB ALA 45 - QG1 VAL 50 far 10 100 10 - 5.3-5.7 QB ALA 79 - QG1 VAL 50 far 0 99 0 - 9.8-10.3 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 3 assignments used, quality = 1.00: HG2 MET 59 + HA GLU 56 OK 100 100 100 100 2.6-2.7 3.0/1840=76, 1.8/8992=73...(10) HG2 MET 27 - HA GLU 56 far 0 100 0 - 9.2-10.8 HG3 MET 27 - HA GLU 56 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 8992 from cnoeabs.peaks (2.58, 3.88, 58.32 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.98: HG3 MET 59 + HA GLU 56 OK 98 98 100 100 2.0-2.0 8388=81, 1.8/8991=81...(8) HB2 ASP 85 - HA GLU 56 far 0 76 0 - 9.7-21.0 HB3 ASN 34 - HA GLU 40 far 0 69 0 - 9.8-11.6 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 2.1-3.8 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 2.0-4.7 4.7=100 HE ARG 63 + HB2 ARG 63 OK 97 97 100 100 2.4-4.8 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 3.3-4.1 8522=97, 8997/1.8=83...(8) Violated in 0 structures by 0.00 A. Peak 8997 from cnoeabs.peaks (7.39, 1.86, 29.77 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.97: HE ARG 66 + HB3 GLU 64 OK 97 98 100 99 3.0-4.0 8522/1.8=79, 8524=53...(8) H GLY 58 - HB3 GLU 64 far 0 60 0 - 9.7-10.1 Violated in 0 structures by 0.00 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 3.1-3.7 8999/1.8=69, 2.1/8545=48...(13) HG2 LYS 80 - HB3 LYS 84 far 3 68 5 - 4.1-12.5 QB ALA 48 - HB3 LYS 84 far 0 58 0 - 7.7-13.2 Violated in 3 structures by 0.00 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 2.7-4.4 8998/1.8=78, 8440=74...(13) HG2 LYS 80 - HB2 LYS 84 far 6 59 10 - 2.9-12.6 QB ALA 48 - HB2 LYS 84 far 0 49 0 - 7.5-13.0 Violated in 1 structures by 0.03 A. Peak 9000 from cnoeabs.peaks (4.75, 1.94, 32.83 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 29 + HB VAL 69 OK 98 100 100 98 2.3-3.1 903/7645=76...(6) HB THR 70 - HB VAL 69 far 0 89 0 - 6.5-7.0 HA SER 24 - HB VAL 69 far 0 96 0 - 6.8-7.3 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 3.0-3.4 9000/2.1=91...(8) HA SER 24 + QG2 VAL 69 OK 38 92 50 82 5.4-5.7 8978/7581=74...(5) HB THR 70 - QG2 VAL 69 far 0 93 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 9003 from cnoeabs.peaks (4.76, 0.95, 22.71 ppm; 4.89 A increased from 4.60 A): 2 out of 3 assignments used, quality = 0.97: HA LEU 29 + QG1 VAL 69 OK 95 97 100 98 3.9-4.7 9000/2.1=86, 9001/4.0=68...(4) HB THR 70 + QG1 VAL 69 OK 48 99 50 98 5.1-5.7 3.9/6951=78, ~8652=52...(6) HA SER 24 - QG1 VAL 69 far 0 78 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 9004 from cnoeabs.peaks (1.94, 2.47, 31.52 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.51: QE MET 42 + HB VAL 53 OK 51 54 100 94 2.1-2.5 8019/2.1=52, 8015=25...(17) HG2 GLU 75 - HG3 GLN 71 poor 16 65 25 - 2.7-4.8 HB VAL 81 - HB VAL 53 far 0 93 0 - 4.6-5.0 HB2 GLU 56 - HB VAL 53 far 0 81 0 - 5.5-5.6 QE MET 82 - HB VAL 53 far 0 84 0 - 7.1-8.1 HB3 LYS 80 - HB VAL 53 far 0 92 0 - 8.3-8.6 HB VAL 69 - HG3 GLN 71 far 0 100 0 - 8.7-10.2 HB3 ARG 36 - HG3 GLN 71 far 0 96 0 - 8.7-10.2 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 = 0.99: HB3 SER 24 + HZ PHE 74 OK 97 98 100 99 2.2-4.9 7557/7565=77, 1.8/620=45...(7) HA PHE 74 + HZ PHE 74 OK 53 71 100 75 5.6-5.6 7.2=49, 8749/8352=21...