- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 violation=0.1 Peak 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 4.22, residual support = 19.8: O HA1 GLY 25 - HN GLY 25 2.94 +/- 0.04 99.999% * 98.6454% (0.91 4.22 19.78) = 100.000% kept HB2 SER 45 - HN GLY 25 23.34 +/- 0.65 0.000% * 0.3645% (0.71 0.02 0.02) = 0.000% HA THR 106 - HN GLY 25 33.56 +/- 6.52 0.000% * 0.3464% (0.67 0.02 0.02) = 0.000% HB THR 106 - HN GLY 25 34.19 +/- 6.67 0.000% * 0.2138% (0.41 0.02 0.02) = 0.000% HA1 GLY 40 - HN GLY 25 24.08 +/- 0.61 0.000% * 0.0835% (0.16 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLY 25 64.22 +/-17.58 0.000% * 0.3464% (0.67 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2 (3.57, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.59, residual support = 20.3: O HA2 GLY 25 - HN GLY 25 2.39 +/- 0.07 86.904% * 66.4469% (0.91 3.48 19.78) = 92.950% kept O HA ALA 24 - HN GLY 25 3.31 +/- 0.12 13.096% * 33.4449% (0.32 5.04 26.55) = 7.050% kept HD3 PRO 17 - HN GLY 25 24.70 +/- 0.46 0.000% * 0.1083% (0.26 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3 (8.13, 8.13, 131.91 ppm): 1 diagonal assignment: HN GLY 25 - HN GLY 25 (0.93) kept Peak 4 (1.94, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.286, support = 6.18, residual support = 11.6: HG3 PRO 23 - HN GLY 25 3.64 +/- 0.24 99.423% * 96.6776% (0.29 6.18 11.64) = 99.995% kept HB2 LEU 71 - HN GLY 25 8.84 +/- 0.25 0.505% * 0.9938% (0.91 0.02 0.02) = 0.005% HB3 GLU- 19 - HN GLY 25 17.73 +/- 0.23 0.008% * 0.7749% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN GLY 25 13.69 +/- 0.64 0.038% * 0.1564% (0.14 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 25 18.20 +/- 1.01 0.007% * 0.6150% (0.56 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 25 17.13 +/- 0.35 0.009% * 0.3129% (0.29 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 25 18.26 +/- 1.00 0.007% * 0.1564% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 25 21.84 +/- 0.73 0.002% * 0.3129% (0.29 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.72, residual support = 41.0: HN MET 26 - HN GLY 25 2.11 +/- 0.20 99.991% * 99.6285% (0.89 7.72 41.04) = 100.000% kept HN LYS+ 66 - HN GLY 25 10.25 +/- 0.26 0.009% * 0.0362% (0.13 0.02 0.02) = 0.000% HE21 GLN 49 - HN GLY 25 21.21 +/- 0.37 0.000% * 0.1515% (0.52 0.02 0.02) = 0.000% HZ2 TRP 117 - HN GLY 25 59.56 +/-14.34 0.000% * 0.1838% (0.64 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 6 (0.63, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.741, support = 5.71, residual support = 26.5: QB ALA 24 - HN GLY 25 3.35 +/- 0.20 95.344% * 99.1592% (0.74 5.71 26.55) = 99.980% kept QG1 VAL 4 - HN GLY 25 5.71 +/- 0.23 4.359% * 0.4301% (0.92 0.02 0.40) = 0.020% QD1 LEU 31 - HN GLY 25 9.33 +/- 0.72 0.255% * 0.1339% (0.29 0.02 0.02) = 0.000% QD1 ILE 48 - HN GLY 25 12.67 +/- 0.47 0.037% * 0.1945% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 17.72 +/- 0.31 0.005% * 0.0823% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.35, 8.13, 131.91 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN GLY 25 19.04 +/- 0.47 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 5.44 A violated in 20 structures by 13.60 A, eliminated. Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.892, support = 4.54, residual support = 39.0: HB2 SER 67 - HN GLY 25 4.46 +/- 0.22 60.945% * 73.0471% (0.92 5.04 46.90) = 83.013% kept HA VAL 4 - HN GLY 25 4.91 +/- 0.21 34.901% * 26.0896% (0.77 2.13 0.40) = 16.979% kept HA LYS+ 69 - HN GLY 25 7.38 +/- 0.13 2.987% * 0.0903% (0.29 0.02 5.73) = 0.005% HA LYS+ 66 - HN GLY 25 9.55 +/- 0.13 0.630% * 0.1098% (0.35 0.02 0.02) = 0.001% HA ALA 65 - HN GLY 25 11.85 +/- 0.14 0.173% * 0.2445% (0.77 0.02 0.02) = 0.001% HA ASP- 30 - HN GLY 25 11.07 +/- 0.31 0.264% * 0.0452% (0.14 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 25 13.22 +/- 0.22 0.090% * 0.1312% (0.41 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLY 25 19.16 +/- 0.40 0.010% * 0.1425% (0.45 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 25 41.12 +/- 9.15 0.000% * 0.0998% (0.32 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 9 (4.53, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 3.65, residual support = 11.6: HA PRO 23 - HN GLY 25 3.62 +/- 0.10 99.940% * 96.6418% (0.83 3.65 11.64) = 100.000% kept HA LYS+ 20 - HN GLY 25 13.46 +/- 0.23 0.038% * 0.5905% (0.93 0.02 0.02) = 0.000% HA SER 45 - HN GLY 25 22.09 +/- 0.70 0.002% * 0.5892% (0.92 0.02 0.02) = 0.000% HB THR 10 - HN GLY 25 19.11 +/- 0.27 0.005% * 0.2427% (0.38 0.02 0.02) = 0.000% HA TYR 100 - HN GLY 25 23.73 +/- 3.58 0.002% * 0.4056% (0.64 0.02 0.02) = 0.000% HA PHE 91 - HN GLY 25 24.61 +/- 1.78 0.001% * 0.5852% (0.92 0.02 0.02) = 0.000% HA MET 96 - HN GLY 25 18.69 +/- 1.14 0.006% * 0.1034% (0.16 0.02 0.02) = 0.000% HB THR 11 - HN GLY 25 21.44 +/- 0.36 0.002% * 0.2216% (0.35 0.02 0.02) = 0.000% HA THR 41 - HN GLY 25 24.39 +/- 0.34 0.001% * 0.4728% (0.74 0.02 0.02) = 0.000% HA ASP- 93 - HN GLY 25 20.44 +/- 0.43 0.003% * 0.1472% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 10 (2.20, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.583, support = 4.73, residual support = 27.5: HB2 MET 26 - HN GLY 25 4.27 +/- 0.37 40.137% * 22.5448% (0.60 4.20 41.04) = 37.781% kept HG LEU 68 - HN GLY 25 5.33 +/- 1.16 20.593% * 25.9032% (0.60 4.83 22.97) = 22.271% kept HB2 LEU 68 - HN GLY 25 5.15 +/- 0.98 17.981% * 26.6600% (0.49 6.11 22.97) = 20.015% kept HG2 PRO 23 - HN GLY 25 4.75 +/- 0.19 19.730% * 24.1882% (0.64 4.25 11.64) = 19.925% kept HG2 GLU- 3 - HN GLY 25 7.49 +/- 0.24 1.519% * 0.1204% (0.67 0.02 2.35) = 0.008% HG3 GLU- 19 - HN GLY 25 17.96 +/- 0.24 0.007% * 0.0872% (0.49 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLY 25 20.09 +/- 0.33 0.004% * 0.1643% (0.92 0.02 0.02) = 0.000% QG GLU- 98 - HN GLY 25 18.40 +/- 2.78 0.010% * 0.0566% (0.32 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 25 22.27 +/- 4.12 0.007% * 0.0682% (0.38 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLY 25 19.13 +/- 0.36 0.005% * 0.0743% (0.41 0.02 0.02) = 0.000% QG GLU- 89 - HN GLY 25 22.46 +/- 0.57 0.002% * 0.1073% (0.60 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 25 19.47 +/- 0.72 0.004% * 0.0256% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.99, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 6.63, residual support = 26.6: HN ALA 24 - HN GLY 25 2.68 +/- 0.07 99.982% * 99.1853% (0.67 6.63 26.55) = 100.000% kept HN ALA 65 - HN GLY 25 11.37 +/- 0.47 0.018% * 0.3975% (0.89 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 25 23.82 +/- 0.41 0.000% * 0.2167% (0.49 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 25 38.34 +/- 7.96 0.000% * 0.2005% (0.45 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 0.0198, residual support = 0.401: HN VAL 4 - HN GLY 25 7.07 +/- 0.24 98.858% * 24.8389% (0.83 0.02 0.40) = 99.019% kept HN LEU 50 - HN GLY 25 16.35 +/- 0.34 0.668% * 27.6349% (0.92 0.02 0.02) = 0.745% HN GLU- 98 - HN GLY 25 20.32 +/- 2.41 0.244% * 15.6804% (0.52 0.02 0.02) = 0.154% HN ASP- 104 - HN GLY 25 28.62 +/- 5.29 0.089% * 15.6804% (0.52 0.02 0.02) = 0.056% HN THR 11 - HN GLY 25 21.48 +/- 0.32 0.129% * 3.7483% (0.13 0.02 0.02) = 0.020% HN ARG+ 110 - HN GLY 25 40.63 +/- 9.09 0.012% * 12.4171% (0.41 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 1.57 A, eliminated. Peak unassigned. Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 3.78, residual support = 43.1: HB3 SER 67 - HN GLY 25 5.33 +/- 0.33 78.478% * 52.7757% (0.71 3.93 46.90) = 83.934% kept HA LEU 68 - HN GLY 25 6.90 +/- 0.17 17.421% * 45.4808% (0.80 2.98 22.97) = 16.056% kept HB3 SER 27 - HN GLY 25 8.97 +/- 0.11 3.591% * 0.1084% (0.29 0.02 0.02) = 0.008% HA LYS+ 33 - HN GLY 25 15.26 +/- 0.38 0.149% * 0.3243% (0.85 0.02 0.02) = 0.001% QB SER 95 - HN GLY 25 13.59 +/- 0.31 0.296% * 0.1444% (0.38 0.02 0.02) = 0.001% HA VAL 38 - HN GLY 25 20.22 +/- 0.34 0.027% * 0.3048% (0.80 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 25 23.91 +/- 0.61 0.010% * 0.3048% (0.80 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 25 22.04 +/- 0.34 0.016% * 0.1710% (0.45 0.02 0.02) = 0.000% HB THR 41 - HN GLY 25 23.80 +/- 0.44 0.010% * 0.1444% (0.38 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 25 37.86 +/- 7.54 0.002% * 0.2413% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.592, support = 3.98, residual support = 37.7: HA MET 26 - HN GLY 25 4.53 +/- 0.23 89.589% * 42.8503% (0.56 4.06 41.04) = 91.403% kept HA GLU- 3 - HN GLY 25 7.13 +/- 0.27 6.506% * 55.4017% (0.92 3.21 2.35) = 8.582% kept HB THR 2 - HN GLY 25 8.63 +/- 0.90 3.454% * 0.1695% (0.45 0.02 0.19) = 0.014% HA LEU 71 - HN GLY 25 11.14 +/- 0.15 0.407% * 0.0868% (0.23 0.02 0.02) = 0.001% HA GLU- 101 - HN GLY 25 24.25 +/- 4.21 0.014% * 0.3214% (0.85 0.02 0.02) = 0.000% HA GLU- 94 - HN GLY 25 20.55 +/- 0.32 0.010% * 0.2112% (0.56 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 25 21.94 +/- 3.26 0.013% * 0.1695% (0.45 0.02 0.02) = 0.000% HB THR 85 - HN GLY 25 25.77 +/- 0.86 0.003% * 0.2908% (0.77 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 25 24.13 +/- 0.80 0.004% * 0.1695% (0.45 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 25 55.49 +/-13.64 0.000% * 0.3294% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.79, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.907, support = 2.08, residual support = 2.35: QB GLU- 3 - HN GLY 25 4.80 +/- 0.24 98.380% * 97.7632% (0.91 2.08 2.35) = 99.988% kept HB3 LYS+ 66 - HN GLY 25 10.16 +/- 0.27 1.151% * 0.7690% (0.74 0.02 0.02) = 0.009% HD2 LYS+ 20 - HN GLY 25 13.22 +/- 0.43 0.244% * 0.7340% (0.71 0.02 0.02) = 0.002% HB2 LEU 61 - HN GLY 25 13.78 +/- 0.33 0.189% * 0.5437% (0.52 0.02 0.02) = 0.001% HB3 MET 46 - HN GLY 25 18.23 +/- 0.49 0.035% * 0.1901% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (8.69, 8.69, 131.78 ppm): 1 diagonal assignment: HN ALA 81 - HN ALA 81 (0.79) kept Peak 17 (5.63, 8.69, 131.78 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 6.48, residual support = 54.9: O HA HIS 80 - HN ALA 81 2.19 +/- 0.00 100.000% *100.0000% (0.75 6.48 54.92) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 18 (1.08, 8.69, 131.78 ppm): 7 chemical-shift based assignments, quality = 0.742, support = 4.49, residual support = 20.4: O QB ALA 81 - HN ALA 81 2.33 +/- 0.05 86.141% * 29.4625% (0.75 4.27 18.58) = 87.529% kept QG2 THR 10 - HN ALA 81 3.96 +/- 0.28 3.886% * 55.6572% (0.90 6.77 37.84) = 7.460% kept QG2 THR 11 - HN ALA 81 3.37 +/- 0.18 9.921% * 14.6438% (0.32 4.98 26.41) = 5.011% kept HG3 LYS+ 32 - HN ALA 81 10.27 +/- 0.92 0.015% * 0.0976% (0.53 0.02 0.02) = 0.000% HB3 LEU 50 - HN ALA 81 9.68 +/- 0.20 0.017% * 0.0479% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 81 9.81 +/- 0.28 0.016% * 0.0430% (0.23 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 81 12.35 +/- 0.26 0.004% * 0.0479% (0.26 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 19 (5.12, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 5.76, residual support = 26.4: HA THR 11 - HN ALA 81 3.30 +/- 0.21 99.487% * 99.5456% (0.94 5.76 26.41) = 99.999% kept HA MET 46 - HN ALA 81 8.26 +/- 0.18 0.427% * 0.2996% (0.82 0.02 0.02) = 0.001% HA PHE 51 - HN ALA 81 10.86 +/- 0.21 0.086% * 0.1548% (0.42 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 20 (0.85, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.763, support = 5.3, residual support = 21.2: QG2 ILE 79 - HN ALA 81 3.78 +/- 0.06 27.016% * 38.9503% (0.72 6.17 19.80) = 38.038% kept QG2 THR 10 - HN ALA 81 3.96 +/- 0.28 22.904% * 40.5571% (0.68 6.77 37.84) = 33.579% kept QG2 ILE 9 - HN ALA 81 3.56 +/- 0.25 40.504% * 19.3480% (0.92 2.39 3.40) = 28.328% kept QD1 ILE 9 - HN ALA 81 4.83 +/- 0.23 6.326% * 0.1652% (0.94 0.02 3.40) = 0.038% QG2 VAL 39 - HN ALA 81 5.74 +/- 0.35 2.391% * 0.1594% (0.91 0.02 0.20) = 0.014% QG2 VAL 84 - HN ALA 81 7.72 +/- 0.15 0.381% * 0.1323% (0.75 0.02 0.02) = 0.002% QD2 LEU 37 - HN ALA 81 9.39 +/- 0.46 0.120% * 0.1380% (0.79 0.02 0.02) = 0.001% QG1 VAL 84 - HN ALA 81 10.18 +/- 0.19 0.072% * 0.1637% (0.93 0.02 0.02) = 0.000% QD1 LEU 7 - HN ALA 81 8.97 +/- 0.59 0.165% * 0.0510% (0.29 0.02 0.02) = 0.000% QD1 LEU 68 - HN ALA 81 10.88 +/- 0.36 0.050% * 0.1481% (0.84 0.02 0.02) = 0.000% QD1 LEU 50 - HN ALA 81 10.32 +/- 0.15 0.066% * 0.0869% (0.49 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 81 16.01 +/- 0.23 0.005% * 0.1002% (0.57 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 21 (5.24, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.83, residual support = 18.6: O HA ALA 81 - HN ALA 81 2.94 +/- 0.00 99.757% * 99.3781% (0.89 4.83 18.58) = 100.000% kept HA LEU 50 - HN ALA 81 8.08 +/- 0.21 0.234% * 0.1952% (0.42 0.02 0.02) = 0.000% HA TYR 22 - HN ALA 81 14.10 +/- 0.20 0.008% * 0.4267% (0.92 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.46, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 7.71, residual support = 37.8: T HN THR 10 - HN ALA 81 2.91 +/- 0.22 99.967% * 99.9390% (0.89 7.71 37.84) = 100.000% kept HN LYS+ 58 - HN ALA 81 11.23 +/- 0.21 0.033% * 0.0610% (0.21 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 23 (0.67, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 5.51, residual support = 33.5: QG2 THR 10 - HN ALA 81 3.96 +/- 0.28 49.772% * 46.6145% (0.24 6.77 37.84) = 65.209% kept QD1 ILE 48 - HN ALA 81 4.47 +/- 0.13 24.598% * 28.7720% (0.57 1.73 28.69) = 19.892% kept QG1 VAL 82 - HN ALA 81 4.57 +/- 0.32 21.844% * 24.1956% (0.16 5.05 21.04) = 14.855% kept QD1 LEU 31 - HN ALA 81 6.24 +/- 0.40 3.786% * 0.4180% (0.72 0.02 0.02) = 0.044% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 24 (2.60, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 5.78, residual support = 54.9: HB3 HIS 80 - HN ALA 81 4.27 +/- 0.04 98.139% * 98.0032% (0.89 5.78 54.92) = 99.997% kept QG MET 18 - HN ALA 81 8.63 +/- 0.38 1.503% * 0.1107% (0.29 0.02 0.02) = 0.002% QB ASN 29 - HN ALA 81 13.47 +/- 0.21 0.100% * 0.2995% (0.79 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ALA 81 14.30 +/- 1.63 0.090% * 0.3216% (0.84 0.02 0.02) = 0.000% HB3 TYR 5 - HN ALA 81 14.17 +/- 0.22 0.074% * 0.2740% (0.72 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ALA 81 14.58 +/- 0.34 0.063% * 0.3216% (0.84 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ALA 81 17.25 +/- 0.31 0.023% * 0.3585% (0.94 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 81 22.34 +/- 3.85 0.009% * 0.3110% (0.82 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 25 (4.51, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.907, support = 3.27, residual support = 26.4: HB THR 11 - HN ALA 81 4.30 +/- 0.15 98.194% * 96.3457% (0.91 3.27 26.41) = 99.994% kept HA THR 14 - HN ALA 81 10.10 +/- 0.24 0.589% * 0.3459% (0.53 0.02 0.02) = 0.002% HA THR 41 - HN ALA 81 12.20 +/- 0.26 0.191% * 0.5479% (0.84 0.02 0.02) = 0.001% HA LYS+ 20 - HN ALA 81 11.46 +/- 0.26 0.286% * 0.3214% (0.49 0.02 0.02) = 0.001% HA SER 45 - HN ALA 81 12.52 +/- 0.14 0.164% * 0.2974% (0.46 0.02 0.02) = 0.001% HA PHE 91 - HN ALA 81 13.60 +/- 1.61 0.142% * 0.2739% (0.42 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 81 14.59 +/- 0.77 0.069% * 0.5300% (0.82 0.02 0.02) = 0.000% HA THR 62 - HN ALA 81 12.18 +/- 0.71 0.207% * 0.1523% (0.23 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 81 13.28 +/- 0.79 0.124% * 0.2293% (0.35 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 81 17.34 +/- 0.22 0.024% * 0.4892% (0.75 0.02 0.02) = 0.000% HA MET 96 - HN ALA 81 20.10 +/- 1.38 0.011% * 0.4669% (0.72 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 0.02, residual support = 0.02: HN TYR 22 - HN ALA 81 13.46 +/- 0.29 71.748% * 86.6072% (0.94 0.02 0.02) = 94.260% kept HN GLU- 94 - HN ALA 81 15.81 +/- 0.74 28.252% * 13.3928% (0.15 0.02 0.02) = 5.740% kept Distance limit 5.00 A violated in 20 structures by 7.73 A, eliminated. Peak unassigned. Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 7.71, residual support = 54.9: T HN HIS 80 - HN ALA 81 4.36 +/- 0.04 99.846% * 99.6157% (0.87 7.71 54.92) = 100.000% kept HN GLY 76 - HN ALA 81 13.95 +/- 0.19 0.094% * 0.1811% (0.61 0.02 0.02) = 0.000% HN ASP- 6 - HN ALA 81 15.00 +/- 0.21 0.061% * 0.2032% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.83, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.605, support = 3.66, residual support = 32.2: HA THR 10 - HN ALA 81 4.76 +/- 0.09 68.234% * 36.3866% (0.65 3.43 37.84) = 75.561% kept HA ILE 79 - HN ALA 81 5.74 +/- 0.06 22.220% * 26.7262% (0.32 5.07 19.80) = 18.073% kept HA ASN 12 - HN ALA 81 7.24 +/- 0.29 5.683% * 36.7573% (0.94 2.39 0.17) = 6.357% kept HA GLN 49 - HN ALA 81 7.69 +/- 0.14 3.833% * 0.0688% (0.21 0.02 14.46) = 0.008% HA ASP- 54 - HN ALA 81 17.33 +/- 0.29 0.029% * 0.0611% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 29 (7.00, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 7.05, residual support = 54.9: HD2 HIS 80 - HN ALA 81 5.15 +/- 0.17 91.557% * 99.8338% (0.84 7.05 54.92) = 99.985% kept QE PHE 51 - HN ALA 81 7.71 +/- 0.22 8.443% * 0.1662% (0.49 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.30, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 6.03, residual support = 54.9: HB2 HIS 80 - HN ALA 81 4.53 +/- 0.01 99.117% * 99.5986% (0.94 6.03 54.92) = 99.998% kept QB TYR 77 - HN ALA 81 9.99 +/- 0.11 0.864% * 0.1873% (0.53 0.02 0.02) = 0.002% HD2 ARG+ 74 - HN ALA 81 18.93 +/- 0.69 0.019% * 0.2140% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 31 (7.94, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.11, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (7.20, 10.13, 129.71 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 1.0, residual support = 7.52: O HD1 TRP 117 - HE1 TRP 117 2.64 +/- 0.00 100.000% * 99.0794% (0.78 1.00 7.52) = 100.000% kept QD PHE 91 - HE1 TRP 117 56.01 +/- 9.66 0.000% * 0.9206% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.43, 10.13, 129.71 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 1.0, residual support = 7.52: O HZ2 TRP 117 - HE1 TRP 117 2.85 +/- 0.00 100.000% * 96.5666% (0.80 1.00 7.52) = 100.000% kept HN MET 26 - HE1 TRP 117 58.07 +/-13.98 0.000% * 1.4892% (0.62 0.02 0.02) = 0.000% HE21 GLN 49 - HE1 TRP 117 65.53 +/-12.63 0.000% * 1.9443% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 39 (10.09, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (7.19, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (7.92, 7.92, 128.60 ppm): 1 diagonal assignment: HN LYS+ 120 - HN LYS+ 120 (0.60) kept Peak 42 (4.10, 7.92, 128.60 ppm): 5 chemical-shift based assignments, quality = 0.452, support = 1.42, residual support = 3.27: O HA LYS+ 120 - HN LYS+ 120 2.44 +/- 0.24 39.348% * 76.9873% (0.54 1.59 4.42) = 70.465% kept O HA LYS+ 119 - HN LYS+ 120 2.24 +/- 0.04 60.652% * 20.9344% (0.24 1.00 0.51) = 29.535% kept HA THR 106 - HN LYS+ 120 40.94 +/- 4.88 0.000% * 0.9677% (0.54 0.02 0.02) = 0.000% HA1 GLY 25 - HN LYS+ 120 64.10 +/-16.92 0.000% * 0.3443% (0.19 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 120 59.50 +/-13.88 0.000% * 0.7663% (0.43 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 43 (1.70, 7.92, 128.60 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 1.7, residual support = 3.85: O QB LYS+ 120 - HN LYS+ 120 2.58 +/- 0.35 82.913% * 52.5125% (0.41 1.74 4.42) = 85.224% kept QB LYS+ 119 - HN LYS+ 120 3.50 +/- 0.37 17.086% * 44.1797% (0.41 1.46 0.51) = 14.776% kept QD LYS+ 109 - HN LYS+ 120 29.82 +/- 3.97 0.000% * 0.8381% (0.56 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 120 63.18 +/-19.70 0.000% * 0.8107% (0.54 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 120 59.03 +/-14.03 0.000% * 0.4917% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 120 59.29 +/-11.31 0.000% * 0.4190% (0.28 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 120 62.04 +/-10.52 0.000% * 0.7483% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (1.33, 7.92, 128.60 ppm): 12 chemical-shift based assignments, quality = 0.604, support = 1.83, residual support = 4.42: QG LYS+ 120 - HN LYS+ 120 3.72 +/- 0.47 99.999% * 93.5586% (0.60 1.83 4.42) = 100.000% kept QG LYS+ 109 - HN LYS+ 120 29.12 +/- 3.52 0.001% * 0.3273% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 120 61.45 +/-18.77 0.000% * 0.3617% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 120 61.43 +/-16.86 0.000% * 0.9511% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 120 62.50 +/-17.46 0.000% * 0.6860% (0.41 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 120 62.75 +/-14.29 0.000% * 1.0234% (0.60 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 120 64.58 +/-13.54 0.000% * 0.6860% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 120 71.03 +/-17.80 0.000% * 1.0032% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 56.03 +/-14.65 0.000% * 0.3424% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 120 70.63 +/-16.90 0.000% * 0.5693% (0.34 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 120 65.51 +/-17.80 0.000% * 0.1636% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 120 67.61 +/-13.57 0.000% * 0.3273% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.85, 9.24, 128.32 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 8.06, residual support = 56.4: O HA ILE 79 - HN HIS 80 2.18 +/- 0.01 99.906% * 99.2868% (0.65 8.06 56.38) = 100.000% kept HA THR 10 - HN HIS 80 7.20 +/- 0.09 0.078% * 0.2415% (0.64 0.02 9.34) = 0.000% HA ASN 12 - HN HIS 80 10.08 +/- 0.22 0.010% * 0.1343% (0.36 0.02 12.28) = 0.000% HA ASP- 83 - HN HIS 80 11.62 +/- 0.16 0.004% * 0.1242% (0.33 0.02 0.02) = 0.000% HA ASP- 54 - HN HIS 80 14.18 +/- 0.28 0.001% * 0.2132% (0.57 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 46 (3.31, 9.24, 128.32 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 6.84, residual support = 102.1: O HB2 HIS 80 - HN HIS 80 2.32 +/- 0.05 99.823% * 99.5286% (0.67 6.84 102.14) = 100.000% kept QB TYR 77 - HN HIS 80 6.69 +/- 0.10 0.173% * 0.2017% (0.47 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN HIS 80 15.39 +/- 0.71 0.001% * 0.2244% (0.52 0.02 0.02) = 0.000% HA ARG+ 74 - HN HIS 80 13.04 +/- 0.30 0.003% * 0.0453% (0.10 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 47 (9.23, 9.24, 128.32 ppm): 1 diagonal assignment: HN HIS 80 - HN HIS 80 (0.64) kept Peak 48 (2.60, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 6.13, residual support = 102.1: O HB3 HIS 80 - HN HIS 80 3.07 +/- 0.10 99.861% * 98.2158% (0.67 6.13 102.14) = 100.000% kept HB3 TYR 5 - HN HIS 80 11.94 +/- 0.23 0.030% * 0.2806% (0.59 0.02 0.02) = 0.000% QG MET 18 - HN HIS 80 11.00 +/- 0.34 0.051% * 0.1330% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - HN HIS 80 12.78 +/- 0.30 0.020% * 0.2591% (0.54 0.02 0.02) = 0.000% HB3 ASP- 93 - HN HIS 80 14.12 +/- 1.47 0.014% * 0.3122% (0.65 0.02 0.02) = 0.000% QB ASN 29 - HN HIS 80 13.31 +/- 0.23 0.016% * 0.2349% (0.49 0.02 0.02) = 0.000% HB3 ASP- 75 - HN HIS 80 14.49 +/- 0.20 0.009% * 0.3171% (0.66 0.02 0.02) = 0.000% QE LYS+ 99 - HN HIS 80 22.88 +/- 3.40 0.001% * 0.2472% (0.52 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 49 (0.72, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.584, support = 6.89, residual support = 56.0: QD1 ILE 79 - HN HIS 80 3.06 +/- 0.11 69.850% * 91.8095% (0.59 6.94 56.38) = 99.316% kept QG2 THR 10 - HN HIS 80 4.68 +/- 0.33 5.916% * 7.1105% (0.24 1.30 9.34) = 0.652% QG2 ILE 48 - HN HIS 80 3.76 +/- 0.22 20.723% * 0.0761% (0.17 0.02 1.85) = 0.024% QG2 VAL 73 - HN HIS 80 6.84 +/- 0.21 0.590% * 0.2549% (0.57 0.02 0.02) = 0.002% QG1 VAL 82 - HN HIS 80 6.15 +/- 0.39 1.149% * 0.1255% (0.28 0.02 4.09) = 0.002% QD2 LEU 35 - HN HIS 80 6.04 +/- 0.69 1.433% * 0.0942% (0.21 0.02 0.02) = 0.002% QD1 LEU 57 - HN HIS 80 7.59 +/- 0.47 0.334% * 0.2647% (0.59 0.02 0.02) = 0.001% QG2 VAL 4 - HN HIS 80 15.38 +/- 0.19 0.004% * 0.2647% (0.59 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.99, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.599, support = 6.27, residual support = 91.8: HD2 HIS 80 - HN HIS 80 4.64 +/- 0.06 63.671% * 79.9213% (0.64 6.67 102.14) = 87.462% kept QE PHE 51 - HN HIS 80 5.11 +/- 0.31 36.329% * 20.0787% (0.30 3.53 19.65) = 12.538% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 51 (0.84, 9.24, 128.32 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 8.94, residual support = 56.0: QG2 ILE 79 - HN HIS 80 2.88 +/- 0.22 89.539% * 89.4639% (0.67 9.00 56.38) = 99.379% kept QG2 THR 10 - HN HIS 80 4.68 +/- 0.33 5.422% * 9.1222% (0.47 1.30 9.34) = 0.614% QD1 ILE 9 - HN HIS 80 5.66 +/- 0.20 1.644% * 0.1676% (0.57 0.02 0.02) = 0.003% QG2 ILE 9 - HN HIS 80 6.23 +/- 0.19 0.917% * 0.1852% (0.63 0.02 0.02) = 0.002% QD2 LEU 61 - HN HIS 80 6.18 +/- 1.02 1.590% * 0.0500% (0.17 0.02 0.02) = 0.001% QD1 LEU 50 - HN HIS 80 6.84 +/- 0.13 0.547% * 0.0447% (0.15 0.02 8.41) = 0.000% QG2 VAL 84 - HN HIS 80 9.01 +/- 0.17 0.102% * 0.2002% (0.68 0.02 0.02) = 0.000% QG2 VAL 39 - HN HIS 80 9.14 +/- 0.35 0.092% * 0.1898% (0.64 0.02 0.02) = 0.000% QD1 LEU 68 - HN HIS 80 9.16 +/- 0.40 0.093% * 0.1136% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN HIS 80 11.46 +/- 0.19 0.024% * 0.1799% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN HIS 80 13.03 +/- 0.20 0.011% * 0.1852% (0.63 0.02 0.02) = 0.000% QD2 LEU 37 - HN HIS 80 12.00 +/- 0.65 0.019% * 0.0977% (0.33 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 52 (5.23, 9.24, 128.32 ppm): 3 chemical-shift based assignments, quality = 0.637, support = 4.3, residual support = 15.5: HA LEU 50 - HN HIS 80 3.79 +/- 0.20 83.426% * 52.5499% (0.65 4.25 8.41) = 84.857% kept HA ALA 81 - HN HIS 80 5.00 +/- 0.10 16.531% * 47.3254% (0.54 4.61 54.92) = 15.143% kept HA TYR 22 - HN HIS 80 13.45 +/- 0.18 0.043% * 0.1247% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 54 (9.41, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 9.33, residual support = 111.1: T HN GLN 49 - HN HIS 80 2.30 +/- 0.14 100.000% *100.0000% (0.19 9.33 111.07) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 55 (6.71, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.588, support = 3.71, residual support = 19.6: QD PHE 51 - HN HIS 80 3.96 +/- 0.18 99.809% * 99.3821% (0.59 3.71 19.65) = 99.999% kept QD TYR 5 - HN HIS 80 11.30 +/- 0.14 0.191% * 0.6179% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (8.69, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 7.71, residual support = 54.9: T HN ALA 81 - HN HIS 80 4.36 +/- 0.04 99.964% * 99.7116% (0.61 7.71 54.92) = 100.000% kept HN SER 67 - HN HIS 80 16.34 +/- 0.17 0.036% * 0.2884% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (5.63, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 6.41, residual support = 102.1: O HA HIS 80 - HN HIS 80 2.92 +/- 0.01 100.000% *100.0000% (0.61 6.41 102.14) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.27, 9.24, 128.32 ppm): 12 chemical-shift based assignments, quality = 0.586, support = 5.84, residual support = 45.0: HG13 ILE 79 - HN HIS 80 5.02 +/- 0.06 31.150% * 60.0585% (0.63 6.83 56.38) = 76.006% kept HG LEU 50 - HN HIS 80 6.16 +/- 0.16 9.267% * 33.1909% (0.59 4.02 8.41) = 12.497% kept QG2 THR 10 - HN HIS 80 4.68 +/- 0.33 47.832% * 5.9001% (0.32 1.30 9.34) = 11.465% kept HG LEU 31 - HN HIS 80 7.40 +/- 0.27 3.011% * 0.1309% (0.47 0.02 0.02) = 0.016% HB3 LYS+ 58 - HN HIS 80 7.26 +/- 0.23 3.466% * 0.0455% (0.16 0.02 0.02) = 0.006% HG12 ILE 48 - HN HIS 80 7.22 +/- 0.23 3.508% * 0.0334% (0.12 0.02 1.85) = 0.005% HB3 LEU 31 - HN HIS 80 9.47 +/- 0.22 0.698% * 0.1155% (0.41 0.02 0.02) = 0.003% HB3 LEU 61 - HN HIS 80 9.25 +/- 0.59 0.864% * 0.0424% (0.15 0.02 0.02) = 0.001% QG LYS+ 21 - HN HIS 80 12.97 +/- 0.25 0.105% * 0.0854% (0.30 0.02 0.02) = 0.000% QG LYS+ 92 - HN HIS 80 14.56 +/- 1.98 0.093% * 0.0377% (0.13 0.02 0.02) = 0.000% QG LYS+ 99 - HN HIS 80 22.24 +/- 2.65 0.006% * 0.1759% (0.63 0.02 0.02) = 0.000% QB ALA 116 - HN HIS 80 49.14 +/-10.61 0.000% * 0.1838% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.26, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 5.86, residual support = 111.1: HB2 GLN 49 - HN HIS 80 3.25 +/- 0.20 99.639% * 98.9780% (0.65 5.86 111.07) = 99.999% kept HG2 MET 46 - HN HIS 80 9.16 +/- 0.57 0.234% * 0.1440% (0.28 0.02 0.02) = 0.000% HB3 TYR 22 - HN HIS 80 10.88 +/- 0.14 0.074% * 0.2925% (0.57 0.02 0.02) = 0.000% HB VAL 84 - HN HIS 80 12.79 +/- 0.33 0.028% * 0.3140% (0.61 0.02 0.02) = 0.000% HG2 GLU- 19 - HN HIS 80 13.85 +/- 0.36 0.018% * 0.1842% (0.36 0.02 0.02) = 0.000% QG GLU- 94 - HN HIS 80 16.09 +/- 1.15 0.008% * 0.0873% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 60 (5.53, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 3.63, residual support = 9.44: HA ILE 9 - HN ILE 79 4.09 +/- 0.12 100.000% *100.0000% (0.80 3.63 9.44) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 61 (1.78, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.304, support = 6.13, residual support = 78.4: QB ARG+ 78 - HN ILE 79 3.79 +/- 0.05 98.908% * 95.6555% (0.30 6.13 78.43) = 99.993% kept HD2 LYS+ 20 - HN ILE 79 9.72 +/- 0.27 0.353% * 0.8825% (0.86 0.02 0.02) = 0.003% HB2 LEU 61 - HN ILE 79 10.58 +/- 0.32 0.214% * 0.9125% (0.89 0.02 0.02) = 0.002% QD1 LEU 71 - HN ILE 79 9.94 +/- 0.18 0.309% * 0.3760% (0.37 0.02 0.02) = 0.001% HB3 LEU 71 - HN ILE 79 11.39 +/- 0.20 0.137% * 0.1602% (0.16 0.02 0.02) = 0.000% QB GLU- 3 - HN ILE 79 15.32 +/- 0.19 0.023% * 0.6641% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ILE 79 17.88 +/- 0.19 0.009% * 0.8651% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ILE 79 13.56 +/- 0.24 0.048% * 0.1411% (0.14 0.02 0.02) = 0.000% QB LYS+ 109 - HN ILE 79 37.55 +/- 9.02 0.000% * 0.3432% (0.33 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 62 (1.46, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 6.7, residual support = 122.3: HG2 ARG+ 78 - HN ILE 79 3.23 +/- 0.43 80.869% * 38.1497% (0.61 6.37 78.43) = 73.839% kept HG12 ILE 79 - HN ILE 79 4.25 +/- 0.04 17.769% * 61.5069% (0.82 7.64 246.04) = 26.158% kept HG13 ILE 9 - HN ILE 79 6.78 +/- 0.22 1.082% * 0.0987% (0.50 0.02 9.44) = 0.003% HB3 LYS+ 58 - HN ILE 79 9.00 +/- 0.15 0.198% * 0.1730% (0.88 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ILE 79 10.55 +/- 0.47 0.082% * 0.0717% (0.37 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 63 (5.69, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 7.22, residual support = 78.4: O HA ARG+ 78 - HN ILE 79 2.24 +/- 0.01 100.000% *100.0000% (0.82 7.22 78.43) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 64 (9.18, 9.19, 127.38 ppm): 1 diagonal assignment: HN ILE 79 - HN ILE 79 (0.80) kept Peak 65 (0.84, 9.19, 127.38 ppm): 13 chemical-shift based assignments, quality = 0.827, support = 7.32, residual support = 194.2: QG2 ILE 79 - HN ILE 79 3.56 +/- 0.03 47.706% * 73.1495% (0.82 8.56 246.04) = 78.108% kept QD1 ILE 9 - HN ILE 79 3.69 +/- 0.12 38.358% * 25.4668% (0.84 2.91 9.44) = 21.865% kept QG2 ILE 9 - HN ILE 79 5.71 +/- 0.10 2.789% * 0.1836% (0.88 0.02 9.44) = 0.011% QG2 THR 10 - HN ILE 79 5.80 +/- 0.28 2.695% * 0.1317% (0.63 0.02 18.16) = 0.008% QD1 LEU 7 - HN ILE 79 5.05 +/- 0.38 6.442% * 0.0324% (0.16 0.02 0.02) = 0.005% QD1 LEU 50 - HN ILE 79 6.77 +/- 0.17 1.007% * 0.0632% (0.30 0.02 8.00) = 0.001% QD1 LEU 68 - HN ILE 79 7.84 +/- 0.46 0.437% * 0.1345% (0.65 0.02 0.02) = 0.001% QD2 LEU 61 - HN ILE 79 8.22 +/- 0.97 0.412% * 0.0286% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 79 10.90 +/- 0.32 0.059% * 0.1848% (0.89 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 79 12.14 +/- 0.16 0.030% * 0.1752% (0.84 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 79 11.66 +/- 0.73 0.040% * 0.1198% (0.58 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 79 13.72 +/- 0.19 0.015% * 0.1483% (0.71 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 79 14.59 +/- 0.19 0.010% * 0.1816% (0.87 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.02, 9.19, 127.38 ppm): 14 chemical-shift based assignments, quality = 0.889, support = 8.1, residual support = 246.0: O HB ILE 79 - HN ILE 79 2.24 +/- 0.02 99.686% * 97.9590% (0.89 8.10 246.04) = 100.000% kept QB MET 18 - HN ILE 79 6.91 +/- 0.26 0.120% * 0.2294% (0.84 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 79 6.70 +/- 0.12 0.141% * 0.1087% (0.40 0.02 9.44) = 0.000% HG3 GLN 49 - HN ILE 79 9.41 +/- 0.33 0.019% * 0.1373% (0.50 0.02 3.93) = 0.000% HB2 GLU- 19 - HN ILE 79 9.59 +/- 0.40 0.017% * 0.0540% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 79 11.47 +/- 0.32 0.006% * 0.1471% (0.54 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 79 12.30 +/- 0.67 0.004% * 0.2103% (0.77 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 79 12.89 +/- 0.73 0.003% * 0.1666% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 79 12.11 +/- 0.55 0.004% * 0.0374% (0.14 0.02 0.02) = 0.000% QG MET 96 - HN ILE 79 20.56 +/- 1.25 0.000% * 0.1853% (0.68 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 79 22.40 +/- 2.42 0.000% * 0.2025% (0.74 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 79 22.98 +/- 2.41 0.000% * 0.2420% (0.89 0.02 0.02) = 0.000% QG MET 102 - HN ILE 79 28.43 +/- 4.02 0.000% * 0.0827% (0.30 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 79 52.86 +/-13.23 0.000% * 0.2377% (0.87 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 67 (1.29, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 7.31, residual support = 246.0: HG13 ILE 79 - HN ILE 79 3.14 +/- 0.07 94.604% * 97.6588% (0.65 7.31 246.04) = 99.992% kept QG2 THR 10 - HN ILE 79 5.80 +/- 0.28 2.480% * 0.1574% (0.38 0.02 18.16) = 0.004% HG LEU 50 - HN ILE 79 5.84 +/- 0.16 2.341% * 0.0819% (0.20 0.02 8.00) = 0.002% HB3 LEU 31 - HN ILE 79 9.23 +/- 0.30 0.149% * 0.3606% (0.87 0.02 0.10) = 0.001% QG LYS+ 21 - HN ILE 79 9.70 +/- 0.35 0.112% * 0.3671% (0.89 0.02 0.02) = 0.000% HG12 ILE 48 - HN ILE 79 10.17 +/- 0.32 0.084% * 0.2946% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 79 9.00 +/- 0.15 0.173% * 0.1160% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 79 11.02 +/- 0.37 0.052% * 0.1512% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - HN ILE 79 18.18 +/- 2.00 0.003% * 0.3073% (0.74 0.02 0.02) = 0.000% QG LYS+ 99 - HN ILE 79 23.92 +/- 2.65 0.001% * 0.2671% (0.65 0.02 0.02) = 0.000% QB ALA 116 - HN ILE 79 48.51 +/-11.73 0.000% * 0.2380% (0.58 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.13, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 6.14, residual support = 78.4: HG3 ARG+ 78 - HN ILE 79 3.22 +/- 0.59 93.250% * 98.1213% (0.86 6.14 78.43) = 99.981% kept QG2 THR 10 - HN ILE 79 5.80 +/- 0.28 4.017% * 0.2885% (0.78 0.02 18.16) = 0.013% HB3 LYS+ 20 - HN ILE 79 7.26 +/- 0.23 0.982% * 0.3196% (0.86 0.02 0.02) = 0.003% QG2 THR 11 - HN ILE 79 7.35 +/- 0.13 0.960% * 0.1022% (0.28 0.02 0.02) = 0.001% QG2 THR 14 - HN ILE 79 9.18 +/- 0.25 0.260% * 0.3304% (0.89 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN ILE 79 8.50 +/- 0.22 0.374% * 0.1361% (0.37 0.02 0.02) = 0.001% HB3 LEU 68 - HN ILE 79 10.63 +/- 0.64 0.099% * 0.3196% (0.86 0.02 0.02) = 0.000% QG2 THR 2 - HN ILE 79 15.12 +/- 0.77 0.013% * 0.3312% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ILE 79 12.62 +/- 1.15 0.044% * 0.0511% (0.14 0.02 0.25) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.11, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.61, residual support = 5.22: T HN GLU- 8 - HN ILE 79 2.40 +/- 0.19 99.986% * 95.9838% (0.68 2.61 5.22) = 100.000% kept T HN LEU 71 - HN ILE 79 13.47 +/- 0.18 0.003% * 0.6611% (0.61 0.02 0.02) = 0.000% HN ASP- 54 - HN ILE 79 11.69 +/- 0.29 0.008% * 0.1905% (0.18 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 79 14.67 +/- 0.25 0.002% * 0.3957% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 79 19.93 +/- 0.48 0.000% * 0.9624% (0.89 0.02 0.02) = 0.000% HN THR 106 - HN ILE 79 36.83 +/- 7.18 0.000% * 0.8631% (0.80 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 79 63.71 +/-16.39 0.000% * 0.9434% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 7.62, residual support = 245.9: QD1 ILE 79 - HN ILE 79 3.81 +/- 0.06 76.610% * 98.9248% (0.88 7.63 246.04) = 99.960% kept QG2 VAL 73 - HN ILE 79 5.60 +/- 0.18 7.818% * 0.2566% (0.87 0.02 0.02) = 0.026% QG2 THR 10 - HN ILE 79 5.80 +/- 0.28 6.424% * 0.0901% (0.31 0.02 18.16) = 0.008% QD2 LEU 35 - HN ILE 79 5.56 +/- 0.38 8.537% * 0.0404% (0.14 0.02 0.02) = 0.005% QG1 VAL 82 - HN ILE 79 9.33 +/- 0.33 0.363% * 0.1693% (0.58 0.02 0.02) = 0.001% QD1 LEU 57 - HN ILE 79 10.39 +/- 0.30 0.190% * 0.2594% (0.88 0.02 0.02) = 0.001% QG2 VAL 4 - HN ILE 79 12.66 +/- 0.19 0.058% * 0.2594% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 71 (4.85, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 7.98, residual support = 246.0: O HA ILE 79 - HN ILE 79 2.92 +/- 0.00 99.363% * 99.2794% (0.86 7.98 246.04) = 99.998% kept HA THR 10 - HN ILE 79 6.87 +/- 0.18 0.597% * 0.2440% (0.84 0.02 18.16) = 0.001% HA ASP- 54 - HN ILE 79 12.89 +/- 0.34 0.014% * 0.2154% (0.74 0.02 0.02) = 0.000% HA ASN 12 - HN ILE 79 12.07 +/- 0.26 0.020% * 0.1357% (0.47 0.02 0.02) = 0.000% HA ASP- 83 - HN ILE 79 14.58 +/- 0.13 0.006% * 0.1255% (0.43 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 72 (9.45, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.612, support = 5.84, residual support = 18.2: T HN THR 10 - HN ILE 79 4.58 +/- 0.22 100.000% *100.0000% (0.61 5.84 18.16) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 73 (1.89, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.529, support = 0.0186, residual support = 0.0186: HB VAL 39 - HN ILE 79 12.32 +/- 0.74 13.647% * 11.6911% (0.71 0.02 0.02) = 27.234% kept QB GLU- 89 - HN ILE 79 13.44 +/- 0.73 7.908% * 12.6648% (0.77 0.02 0.02) = 17.095% kept QB GLU- 60 - HN ILE 79 11.86 +/- 0.40 16.227% * 4.5064% (0.28 0.02 0.02) = 12.482% kept HB2 LYS+ 58 - HN ILE 79 10.46 +/- 0.16 34.134% * 1.9760% (0.12 0.02 0.02) = 11.513% kept HB3 LYS+ 33 - HN ILE 79 14.34 +/- 0.30 5.160% * 10.6021% (0.65 0.02 0.02) = 9.338% kept HG3 GLU- 3 - HN ILE 79 15.15 +/- 0.30 3.719% * 14.5680% (0.89 0.02 0.02) = 9.248% kept HB3 GLN 56 - HN ILE 79 12.34 +/- 0.34 12.817% * 2.8894% (0.18 0.02 0.02) = 6.322% kept HB2 LYS+ 69 - HN ILE 79 15.89 +/- 0.46 2.817% * 4.9803% (0.30 0.02 0.02) = 2.395% HB2 LYS+ 66 - HN ILE 79 17.75 +/- 0.24 1.432% * 7.1068% (0.43 0.02 0.02) = 1.737% QB GLU- 94 - HN ILE 79 17.92 +/- 1.22 1.458% * 5.4797% (0.33 0.02 0.02) = 1.364% QB GLU- 98 - HN ILE 79 22.08 +/- 1.79 0.458% * 9.4451% (0.58 0.02 0.02) = 0.738% QB GLU- 101 - HN ILE 79 25.48 +/- 3.03 0.222% * 14.0904% (0.86 0.02 0.02) = 0.534% Distance limit 5.50 A violated in 20 structures by 3.33 A, eliminated. Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.613, support = 0.0194, residual support = 9.89: HA PHE 51 - HN ILE 79 7.65 +/- 0.15 71.180% * 20.9825% (0.43 0.02 17.98) = 54.953% kept HA THR 11 - HN ILE 79 9.02 +/- 0.16 26.637% * 43.0114% (0.89 0.02 0.02) = 42.154% kept HA MET 46 - HN ILE 79 13.69 +/- 0.15 2.183% * 36.0061% (0.74 0.02 0.02) = 2.892% Distance limit 5.50 A violated in 20 structures by 1.75 A, eliminated. Peak unassigned. Peak 75 (7.66, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (4.65, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (1.21, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (3.23, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (5.10, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 6.66, residual support = 74.2: O HA MET 46 - HN ARG+ 47 2.32 +/- 0.04 99.886% * 99.8473% (0.37 6.66 74.24) = 100.000% kept HA THR 11 - HN ARG+ 47 7.19 +/- 0.13 0.114% * 0.1527% (0.19 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 84 (9.06, 9.06, 127.03 ppm): 1 diagonal assignment: HN ARG+ 47 - HN ARG+ 47 (0.58) kept Peak 85 (1.65, 9.06, 127.03 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 6.49, residual support = 200.8: O HB2 ARG+ 47 - HN ARG+ 47 2.64 +/- 0.42 99.879% * 97.0283% (0.48 6.49 200.85) = 100.000% kept QD LYS+ 92 - HN ARG+ 47 10.27 +/- 1.12 0.062% * 0.3450% (0.56 0.02 0.02) = 0.000% HB2 LEU 7 - HN ARG+ 47 13.66 +/- 0.31 0.008% * 0.3535% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 47 12.86 +/- 0.50 0.012% * 0.1966% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 47 13.57 +/- 0.39 0.009% * 0.2267% (0.37 0.02 0.02) = 0.000% QD LYS+ 99 - HN ARG+ 47 17.78 +/- 3.66 0.006% * 0.2267% (0.37 0.02 0.02) = 0.000% HG LEU 7 - HN ARG+ 47 14.83 +/- 0.84 0.005% * 0.2992% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 47 13.50 +/- 0.45 0.009% * 0.1403% (0.23 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 47 15.44 +/- 0.31 0.004% * 0.1275% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 13.72 +/- 0.34 0.007% * 0.0610% (0.10 0.02 0.02) = 0.000% QB LYS+ 118 - HN ARG+ 47 54.62 +/-10.48 0.000% * 0.2714% (0.44 0.02 0.02) = 0.000% QD LYS+ 119 - HN ARG+ 47 57.96 +/-11.34 0.000% * 0.3704% (0.60 0.02 0.02) = 0.000% QD LYS+ 120 - HN ARG+ 47 61.08 +/-12.23 0.000% * 0.3535% (0.57 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.53, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.345, support = 0.0189, residual support = 0.0189: QD LYS+ 32 - HN ARG+ 47 7.02 +/- 0.53 87.709% * 10.1202% (0.37 0.02 0.02) = 88.679% kept HG LEU 61 - HN ARG+ 47 11.16 +/- 0.56 5.812% * 10.1202% (0.37 0.02 0.02) = 5.876% kept HB3 LYS+ 58 - HN ARG+ 47 13.72 +/- 0.34 1.703% * 12.2277% (0.44 0.02 0.02) = 2.081% HD3 LYS+ 20 - HN ARG+ 47 14.63 +/- 0.58 1.119% * 10.1202% (0.37 0.02 0.02) = 1.131% HG2 LYS+ 66 - HN ARG+ 47 16.15 +/- 0.46 0.618% * 15.4026% (0.56 0.02 0.02) = 0.951% HG12 ILE 9 - HN ARG+ 47 12.70 +/- 0.49 2.716% * 3.3020% (0.12 0.02 0.02) = 0.896% QD LYS+ 21 - HN ARG+ 47 19.31 +/- 0.29 0.212% * 13.9369% (0.50 0.02 0.02) = 0.296% HB3 LYS+ 69 - HN ARG+ 47 21.52 +/- 0.48 0.110% * 8.1217% (0.29 0.02 0.02) = 0.089% QD LYS+ 118 - HN ARG+ 47 56.43 +/-10.71 0.001% * 16.6484% (0.60 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 20 structures by 2.19 A, eliminated. Peak unassigned. Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 8.71, residual support = 45.8: T HN VAL 82 - HN ARG+ 47 2.33 +/- 0.19 99.968% * 99.3218% (0.58 8.71 45.79) = 100.000% kept HN LEU 61 - HN ARG+ 47 9.18 +/- 0.43 0.031% * 0.2281% (0.58 0.02 0.02) = 0.000% HN LEU 57 - HN ARG+ 47 16.59 +/- 0.56 0.001% * 0.1716% (0.44 0.02 0.02) = 0.000% HN GLU- 19 - HN ARG+ 47 16.68 +/- 0.31 0.001% * 0.0468% (0.12 0.02 0.02) = 0.000% HN MET 1 - HN ARG+ 47 31.14 +/- 2.39 0.000% * 0.2317% (0.59 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.84, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.283, support = 6.6, residual support = 70.1: HB3 MET 46 - HN ARG+ 47 4.08 +/- 0.38 60.548% * 67.1123% (0.27 7.29 74.24) = 85.677% kept HB VAL 82 - HN ARG+ 47 4.98 +/- 0.52 21.794% * 30.9601% (0.37 2.49 45.79) = 14.227% kept QB LYS+ 32 - HN ARG+ 47 5.35 +/- 0.38 12.991% * 0.2490% (0.37 0.02 0.02) = 0.068% HB2 LEU 35 - HN ARG+ 47 6.90 +/- 0.36 2.653% * 0.2655% (0.39 0.02 0.02) = 0.015% HG2 LYS+ 32 - HN ARG+ 47 8.48 +/- 0.59 0.863% * 0.4023% (0.59 0.02 0.02) = 0.007% HG LEU 35 - HN ARG+ 47 8.18 +/- 0.69 1.063% * 0.2655% (0.39 0.02 0.02) = 0.006% HB2 LEU 50 - HN ARG+ 47 13.16 +/- 0.10 0.054% * 0.4105% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 47 15.04 +/- 0.51 0.025% * 0.1024% (0.15 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 47 17.60 +/- 0.50 0.010% * 0.2324% (0.34 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 89 (2.00, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 6.23, residual support = 74.2: HG3 MET 46 - HN ARG+ 47 4.08 +/- 0.26 96.538% * 97.4167% (0.50 6.23 74.24) = 99.991% kept HG3 GLU- 60 - HN ARG+ 47 7.59 +/- 0.48 2.622% * 0.2422% (0.39 0.02 0.30) = 0.007% HB ILE 9 - HN ARG+ 47 12.00 +/- 0.27 0.161% * 0.3671% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ARG+ 47 13.01 +/- 0.35 0.099% * 0.3358% (0.54 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 47 10.90 +/- 0.22 0.284% * 0.1156% (0.19 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 47 12.00 +/- 0.27 0.162% * 0.0741% (0.12 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 47 16.19 +/- 0.51 0.026% * 0.3358% (0.54 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 47 16.58 +/- 3.27 0.073% * 0.1156% (0.19 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 47 22.16 +/- 4.92 0.013% * 0.3745% (0.60 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 47 18.89 +/- 0.39 0.010% * 0.3614% (0.58 0.02 0.02) = 0.000% HG2 PRO 17 - HN ARG+ 47 18.20 +/- 0.43 0.013% * 0.1679% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 47 50.71 +/-10.07 0.000% * 0.0934% (0.15 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 90 (0.85, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 9.37, residual support = 50.0: QG2 VAL 84 - HN ARG+ 47 2.34 +/- 0.16 96.782% * 97.2711% (0.39 9.37 50.01) = 99.990% kept QG1 VAL 84 - HN ARG+ 47 4.77 +/- 0.19 1.439% * 0.2962% (0.56 0.02 50.01) = 0.005% QG2 VAL 39 - HN ARG+ 47 4.80 +/- 0.33 1.474% * 0.2783% (0.52 0.02 0.02) = 0.004% QG2 ILE 79 - HN ARG+ 47 7.14 +/- 0.17 0.137% * 0.1946% (0.37 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 47 8.02 +/- 0.23 0.066% * 0.2878% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 47 8.58 +/- 0.28 0.045% * 0.2362% (0.44 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 47 9.28 +/- 0.25 0.028% * 0.3097% (0.58 0.02 0.02) = 0.000% QD2 LEU 37 - HN ARG+ 47 10.26 +/- 0.57 0.015% * 0.3035% (0.57 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 47 12.86 +/- 0.42 0.004% * 0.3145% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HN ARG+ 47 12.66 +/- 0.11 0.004% * 0.2204% (0.41 0.02 0.02) = 0.000% QD1 LEU 7 - HN ARG+ 47 12.30 +/- 0.72 0.006% * 0.1439% (0.27 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 47 15.98 +/- 0.45 0.001% * 0.1439% (0.27 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 91 (0.68, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 6.46, residual support = 45.8: QG1 VAL 82 - HN ARG+ 47 3.03 +/- 0.35 98.768% * 99.3145% (0.41 6.46 45.79) = 99.999% kept QD1 LEU 31 - HN ARG+ 47 7.49 +/- 0.53 0.647% * 0.0997% (0.13 0.02 0.02) = 0.001% QG2 THR 10 - HN ARG+ 47 8.58 +/- 0.28 0.233% * 0.1266% (0.17 0.02 0.02) = 0.000% QD1 ILE 79 - HN ARG+ 47 8.53 +/- 0.18 0.252% * 0.1116% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HN ARG+ 47 10.73 +/- 0.86 0.066% * 0.1116% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HN ARG+ 47 12.09 +/- 0.36 0.033% * 0.1245% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HN ARG+ 47 19.48 +/- 0.40 0.002% * 0.1116% (0.15 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 6.92, residual support = 74.2: HG2 MET 46 - HN ARG+ 47 2.61 +/- 0.18 97.565% * 99.2709% (0.60 6.92 74.24) = 99.998% kept HB VAL 84 - HN ARG+ 47 5.03 +/- 0.26 2.108% * 0.0640% (0.13 0.02 50.01) = 0.001% HG2 GLN 49 - HN ARG+ 47 7.73 +/- 0.81 0.196% * 0.1627% (0.34 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 47 8.26 +/- 0.74 0.121% * 0.0887% (0.19 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 47 12.75 +/- 1.00 0.008% * 0.2653% (0.56 0.02 0.02) = 0.000% HB3 TYR 22 - HN ARG+ 47 15.49 +/- 0.35 0.002% * 0.0503% (0.11 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 47 19.64 +/- 0.48 0.001% * 0.0980% (0.21 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 93 (4.66, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 7.83, residual support = 200.8: O HA ARG+ 47 - HN ARG+ 47 2.89 +/- 0.01 99.952% * 99.0332% (0.56 7.83 200.85) = 100.000% kept HA LEU 61 - HN ARG+ 47 11.63 +/- 0.51 0.025% * 0.2741% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HN ARG+ 47 14.35 +/- 0.36 0.007% * 0.1552% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - HN ARG+ 47 14.73 +/- 0.29 0.006% * 0.1127% (0.25 0.02 0.02) = 0.000% HA SER 67 - HN ARG+ 47 17.62 +/- 0.42 0.002% * 0.2741% (0.60 0.02 0.02) = 0.000% HA MET 18 - HN ARG+ 47 16.04 +/- 0.30 0.003% * 0.1029% (0.23 0.02 0.02) = 0.000% HA SER 27 - HN ARG+ 47 14.75 +/- 0.42 0.006% * 0.0480% (0.11 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 94 (4.86, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 1.75, residual support = 1.75: HA ASP- 83 - HN ARG+ 47 3.99 +/- 0.18 99.350% * 97.6076% (0.59 1.75 1.75) = 99.995% kept HA ILE 79 - HN ARG+ 47 10.09 +/- 0.21 0.403% * 0.8713% (0.46 0.02 0.02) = 0.004% HA THR 10 - HN ARG+ 47 10.93 +/- 0.17 0.244% * 0.4687% (0.25 0.02 0.02) = 0.001% HA ASP- 54 - HN ARG+ 47 22.26 +/- 0.25 0.003% * 1.0524% (0.56 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 3.41, residual support = 6.83: HA ALA 81 - HN ARG+ 47 3.91 +/- 0.20 99.985% * 99.0455% (0.29 3.41 6.83) = 100.000% kept HA TYR 22 - HN ARG+ 47 17.16 +/- 0.39 0.015% * 0.9545% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (1.35, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.569, support = 7.59, residual support = 200.8: HG3 ARG+ 47 - HN ARG+ 47 4.61 +/- 0.19 84.601% * 98.1622% (0.57 7.59 200.85) = 99.969% kept HB3 LEU 35 - HN ARG+ 47 6.57 +/- 0.33 10.566% * 0.1768% (0.39 0.02 0.02) = 0.022% HB3 LEU 28 - HN ARG+ 47 9.51 +/- 0.83 1.253% * 0.2637% (0.58 0.02 0.02) = 0.004% QG2 THR 10 - HN ARG+ 47 8.58 +/- 0.28 2.110% * 0.0773% (0.17 0.02 0.02) = 0.002% HG LEU 28 - HN ARG+ 47 10.43 +/- 1.32 0.861% * 0.0843% (0.19 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN ARG+ 47 13.63 +/- 0.34 0.129% * 0.2637% (0.58 0.02 0.02) = 0.000% HB3 LEU 7 - HN ARG+ 47 13.60 +/- 0.37 0.131% * 0.2089% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 13.72 +/- 0.34 0.126% * 0.1753% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ARG+ 47 13.14 +/- 0.35 0.161% * 0.0681% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ARG+ 47 15.59 +/- 0.40 0.058% * 0.0843% (0.19 0.02 0.02) = 0.000% QG LYS+ 109 - HN ARG+ 47 34.44 +/- 8.13 0.003% * 0.2585% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HN ARG+ 47 60.44 +/-12.13 0.000% * 0.1768% (0.39 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 97 (7.25, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.601, support = 6.8, residual support = 74.2: HN MET 46 - HN ARG+ 47 4.48 +/- 0.05 50.620% * 99.7726% (0.60 6.80 74.24) = 99.955% kept QE PHE 91 - HN ARG+ 47 4.82 +/- 1.52 49.142% * 0.0454% (0.09 0.02 3.22) = 0.044% HN ASP- 63 - HN ARG+ 47 11.49 +/- 0.51 0.197% * 0.0817% (0.17 0.02 0.02) = 0.000% QD PHE 16 - HN ARG+ 47 14.76 +/- 0.26 0.042% * 0.1003% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.04, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.385, support = 0.0182, residual support = 0.0182: QG2 THR 10 - HN ARG+ 47 8.58 +/- 0.28 26.720% * 41.3151% (0.60 0.02 0.02) = 54.038% kept QG2 THR 62 - HN ARG+ 47 7.32 +/- 0.92 65.676% * 11.5692% (0.17 0.02 0.02) = 37.193% kept QD2 LEU 71 - HN ARG+ 47 11.76 +/- 0.43 3.931% * 23.5578% (0.34 0.02 0.02) = 4.533% HB3 LEU 50 - HN ARG+ 47 11.93 +/- 0.11 3.673% * 23.5578% (0.34 0.02 0.02) = 4.235% Distance limit 5.50 A violated in 18 structures by 1.36 A, eliminated. Peak unassigned. Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 7.88, residual support = 320.0: QD1 LEU 57 - HN LEU 57 4.07 +/- 0.26 98.133% * 98.8724% (0.77 7.88 320.05) = 99.997% kept QD1 ILE 79 - HN LEU 57 9.78 +/- 0.20 0.539% * 0.2509% (0.77 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 57 9.52 +/- 0.45 0.666% * 0.1038% (0.32 0.02 0.02) = 0.001% QG2 VAL 73 - HN LEU 57 11.78 +/- 0.18 0.175% * 0.2416% (0.74 0.02 0.02) = 0.000% QG1 VAL 82 - HN LEU 57 11.75 +/- 0.55 0.193% * 0.1189% (0.37 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 57 11.22 +/- 0.21 0.238% * 0.0721% (0.22 0.02 0.02) = 0.000% QD2 LEU 35 - HN LEU 57 14.68 +/- 0.66 0.049% * 0.0893% (0.27 0.02 0.02) = 0.000% QG2 VAL 4 - HN LEU 57 20.73 +/- 0.41 0.006% * 0.2509% (0.77 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.29, residual support = 320.0: O HB3 LEU 57 - HN LEU 57 2.77 +/- 0.09 99.929% * 98.9993% (0.88 8.29 320.05) = 100.000% kept QG2 THR 10 - HN LEU 57 9.52 +/- 0.45 0.065% * 0.1870% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 57 15.98 +/- 0.70 0.003% * 0.2324% (0.86 0.02 0.02) = 0.000% HG13 ILE 48 - HN LEU 57 16.02 +/- 0.36 0.003% * 0.0821% (0.30 0.02 0.02) = 0.000% QG2 THR 42 - HN LEU 57 22.53 +/- 0.46 0.000% * 0.1267% (0.47 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 57 45.81 +/- 9.27 0.000% * 0.2361% (0.87 0.02 0.02) = 0.000% QG LYS+ 118 - HN LEU 57 64.08 +/-14.13 0.000% * 0.1363% (0.50 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.58, 8.61, 126.56 ppm): 10 chemical-shift based assignments, quality = 0.841, support = 8.68, residual support = 320.0: O HB2 LEU 57 - HN LEU 57 2.29 +/- 0.06 98.793% * 98.5156% (0.84 8.68 320.05) = 99.997% kept QD LYS+ 58 - HN LEU 57 6.02 +/- 1.35 0.998% * 0.2398% (0.89 0.02 192.43) = 0.002% HB3 LYS+ 58 - HN LEU 57 6.74 +/- 0.11 0.153% * 0.1072% (0.40 0.02 192.43) = 0.000% HB3 GLN 49 - HN LEU 57 8.59 +/- 1.09 0.053% * 0.1358% (0.50 0.02 43.12) = 0.000% HG2 ARG+ 47 - HN LEU 57 14.61 +/- 0.71 0.002% * 0.2393% (0.89 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 57 16.03 +/- 0.32 0.001% * 0.1262% (0.47 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 57 18.82 +/- 0.87 0.000% * 0.1075% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 57 22.12 +/- 0.59 0.000% * 0.2269% (0.84 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 57 26.46 +/- 0.74 0.000% * 0.0667% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 57 57.18 +/-12.33 0.000% * 0.2351% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 102 (4.41, 8.61, 126.56 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 8.12, residual support = 65.2: O HA GLN 56 - HN LEU 57 2.36 +/- 0.09 99.913% * 98.6996% (0.87 8.12 65.20) = 100.000% kept HA1 GLY 59 - HN LEU 57 7.68 +/- 0.12 0.086% * 0.2457% (0.88 0.02 143.47) = 0.000% HA ASP- 70 - HN LEU 57 18.82 +/- 0.42 0.000% * 0.1304% (0.47 0.02 0.02) = 0.000% HB THR 42 - HN LEU 57 25.31 +/- 0.58 0.000% * 0.2288% (0.82 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 57 23.73 +/- 0.19 0.000% * 0.1111% (0.40 0.02 0.02) = 0.000% HA SER 103 - HN LEU 57 39.17 +/- 4.41 0.000% * 0.1703% (0.61 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 57 48.36 +/- 7.54 0.000% * 0.1604% (0.58 0.02 0.02) = 0.000% HA SER 113 - HN LEU 57 59.50 +/-12.16 0.000% * 0.1985% (0.71 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 57 53.36 +/- 9.49 0.000% * 0.0552% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 103 (8.60, 8.61, 126.56 ppm): 1 diagonal assignment: HN LEU 57 - HN LEU 57 (0.87) kept Peak 104 (3.42, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.611, support = 8.19, residual support = 320.0: O HA LEU 57 - HN LEU 57 2.88 +/- 0.01 100.000% *100.0000% (0.61 8.19 320.05) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.92, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 6.82, residual support = 65.2: HB3 GLN 56 - HN LEU 57 3.93 +/- 0.30 99.945% * 98.9328% (0.89 6.82 65.20) = 100.000% kept HB2 LEU 71 - HN LEU 57 15.61 +/- 0.28 0.028% * 0.1193% (0.37 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 57 18.35 +/- 1.53 0.011% * 0.2679% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 57 20.97 +/- 0.33 0.005% * 0.2424% (0.74 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 57 20.80 +/- 0.88 0.005% * 0.2107% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 57 23.84 +/- 0.37 0.002% * 0.1760% (0.54 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 57 22.03 +/- 0.46 0.004% * 0.0508% (0.16 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.797, support = 6.83, residual support = 147.6: QE PHE 51 - HN LEU 57 3.39 +/- 0.32 99.876% * 99.8285% (0.80 6.83 147.57) = 100.000% kept HD2 HIS 80 - HN LEU 57 10.47 +/- 0.58 0.124% * 0.1715% (0.47 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 107 (0.13, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 8.16, residual support = 320.0: QD2 LEU 57 - HN LEU 57 4.17 +/- 0.05 100.000% *100.0000% (0.84 8.16 320.05) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 108 (2.10, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 0.02, residual support = 65.2: HG3 GLN 56 - HN LEU 57 5.11 +/- 0.18 99.919% * 35.1955% (0.84 0.02 65.20) = 99.936% kept HB2 LEU 28 - HN LEU 57 18.24 +/- 0.31 0.049% * 36.8768% (0.88 0.02 0.02) = 0.051% HB2 LYS+ 34 - HN LEU 57 21.31 +/- 0.29 0.019% * 13.9639% (0.33 0.02 0.02) = 0.008% HB VAL 43 - HN LEU 57 23.05 +/- 0.88 0.013% * 13.9639% (0.33 0.02 0.02) = 0.005% Distance limit 4.86 A violated in 18 structures by 0.27 A, eliminated. Peak unassigned. Peak 109 (0.96, 8.61, 126.56 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 8.05, residual support = 320.0: HG LEU 57 - HN LEU 57 4.33 +/- 0.07 98.998% * 99.1135% (0.65 8.05 320.05) = 99.997% kept QG2 THR 10 - HN LEU 57 9.52 +/- 0.45 0.926% * 0.3266% (0.86 0.02 0.02) = 0.003% HG3 ARG+ 74 - HN LEU 57 15.86 +/- 0.59 0.042% * 0.2328% (0.61 0.02 0.02) = 0.000% QG2 VAL 43 - HN LEU 57 19.21 +/- 0.80 0.014% * 0.2328% (0.61 0.02 0.02) = 0.000% QG2 THR 41 - HN LEU 57 17.78 +/- 0.46 0.021% * 0.0942% (0.25 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 110 (6.71, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 8.47, residual support = 147.6: QD PHE 51 - HN LEU 57 4.02 +/- 0.21 99.974% * 99.7084% (0.71 8.47 147.57) = 100.000% kept QD TYR 5 - HN LEU 57 15.94 +/- 0.35 0.026% * 0.2916% (0.88 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.31, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 7.54, residual support = 65.2: HG2 GLN 56 - HN LEU 57 4.19 +/- 0.27 100.000% *100.0000% (0.88 7.54 65.20) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (9.38, 9.38, 126.12 ppm): 1 diagonal assignment: HN GLN 49 - HN GLN 49 (0.79) kept Peak 115 (4.94, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 5.99, residual support = 52.3: O HA ILE 48 - HN GLN 49 2.23 +/- 0.02 99.995% * 99.4426% (0.84 5.99 52.32) = 100.000% kept HA GLU- 19 - HN GLN 49 12.96 +/- 0.36 0.003% * 0.3627% (0.92 0.02 0.02) = 0.000% HA ASP- 6 - HN GLN 49 13.42 +/- 0.20 0.002% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.24, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.471, support = 6.73, residual support = 182.6: O HB2 GLN 49 - HN GLN 49 3.07 +/- 0.37 82.403% * 56.4661% (0.49 6.58 182.58) = 86.447% kept HG2 GLN 49 - HN GLN 49 4.07 +/- 0.26 17.079% * 42.7021% (0.32 7.68 182.58) = 13.550% kept HG2 MET 46 - HN GLN 49 8.01 +/- 0.65 0.423% * 0.2925% (0.84 0.02 0.02) = 0.002% HB VAL 84 - HN GLN 49 11.10 +/- 0.34 0.041% * 0.1341% (0.39 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLN 49 11.21 +/- 0.19 0.040% * 0.1113% (0.32 0.02 0.02) = 0.000% QG GLU- 94 - HN GLN 49 14.10 +/- 1.12 0.011% * 0.2368% (0.68 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLN 49 16.75 +/- 0.24 0.004% * 0.0571% (0.16 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.74, 9.38, 126.12 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 6.31, residual support = 52.3: QG2 ILE 48 - HN GLN 49 2.37 +/- 0.15 80.403% * 99.1503% (0.89 6.31 52.32) = 99.984% kept QD1 ILE 79 - HN GLN 49 3.06 +/- 0.09 18.057% * 0.0582% (0.16 0.02 3.93) = 0.013% QD1 LEU 61 - HN GLN 49 5.91 +/- 1.05 0.827% * 0.1618% (0.46 0.02 0.85) = 0.002% QD2 LEU 35 - HN GLN 49 6.53 +/- 0.61 0.209% * 0.3258% (0.92 0.02 0.02) = 0.001% QG2 THR 10 - HN GLN 49 6.16 +/- 0.33 0.278% * 0.1361% (0.38 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLN 49 7.06 +/- 0.30 0.122% * 0.0513% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HN GLN 49 7.45 +/- 0.56 0.104% * 0.0582% (0.16 0.02 43.12) = 0.000% QG2 VAL 4 - HN GLN 49 15.86 +/- 0.24 0.001% * 0.0582% (0.16 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.61, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 7.78, residual support = 182.6: O HB3 GLN 49 - HN GLN 49 3.22 +/- 0.45 94.550% * 98.2891% (0.68 7.78 182.58) = 99.995% kept HB2 ARG+ 47 - HN GLN 49 6.48 +/- 0.85 2.627% * 0.0609% (0.16 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN GLN 49 7.24 +/- 0.23 0.936% * 0.1065% (0.29 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN GLN 49 7.09 +/- 0.41 1.228% * 0.0688% (0.19 0.02 0.02) = 0.001% HB VAL 73 - HN GLN 49 9.72 +/- 0.22 0.161% * 0.1970% (0.53 0.02 0.02) = 0.000% QD LYS+ 58 - HN GLN 49 9.10 +/- 0.40 0.243% * 0.0609% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLN 49 10.24 +/- 0.45 0.131% * 0.1074% (0.29 0.02 43.12) = 0.000% QD LYS+ 66 - HN GLN 49 11.68 +/- 0.29 0.051% * 0.2659% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN GLN 49 12.68 +/- 0.36 0.031% * 0.1074% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLN 49 13.26 +/- 0.36 0.025% * 0.1306% (0.35 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 49 15.94 +/- 0.61 0.009% * 0.3357% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLN 49 15.80 +/- 0.64 0.009% * 0.1830% (0.49 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 49 49.85 +/-10.80 0.000% * 0.0867% (0.23 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 119 (5.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.853, support = 6.52, residual support = 30.2: HA ALA 81 - HN GLN 49 4.22 +/- 0.18 62.206% * 62.9415% (0.94 6.68 14.46) = 73.766% kept HA LEU 50 - HN GLN 49 4.59 +/- 0.02 37.741% * 36.8950% (0.61 6.05 74.32) = 26.234% kept HA TYR 22 - HN GLN 49 13.76 +/- 0.22 0.052% * 0.1634% (0.82 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 2.76, residual support = 3.93: HA ILE 79 - HN GLN 49 3.62 +/- 0.10 99.234% * 97.7865% (0.82 2.76 3.93) = 99.995% kept HA THR 10 - HN GLN 49 8.90 +/- 0.13 0.454% * 0.8142% (0.94 0.02 0.02) = 0.004% HA ASN 12 - HN GLN 49 10.88 +/- 0.21 0.136% * 0.5605% (0.65 0.02 0.02) = 0.001% HA ASP- 83 - HN GLN 49 10.59 +/- 0.14 0.162% * 0.2783% (0.32 0.02 0.02) = 0.000% HA ASP- 54 - HN GLN 49 15.85 +/- 0.09 0.014% * 0.5605% (0.65 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.916, support = 7.43, residual support = 170.8: HG3 GLN 49 - HN GLN 49 4.62 +/- 0.26 64.223% * 78.6148% (0.94 7.74 182.58) = 93.411% kept HB ILE 79 - HN GLN 49 5.75 +/- 0.06 17.501% * 20.2834% (0.61 3.08 3.93) = 6.568% kept HG3 GLU- 60 - HN GLN 49 6.22 +/- 0.64 12.942% * 0.0629% (0.29 0.02 7.13) = 0.015% HB2 LEU 31 - HN GLN 49 8.02 +/- 0.36 2.493% * 0.0566% (0.26 0.02 0.02) = 0.003% QB MET 18 - HN GLN 49 10.32 +/- 0.16 0.526% * 0.1631% (0.75 0.02 0.02) = 0.002% HG3 MET 46 - HN GLN 49 9.29 +/- 1.06 1.766% * 0.0357% (0.16 0.02 0.02) = 0.001% HB VAL 38 - HN GLN 49 11.11 +/- 0.40 0.345% * 0.0566% (0.26 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLN 49 13.01 +/- 0.27 0.129% * 0.0629% (0.29 0.02 0.02) = 0.000% QG MET 96 - HN GLN 49 16.64 +/- 1.20 0.033% * 0.1965% (0.91 0.02 0.02) = 0.000% HB VAL 97 - HN GLN 49 17.89 +/- 2.26 0.027% * 0.1880% (0.87 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLN 49 19.51 +/- 2.36 0.015% * 0.1317% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLN 49 53.17 +/-11.19 0.000% * 0.1479% (0.68 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.68, residual support = 111.1: HB2 HIS 80 - HN GLN 49 3.26 +/- 0.13 99.393% * 99.4826% (0.92 6.68 111.07) = 99.999% kept QB TYR 77 - HN GLN 49 7.72 +/- 0.12 0.579% * 0.2208% (0.68 0.02 0.02) = 0.001% HD2 ARG+ 74 - HN GLN 49 16.00 +/- 0.80 0.008% * 0.2434% (0.75 0.02 0.02) = 0.000% HA ARG+ 74 - HN GLN 49 13.52 +/- 0.34 0.020% * 0.0532% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 123 (6.99, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.06, residual support = 111.0: HD2 HIS 80 - HN GLN 49 4.27 +/- 0.19 85.243% * 99.8510% (0.87 7.07 111.07) = 99.974% kept QE PHE 51 - HN GLN 49 5.80 +/- 0.39 14.757% * 0.1490% (0.46 0.02 4.86) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (1.26, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 4.0, residual support = 45.6: HG LEU 50 - HN GLN 49 6.93 +/- 0.08 11.671% * 77.9503% (0.93 5.13 74.32) = 59.212% kept HG13 ILE 79 - HN GLN 49 5.94 +/- 0.08 29.554% * 20.8633% (0.53 2.40 3.93) = 40.131% kept HG LEU 31 - HN GLN 49 6.81 +/- 0.31 13.265% * 0.3005% (0.92 0.02 0.02) = 0.259% QG2 THR 10 - HN GLN 49 6.16 +/- 0.33 24.216% * 0.1547% (0.47 0.02 0.02) = 0.244% HB3 LEU 61 - HN GLN 49 7.49 +/- 0.68 9.010% * 0.1736% (0.53 0.02 0.85) = 0.102% HB3 LYS+ 58 - HN GLN 49 7.24 +/- 0.23 9.079% * 0.0619% (0.19 0.02 0.02) = 0.037% HB3 LEU 31 - HN GLN 49 8.76 +/- 0.30 2.992% * 0.0764% (0.23 0.02 0.02) = 0.015% QG LYS+ 21 - HN GLN 49 13.80 +/- 0.23 0.188% * 0.0473% (0.15 0.02 0.02) = 0.001% QG LYS+ 99 - HN GLN 49 20.63 +/- 2.63 0.025% * 0.1736% (0.53 0.02 0.02) = 0.000% QB ALA 116 - HN GLN 49 48.94 +/- 9.81 0.000% * 0.1983% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.12 A, kept and volume modified. Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.872, support = 0.0194, residual support = 0.16: HA ARG+ 47 - HN GLN 49 6.24 +/- 0.08 76.721% * 20.9903% (0.92 0.02 0.02) = 80.076% kept HA LEU 61 - HN GLN 49 7.89 +/- 0.28 19.175% * 17.8868% (0.79 0.02 0.85) = 17.054% kept HA PRO 17 - HN GLN 49 11.70 +/- 0.29 1.788% * 19.2050% (0.84 0.02 0.02) = 1.707% HA SER 67 - HN GLN 49 14.14 +/- 0.21 0.568% * 17.8868% (0.79 0.02 0.02) = 0.505% HA ASP- 15 - HN GLN 49 14.34 +/- 0.43 0.531% * 16.3654% (0.72 0.02 0.02) = 0.432% HA THR 42 - HN GLN 49 14.29 +/- 0.23 0.534% * 4.7676% (0.21 0.02 0.02) = 0.127% HA MET 18 - HN GLN 49 13.72 +/- 0.16 0.683% * 2.8981% (0.13 0.02 0.02) = 0.098% Distance limit 5.50 A violated in 20 structures by 0.51 A, eliminated. Peak unassigned. Peak 129 (0.63, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.48, support = 4.37, residual support = 21.6: O QB ALA 24 - HN ALA 24 2.08 +/- 0.07 98.578% * 98.9822% (0.48 4.37 21.61) = 99.992% kept QG1 VAL 4 - HN ALA 24 4.25 +/- 0.15 1.411% * 0.5416% (0.57 0.02 33.75) = 0.008% QD1 LEU 31 - HN ALA 24 9.88 +/- 0.70 0.010% * 0.1509% (0.16 0.02 0.02) = 0.000% QD1 ILE 48 - HN ALA 24 13.33 +/- 0.30 0.001% * 0.2232% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 17.36 +/- 0.25 0.000% * 0.1021% (0.11 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.53, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 4.01, residual support = 24.7: O HA PRO 23 - HN ALA 24 2.28 +/- 0.02 99.995% * 97.1101% (0.57 4.01 24.69) = 100.000% kept HA LYS+ 20 - HN ALA 24 12.58 +/- 0.11 0.004% * 0.4626% (0.54 0.02 0.02) = 0.000% HB THR 10 - HN ALA 24 18.56 +/- 0.21 0.000% * 0.1220% (0.14 0.02 0.02) = 0.000% HB THR 11 - HN ALA 24 21.62 +/- 0.18 0.000% * 0.2769% (0.33 0.02 0.02) = 0.000% HA SER 45 - HN ALA 24 23.59 +/- 0.47 0.000% * 0.4515% (0.53 0.02 0.02) = 0.000% HA MET 96 - HN ALA 24 21.01 +/- 1.14 0.000% * 0.1510% (0.18 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 24 22.05 +/- 0.38 0.000% * 0.2011% (0.24 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 24 25.74 +/- 1.85 0.000% * 0.4386% (0.52 0.02 0.02) = 0.000% HA THR 41 - HN ALA 24 25.46 +/- 0.20 0.000% * 0.4626% (0.54 0.02 0.02) = 0.000% HA TYR 100 - HN ALA 24 26.11 +/- 3.50 0.000% * 0.2381% (0.28 0.02 0.02) = 0.000% HA THR 14 - HN ALA 24 26.50 +/- 0.25 0.000% * 0.0857% (0.10 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.59, 8.00, 125.97 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 3.79, residual support = 21.6: O HA ALA 24 - HN ALA 24 2.84 +/- 0.04 95.581% * 99.0141% (0.57 3.79 21.61) = 99.994% kept HA2 GLY 25 - HN ALA 24 4.75 +/- 0.10 4.414% * 0.1303% (0.14 0.02 26.55) = 0.006% HA LYS+ 32 - HN ALA 24 15.16 +/- 0.21 0.004% * 0.3379% (0.37 0.02 0.02) = 0.000% HD3 PRO 17 - HN ALA 24 23.63 +/- 0.41 0.000% * 0.5177% (0.57 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 132 (4.37, 8.00, 125.97 ppm): 10 chemical-shift based assignments, quality = 0.564, support = 7.01, residual support = 33.8: HA VAL 4 - HN ALA 24 2.57 +/- 0.29 99.037% * 98.8699% (0.56 7.01 33.75) = 99.998% kept HB2 SER 67 - HN ALA 24 6.21 +/- 0.33 0.621% * 0.2497% (0.50 0.02 0.16) = 0.002% HA LYS+ 69 - HN ALA 24 6.98 +/- 0.15 0.292% * 0.0444% (0.09 0.02 32.92) = 0.000% HA ASP- 70 - HN ALA 24 10.64 +/- 0.07 0.023% * 0.0718% (0.14 0.02 2.21) = 0.000% HA LYS+ 66 - HN ALA 24 11.72 +/- 0.09 0.013% * 0.0570% (0.11 0.02 0.02) = 0.000% HA ALA 65 - HN ALA 24 14.22 +/- 0.11 0.004% * 0.1746% (0.35 0.02 0.02) = 0.000% HA ASP- 30 - HN ALA 24 12.95 +/- 0.17 0.007% * 0.0888% (0.18 0.02 0.02) = 0.000% HA ASN 29 - HN ALA 24 15.10 +/- 0.13 0.003% * 0.0718% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - HN ALA 24 18.86 +/- 0.38 0.001% * 0.2090% (0.42 0.02 0.02) = 0.000% HA ARG+ 110 - HN ALA 24 42.35 +/- 9.78 0.000% * 0.1630% (0.33 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.99, 8.00, 125.97 ppm): 1 diagonal assignment: HN ALA 24 - HN ALA 24 (0.53) kept Peak 134 (8.85, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 7.29, residual support = 57.1: T HN TYR 5 - HN ALA 24 4.23 +/- 0.24 99.948% * 99.6866% (0.55 7.29 57.05) = 100.000% kept HN THR 62 - HN ALA 24 15.93 +/- 0.46 0.037% * 0.0967% (0.20 0.02 0.02) = 0.000% HN MET 18 - HN ALA 24 18.48 +/- 0.24 0.015% * 0.2167% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.94, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.0887, support = 5.66, residual support = 24.7: HG3 PRO 23 - HN ALA 24 5.05 +/- 0.05 97.298% * 92.5545% (0.09 5.66 24.69) = 99.946% kept HB2 LEU 71 - HN ALA 24 9.54 +/- 0.21 2.155% * 2.0773% (0.56 0.02 0.02) = 0.050% HB3 GLU- 19 - HN ALA 24 16.38 +/- 0.12 0.083% * 2.0048% (0.54 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN ALA 24 12.99 +/- 0.35 0.341% * 0.4718% (0.13 0.02 0.02) = 0.002% HB2 MET 46 - HN ALA 24 19.35 +/- 0.86 0.032% * 0.7954% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - HN ALA 24 20.89 +/- 0.80 0.020% * 1.1150% (0.30 0.02 0.02) = 0.000% QB GLU- 94 - HN ALA 24 19.86 +/- 1.07 0.028% * 0.6541% (0.18 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ALA 24 18.33 +/- 0.14 0.042% * 0.3270% (0.09 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 1 structures by 0.01 A, kept. Peak 136 (1.77, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 4.93, residual support = 44.5: QB GLU- 3 - HN ALA 24 3.30 +/- 0.11 99.287% * 97.4246% (0.39 4.93 44.50) = 99.998% kept QD1 LEU 71 - HN ALA 24 7.92 +/- 0.11 0.528% * 0.2579% (0.26 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN ALA 24 11.96 +/- 0.27 0.045% * 0.5310% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ALA 24 12.71 +/- 0.36 0.032% * 0.5442% (0.54 0.02 0.02) = 0.000% HB2 LEU 61 - HN ALA 24 14.73 +/- 0.21 0.013% * 0.5753% (0.57 0.02 0.02) = 0.000% HB3 LEU 71 - HN ALA 24 11.25 +/- 0.20 0.065% * 0.1138% (0.11 0.02 0.02) = 0.000% QB ARG+ 78 - HN ALA 24 14.80 +/- 0.17 0.013% * 0.2159% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ALA 24 13.96 +/- 0.29 0.018% * 0.1007% (0.10 0.02 0.02) = 0.000% QB LYS+ 109 - HN ALA 24 35.89 +/- 8.13 0.000% * 0.2365% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 137 (2.33, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN ALA 24 19.80 +/- 0.47 73.241% * 45.7878% (0.24 0.02 0.02) = 69.804% kept HG2 GLN 56 - HN ALA 24 23.50 +/- 1.11 26.759% * 54.2122% (0.28 0.02 0.02) = 30.196% kept Distance limit 5.15 A violated in 20 structures by 13.64 A, eliminated. Peak unassigned. Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.453, support = 0.0199, residual support = 0.0199: HN GLY 53 - HN ALA 24 17.58 +/- 0.62 74.511% * 41.7713% (0.44 0.02 0.02) = 72.986% kept HN VAL 97 - HN ALA 24 21.58 +/- 1.95 23.945% * 47.4120% (0.50 0.02 0.02) = 26.622% kept HN LYS+ 118 - HN ALA 24 59.49 +/-16.41 1.544% * 10.8168% (0.11 0.02 0.02) = 0.392% Distance limit 5.49 A violated in 20 structures by 11.28 A, eliminated. Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 5.02, residual support = 44.4: HA GLU- 3 - HN ALA 24 4.78 +/- 0.09 71.180% * 96.5320% (0.42 5.02 44.50) = 99.887% kept HB THR 2 - HN ALA 24 7.10 +/- 0.40 6.989% * 0.5107% (0.55 0.02 0.89) = 0.052% HA THR 2 - HN ALA 24 6.31 +/- 0.18 13.586% * 0.2576% (0.28 0.02 0.89) = 0.051% HA MET 26 - HN ALA 24 6.88 +/- 0.08 8.035% * 0.0816% (0.09 0.02 28.27) = 0.010% HA1 GLY 76 - HN ALA 24 12.93 +/- 0.37 0.186% * 0.2372% (0.26 0.02 0.02) = 0.001% HA LYS+ 99 - HN ALA 24 24.33 +/- 3.16 0.006% * 0.5107% (0.55 0.02 0.02) = 0.000% HA LYS+ 92 - HN ALA 24 25.62 +/- 0.82 0.003% * 0.5107% (0.55 0.02 0.02) = 0.000% HA GLU- 101 - HN ALA 24 26.57 +/- 4.17 0.006% * 0.2175% (0.24 0.02 0.02) = 0.000% HB THR 85 - HN ALA 24 27.12 +/- 0.74 0.002% * 0.5006% (0.54 0.02 0.02) = 0.000% HA GLU- 94 - HN ALA 24 22.48 +/- 0.25 0.007% * 0.0816% (0.09 0.02 0.02) = 0.000% HA THR 85 - HN ALA 24 28.55 +/- 0.36 0.002% * 0.1178% (0.13 0.02 0.02) = 0.000% HA ALA 116 - HN ALA 24 56.17 +/-14.67 0.000% * 0.4420% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (6.43, 8.00, 125.97 ppm): 1 chemical-shift based assignment, quality = 0.516, support = 4.65, residual support = 57.1: QE TYR 5 - HN ALA 24 5.01 +/- 0.10 100.000% *100.0000% (0.52 4.65 57.05) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (7.42, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.575, support = 5.88, residual support = 28.3: HN MET 26 - HN ALA 24 4.25 +/- 0.09 99.994% * 99.4714% (0.57 5.88 28.27) = 100.000% kept HE21 GLN 49 - HN ALA 24 21.52 +/- 0.30 0.006% * 0.2458% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HN ALA 24 60.15 +/-15.33 0.000% * 0.2828% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.13, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 3.1, residual support = 25.8: HB3 LEU 68 - HN ALA 24 5.54 +/- 0.67 34.608% * 69.8749% (0.57 4.15 44.95) = 56.512% kept QG2 THR 2 - HN ALA 24 4.88 +/- 0.39 64.878% * 28.6813% (0.56 1.74 0.89) = 43.485% kept HB3 LYS+ 20 - HN ALA 24 11.74 +/- 0.11 0.311% * 0.3024% (0.52 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN ALA 24 16.89 +/- 0.45 0.036% * 0.3365% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 24 14.54 +/- 0.11 0.086% * 0.1041% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 17.36 +/- 0.25 0.030% * 0.2916% (0.50 0.02 0.02) = 0.000% QG2 THR 14 - HN ALA 24 19.24 +/- 0.29 0.016% * 0.3342% (0.57 0.02 0.02) = 0.000% QG2 THR 11 - HN ALA 24 16.98 +/- 0.16 0.034% * 0.0751% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (4.21, 8.34, 125.55 ppm): 10 chemical-shift based assignments, quality = 0.466, support = 4.07, residual support = 28.3: O HA THR 2 - HN GLU- 3 2.15 +/- 0.00 79.851% * 51.2871% (0.50 3.83 21.70) = 82.141% kept O HA GLU- 3 - HN GLU- 3 2.77 +/- 0.19 19.090% * 46.6217% (0.33 5.19 58.56) = 17.851% kept HB THR 2 - HN GLU- 3 4.43 +/- 0.08 1.058% * 0.3659% (0.68 0.02 21.70) = 0.008% HA1 GLY 76 - HN GLU- 3 15.38 +/- 0.27 0.001% * 0.2536% (0.47 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 3 27.67 +/- 3.87 0.000% * 0.3659% (0.68 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 3 30.25 +/- 0.74 0.000% * 0.3659% (0.68 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 3 29.58 +/- 4.82 0.000% * 0.0822% (0.15 0.02 0.02) = 0.000% HB THR 85 - HN GLU- 3 31.68 +/- 0.84 0.000% * 0.2821% (0.52 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 3 56.51 +/-16.14 0.000% * 0.2239% (0.41 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 3 33.20 +/- 0.40 0.000% * 0.1518% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.12, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.63, residual support = 21.7: QG2 THR 2 - HN GLU- 3 3.10 +/- 0.08 99.888% * 96.8996% (0.68 3.63 21.70) = 99.999% kept HB3 LEU 68 - HN GLU- 3 10.02 +/- 0.59 0.097% * 0.4975% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 3 15.32 +/- 0.20 0.007% * 0.5341% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLU- 3 17.77 +/- 0.22 0.003% * 0.2623% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLU- 3 20.88 +/- 0.49 0.001% * 0.4975% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 20.83 +/- 0.21 0.001% * 0.4719% (0.60 0.02 0.02) = 0.000% QG2 THR 14 - HN GLU- 3 22.50 +/- 0.28 0.001% * 0.5282% (0.67 0.02 0.02) = 0.000% QG2 THR 11 - HN GLU- 3 20.43 +/- 0.20 0.001% * 0.2023% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN GLU- 3 20.14 +/- 0.68 0.001% * 0.1066% (0.13 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.79, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.612, support = 5.06, residual support = 58.6: O QB GLU- 3 - HN GLU- 3 2.31 +/- 0.26 99.996% * 98.9865% (0.61 5.06 58.56) = 100.000% kept HB3 LYS+ 66 - HN GLU- 3 15.18 +/- 0.42 0.001% * 0.2822% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 3 15.76 +/- 0.33 0.001% * 0.2646% (0.41 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 3 19.39 +/- 0.21 0.000% * 0.1793% (0.28 0.02 0.02) = 0.000% HG LEU 35 - HN GLU- 3 19.03 +/- 0.69 0.000% * 0.0764% (0.12 0.02 0.02) = 0.000% HB2 LEU 35 - HN GLU- 3 20.60 +/- 0.75 0.000% * 0.0764% (0.12 0.02 0.02) = 0.000% HB3 MET 46 - HN GLU- 3 24.03 +/- 0.39 0.000% * 0.1346% (0.21 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 147 (4.78, 8.34, 125.55 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLU- 3 21.70 +/- 0.26 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 4.83 A violated in 20 structures by 16.87 A, eliminated. Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 5 chemical-shift based assignments, quality = 0.286, support = 3.43, residual support = 40.7: QB ALA 24 - HN GLU- 3 4.48 +/- 0.14 85.548% * 32.3143% (0.23 3.36 44.50) = 74.349% kept QG1 VAL 4 - HN GLU- 3 6.06 +/- 0.14 14.314% * 66.6289% (0.44 3.65 29.54) = 25.650% kept QD1 LEU 31 - HN GLU- 3 13.81 +/- 0.73 0.104% * 0.4316% (0.52 0.02 0.02) = 0.001% QD1 ILE 48 - HN GLU- 3 17.26 +/- 0.34 0.026% * 0.5064% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 20.83 +/- 0.21 0.008% * 0.1187% (0.14 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.19, 8.34, 125.55 ppm): 13 chemical-shift based assignments, quality = 0.676, support = 4.59, residual support = 58.6: HG2 GLU- 3 - HN GLU- 3 4.32 +/- 0.02 95.603% * 96.6354% (0.68 4.59 58.56) = 99.988% kept HG2 PRO 23 - HN GLU- 3 8.00 +/- 0.23 2.426% * 0.1311% (0.21 0.02 0.02) = 0.003% HB2 LEU 68 - HN GLU- 3 9.80 +/- 0.83 0.807% * 0.3809% (0.61 0.02 0.02) = 0.003% HB2 MET 26 - HN GLU- 3 9.87 +/- 0.44 0.706% * 0.4099% (0.66 0.02 0.02) = 0.003% HG LEU 68 - HN GLU- 3 10.89 +/- 0.80 0.417% * 0.4099% (0.66 0.02 0.02) = 0.002% HG3 GLU- 19 - HN GLU- 3 19.06 +/- 0.30 0.013% * 0.3809% (0.61 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 3 23.65 +/- 3.14 0.005% * 0.3084% (0.50 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 3 27.01 +/- 4.62 0.005% * 0.3401% (0.55 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 3 25.40 +/- 0.25 0.002% * 0.3084% (0.50 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 3 27.09 +/- 0.50 0.002% * 0.4099% (0.66 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 3 20.59 +/- 0.40 0.008% * 0.0744% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 3 23.70 +/- 0.32 0.004% * 0.1449% (0.23 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 3 24.11 +/- 0.48 0.003% * 0.0655% (0.11 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 150 (8.34, 8.34, 125.55 ppm): 1 diagonal assignment: HN GLU- 3 - HN GLU- 3 (0.66) kept Peak 152 (4.08, 8.34, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.679, support = 0.02, residual support = 2.35: HA1 GLY 25 - HN GLU- 3 8.07 +/- 0.30 99.660% * 25.5090% (0.68 0.02 2.35) = 99.804% kept HA LYS+ 120 - HN GLU- 3 64.70 +/-20.22 0.105% * 14.4741% (0.39 0.02 0.02) = 0.060% HA THR 106 - HN GLU- 3 37.08 +/- 7.73 0.094% * 14.4741% (0.39 0.02 0.02) = 0.054% HB2 SER 45 - HN GLU- 3 29.29 +/- 0.46 0.045% * 22.9281% (0.61 0.02 0.02) = 0.040% HB THR 106 - HN GLU- 3 37.71 +/- 7.85 0.047% * 15.5064% (0.41 0.02 0.02) = 0.028% HA1 GLY 40 - HN GLU- 3 28.79 +/- 0.50 0.049% * 7.1082% (0.19 0.02 0.02) = 0.014% Distance limit 4.96 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 3.21, residual support = 29.5: HA VAL 4 - HN GLU- 3 5.18 +/- 0.08 95.216% * 96.6772% (0.50 3.21 29.54) = 99.968% kept HB2 SER 67 - HN GLU- 3 9.44 +/- 0.39 2.672% * 0.8269% (0.68 0.02 0.02) = 0.024% HA LYS+ 69 - HN GLU- 3 10.01 +/- 0.21 1.842% * 0.3407% (0.28 0.02 0.02) = 0.007% HA LYS+ 66 - HN GLU- 3 14.95 +/- 0.30 0.166% * 0.4034% (0.33 0.02 0.02) = 0.001% HA ALA 65 - HN GLU- 3 17.88 +/- 0.30 0.057% * 0.7650% (0.63 0.02 0.02) = 0.000% HA ASN 29 - HN GLU- 3 19.47 +/- 0.21 0.034% * 0.4692% (0.39 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLU- 3 22.77 +/- 0.42 0.013% * 0.3110% (0.26 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 3 43.50 +/-10.71 0.002% * 0.2066% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (-1.14, 8.16, 125.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (4.79, 8.16, 125.14 ppm): 1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02: HA GLN 49 - HN ALA 116 59.51 +/-12.00 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 54.01 A, eliminated. Peak unassigned. Peak 156 (1.28, 8.16, 125.14 ppm): 11 chemical-shift based assignments, quality = 0.119, support = 1.0, residual support = 4.54: O QB ALA 116 - HN ALA 116 2.67 +/- 0.22 100.000% * 89.1090% (0.12 1.00 4.54) = 100.000% kept QG LYS+ 21 - HN ALA 116 47.88 +/-14.15 0.000% * 1.2351% (0.08 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 116 43.27 +/- 3.99 0.000% * 1.7981% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 116 48.66 +/-12.32 0.000% * 0.8275% (0.06 0.02 0.02) = 0.000% HG13 ILE 79 - HN ALA 116 57.01 +/-13.54 0.000% * 1.7981% (0.12 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 116 53.59 +/-11.49 0.000% * 1.5019% (0.10 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 116 54.17 +/-11.52 0.000% * 0.8061% (0.05 0.02 0.02) = 0.000% HG LEU 50 - HN ALA 116 60.19 +/-13.76 0.000% * 1.1632% (0.08 0.02 0.02) = 0.000% HG12 ILE 48 - HN ALA 116 55.37 +/-10.38 0.000% * 0.6133% (0.04 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 116 54.07 +/- 7.68 0.000% * 0.6748% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 116 62.26 +/-13.05 0.000% * 0.4727% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.78, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 5.97, residual support = 136.2: QD1 LEU 61 - HN LEU 61 3.55 +/- 0.56 77.548% * 32.5858% (0.15 7.24 199.31) = 63.159% kept QD2 LEU 28 - HN LEU 61 4.55 +/- 0.53 22.081% * 66.7464% (0.61 3.78 28.10) = 36.838% kept QD2 LEU 7 - HN LEU 61 9.91 +/- 0.68 0.206% * 0.3926% (0.67 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 61 10.30 +/- 0.43 0.164% * 0.2753% (0.47 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 158 (4.88, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 5.48, residual support = 36.9: O HA GLU- 60 - HN LEU 61 2.21 +/- 0.01 99.938% * 99.1530% (0.50 5.48 36.89) = 100.000% kept HA ILE 79 - HN LEU 61 7.65 +/- 0.18 0.059% * 0.1424% (0.20 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 61 13.13 +/- 0.36 0.002% * 0.4645% (0.64 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 61 17.65 +/- 0.23 0.000% * 0.2401% (0.33 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.82, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.391, support = 0.019, residual support = 5.23: HB2 LEU 50 - HN LEU 61 6.07 +/- 0.22 86.308% * 9.8197% (0.33 0.02 6.92) = 75.566% kept HB3 MET 46 - HN LEU 61 10.59 +/- 0.70 3.404% * 25.9327% (0.87 0.02 0.02) = 7.871% kept HG LEU 35 - HN LEU 61 10.91 +/- 0.74 2.906% * 23.4649% (0.79 0.02 0.02) = 6.079% kept HG2 LYS+ 32 - HN LEU 61 9.94 +/- 0.47 4.917% * 12.7355% (0.43 0.02 0.02) = 5.583% kept HB2 LEU 35 - HN LEU 61 11.22 +/- 0.55 2.313% * 23.4649% (0.79 0.02 0.02) = 4.838% QB GLU- 3 - HN LEU 61 17.50 +/- 0.26 0.152% * 4.5822% (0.15 0.02 0.02) = 0.062% Distance limit 4.57 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 6.67, residual support = 36.9: HG2 GLU- 60 - HN LEU 61 3.73 +/- 0.34 100.000% *100.0000% (0.87 6.67 36.89) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 161 (1.55, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 7.96, residual support = 199.3: HG LEU 61 - HN LEU 61 3.27 +/- 0.59 95.285% * 98.4737% (0.71 7.96 199.31) = 99.993% kept HB3 LYS+ 58 - HN LEU 61 6.48 +/- 0.23 2.295% * 0.1820% (0.52 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN LEU 61 7.14 +/- 0.86 1.638% * 0.0688% (0.20 0.02 0.02) = 0.001% QD LYS+ 58 - HN LEU 61 8.43 +/- 0.63 0.482% * 0.0771% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LEU 61 9.58 +/- 0.27 0.230% * 0.1385% (0.40 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 61 14.28 +/- 0.51 0.021% * 0.2853% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LEU 61 15.03 +/- 0.28 0.015% * 0.2771% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 61 13.82 +/- 0.86 0.026% * 0.1270% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LEU 61 16.74 +/- 0.69 0.008% * 0.2475% (0.71 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 61 51.39 +/- 9.76 0.000% * 0.0541% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 61 59.41 +/-11.85 0.000% * 0.0688% (0.20 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 162 (1.25, 8.61, 125.36 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 7.96, residual support = 199.3: O HB3 LEU 61 - HN LEU 61 3.48 +/- 0.26 95.919% * 99.2559% (0.87 7.96 199.31) = 99.997% kept HB3 LYS+ 58 - HN LEU 61 6.48 +/- 0.23 2.505% * 0.0408% (0.14 0.02 0.02) = 0.001% HG LEU 50 - HN LEU 61 8.11 +/- 0.21 0.641% * 0.1543% (0.54 0.02 6.92) = 0.001% HG LEU 31 - HN LEU 61 8.90 +/- 0.42 0.381% * 0.2037% (0.71 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 61 10.30 +/- 0.43 0.153% * 0.1378% (0.48 0.02 0.02) = 0.000% HG13 ILE 79 - HN LEU 61 8.88 +/- 0.27 0.374% * 0.0393% (0.14 0.02 0.02) = 0.000% QG2 THR 85 - HN LEU 61 14.35 +/- 0.53 0.021% * 0.0785% (0.27 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 61 19.39 +/- 2.18 0.005% * 0.0393% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 61 50.33 +/- 8.88 0.000% * 0.0504% (0.17 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 163 (1.04, 8.61, 125.36 ppm): 5 chemical-shift based assignments, quality = 0.331, support = 7.96, residual support = 61.8: QG2 THR 62 - HN LEU 61 3.11 +/- 0.14 92.283% * 98.6353% (0.33 7.96 61.85) = 99.975% kept HB3 LEU 50 - HN LEU 61 5.19 +/- 0.23 4.727% * 0.2961% (0.40 0.02 6.92) = 0.015% QD2 LEU 71 - HN LEU 61 5.61 +/- 0.22 2.917% * 0.2961% (0.40 0.02 0.29) = 0.009% QG2 THR 10 - HN LEU 61 10.30 +/- 0.43 0.073% * 0.6568% (0.88 0.02 0.02) = 0.001% QG2 THR 106 - HN LEU 61 31.64 +/- 5.11 0.000% * 0.1157% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.61, 8.61, 125.36 ppm): 1 diagonal assignment: HN LEU 61 - HN LEU 61 (0.85) kept Peak 166 (9.11, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 5.37, residual support = 26.8: T HN ILE 48 - HN LEU 61 4.69 +/- 0.39 99.888% * 99.9420% (0.87 5.37 26.76) = 100.000% kept HN ILE 9 - HN LEU 61 14.75 +/- 0.25 0.112% * 0.0580% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (2.19, 8.61, 125.36 ppm): 12 chemical-shift based assignments, quality = 0.245, support = 3.14, residual support = 26.8: HB ILE 48 - HN LEU 61 3.77 +/- 0.26 99.192% * 82.9336% (0.25 3.14 26.76) = 99.982% kept QG GLU- 89 - HN LEU 61 10.28 +/- 0.53 0.279% * 1.8978% (0.88 0.02 0.02) = 0.006% HG LEU 68 - HN LEU 61 10.75 +/- 1.01 0.251% * 1.8978% (0.88 0.02 0.02) = 0.006% HB2 LEU 68 - HN LEU 61 11.53 +/- 0.91 0.142% * 1.8602% (0.87 0.02 0.02) = 0.003% HB2 MET 26 - HN LEU 61 14.19 +/- 0.69 0.038% * 1.8978% (0.88 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LEU 61 13.97 +/- 0.32 0.040% * 0.9237% (0.43 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 61 16.88 +/- 1.62 0.016% * 1.6462% (0.77 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 61 16.22 +/- 0.31 0.016% * 1.0744% (0.50 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 61 19.60 +/- 0.39 0.005% * 1.8810% (0.87 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 61 19.92 +/- 0.54 0.005% * 1.8602% (0.87 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 61 22.01 +/- 3.06 0.004% * 1.7519% (0.81 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 61 17.71 +/- 0.33 0.010% * 0.3756% (0.17 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.67, support = 0.019, residual support = 0.802: HG3 GLN 49 - HN LEU 61 4.94 +/- 0.73 92.468% * 14.6511% (0.71 0.02 0.85) = 94.822% kept HB2 LEU 31 - HN LEU 61 8.84 +/- 0.38 4.090% * 12.5684% (0.61 0.02 0.02) = 3.598% HB ILE 79 - HN LEU 61 9.81 +/- 0.24 1.941% * 4.5624% (0.22 0.02 0.02) = 0.620% HB2 GLN 56 - HN LEU 61 13.21 +/- 0.33 0.316% * 13.2864% (0.64 0.02 0.02) = 0.293% QG MET 96 - HN LEU 61 14.02 +/- 0.94 0.229% * 11.0977% (0.54 0.02 0.02) = 0.178% HB VAL 97 - HN LEU 61 15.27 +/- 1.92 0.232% * 9.6265% (0.46 0.02 0.02) = 0.156% HB VAL 38 - HN LEU 61 15.33 +/- 0.44 0.135% * 12.5684% (0.61 0.02 0.02) = 0.119% HB VAL 43 - HN LEU 61 13.21 +/- 0.92 0.359% * 4.5624% (0.22 0.02 0.02) = 0.115% QB MET 18 - HN LEU 61 14.82 +/- 0.26 0.161% * 6.8671% (0.33 0.02 0.02) = 0.077% QB LYS+ 99 - HN LEU 61 18.09 +/- 1.96 0.069% * 4.5624% (0.22 0.02 0.02) = 0.022% HB VAL 114 - HN LEU 61 54.81 +/-10.00 0.000% * 5.6473% (0.27 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 9 structures by 0.36 A, eliminated. Peak unassigned. Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 5.38, residual support = 28.1: QD1 LEU 28 - HN LEU 61 4.15 +/- 0.47 100.000% *100.0000% (0.50 5.38 28.10) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 8.82, residual support = 61.8: HN THR 62 - HN LEU 61 3.25 +/- 0.13 99.926% * 99.5611% (0.43 8.82 61.85) = 100.000% kept HN ARG+ 78 - HN LEU 61 10.88 +/- 0.16 0.074% * 0.4389% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.91, 8.92, 125.25 ppm): 1 diagonal assignment: HN LEU 7 - HN LEU 7 (0.92) kept Peak 173 (4.96, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.916, support = 5.76, residual support = 49.6: O HA ASP- 6 - HN LEU 7 2.26 +/- 0.00 99.547% * 99.3505% (0.92 5.76 49.55) = 99.999% kept HA GLU- 19 - HN LEU 7 5.58 +/- 0.20 0.449% * 0.3046% (0.81 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 7 12.26 +/- 0.21 0.004% * 0.3450% (0.92 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 174 (1.66, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 7.72, residual support = 188.7: O HB2 LEU 7 - HN LEU 7 2.83 +/- 0.05 72.001% * 49.3844% (0.84 7.95 188.69) = 71.767% kept HG LEU 7 - HN LEU 7 3.60 +/- 0.77 27.954% * 50.0410% (0.95 7.13 188.69) = 28.233% kept HG2 LYS+ 34 - HN LEU 7 9.85 +/- 0.26 0.042% * 0.0251% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 7 16.97 +/- 0.82 0.002% * 0.0442% (0.30 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 7 24.67 +/- 3.29 0.000% * 0.1419% (0.96 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 7 22.03 +/- 2.35 0.000% * 0.0642% (0.43 0.02 0.02) = 0.000% QB LYS+ 118 - HN LEU 7 53.98 +/-15.13 0.000% * 0.1428% (0.97 0.02 0.02) = 0.000% QD LYS+ 119 - HN LEU 7 57.35 +/-16.71 0.000% * 0.0868% (0.59 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 7 60.10 +/-17.19 0.000% * 0.0697% (0.47 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 175 (1.34, 8.92, 125.25 ppm): 12 chemical-shift based assignments, quality = 0.408, support = 6.32, residual support = 132.7: O HB3 LEU 7 - HN LEU 7 3.81 +/- 0.02 70.104% * 29.7547% (0.27 7.23 188.69) = 66.538% kept HB2 LYS+ 20 - HN LEU 7 4.79 +/- 0.12 17.808% * 46.9115% (0.81 3.80 17.92) = 26.648% kept HB3 LYS+ 21 - HN LEU 7 5.42 +/- 0.46 9.917% * 21.4971% (0.19 7.34 35.05) = 6.800% kept HG2 LYS+ 20 - HN LEU 7 7.05 +/- 0.13 1.755% * 0.2148% (0.70 0.02 17.92) = 0.012% HB3 LEU 35 - HN LEU 7 11.32 +/- 0.19 0.102% * 0.2952% (0.97 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 7 10.42 +/- 0.14 0.168% * 0.0921% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 7 12.44 +/- 0.35 0.059% * 0.2369% (0.78 0.02 0.02) = 0.000% HB3 LEU 28 - HN LEU 7 13.58 +/- 0.58 0.036% * 0.2471% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 7 13.08 +/- 0.18 0.043% * 0.1674% (0.55 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 7 17.24 +/- 0.45 0.008% * 0.1440% (0.47 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 7 36.75 +/- 9.76 0.000% * 0.1440% (0.47 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 7 59.51 +/-17.03 0.000% * 0.2952% (0.97 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 176 (5.38, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 7.09, residual support = 35.1: HA LYS+ 21 - HN LEU 7 2.82 +/- 0.13 98.514% * 99.8892% (0.84 7.09 35.05) = 99.998% kept HA TYR 5 - HN LEU 7 5.70 +/- 0.05 1.486% * 0.1108% (0.33 0.02 50.62) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 177 (0.84, 8.92, 125.25 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 0.358, residual support = 0.638: QD1 ILE 9 - HN LEU 7 4.72 +/- 0.07 68.084% * 27.0881% (0.81 0.34 0.65) = 89.297% kept QG2 ILE 9 - HN LEU 7 7.92 +/- 0.07 3.071% * 59.4150% (0.89 0.67 0.65) = 8.834% kept QG2 ILE 79 - HN LEU 7 6.50 +/- 0.17 10.089% * 1.9167% (0.96 0.02 0.02) = 0.936% QD1 LEU 68 - HN LEU 7 6.12 +/- 0.40 15.195% * 1.0948% (0.55 0.02 0.02) = 0.805% QD1 LEU 50 - HN LEU 7 8.58 +/- 0.26 1.934% * 0.4305% (0.22 0.02 0.02) = 0.040% QG2 THR 10 - HN LEU 7 10.42 +/- 0.14 0.594% * 1.3533% (0.68 0.02 0.02) = 0.039% QD2 LEU 37 - HN LEU 7 11.74 +/- 0.88 0.316% * 0.9413% (0.47 0.02 0.02) = 0.014% QD2 LEU 61 - HN LEU 7 11.11 +/- 0.83 0.452% * 0.4822% (0.24 0.02 0.02) = 0.011% QG2 VAL 39 - HN LEU 7 14.05 +/- 0.30 0.099% * 1.8293% (0.92 0.02 0.02) = 0.009% HG LEU 71 - HN LEU 7 14.09 +/- 0.15 0.097% * 1.7851% (0.89 0.02 0.02) = 0.008% QG2 VAL 84 - HN LEU 7 15.81 +/- 0.21 0.049% * 1.9295% (0.97 0.02 0.02) = 0.005% QG1 VAL 84 - HN LEU 7 18.12 +/- 0.31 0.021% * 1.7343% (0.87 0.02 0.02) = 0.002% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 5.24, residual support = 49.5: HB2 ASP- 6 - HN LEU 7 3.75 +/- 0.08 83.609% * 99.2580% (0.89 5.24 49.55) = 99.989% kept HB2 TYR 5 - HN LEU 7 4.93 +/- 0.09 16.375% * 0.0556% (0.13 0.02 50.62) = 0.011% HG2 GLU- 36 - HN LEU 7 16.88 +/- 0.28 0.010% * 0.2981% (0.70 0.02 0.02) = 0.000% QB ASN 88 - HN LEU 7 18.38 +/- 0.51 0.006% * 0.3883% (0.92 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 179 (5.16, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 7.4, residual support = 188.7: O HA LEU 7 - HN LEU 7 2.94 +/- 0.00 99.981% * 99.8902% (0.89 7.40 188.69) = 100.000% kept HA PHE 51 - HN LEU 7 12.21 +/- 0.11 0.019% * 0.1098% (0.36 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 180 (2.60, 8.92, 125.25 ppm): 8 chemical-shift based assignments, quality = 0.831, support = 5.18, residual support = 49.7: HB3 ASP- 6 - HN LEU 7 4.22 +/- 0.14 78.548% * 57.0849% (0.84 5.34 49.55) = 85.876% kept HB3 TYR 5 - HN LEU 7 5.44 +/- 0.14 17.659% * 41.7168% (0.78 4.23 50.62) = 14.109% kept HB3 ASP- 75 - HN LEU 7 7.43 +/- 0.42 2.892% * 0.2459% (0.97 0.02 2.13) = 0.014% QG MET 18 - HN LEU 7 9.39 +/- 0.31 0.681% * 0.0840% (0.33 0.02 0.02) = 0.001% HB3 HIS 80 - HN LEU 7 11.71 +/- 0.14 0.173% * 0.2378% (0.93 0.02 0.02) = 0.001% QB ASN 29 - HN LEU 7 14.99 +/- 0.24 0.040% * 0.1973% (0.78 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LEU 7 21.09 +/- 1.51 0.006% * 0.2275% (0.89 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 7 25.30 +/- 3.77 0.003% * 0.2058% (0.81 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 181 (1.51, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.478, support = 6.32, residual support = 32.5: QD LYS+ 21 - HN LEU 7 6.22 +/- 0.16 16.697% * 68.7312% (0.74 6.23 35.05) = 46.740% kept HB2 LYS+ 21 - HN LEU 7 4.84 +/- 0.57 69.999% * 16.1269% (0.15 7.24 35.05) = 45.976% kept HG12 ILE 9 - HN LEU 7 6.53 +/- 0.29 12.721% * 14.0488% (0.87 1.09 0.65) = 7.279% kept HB3 LYS+ 58 - HN LEU 7 13.08 +/- 0.18 0.184% * 0.2417% (0.81 0.02 0.02) = 0.002% QD LYS+ 32 - HN LEU 7 13.83 +/- 0.66 0.137% * 0.2730% (0.92 0.02 0.02) = 0.002% QG LYS+ 33 - HN LEU 7 13.57 +/- 0.71 0.150% * 0.1751% (0.59 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN LEU 7 16.48 +/- 0.53 0.047% * 0.2096% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LEU 7 15.57 +/- 0.30 0.065% * 0.0643% (0.22 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 7 55.60 +/-15.43 0.000% * 0.1294% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 182 (8.75, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.471, support = 8.26, residual support = 17.9: HN LYS+ 20 - HN LEU 7 3.78 +/- 0.20 99.898% * 99.6594% (0.47 8.26 17.92) = 100.000% kept HN LYS+ 32 - HN LEU 7 12.04 +/- 0.18 0.102% * 0.3406% (0.67 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 3.54, residual support = 17.9: HA LYS+ 20 - HN LEU 7 5.28 +/- 0.14 92.653% * 96.2059% (0.84 3.54 17.92) = 99.961% kept HA PRO 23 - HN LEU 7 8.62 +/- 0.17 4.973% * 0.6258% (0.97 0.02 0.02) = 0.035% HB THR 10 - HN LEU 7 10.05 +/- 0.19 1.963% * 0.1098% (0.17 0.02 0.02) = 0.002% HB THR 11 - HN LEU 7 14.27 +/- 0.14 0.238% * 0.4309% (0.67 0.02 0.02) = 0.001% HA THR 41 - HN LEU 7 20.78 +/- 0.22 0.025% * 0.6217% (0.96 0.02 0.02) = 0.000% HA SER 45 - HN LEU 7 21.01 +/- 0.25 0.024% * 0.5239% (0.81 0.02 0.02) = 0.000% HA THR 14 - HN LEU 7 17.66 +/- 0.25 0.067% * 0.1564% (0.24 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 7 22.68 +/- 2.00 0.019% * 0.5023% (0.78 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 7 21.28 +/- 0.51 0.022% * 0.3300% (0.51 0.02 0.02) = 0.000% HA MET 96 - HN LEU 7 23.58 +/- 1.28 0.012% * 0.2579% (0.40 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 7 28.48 +/- 2.64 0.004% * 0.2354% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 185 (8.11, 8.92, 125.25 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 5.95, residual support = 48.7: T HN GLU- 8 - HN LEU 7 4.48 +/- 0.01 99.259% * 98.1985% (0.74 5.95 48.66) = 99.998% kept HN GLY 25 - HN LEU 7 11.20 +/- 0.22 0.408% * 0.1775% (0.40 0.02 0.02) = 0.001% T HN LEU 71 - HN LEU 7 13.31 +/- 0.11 0.144% * 0.2965% (0.67 0.02 0.02) = 0.000% HN THR 2 - HN LEU 7 14.47 +/- 0.34 0.088% * 0.4317% (0.97 0.02 0.02) = 0.000% HN ASP- 54 - HN LEU 7 14.20 +/- 0.49 0.100% * 0.0854% (0.19 0.02 0.02) = 0.000% HN THR 106 - HN LEU 7 36.06 +/- 7.45 0.001% * 0.3872% (0.87 0.02 0.02) = 0.000% HN LYS+ 119 - HN LEU 7 61.92 +/-17.60 0.000% * 0.4232% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.73, 8.73, 125.08 ppm): 1 diagonal assignment: HN LYS+ 20 - HN LYS+ 20 (0.89) kept Peak 188 (4.92, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 7.69, residual support = 73.5: O HA GLU- 19 - HN LYS+ 20 2.22 +/- 0.02 99.997% * 99.7040% (0.30 7.69 73.53) = 100.000% kept HA ILE 48 - HN LYS+ 20 12.80 +/- 0.24 0.003% * 0.1663% (0.19 0.02 0.02) = 0.000% HA GLU- 60 - HN LYS+ 20 17.00 +/- 0.38 0.001% * 0.1297% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 189 (1.34, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.841, support = 8.52, residual support = 186.2: O HB2 LYS+ 20 - HN LYS+ 20 2.78 +/- 0.03 93.583% * 98.2145% (0.84 8.52 186.20) = 99.990% kept HG2 LYS+ 20 - HN LYS+ 20 4.70 +/- 0.09 4.022% * 0.1826% (0.67 0.02 186.20) = 0.008% HB3 LEU 7 - HN LYS+ 20 5.94 +/- 0.16 1.006% * 0.0820% (0.30 0.02 17.92) = 0.001% HB3 LYS+ 21 - HN LYS+ 20 5.76 +/- 0.38 1.288% * 0.0465% (0.17 0.02 121.36) = 0.001% HB3 LEU 35 - HN LYS+ 20 10.58 +/- 0.28 0.031% * 0.2634% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 20 9.57 +/- 0.09 0.056% * 0.0822% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 20 14.82 +/- 0.40 0.004% * 0.2031% (0.74 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 20 15.24 +/- 0.52 0.004% * 0.2306% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 20 15.28 +/- 0.27 0.003% * 0.1519% (0.55 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 20 17.62 +/- 0.38 0.001% * 0.1398% (0.51 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 20 35.69 +/-10.56 0.000% * 0.1398% (0.51 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 20 58.65 +/-16.99 0.000% * 0.2634% (0.96 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.12, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.839, support = 8.83, residual support = 186.2: O HB3 LYS+ 20 - HN LYS+ 20 3.73 +/- 0.03 51.285% * 53.6410% (0.92 8.62 186.20) = 55.862% kept HG3 LYS+ 20 - HN LYS+ 20 3.78 +/- 0.11 47.553% * 45.7067% (0.74 9.09 186.20) = 44.135% kept HG3 ARG+ 78 - HN LYS+ 20 8.71 +/- 0.93 0.389% * 0.0904% (0.67 0.02 0.02) = 0.001% QG2 THR 11 - HN LYS+ 20 8.60 +/- 0.08 0.341% * 0.0851% (0.63 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 20 9.57 +/- 0.09 0.180% * 0.1171% (0.86 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 20 9.75 +/- 0.20 0.162% * 0.1053% (0.78 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 20 12.59 +/- 1.20 0.039% * 0.1099% (0.81 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 20 12.37 +/- 0.41 0.039% * 0.0904% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 20 14.91 +/- 0.75 0.013% * 0.0541% (0.40 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.99, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.704, support = 7.34, residual support = 73.5: HB2 GLU- 19 - HN LYS+ 20 3.41 +/- 0.14 94.672% * 98.1961% (0.70 7.35 73.53) = 99.990% kept HB ILE 9 - HN LYS+ 20 5.66 +/- 0.19 4.702% * 0.1651% (0.43 0.02 25.75) = 0.008% HG2 PRO 17 - HN LYS+ 20 9.41 +/- 0.33 0.231% * 0.3609% (0.95 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN LYS+ 20 9.22 +/- 0.25 0.253% * 0.1136% (0.30 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 20 11.93 +/- 0.21 0.053% * 0.3075% (0.81 0.02 0.02) = 0.000% HG3 PRO 23 - HN LYS+ 20 12.76 +/- 0.04 0.035% * 0.1382% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LYS+ 20 15.12 +/- 0.69 0.013% * 0.2233% (0.59 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LYS+ 20 14.40 +/- 0.17 0.017% * 0.1382% (0.36 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 20 15.38 +/- 0.35 0.012% * 0.0918% (0.24 0.02 0.02) = 0.000% HB2 MET 46 - HN LYS+ 20 15.48 +/- 0.60 0.011% * 0.0568% (0.15 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 20 28.60 +/- 4.45 0.000% * 0.2085% (0.55 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 8.6, residual support = 186.2: O HA LYS+ 20 - HN LYS+ 20 2.89 +/- 0.01 99.947% * 97.8810% (0.67 8.60 186.20) = 100.000% kept HA PRO 23 - HN LYS+ 20 11.38 +/- 0.05 0.027% * 0.3059% (0.89 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 20 12.48 +/- 0.12 0.016% * 0.2875% (0.84 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 20 14.86 +/- 0.23 0.005% * 0.1362% (0.40 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 20 19.20 +/- 0.27 0.001% * 0.3248% (0.95 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 20 20.90 +/- 0.27 0.001% * 0.2144% (0.63 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 20 22.38 +/- 0.58 0.000% * 0.2406% (0.70 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 20 23.20 +/- 1.92 0.000% * 0.2010% (0.59 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 20 18.38 +/- 0.88 0.002% * 0.0511% (0.15 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 20 25.06 +/- 1.42 0.000% * 0.2010% (0.59 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 20 23.41 +/- 0.94 0.000% * 0.0826% (0.24 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 20 28.94 +/- 2.62 0.000% * 0.0738% (0.22 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 193 (2.24, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.276, support = 0.018, residual support = 40.8: HB3 TYR 22 - HN LYS+ 20 7.65 +/- 0.10 89.375% * 8.0639% (0.27 0.02 48.04) = 84.851% kept HG2 MET 46 - HN LYS+ 20 14.96 +/- 0.25 1.605% * 27.4356% (0.92 0.02 0.02) = 5.184% kept HB2 GLN 49 - HN LYS+ 20 13.73 +/- 0.28 2.692% * 13.0030% (0.43 0.02 0.02) = 4.121% HG2 PRO 23 - HN LYS+ 20 12.42 +/- 0.06 4.879% * 6.4571% (0.22 0.02 0.02) = 3.709% HG2 GLN 49 - HN LYS+ 20 15.88 +/- 0.29 1.118% * 11.9235% (0.40 0.02 0.02) = 1.570% QG GLU- 94 - HN LYS+ 20 23.34 +/- 0.77 0.114% * 23.2238% (0.78 0.02 0.02) = 0.312% HB VAL 84 - HN LYS+ 20 20.89 +/- 0.38 0.217% * 9.8932% (0.33 0.02 0.02) = 0.253% Distance limit 5.48 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 10.0, residual support = 121.4: T HN LYS+ 21 - HN LYS+ 20 4.26 +/- 0.04 100.000% *100.0000% (0.89 10.00 121.36) = 100.000% kept Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.86, residual support = 1.86: HA GLU- 8 - HN LYS+ 20 2.99 +/- 0.22 100.000% *100.0000% (0.84 1.86 1.86) = 100.000% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 4.73, residual support = 44.3: HG12 ILE 9 - HN LYS+ 20 3.96 +/- 0.36 85.271% * 27.6650% (0.59 4.30 25.75) = 86.043% kept HD3 LYS+ 20 - HN LYS+ 20 5.59 +/- 0.21 11.421% * 19.2474% (0.19 9.17 186.20) = 8.018% kept QD LYS+ 21 - HN LYS+ 20 6.97 +/- 0.29 3.116% * 52.2506% (0.95 5.03 121.36) = 5.939% kept QD LYS+ 32 - HN LYS+ 20 14.53 +/- 0.55 0.038% * 0.2079% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 20 15.28 +/- 0.27 0.028% * 0.1691% (0.77 0.02 0.02) = 0.000% QG LYS+ 33 - HN LYS+ 20 13.37 +/- 0.74 0.065% * 0.0655% (0.30 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 20 16.39 +/- 0.45 0.019% * 0.0872% (0.40 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 20 14.77 +/- 0.26 0.034% * 0.0420% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 20 18.44 +/- 0.36 0.009% * 0.1032% (0.47 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 20 54.62 +/-15.57 0.000% * 0.1621% (0.74 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.85, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.903, support = 3.85, residual support = 25.2: QD1 ILE 9 - HN LYS+ 20 3.77 +/- 0.13 80.764% * 65.7127% (0.94 3.84 25.75) = 93.462% kept QD1 LEU 7 - HN LYS+ 20 5.39 +/- 0.59 11.701% * 31.5441% (0.43 3.97 17.92) = 6.500% kept QG2 ILE 9 - HN LYS+ 20 6.24 +/- 0.14 3.988% * 0.3179% (0.87 0.02 25.75) = 0.022% QG2 ILE 79 - HN LYS+ 20 6.91 +/- 0.24 2.188% * 0.2150% (0.59 0.02 0.02) = 0.008% QD1 LEU 68 - HN LYS+ 20 8.62 +/- 0.42 0.589% * 0.3475% (0.95 0.02 0.02) = 0.004% QD2 LEU 37 - HN LYS+ 20 10.10 +/- 0.88 0.244% * 0.3353% (0.92 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 20 9.57 +/- 0.09 0.305% * 0.2609% (0.71 0.02 0.02) = 0.001% QD1 LEU 50 - HN LYS+ 20 11.03 +/- 0.34 0.132% * 0.2435% (0.67 0.02 0.02) = 0.001% QG2 VAL 39 - HN LYS+ 20 12.68 +/- 0.33 0.057% * 0.3075% (0.84 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 20 15.66 +/- 0.25 0.016% * 0.2293% (0.63 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 20 17.97 +/- 0.36 0.007% * 0.3272% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 20 17.12 +/- 0.21 0.009% * 0.1589% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.354, support = 0.02, residual support = 8.36: HN MET 18 - HN LYS+ 20 6.21 +/- 0.17 89.660% * 42.0965% (0.36 0.02 8.81) = 94.822% kept HN TYR 5 - HN LYS+ 20 8.96 +/- 0.20 10.179% * 19.6434% (0.17 0.02 0.02) = 5.023% kept HN VAL 43 - HN LYS+ 20 17.88 +/- 0.50 0.161% * 38.2601% (0.33 0.02 0.02) = 0.154% Distance limit 4.91 A violated in 20 structures by 1.19 A, eliminated. Peak unassigned. Peak 200 (1.76, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.269, support = 8.4, residual support = 186.1: HD2 LYS+ 20 - HN LYS+ 20 4.77 +/- 0.06 95.276% * 95.0862% (0.27 8.40 186.20) = 99.960% kept QB ARG+ 78 - HN LYS+ 20 8.22 +/- 0.24 3.714% * 0.8069% (0.96 0.02 0.02) = 0.033% HD2 LYS+ 34 - HN LYS+ 20 11.86 +/- 0.24 0.408% * 0.6800% (0.81 0.02 0.02) = 0.003% QD1 LEU 71 - HN LYS+ 20 12.60 +/- 0.20 0.282% * 0.8141% (0.97 0.02 0.02) = 0.003% HB2 LEU 37 - HN LYS+ 20 14.15 +/- 0.68 0.148% * 0.5266% (0.63 0.02 0.02) = 0.001% HB3 LEU 71 - HN LYS+ 20 15.64 +/- 0.34 0.077% * 0.7061% (0.84 0.02 0.02) = 0.001% HB2 LEU 61 - HN LYS+ 20 15.68 +/- 0.40 0.077% * 0.3650% (0.43 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 20 35.46 +/-10.15 0.004% * 0.8122% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 20 20.75 +/- 0.23 0.014% * 0.2030% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 3.8, residual support = 25.7: HN ILE 9 - HN LYS+ 20 4.13 +/- 0.11 99.966% * 99.8826% (0.97 3.80 25.75) = 100.000% kept HN ILE 48 - HN LYS+ 20 15.67 +/- 0.24 0.034% * 0.1174% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 202 (9.10, 9.11, 125.01 ppm): 1 diagonal assignment: HN ILE 48 - HN ILE 48 (0.55) kept Peak 203 (4.66, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.468, support = 7.83, residual support = 45.1: O HA ARG+ 47 - HN ILE 48 2.31 +/- 0.04 99.862% * 98.9193% (0.47 7.83 45.11) = 100.000% kept HA LEU 61 - HN ILE 48 7.14 +/- 0.50 0.129% * 0.3047% (0.56 0.02 26.76) = 0.000% HA SER 67 - HN ILE 48 14.50 +/- 0.40 0.002% * 0.3047% (0.56 0.02 0.02) = 0.000% HA SER 27 - HN ILE 48 12.06 +/- 0.47 0.005% * 0.0878% (0.16 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 15.16 +/- 0.33 0.001% * 0.1298% (0.24 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 17.02 +/- 0.17 0.001% * 0.1661% (0.31 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 16.67 +/- 0.33 0.001% * 0.0878% (0.16 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.16, 9.11, 125.01 ppm): 10 chemical-shift based assignments, quality = 0.584, support = 7.51, residual support = 225.8: O HB ILE 48 - HN ILE 48 2.69 +/- 0.08 99.660% * 99.0019% (0.58 7.51 225.83) = 100.000% kept QG GLU- 89 - HN ILE 48 7.36 +/- 0.54 0.278% * 0.0733% (0.16 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ILE 48 10.16 +/- 0.30 0.035% * 0.2435% (0.54 0.02 0.02) = 0.000% HG LEU 68 - HN ILE 48 12.51 +/- 0.88 0.011% * 0.0733% (0.16 0.02 0.02) = 