(6) HA ILE 33 - HZ PHE 74 far 0 83 0 - 9.1-9.6 HA THR 30 - HZ PHE 74 far 0 83 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 9006 from cnoeabs.peaks (3.95, 7.24, 131.30 ppm; 6.26 A): 1 out of 4 assignments used, quality = 0.97: HA CYS 54 + QE PHE 74 OK 97 97 100 100 2.0-2.4 8255=97, 8263/7564=93...(11) HA LEU 17 - QE PHE 74 far 0 100 0 - 7.1-7.7 HA GLU 72 - QE PHE 74 far 0 100 0 - 9.0-9.4 HA GLU 49 - QE PHE 74 far 0 98 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9007 from cnoeabs.peaks (2.47, 1.96, 37.45 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLN 71 + HG2 GLU 75 OK 99 100 100 99 2.7-4.8 9008/1.8=88, ~8784=57...(7) Violated in 0 structures by 0.00 A. Peak 9008 from cnoeabs.peaks (2.47, 2.57, 37.45 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLN 71 + HG3 GLU 75 OK 97 100 100 97 2.2-4.5 9007/1.8=68, 1.8/8784=68...(7) Violated in 1 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (2.25, 0.94, 22.36 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLU 56 + QG2 VAL 81 OK 99 100 100 100 2.6-2.9 8321=76, 1.8/9011=73...(15) HG3 GLU 49 - QG2 VAL 81 far 0 78 0 - 5.1-7.0 HB VAL 78 - QG2 VAL 81 far 0 85 0 - 5.5-5.8 HB3 MET 42 - QG2 VAL 81 far 0 65 0 - 5.7-8.4 HG2 GLN 71 - QG1 VAL 69 far 0 46 0 - 6.6-8.2 HB VAL 50 - QG2 VAL 81 far 0 68 0 - 7.3-7.6 HG2 GLU 56 - QG1 VAL 69 far 0 55 0 - 8.1-8.5 HB VAL 78 - QG1 VAL 69 far 0 41 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9010 from cnoeabs.peaks (2.25, 0.96, 20.57 ppm; 4.44 A increased from 4.18 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 56 + QG1 VAL 81 OK 100 100 100 100 4.5-4.9 9009/2.1=92, ~9011=67...(13) HG3 GLU 49 + QG1 VAL 81 OK 85 85 100 100 2.5-4.5 1.8/8894=87, 8130=72...(10) HB3 MET 42 - QG1 VAL 81 poor 18 73 25 - 4.7-7.2 HB VAL 50 - QG1 VAL 81 far 0 60 0 - 6.3-6.7 HB VAL 78 - QG1 VAL 81 far 0 78 0 - 6.4-6.6 HB2 ARG 16 - QG1 VAL 81 far 0 65 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9011 from cnoeabs.peaks (2.06, 0.94, 22.36 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.93: HG3 GLU 56 + QG2 VAL 81 OK 93 93 100 99 2.3-2.4 1.8/9009=70, 8320=68...(13) HB2 LYS 80 - QG2 VAL 81 far 0 99 0 - 4.7-4.8 HB3 MET 27 - QG1 VAL 69 far 0 33 0 - 5.0-5.3 HB2 GLU 72 - QG1 VAL 69 far 0 55 0 - 6.2-7.8 HG3 GLU 56 - QG1 VAL 69 far 0 47 0 - 8.2-8.6 HG LEU 41 - QG2 VAL 81 far 0 93 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 9012 from cnoeabs.peaks (2.06, 0.96, 20.57 ppm; 5.01 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.89: HG3 GLU 56 + QG1 VAL 81 OK 89 89 100 100 4.8-4.9 9011/2.1=99, ~9009=79...(12) HB2 LYS 80 - QG1 VAL 81 far 0 97 0 - 6.7-6.9 HG2 PRO 43 - QG1 VAL 81 far 0 100 0 - 9.2-10.2 HG LEU 41 - QG1 VAL 81 far 0 89 0 - 9.5-10.0 HB3 PRO 43 - QG1 VAL 81 far 0 87 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9015 from cnoeabs.peaks (1.64, 3.94, 60.14 ppm; 5.23 A increased from 4.92 A): 1 out of 9 assignments used, quality = 0.70: HB3 MET 76 + HA GLU 72 OK 70 92 100 76 4.6-5.2 2539/8716=49...(3) HG LEU 20 - HA ARG 16 far 0 65 0 - 6.2-6.6 QB ALA 77 - HA GLU 72 far 0 73 0 - 7.2-7.5 HG12 ILE 38 - HA GLU 72 far 0 73 0 - 7.2-7.4 HD2 LYS 21 - HA ARG 16 far 0 77 0 - 7.4-9.0 HD3 LYS 21 - HA ARG 16 far 0 77 0 - 7.7-8.5 HB3 LYS 37 - HA GLU 72 far 0 81 0 - 7.8-9.0 HG12 ILE 22 - HA ARG 16 far 0 76 0 - 8.8-9.4 HB2 LYS 37 - HA GLU 72 far 0 73 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (0.89, 2.22, 30.46 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 19 + HB2 ARG 16 OK 100 100 100 100 3.7-4.2 7394/3.0=79, ~2490=50...(16) QD1 ILE 19 + HB VAL 50 OK 62 62 100 100 3.2-3.4 349/7387=73...(16) QG1 VAL 78 - HB VAL 50 far 0 46 0 - 7.9-8.4 QG1 VAL 78 - HB2 ARG 16 far 0 85 0 - 8.2-9.3 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 4.6-4.9 9058/7379=93...(8) 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 3 assignments used, quality = 1.00: H HIS 23 + HD2 HIS 23 OK 98 98 100 100 3.6-3.9 6.0=100 H SER 24 + HD2 HIS 23 OK 80 85 100 94 5.5-6.0 3.6/588=45, 4.6/6234=44...(6) H VAL 53 + HD2 HIS 23 OK 56 81 100 70 6.2-6.8 6683/8179=56...(4) 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 = 0.84: HA THR 70 + HB THR 30 OK 84 97 100 87 2.0-2.8 9013/915=53, 3.6/7677=30...(8) HA ASN 34 - HB THR 30 far 0 93 0 - 9.6-10.3 Violated in 0 structures by 0.00 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 3.3-3.8 2.1/7735=100...(18) QG2 ILE 33 + QG2 THR 70 OK 57 83 100 68 6.1-6.9 3.2/7748=40, ~7382=23...(4) Violated in 0 structures by 0.00 A. Peak 9022 from cnoeabs.peaks (2.19, 1.54, 27.23 ppm; 5.06 A): 4 out of 8 assignments used, quality = 0.99: HG2 GLU 40 + HG2 ARG 36 OK 88 98 95 95 3.3-6.1 1366/7958=53...(6) HG2 GLU 40 + HG3 ARG 36 OK 61 98 70 89 4.7-6.5 1.8/7951=39, ~7951=37...(5) HB3 LEU 17 + HG3 ARG 36 OK 56 65 85 100 4.9-7.7 ~7325=43, ~7322=43...(17) HB2 GLU 40 + HG2 ARG 36 OK 27 98 30 91 4.9-6.2 4.0/7958=54, 3.0/7951=41...(6) HB3 LEU 17 - HG2 ARG 36 far 0 65 0 - 6.0-6.8 HB2 GLU 40 - HG3 ARG 36 far 0 98 0 - 6.2-7.7 HB2 ARG 16 - HG3 ARG 36 far 0 60 0 - 8.5-11.3 HB2 ARG 16 - HG2 ARG 36 far 0 60 0 - 9.0-10.4 Violated in 1 structures by 0.00 A. Peak 9023 from cnoeabs.peaks (2.42, 1.54, 27.23 ppm; 5.04 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLU 40 + HG2 ARG 36 OK 95 99 100 96 3.5-4.4 6530/7958=57, 7951=55...(7) HG3 GLU 40 + HG3 ARG 36 OK 89 99 100 89 4.4-5.4 7951/1.8=48, 7951=44...(5) HB2 GLU 64 + HG2 ARG 65 OK 25 60 45 93 4.8-6.0 4.4/6887=68, ~8535=37...(6) HB2 GLU 64 - HG3 ARG 65 far 0 61 0 - 6.1-7.0 Violated in 0 structures by 0.00 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 2.0-4.0 8125/3.0=99, 8070/3.0=98...(11) HG3 LYS 84 - HG2 GLU 49 far 11 76 15 - 6.6-12.2 HG2 LYS 84 - HG2 GLU 49 far 0 76 0 - 7.1-12.2 QB ALA 39 - HG2 GLU 49 far 0 92 0 - 7.2-10.1 HB3 ARG 16 - HG2 GLU 49 far 0 100 0 - 7.5-10.0 QB ALA 79 - HG2 GLU 49 far 0 93 0 - 8.6-11.0 HG3 LYS 80 - HG2 GLU 49 far 0 100 0 - 9.7-12.0 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 2.6-4.6 8138/3.0=98, 8084/3.0=92...(5) 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 1.9-4.1 8086/3.0=98, 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): 2 out of 3 assignments used, quality = 0.98: HD2 ARG 66 + HA ALA 61 OK 97 97 100 100 2.2-6.4 3.0/8444=97, 3.7/8443=94...(9) HD3 ARG 63 + HA ALA 61 OK 41 97 55 77 6.7-8.0 5.5/8431=64, 6869/1978=34 HD3 ARG 65 - HA ALA 61 far 0 98 0 - 7.1-7.5 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 3.3-5.9 3.0/8444=97, 3.7/8443=94...(9) Violated in 0 structures by 0.00 A. Peak 9029 from cnoeabs.peaks (8.26, 1.39, 18.35 ppm; 4.70 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.93: H VAL 67 + QB ALA 61 OK 93 93 100 100 4.5-4.7 4.6/8998=60, 8561=59...