0.000% QG GLU- 98 - HN ILE 48 15.62 +/- 1.89 0.004% * 0.1494% (0.33 0.02 0.02) = 0.000% HB2 LEU 68 - HN ILE 48 13.84 +/- 0.75 0.006% * 0.0990% (0.22 0.02 0.02) = 0.000% HB2 MET 26 - HN ILE 48 14.82 +/- 0.75 0.004% * 0.0733% (0.16 0.02 0.02) = 0.000% QG GLU- 101 - HN ILE 48 19.97 +/- 3.52 0.001% * 0.1284% (0.28 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ILE 48 18.94 +/- 0.29 0.001% * 0.0990% (0.22 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ILE 48 22.12 +/- 0.42 0.000% * 0.0587% (0.13 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.223, support = 7.18, residual support = 46.8: HG2 ARG+ 47 - HN ILE 48 3.53 +/- 0.56 89.328% * 25.8656% (0.15 7.40 45.11) = 76.006% kept HB3 GLN 49 - HN ILE 48 5.79 +/- 0.73 10.010% * 72.8607% (0.47 6.49 52.32) = 23.992% kept QD LYS+ 66 - HN ILE 48 11.38 +/- 0.46 0.108% * 0.2343% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 48 9.89 +/- 0.31 0.220% * 0.0884% (0.18 0.02 0.02) = 0.001% HB VAL 73 - HN ILE 48 12.01 +/- 0.27 0.069% * 0.1365% (0.28 0.02 0.02) = 0.000% HB2 LEU 57 - HN ILE 48 12.28 +/- 0.57 0.068% * 0.1053% (0.22 0.02 0.02) = 0.000% QD LYS+ 58 - HN ILE 48 11.62 +/- 0.52 0.085% * 0.0624% (0.13 0.02 0.02) = 0.000% HB3 LEU 37 - HN ILE 48 15.77 +/- 0.67 0.015% * 0.2780% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ILE 48 13.27 +/- 0.51 0.040% * 0.0866% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ILE 48 14.53 +/- 0.47 0.022% * 0.1257% (0.26 0.02 0.84) = 0.000% HG2 LYS+ 34 - HN ILE 48 13.58 +/- 0.41 0.035% * 0.0699% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN ILE 48 49.41 +/- 9.48 0.000% * 0.0866% (0.18 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 206 (1.32, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.307, support = 7.51, residual support = 225.8: HG12 ILE 48 - HN ILE 48 3.04 +/- 0.47 97.180% * 97.3904% (0.31 7.51 225.83) = 99.996% kept QG LYS+ 92 - HN ILE 48 9.26 +/- 1.56 0.465% * 0.2401% (0.28 0.02 0.02) = 0.001% HB3 LEU 28 - HN ILE 48 6.69 +/- 0.74 1.443% * 0.0761% (0.09 0.02 0.02) = 0.001% HB3 LEU 35 - HN ILE 48 7.93 +/- 0.25 0.483% * 0.2211% (0.26 0.02 0.02) = 0.001% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 0.240% * 0.1769% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 9.89 +/- 0.31 0.113% * 0.2231% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 11.96 +/- 0.39 0.036% * 0.3950% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 13.77 +/- 0.21 0.016% * 0.4279% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.56 +/- 0.21 0.017% * 0.0761% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 48 18.68 +/- 0.28 0.002% * 0.4424% (0.52 0.02 0.02) = 0.000% QG LYS+ 21 - HN ILE 48 16.46 +/- 0.22 0.005% * 0.1098% (0.13 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 61.60 +/-12.65 0.000% * 0.2211% (0.26 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 207 (0.76, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.354, support = 8.1, residual support = 225.8: QG2 ILE 48 - HN ILE 48 3.86 +/- 0.04 92.395% * 99.2004% (0.35 8.10 225.83) = 99.970% kept QD1 LEU 61 - HN ILE 48 6.67 +/- 0.92 5.942% * 0.4002% (0.58 0.02 26.76) = 0.026% QD2 LEU 35 - HN ILE 48 8.28 +/- 0.50 1.016% * 0.2124% (0.31 0.02 0.02) = 0.002% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 0.646% * 0.1869% (0.27 0.02 0.02) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.95, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 8.1, residual support = 225.8: O HA ILE 48 - HN ILE 48 2.93 +/- 0.00 99.994% * 99.5660% (0.58 8.10 225.83) = 100.000% kept HA GLU- 19 - HN ILE 48 16.62 +/- 0.33 0.003% * 0.2372% (0.56 0.02 0.02) = 0.000% HA ASP- 6 - HN ILE 48 16.98 +/- 0.23 0.003% * 0.1968% (0.47 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 209 (1.16, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.146, support = 7.51, residual support = 225.8: HG13 ILE 48 - HN ILE 48 3.85 +/- 0.68 98.748% * 95.3267% (0.15 7.51 225.83) = 99.990% kept QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 0.883% * 0.7991% (0.46 0.02 0.02) = 0.007% HB3 LEU 57 - HN ILE 48 11.57 +/- 0.59 0.187% * 0.9636% (0.55 0.02 0.02) = 0.002% QG2 THR 42 - HN ILE 48 11.62 +/- 0.18 0.168% * 0.4188% (0.24 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN ILE 48 18.16 +/- 0.80 0.013% * 1.0164% (0.58 0.02 0.02) = 0.000% QG2 THR 111 - HN ILE 48 37.41 +/- 7.60 0.000% * 1.0187% (0.58 0.02 0.02) = 0.000% QG LYS+ 118 - HN ILE 48 57.12 +/-10.59 0.000% * 0.4567% (0.26 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 210 (0.64, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.488, support = 8.1, residual support = 225.8: QD1 ILE 48 - HN ILE 48 3.47 +/- 0.21 95.175% * 99.4033% (0.49 8.10 225.83) = 99.990% kept QD1 LEU 31 - HN ILE 48 5.88 +/- 0.32 4.440% * 0.2018% (0.40 0.02 0.02) = 0.009% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 0.361% * 0.0607% (0.12 0.02 0.02) = 0.000% QG1 VAL 4 - HN ILE 48 15.72 +/- 0.32 0.011% * 0.2133% (0.42 0.02 0.02) = 0.000% QB ALA 24 - HN ILE 48 15.34 +/- 0.29 0.013% * 0.1208% (0.24 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.47, 9.11, 125.01 ppm): 8 chemical-shift based assignments, quality = 0.162, support = 7.53, residual support = 45.1: HB3 ARG+ 47 - HN ILE 48 3.91 +/- 0.38 98.254% * 96.6141% (0.16 7.53 45.11) = 99.988% kept HG12 ILE 79 - HN ILE 48 8.89 +/- 0.15 0.799% * 0.8275% (0.52 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN ILE 48 9.89 +/- 0.31 0.428% * 0.8944% (0.57 0.02 0.02) = 0.004% QG LYS+ 33 - HN ILE 48 12.29 +/- 0.31 0.123% * 0.3463% (0.22 0.02 0.84) = 0.000% HG2 ARG+ 78 - HN ILE 48 11.33 +/- 0.76 0.192% * 0.2054% (0.13 0.02 0.02) = 0.000% HG13 ILE 9 - HN ILE 48 12.36 +/- 0.41 0.116% * 0.1424% (0.09 0.02 0.02) = 0.000% HG12 ILE 9 - HN ILE 48 13.18 +/- 0.31 0.079% * 0.1424% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 18.60 +/- 0.24 0.010% * 0.8275% (0.52 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.83, 9.11, 125.01 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 2.81, residual support = 11.4: HB3 MET 46 - HN ILE 48 6.46 +/- 0.65 22.556% * 52.8052% (0.47 3.13 11.96) = 75.740% kept HG2 LYS+ 32 - HN ILE 48 7.93 +/- 0.55 6.875% * 44.4345% (0.54 2.28 12.17) = 19.427% kept QB LYS+ 32 - HN ILE 48 5.50 +/- 0.19 50.920% * 1.3891% (0.16 0.24 12.17) = 4.498% HB2 LEU 35 - HN ILE 48 8.17 +/- 0.36 4.784% * 0.3986% (0.55 0.02 0.02) = 0.121% HG LEU 35 - HN ILE 48 8.57 +/- 0.75 4.063% * 0.3986% (0.55 0.02 0.02) = 0.103% HB VAL 82 - HN ILE 48 7.59 +/- 0.62 8.692% * 0.1171% (0.16 0.02 15.82) = 0.065% HB2 LEU 50 - HN ILE 48 9.35 +/- 0.11 2.067% * 0.3519% (0.49 0.02 1.34) = 0.046% HG3 PRO 17 - HN ILE 48 17.95 +/- 0.61 0.043% * 0.1051% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 13 structures by 0.61 A, eliminated. Peak unassigned. Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 3.84, residual support = 14.1: HG2 GLU- 60 - HN ILE 48 3.27 +/- 0.59 100.000% *100.0000% (0.55 3.84 14.11) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 7.01, residual support = 45.1: HD3 ARG+ 47 - HN ILE 48 5.03 +/- 0.90 99.335% * 98.0891% (0.15 7.01 45.11) = 99.995% kept HE2 LYS+ 58 - HN ILE 48 13.22 +/- 0.63 0.410% * 1.1231% (0.58 0.02 0.02) = 0.005% HB2 ASP- 52 - HN ILE 48 14.49 +/- 0.16 0.227% * 0.1520% (0.08 0.02 0.02) = 0.000% HB2 TYR 100 - HN ILE 48 22.24 +/- 3.28 0.029% * 0.6358% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.04 A, kept. Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.503, support = 0.02, residual support = 0.02: T HN SER 27 - HN ILE 48 13.41 +/- 0.45 65.617% * 85.6791% (0.54 0.02 0.02) = 91.947% kept HN LEU 7 - HN ILE 48 14.95 +/- 0.22 34.383% * 14.3209% (0.09 0.02 0.02) = 8.053% kept Distance limit 5.46 A violated in 20 structures by 7.04 A, eliminated. Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 5.68, residual support = 52.3: HA GLN 49 - HN ILE 48 4.87 +/- 0.08 100.000% *100.0000% (0.56 5.68 52.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 219 (4.01, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 220 (8.23, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 221 (4.78, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 222 (0.86, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 223 (1.87, 8.38, 124.36 ppm): 11 chemical-shift based assignments, quality = 0.415, support = 2.05, residual support = 7.65: O QB GLU- 98 - HN GLU- 98 3.09 +/- 0.22 99.493% * 93.5047% (0.41 2.05 7.65) = 99.997% kept QB GLU- 101 - HN GLU- 98 8.44 +/- 1.32 0.447% * 0.5585% (0.25 0.02 0.02) = 0.003% QB LYS+ 32 - HN GLU- 98 12.08 +/- 1.37 0.043% * 0.4056% (0.18 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 98 16.49 +/- 1.91 0.007% * 0.9670% (0.44 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 98 19.16 +/- 2.25 0.003% * 0.7899% (0.36 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 98 18.96 +/- 2.15 0.003% * 0.7164% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 98 22.11 +/- 2.28 0.001% * 0.9778% (0.45 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 98 21.62 +/- 2.34 0.001% * 0.4056% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 98 23.83 +/- 1.47 0.001% * 0.7899% (0.36 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 98 25.75 +/- 2.25 0.000% * 0.4423% (0.20 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 98 32.27 +/- 1.61 0.000% * 0.4423% (0.20 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 224 (8.39, 8.38, 124.36 ppm): 1 diagonal assignment: HN GLU- 98 - HN GLU- 98 (0.43) kept Peak 225 (2.19, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 3.99, residual support = 7.65: QG GLU- 98 - HN GLU- 98 3.82 +/- 0.72 98.292% * 95.3676% (0.39 3.99 7.65) = 99.991% kept QG GLU- 101 - HN GLU- 98 9.11 +/- 1.29 1.535% * 0.5089% (0.41 0.02 0.02) = 0.008% HB2 GLU- 36 - HN GLU- 98 14.55 +/- 1.92 0.053% * 0.2683% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 98 15.69 +/- 1.90 0.034% * 0.3121% (0.25 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 98 17.95 +/- 2.09 0.017% * 0.5512% (0.45 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 98 18.57 +/- 1.81 0.014% * 0.5512% (0.45 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 98 19.71 +/- 2.00 0.009% * 0.5512% (0.45 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 98 20.16 +/- 1.91 0.008% * 0.5403% (0.44 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 98 15.86 +/- 1.56 0.029% * 0.1533% (0.12 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 98 20.48 +/- 2.35 0.008% * 0.1091% (0.09 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 98 27.30 +/- 2.32 0.001% * 0.5464% (0.45 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 98 29.79 +/- 1.74 0.001% * 0.5403% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.00, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 2.82, residual support = 16.1: O HA VAL 97 - HN GLU- 98 2.31 +/- 0.16 100.000% * 98.9635% (0.45 2.82 16.14) = 100.000% kept HA1 GLY 53 - HN GLU- 98 31.36 +/- 1.37 0.000% * 0.6951% (0.45 0.02 0.02) = 0.000% HA VAL 114 - HN GLU- 98 46.95 +/- 4.64 0.000% * 0.3414% (0.22 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 228 (4.23, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.291, support = 1.6, residual support = 7.05: HA LYS+ 99 - HN GLU- 98 3.95 +/- 0.06 97.971% * 88.9873% (0.29 1.60 7.05) = 99.976% kept HA GLU- 101 - HN GLU- 98 9.07 +/- 0.75 0.785% * 1.3757% (0.36 0.02 0.02) = 0.012% HA GLU- 94 - HN GLU- 98 9.73 +/- 1.51 1.037% * 0.7703% (0.20 0.02 0.02) = 0.009% HA LYS+ 92 - HN GLU- 98 14.16 +/- 2.63 0.099% * 1.1114% (0.29 0.02 0.02) = 0.001% HB THR 85 - HN GLU- 98 15.66 +/- 3.01 0.060% * 1.6252% (0.42 0.02 0.02) = 0.001% HA MET 26 - HN GLU- 98 16.25 +/- 2.37 0.034% * 0.7703% (0.20 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 98 18.78 +/- 1.56 0.010% * 0.2651% (0.07 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 98 27.33 +/- 2.46 0.001% * 1.7029% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 98 27.88 +/- 2.57 0.001% * 1.1114% (0.29 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 98 27.13 +/- 2.85 0.001% * 0.3009% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 98 29.84 +/- 1.46 0.001% * 0.2651% (0.07 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 98 52.79 +/- 5.03 0.000% * 1.7143% (0.45 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.376, support = 2.29, residual support = 10.8: QB LYS+ 99 - HN GLU- 98 3.91 +/- 0.37 56.255% * 44.1188% (0.42 1.82 7.05) = 58.323% kept HB VAL 97 - HN GLU- 98 4.28 +/- 0.33 34.173% * 51.8112% (0.31 2.94 16.14) = 41.607% kept QG MET 96 - HN GLU- 98 5.78 +/- 0.94 9.455% * 0.3107% (0.27 0.02 0.02) = 0.069% QG MET 102 - HN GLU- 98 12.41 +/- 0.91 0.060% * 0.2494% (0.22 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 98 15.79 +/- 2.02 0.021% * 0.4279% (0.38 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 98 16.80 +/- 1.89 0.015% * 0.4944% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 98 19.02 +/- 1.68 0.005% * 0.3915% (0.34 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 98 17.89 +/- 2.07 0.008% * 0.1278% (0.11 0.02 0.02) = 0.000% HB ILE 79 - HN GLU- 98 22.01 +/- 1.42 0.002% * 0.4847% (0.42 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 98 23.39 +/- 1.41 0.001% * 0.4279% (0.38 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 98 21.50 +/- 1.86 0.003% * 0.2106% (0.18 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 98 24.69 +/- 1.54 0.001% * 0.3107% (0.27 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 98 29.24 +/- 1.57 0.000% * 0.1748% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 98 46.49 +/- 4.44 0.000% * 0.4595% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (7.85, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 3.04, residual support = 16.1: T HN VAL 97 - HN GLU- 98 4.35 +/- 0.16 99.999% * 99.3942% (0.44 3.04 16.14) = 100.000% kept HN GLY 53 - HN GLU- 98 29.83 +/- 1.27 0.001% * 0.3781% (0.25 0.02 0.02) = 0.000% HN LYS+ 118 - HN GLU- 98 56.83 +/- 7.04 0.000% * 0.2278% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (4.69, 8.59, 124.22 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.38, residual support = 47.2: O HA MET 18 - HN GLU- 19 2.45 +/- 0.02 99.998% * 98.2871% (0.65 5.38 47.20) = 100.000% kept HA ASP- 52 - HN GLU- 19 15.35 +/- 0.30 0.002% * 0.2121% (0.38 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 19 19.13 +/- 0.31 0.000% * 0.5069% (0.90 0.02 0.02) = 0.000% HA ASN 88 - HN GLU- 19 21.58 +/- 0.47 0.000% * 0.5217% (0.92 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 19 23.88 +/- 0.31 0.000% * 0.4721% (0.84 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 233 (2.26, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.14, residual support = 101.4: HG2 GLU- 19 - HN GLU- 19 2.34 +/- 0.35 99.988% * 98.4665% (0.61 7.14 101.37) = 100.000% kept HB3 TYR 22 - HN GLU- 19 11.77 +/- 0.08 0.008% * 0.4077% (0.90 0.02 0.02) = 0.000% HB2 GLN 49 - HN GLU- 19 15.32 +/- 0.30 0.002% * 0.4506% (0.99 0.02 0.02) = 0.000% HG2 MET 46 - HN GLU- 19 15.37 +/- 0.24 0.002% * 0.1551% (0.34 0.02 0.02) = 0.000% HB VAL 84 - HN GLU- 19 21.42 +/- 0.45 0.000% * 0.4301% (0.95 0.02 0.02) = 0.000% QG GLU- 94 - HN GLU- 19 25.45 +/- 0.75 0.000% * 0.0900% (0.20 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.57, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.79, residual support = 47.2: QG MET 18 - HN GLU- 19 2.90 +/- 0.46 99.955% * 99.3703% (0.87 6.79 47.20) = 100.000% kept HB3 TYR 5 - HN GLU- 19 13.41 +/- 0.23 0.016% * 0.1386% (0.41 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 19 12.45 +/- 0.25 0.027% * 0.0751% (0.22 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 19 22.53 +/- 0.44 0.001% * 0.2181% (0.65 0.02 0.02) = 0.000% HB3 ASP- 93 - HN GLU- 19 23.80 +/- 1.61 0.001% * 0.0938% (0.28 0.02 0.02) = 0.000% HB2 ASP- 90 - HN GLU- 19 25.69 +/- 1.04 0.000% * 0.1041% (0.31 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.92, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 7.41, residual support = 101.4: O HA GLU- 19 - HN GLU- 19 2.91 +/- 0.01 99.994% * 99.8242% (0.34 7.41 101.37) = 100.000% kept HA ILE 48 - HN GLU- 19 14.53 +/- 0.19 0.006% * 0.1758% (0.22 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.11, 8.59, 124.22 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 7.55, residual support = 73.5: HG3 LYS+ 20 - HN GLU- 19 4.08 +/- 0.15 88.976% * 98.7129% (0.99 7.56 73.53) = 99.978% kept HB3 LYS+ 20 - HN GLU- 19 6.53 +/- 0.06 5.350% * 0.1705% (0.65 0.02 73.53) = 0.010% QG2 THR 11 - HN GLU- 19 7.52 +/- 0.11 2.322% * 0.2494% (0.95 0.02 0.02) = 0.007% QG2 THR 14 - HN GLU- 19 7.62 +/- 0.25 2.178% * 0.1182% (0.45 0.02 0.02) = 0.003% QG2 THR 10 - HN GLU- 19 9.33 +/- 0.17 0.634% * 0.2394% (0.91 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN GLU- 19 10.09 +/- 1.02 0.471% * 0.0899% (0.34 0.02 0.02) = 0.000% QG2 THR 2 - HN GLU- 19 15.67 +/- 1.30 0.031% * 0.1283% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN GLU- 19 16.86 +/- 0.55 0.019% * 0.2015% (0.76 0.02 0.02) = 0.000% HB3 LEU 68 - HN GLU- 19 16.62 +/- 0.44 0.020% * 0.0899% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 238 (8.58, 8.59, 124.22 ppm): 1 diagonal assignment: HN GLU- 19 - HN GLU- 19 (0.92) kept Peak 239 (6.71, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 6.63, residual support = 47.4: QD TYR 5 - HN ASP- 6 3.72 +/- 0.12 99.940% * 99.7482% (0.89 6.63 47.42) = 100.000% kept QD PHE 51 - HN ASP- 6 12.82 +/- 0.24 0.060% * 0.2518% (0.75 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 240 (9.23, 9.24, 123.98 ppm): 1 diagonal assignment: HN ASP- 6 - HN ASP- 6 (0.72) kept Peak 241 (2.60, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 5.46, residual support = 39.1: O HB3 ASP- 6 - HN ASP- 6 2.71 +/- 0.22 69.678% * 50.3413% (0.85 5.57 44.84) = 73.388% kept HB3 ASP- 75 - HN ASP- 6 3.28 +/- 0.45 26.069% * 48.7716% (0.89 5.15 23.45) = 26.600% kept HB3 TYR 5 - HN ASP- 6 4.35 +/- 0.16 4.240% * 0.1313% (0.61 0.02 47.42) = 0.012% HB3 HIS 80 - HN ASP- 6 14.71 +/- 0.21 0.003% * 0.1714% (0.80 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 6 13.01 +/- 0.33 0.006% * 0.0476% (0.22 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 6 