(8) H HIS 4 - QB ALA 48 far 8 52 15 - 3.5-18.6 Violated in 0 structures by 0.00 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 4.2-5.1 7596/3.2=97, 7595/3.2=92...(13) QE PHE 74 - HA VAL 67 far 0 73 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 9031 from cnoeabs.peaks (7.26, 1.90, 32.10 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: HD22 ASN 28 + HB VAL 67 OK 100 100 100 100 2.5-2.9 7596/2.1=99, 7594=98...(14) Violated in 0 structures by 0.00 A. Peak 9032 from cnoeabs.peaks (6.82, 1.90, 32.10 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.97: HD21 ASN 28 + HB VAL 67 OK 97 97 100 100 3.7-4.4 9034/2.1=98, 7591=95...(16) HD2 HIS 68 - HB VAL 67 far 0 95 0 - 6.4-7.3 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 1.9-2.1 7596=100, 1.7/7593=83...(12) QE PHE 74 - QG1 VAL 67 far 0 87 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 9034 from cnoeabs.peaks (6.82, 0.59, 20.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: HD21 ASN 28 + QG1 VAL 67 OK 97 97 100 100 3.2-3.7 7593=97, 1.7/7596=87...(14) HD2 HIS 68 - QG1 VAL 67 far 0 95 0 - 5.9-7.4 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 2 assignments used, quality = 1.00: HD22 ASN 28 + QG2 VAL 67 OK 100 100 100 100 3.8-4.3 7595=99, 7596/2.1=96...(14) QE PHE 74 - QG2 VAL 67 far 0 87 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 9036 from cnoeabs.peaks (6.83, 0.80, 20.29 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.99: HD21 ASN 28 + QG2 VAL 67 OK 99 99 100 100 5.1-5.3 1.7/7595=99, 7592=99...(16) HD2 HIS 68 - QG2 VAL 67 far 0 90 0 - 6.7-7.4 Violated in 0 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 - 9.2-9.9 Violated in 20 structures by 4.75 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 - 9.5-9.9 Violated in 20 structures by 3.68 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 4.6-4.6 6910/3.0=99, 8571/3.2=77...(7) 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 2.2-3.1 7765=98, 6402/7721=95...(8) 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 3.9-4.7 7765/1.8=94...(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 1 assignment used, quality = 1.00: QB ALA 57 + QD PHE 74 OK 100 100 100 100 2.5-3.0 8353/2.2=100...(16) 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 4.8-5.1 7790=98, 3.1/7432=92...(21) QG2 VAL 50 + HB2 LEU 20 OK 99 99 100 100 4.8-5.8 2.1/7430=100...(18) QD2 LEU 29 + HB2 LEU 20 OK 70 76 100 93 6.5-6.9 7643/7788=62...(4) 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 5.0-5.4 3.1/7436=97, 3.1/7434=97...(22) QG2 VAL 50 + HB3 LEU 20 OK 99 99 100 100 5.6-6.2 8159/3.0=99, 8176/3.1=98...(19) QD2 LEU 29 + HB3 LEU 20 OK 72 76 100 95 5.1-5.6 7643/7436=66...(5) 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 3.4-3.8 8970/3.1=98, 3.1/7436=97...(24) HG3 LYS 21 + HB3 LEU 20 OK 97 97 100 100 4.0-6.1 6189/6181=97...(11) HB3 LEU 29 - HB3 LEU 20 far 0 96 0 - 8.1-8.6 HD2 LYS 37 - HB3 LEU 20 far 0 99 0 - 9.7-12.1 HD3 LYS 37 - HB3 LEU 20 far 0 60 0 - 9.7-11.1 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 5 assignments used, quality = 1.00: HG3 LYS 21 + HB2 LEU 20 OK 100 100 100 100 3.5-5.2 6189/4.4=97...(11) HB3 LEU 35 + HB2 LEU 20 OK 99 99 100 100 3.4-3.7 1.8/7790=94, 3.1/7432=92...(20) HG12 ILE 38 + HB2 LEU 20 OK 26 60 45 95 6.9-7.3 ~7421=71, ~7425=67...(4) HB3 LEU 29 - HB2 LEU 20 far 0 100 0 - 9.4-9.9 HD2 LYS 37 - HB2 LEU 20 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 9049 from cnoeabs.peaks (1.43, 1.37, 42.36 ppm; 6.50 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 39 + HB3 LEU 20 OK 99 99 100 100 4.8-5.2 7443/3.1=99, ~7410=73...(15) HG LEU 35 + HB3 LEU 20 OK 93 93 100 100 5.1-5.6 2.1/7436=100...(22) HB3 ARG 16 - HB3 LEU 20 far 0 81 0 - 8.1-8.8 HG3 LYS 26 - HB3 LEU 20 far 0 65 0 - 9.7-12.4 HG2 LYS 26 - HB3 LEU 20 far 0 65 0 - 9.8-13.2 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 9 assignments used, quality = 1.00: QB ALA 39 + QD2 LEU 20 OK 99 99 100 100 3.3-3.6 7443/2.1=99, 2.9/7411=98...(19) HG LEU 35 + QD2 LEU 20 OK 93 93 100 100 5.0-5.6 2.1/7438=100...(21) HB3 ARG 16 + QD2 LEU 20 OK 78 81 100 96 6.3-6.9 7300/2.1=76, ~7422=41...(8) HG3 LYS 26 - HG2 LYS 51 far 0 37 0 - 7.9-12.0 HG2 LYS 26 - HG2 LYS 51 far 0 37 0 - 8.4-12.6 HG3 LYS 26 - HG3 LYS 51 far 0 36 0 - 8.5-12.5 HG2 LYS 26 - HG3 LYS 51 far 0 36 0 - 8.9-13.2 HG3 LYS 26 - QD2 LEU 20 far 0 65 0 - 9.0-11.5 HG2 LYS 26 - QD2 LEU 20 far 0 65 0 - 9.3-12.3 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 3.6-4.9 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 3.8-5.0 7825=99, 1.8/7824=98...(12) HD3 ARG 25 - QD2 LEU 17 far 0 92 0 - 8.8-11.8 HD2 ARG 25 - QD2 LEU 17 far 0 92 0 - 9.4-11.9 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: HG3 ARG 36 + QD2 LEU 17 OK 99 99 100 100 2.6-4.8 3.0/7325=99, 3.9/7815=97...(18) HG2 ARG 36 + QD2 LEU 17 OK 99 99 100 100 3.8-4.3 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 4.8-5.1 6428/6437=99...(3) HA THR 70 - QD2 LEU 35 poor 15 63 95 26 6.2-7.1 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 3.0-3.3 7781/2.1=98, 7743/2.1=92...(15) 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 1.8-2.2 7781/2.1=100...(17) 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 3.5-3.7 333/327=80, 578/7396=60...(20) HB2 MET 42 - QG2 ILE 19 far 0 87 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.974 Average number of used assignments : 1.519 Average rank of reference assignment: 1.098 Peaks with increased upper limit : 622 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.06 A Atom Residue Shift Peaks Used Expect HA HIS 4 4.775 1 1 6 HG CYS 54 2.439 16 7 28 Peaks: selected : 5538 in nnoeabs.peaks : 1423 in cnoeabs.peaks : 4115 assigned : 5494 unassigned : 44 without assignment possibility : 18 with violation below 0.5 A : 1 with violation between 0.5 and 3.0 A : 18 with violation above 3.0 A : 7 in nnoeabs.peaks : 13 in cnoeabs.peaks : 31 with diagonal assignment : 561 Cross peaks: with off-diagonal assignment : 4933 with unique assignment : 3194 with short-range assignment |i-j|<=1: 3399 with medium-range assignment 1<|i-j|<5 : 914 with long-range assignment |i-j|>=5: 620 Comparison with reference assignment: Cross peaks with reference assignment : 3514 with identical reference assignment : 2146 with compatible reference assignment : 3350 with incompatible reference assignment : 57 with additional reference assignment : 5 with additional assignment : 1526