16.74 +/- 0.29 0.001% * 0.1714% (0.80 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 6 15.25 +/- 0.18 0.002% * 0.0295% (0.14 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 6 23.51 +/- 1.47 0.000% * 0.1596% (0.75 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 6 27.07 +/- 3.92 0.000% * 0.1764% (0.82 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 242 (5.40, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 7.16, residual support = 47.4: O HA TYR 5 - HN ASP- 6 2.23 +/- 0.03 99.252% * 99.7826% (0.88 7.16 47.42) = 99.998% kept HA LYS+ 21 - HN ASP- 6 5.05 +/- 0.09 0.748% * 0.2174% (0.68 0.02 44.32) = 0.002% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.78, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.4, residual support = 44.8: O HB2 ASP- 6 - HN ASP- 6 3.58 +/- 0.06 99.995% * 99.5196% (0.85 5.40 44.84) = 100.000% kept QB ASN 88 - HN ASP- 6 21.61 +/- 0.51 0.002% * 0.3600% (0.82 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 6 20.76 +/- 0.29 0.003% * 0.1204% (0.28 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.33, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 6.0, residual support = 23.5: HA ASP- 75 - HN ASP- 6 2.55 +/- 0.30 99.949% * 98.2829% (0.86 6.00 23.45) = 100.000% kept HA LYS+ 69 - HN ASP- 6 9.84 +/- 0.19 0.036% * 0.3044% (0.80 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 6 14.78 +/- 0.24 0.003% * 0.2718% (0.72 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 6 12.63 +/- 0.50 0.009% * 0.0595% (0.16 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 6 17.46 +/- 0.15 0.001% * 0.2835% (0.75 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 6 17.92 +/- 0.20 0.001% * 0.2594% (0.68 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 6 19.41 +/- 0.18 0.001% * 0.1274% (0.34 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 6 19.77 +/- 0.26 0.001% * 0.1274% (0.34 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 6 22.64 +/- 0.43 0.000% * 0.2835% (0.75 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 245 (4.96, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 5.86, residual support = 44.8: O HA ASP- 6 - HN ASP- 6 2.87 +/- 0.04 99.897% * 99.5082% (0.89 5.86 44.84) = 100.000% kept HA GLU- 19 - HN ASP- 6 9.11 +/- 0.18 0.098% * 0.2198% (0.58 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 6 15.26 +/- 0.28 0.004% * 0.2720% (0.72 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 246 (0.82, 9.24, 123.98 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 8.1, residual support = 49.6: QD2 LEU 7 - HN ASP- 6 3.41 +/- 0.75 99.048% * 96.7057% (0.25 8.10 49.55) = 99.996% kept QG2 ILE 79 - HN ASP- 6 9.34 +/- 0.17 0.428% * 0.3529% (0.37 0.02 0.02) = 0.002% QD2 LEU 61 - HN ASP- 6 11.98 +/- 0.63 0.105% * 0.8413% (0.88 0.02 0.02) = 0.001% QD2 LEU 28 - HN ASP- 6 10.91 +/- 0.55 0.183% * 0.2928% (0.30 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 6 13.17 +/- 0.23 0.052% * 0.5467% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 6 13.89 +/- 0.16 0.039% * 0.4859% (0.51 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 6 11.49 +/- 0.06 0.125% * 0.1503% (0.16 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 6 18.57 +/- 0.24 0.007% * 0.3221% (0.34 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 6 17.48 +/- 0.30 0.010% * 0.1699% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 6 20.85 +/- 0.34 0.003% * 0.1324% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 247 (1.67, 9.24, 123.98 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.53, residual support = 49.6: HG LEU 7 - HN ASP- 6 5.11 +/- 0.74 75.131% * 55.8448% (0.58 5.39 49.55) = 79.494% kept HB2 LEU 7 - HN ASP- 6 6.32 +/- 0.09 24.861% * 43.5348% (0.40 6.07 49.55) = 20.506% kept QD LYS+ 99 - HN ASP- 6 26.41 +/- 3.56 0.007% * 0.2674% (0.75 0.02 0.02) = 0.000% QB LYS+ 118 - HN ASP- 6 55.29 +/-16.00 0.000% * 0.2324% (0.65 0.02 0.02) = 0.000% QD LYS+ 119 - HN ASP- 6 58.55 +/-17.80 0.000% * 0.0713% (0.20 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 6 61.17 +/-18.30 0.000% * 0.0494% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 4.44, residual support = 16.4: T HN ASP- 75 - HN ASP- 6 4.96 +/- 0.28 57.345% * 60.4662% (0.78 5.15 23.45) = 67.558% kept T HN TYR 77 - HN ASP- 6 5.21 +/- 0.24 42.609% * 39.0790% (0.88 2.95 1.85) = 32.442% kept HE21 GLN 56 - HN ASP- 6 18.46 +/- 1.58 0.025% * 0.1964% (0.65 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 6 19.38 +/- 0.27 0.017% * 0.0835% (0.28 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 6 24.44 +/- 0.62 0.004% * 0.1750% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 250 (0.66, 9.24, 123.98 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 2.85, residual support = 2.85: QG1 VAL 4 - HN ASP- 6 4.55 +/- 0.34 98.176% * 94.1860% (0.22 2.85 2.85) = 99.952% kept QD1 LEU 31 - HN ASP- 6 9.66 +/- 0.81 1.406% * 2.6483% (0.89 0.02 0.02) = 0.040% QD1 ILE 48 - HN ASP- 6 12.68 +/- 0.29 0.234% * 2.5558% (0.86 0.02 0.02) = 0.006% QG2 THR 10 - HN ASP- 6 13.17 +/- 0.23 0.184% * 0.6100% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 251 (1.30, 9.24, 123.98 ppm): 12 chemical-shift based assignments, quality = 0.718, support = 4.15, residual support = 44.3: QG LYS+ 21 - HN ASP- 6 4.41 +/- 0.26 88.091% * 52.8832% (0.72 4.21 44.32) = 92.353% kept HB3 LYS+ 21 - HN ASP- 6 6.84 +/- 0.57 8.447% * 45.6204% (0.75 3.48 44.32) = 7.639% kept HG13 ILE 79 - HN ASP- 6 8.14 +/- 0.27 2.356% * 0.0968% (0.28 0.02 0.02) = 0.005% HB3 LEU 31 - HN ASP- 6 11.32 +/- 0.43 0.328% * 0.2029% (0.58 0.02 0.02) = 0.001% HG2 LYS+ 20 - HN ASP- 6 11.27 +/- 0.14 0.325% * 0.0872% (0.25 0.02 1.06) = 0.001% QG2 THR 10 - HN ASP- 6 13.17 +/- 0.23 0.128% * 0.1252% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ASP- 6 12.51 +/- 0.44 0.180% * 0.0698% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 6 13.68 +/- 0.28 0.103% * 0.1155% (0.33 0.02 0.02) = 0.000% HG12 ILE 48 - HN ASP- 6 16.45 +/- 0.56 0.034% * 0.3130% (0.89 0.02 0.02) = 0.000% QG LYS+ 92 - HN ASP- 6 24.01 +/- 2.03 0.004% * 0.3109% (0.89 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 6 26.37 +/- 3.13 0.003% * 0.0968% (0.28 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 6 48.44 +/-13.35 0.001% * 0.0782% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 10.0, residual support = 148.1: T HN LYS+ 32 - HN LEU 31 2.82 +/- 0.08 99.988% * 99.3742% (0.53 10.00 148.14) = 100.000% kept HN LYS+ 20 - HN LEU 31 12.79 +/- 0.19 0.012% * 0.1966% (0.52 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 51.87 +/-15.21 0.000% * 0.2134% (0.57 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 50.31 +/- 9.98 0.000% * 0.2158% (0.57 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.73, 8.37, 123.75 ppm): 13 chemical-shift based assignments, quality = 0.303, support = 5.38, residual support = 90.8: O HB VAL 4 - HN VAL 4 2.83 +/- 0.34 99.944% * 93.8707% (0.30 5.38 90.76) = 100.000% kept QD1 LEU 71 - HN VAL 4 11.26 +/- 0.22 0.035% * 0.2549% (0.22 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 4 14.65 +/- 0.34 0.007% * 0.5378% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN VAL 4 16.40 +/- 0.35 0.003% * 0.5788% (0.50 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 4 15.06 +/- 0.17 0.006% * 0.3155% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN VAL 4 20.11 +/- 0.76 0.001% * 0.7812% (0.68 0.02 0.02) = 0.000% HG LEU 37 - HN VAL 4 20.54 +/- 0.71 0.001% * 0.7022% (0.61 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 4 22.07 +/- 0.50 0.001% * 0.7812% (0.68 0.02 0.02) = 0.000% QD LYS+ 109 - HN VAL 4 37.64 +/- 9.33 0.001% * 0.3155% (0.27 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 4 37.54 +/- 9.15 0.001% * 0.2842% (0.25 0.02 0.02) = 0.000% QB LYS+ 92 - HN VAL 4 26.54 +/- 1.47 0.000% * 0.4203% (0.36 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 4 56.02 +/-17.79 0.000% * 0.5788% (0.50 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 4 58.48 +/-18.29 0.000% * 0.5788% (0.50 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 257 (4.22, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 4.98, residual support = 29.5: O HA GLU- 3 - HN VAL 4 2.31 +/- 0.03 97.469% * 96.6836% (0.68 4.98 29.54) = 99.990% kept HB THR 2 - HN VAL 4 4.85 +/- 0.92 1.634% * 0.4807% (0.84 0.02 0.02) = 0.008% HA THR 2 - HN VAL 4 5.09 +/- 0.21 0.883% * 0.2278% (0.40 0.02 0.02) = 0.002% HA1 GLY 76 - HN VAL 4 11.59 +/- 0.28 0.006% * 0.2089% (0.36 0.02 0.02) = 0.000% HA MET 26 - HN VAL 4 11.07 +/- 0.20 0.008% * 0.0890% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - HN VAL 4 28.45 +/- 3.23 0.000% * 0.4807% (0.84 0.02 0.02) = 0.000% HA LYS+ 92 - HN VAL 4 29.26 +/- 0.84 0.000% * 0.4807% (0.84 0.02 0.02) = 0.000% HB THR 85 - HN VAL 4 30.27 +/- 0.77 0.000% * 0.4904% (0.86 0.02 0.02) = 0.000% HA GLU- 101 - HN VAL 4 30.40 +/- 4.31 0.000% * 0.2278% (0.40 0.02 0.02) = 0.000% HA ALA 116 - HN VAL 4 56.79 +/-16.46 0.000% * 0.4408% (0.77 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 4 26.64 +/- 0.31 0.000% * 0.0890% (0.16 0.02 0.02) = 0.000% HA THR 85 - HN VAL 4 31.68 +/- 0.32 0.000% * 0.1006% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.69, 8.37, 123.75 ppm): 6 chemical-shift based assignments, quality = 0.432, support = 6.06, residual support = 90.8: QG2 VAL 4 - HN VAL 4 2.18 +/- 0.11 99.969% * 98.1872% (0.43 6.06 90.76) = 100.000% kept QG2 VAL 73 - HN VAL 4 8.60 +/- 0.31 0.027% * 0.3505% (0.47 0.02 0.02) = 0.000% QD1 ILE 79 - HN VAL 4 12.28 +/- 0.24 0.003% * 0.3243% (0.43 0.02 0.02) = 0.000% QG1 VAL 82 - HN VAL 4 20.64 +/- 0.30 0.000% * 0.6151% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 4 18.17 +/- 0.19 0.000% * 0.1985% (0.26 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 4 20.66 +/- 0.44 0.000% * 0.3243% (0.43 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 259 (8.86, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 6.3, residual support = 69.6: T HN TYR 5 - HN VAL 4 4.54 +/- 0.04 99.978% * 99.6580% (0.82 6.30 69.55) = 100.000% kept HN MET 18 - HN VAL 4 18.48 +/- 0.17 0.022% * 0.3420% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.34, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.879, support = 0.02, residual support = 29.5: HN GLU- 3 - HN VAL 4 4.06 +/- 0.23 99.943% * 13.1183% (0.88 0.02 29.54) = 99.980% kept HN LEU 28 - HN VAL 4 15.24 +/- 0.27 0.037% * 3.3003% (0.22 0.02 0.02) = 0.009% T HN THR 11 - HN VAL 4 22.21 +/- 0.17 0.004% * 11.0552% (0.74 0.02 0.02) = 0.003% HN GLN 56 - HN VAL 4 20.82 +/- 0.66 0.006% * 4.9674% (0.33 0.02 0.02) = 0.002% T HN ASP- 105 - HN VAL 4 35.70 +/- 6.76 0.001% * 13.2061% (0.89 0.02 0.02) = 0.001% HN ASP- 83 - HN VAL 4 26.58 +/- 0.25 0.001% * 11.4808% (0.77 0.02 0.02) = 0.001% HN GLU- 101 - HN VAL 4 30.56 +/- 3.60 0.001% * 11.4808% (0.77 0.02 0.02) = 0.001% HN VAL 39 - HN VAL 4 22.28 +/- 0.18 0.004% * 2.6193% (0.18 0.02 0.02) = 0.001% HN ASN 88 - HN VAL 4 31.01 +/- 0.58 0.001% * 13.2061% (0.89 0.02 0.02) = 0.001% T HN ASP- 104 - HN VAL 4 33.77 +/- 5.97 0.002% * 4.0851% (0.27 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 4 47.34 +/-12.82 0.000% * 11.4808% (0.77 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 262 (0.65, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 7.34, residual support = 69.6: QG1 VAL 4 - HN TYR 5 1.98 +/- 0.09 99.192% * 98.4722% (0.41 7.34 69.55) = 99.999% kept QB ALA 24 - HN TYR 5 4.50 +/- 0.15 0.788% * 0.1143% (0.18 0.02 57.05) = 0.001% QD1 LEU 31 - HN TYR 5 8.62 +/- 0.76 0.017% * 0.6177% (0.95 0.02 0.02) = 0.000% QD1 ILE 48 - HN TYR 5 11.97 +/- 0.34 0.002% * 0.6515% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.65 +/- 0.20 0.001% * 0.1443% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 263 (1.70, 8.86, 123.64 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.71, residual support = 69.6: HB VAL 4 - HN TYR 5 3.54 +/- 0.07 99.978% * 98.3925% (0.90 5.71 69.55) = 100.000% kept HG LEU 37 - HN TYR 5 16.69 +/- 0.76 0.010% * 0.2175% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN TYR 5 16.58 +/- 0.70 0.010% * 0.1870% (0.49 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 5 23.12 +/- 1.45 0.001% * 0.3208% (0.84 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 5 36.16 +/- 9.00 0.001% * 0.3546% (0.92 0.02 0.02) = 0.000% QB LYS+ 119 - HN TYR 5 55.62 +/-16.36 0.000% * 0.2638% (0.69 0.02 0.02) = 0.000% QB LYS+ 120 - HN TYR 5 58.19 +/-16.91 0.000% * 0.2638% (0.69 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.68, residual support = 122.6: O HB3 TYR 5 - HN TYR 5 2.34 +/- 0.04 99.283% * 97.8601% (0.90 5.68 122.63) = 99.997% kept HB3 ASP- 75 - HN TYR 5 5.83 +/- 0.58 0.529% * 0.3709% (0.97 0.02 64.79) = 0.002% HB3 ASP- 6 - HN TYR 5 6.71 +/- 0.13 0.183% * 0.2937% (0.76 0.02 47.42) = 0.001% QB ASN 29 - HN TYR 5 14.02 +/- 0.38 0.002% * 0.2640% (0.69 0.02 0.02) = 0.000% QG MET 18 - HN TYR 5 13.93 +/- 0.38 0.002% * 0.1723% (0.45 0.02 0.02) = 0.000% HB3 HIS 80 - HN TYR 5 16.16 +/- 0.20 0.001% * 0.3834% (1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 5 21.91 +/- 1.48 0.000% * 0.3767% (0.98 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 5 24.25 +/- 4.21 0.000% * 0.2790% (0.73 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 265 (8.85, 8.86, 123.64 ppm): 1 diagonal assignment: HN TYR 5 - HN TYR 5 (0.92) kept Peak 266 (8.54, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 8.25, residual support = 23.6: T HN TYR 22 - HN TYR 5 2.86 +/- 0.20 99.999% * 99.9511% (0.98 8.25 23.60) = 100.000% kept HN GLU- 94 - HN TYR 5 21.52 +/- 0.45 0.001% * 0.0489% (0.20 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 267 (4.53, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.62, residual support = 6.62: HA PRO 23 - HN TYR 5 3.27 +/- 0.14 99.726% * 98.2320% (0.99 6.62 6.62) = 99.999% kept HA LYS+ 20 - HN TYR 5 8.93 +/- 0.18 0.255% * 0.2830% (0.95 0.02 0.02) = 0.001% HB THR 10 - HN TYR 5 15.21 +/- 0.18 0.010% * 0.0746% (0.25 0.02 0.02) = 0.000% HB THR 11 - HN TYR 5 18.78 +/- 0.21 0.003% * 0.1694% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 5 22.83 +/- 0.39 0.001% * 0.2762% (0.92 0.02 0.02) = 0.000% HA THR 41 - HN TYR 5 23.73 +/- 0.19 0.001% * 0.2830% (0.95 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 5 24.85 +/- 1.89 0.001% * 0.2683% (0.90 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 5 22.07 +/- 0.48 0.001% * 0.1230% (0.41 0.02 0.02) = 0.000% HA MET 96 - HN TYR 5 22.43 +/- 1.28 0.001% * 0.0923% (0.31 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 5 27.40 +/- 3.07 0.000% * 0.1456% (0.49 0.02 0.02) = 0.000% HA THR 14 - HN TYR 5 23.01 +/- 0.28 0.001% * 0.0524% (0.18 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.76, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 6.35, residual support = 122.6: O HB2 TYR 5 - HN TYR 5 3.55 +/- 0.04 97.926% * 98.1603% (0.38 6.35 122.63) = 99.989% kept HB2 ASP- 6 - HN TYR 5 6.77 +/- 0.18 2.068% * 0.4996% (0.61 0.02 47.42) = 0.011% HG2 GLU- 36 - HN TYR 5 19.00 +/- 0.36 0.004% * 0.8073% (0.98 0.02 0.02) = 0.000% QB ASN 88 - HN TYR 5 21.88 +/- 0.50 0.002% * 0.5328% (0.65 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 269 (6.71, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.45, residual support = 122.6: QD TYR 5 - HN TYR 5 3.66 +/- 0.08 99.976% * 99.7676% (1.00 7.45 122.63) = 100.000% kept QD PHE 51 - HN TYR 5 14.67 +/- 0.20 0.024% * 0.2324% (0.87 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.37, 8.86, 123.64 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.1, residual support = 69.6: O HA VAL 4 - HN TYR 5 2.41 +/- 0.03 99.957% * 98.7628% (1.00 6.10 69.55) = 100.000% kept HB2 SER 67 - HN TYR 5 9.39 +/- 0.42 0.030% * 0.2600% (0.80 0.02 0.02) = 0.000% HA ASP- 30 - HN TYR 5 13.23 +/- 0.20 0.004% * 0.1219% (0.38 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 5 12.80 +/- 0.20 0.004% * 0.1002% (0.31 0.02 1.50) = 0.000% HA ALA 65 - HN TYR 5 16.28 +/- 0.26 0.001% * 0.1708% (0.53 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 5 17.52 +/- 0.45 0.001% * 0.2600% (0.80 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 5 14.42 +/- 0.23 0.002% * 0.0501% (0.15 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 5 15.34 +/- 0.17 0.002% * 0.0643% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 5 42.50 +/-10.31 0.000% * 0.2100% (0.65 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 271 (5.40, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.07, residual support = 122.6: O HA TYR 5 - HN TYR 5 2.94 +/- 0.00 93.871% * 99.7660% (0.97 7.07 122.63) = 99.985% kept HA LYS+ 21 - HN TYR 5 4.66 +/- 0.19 6.129% * 0.2340% (0.80 0.02 4.44) = 0.015% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.84, 8.86, 123.64 ppm): 13 chemical-shift based assignments, quality = 0.45, support = 2.0, residual support = 60.1: QD1 LEU 68 - HN TYR 5 4.06 +/- 0.29 45.131% * 52.4298% (0.69 1.06 67.69) = 55.561% kept QD1 LEU 7 - HN TYR 5 3.96 +/- 0.51 53.395% * 35.4147% (0.15 3.17 50.62) = 44.402% kept QD1 ILE 9 - HN TYR 5 8.57 +/- 0.11 0.519% * 1.3351% (0.92 0.02 0.02) = 0.016% QG2 ILE 79 - HN TYR 5 9.26 +/- 0.21 0.332% * 1.3682% (0.95 0.02 0.02) = 0.011% QD1 LEU 50 - HN TYR 5 9.32 +/- 0.40 0.317% * 0.4464% (0.31 0.02 0.02) = 0.003% QG2 ILE 9 - HN TYR 5 11.73 +/- 0.12 0.079% * 1.4177% (0.98 0.02 0.02) = 0.003% HG LEU 71 - HN TYR 5 11.87 +/- 0.24 0.072% * 1.2081% (0.84 0.02 0.02) = 0.002% QD2 LEU 37 - HN TYR 5 13.80 +/- 1.09 0.034% * 0.8772% (0.61 0.02 0.02) = 0.001% QD2 LEU 61 - HN TYR 5 11.85 +/- 0.54 0.084% * 0.2533% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.65 +/- 0.20 0.021% * 1.0244% (0.71 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 5 17.25 +/- 0.28 0.008% * 1.4335% (0.99 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 5 17.97 +/- 0.28 0.006% * 1.3958% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 5 20.04 +/- 0.40 0.003% * 1.3958% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 273 (9.24, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.95, residual support = 47.4: T HN ASP- 6 - HN TYR 5 4.36 +/- 0.12 95.002% * 99.3434% (0.98 5.95 47.42) = 99.983% kept HN GLY 76 - HN TYR 5 7.16 +/- 0.22 4.901% * 0.3225% (0.95 0.02 9.81) = 0.017% HN HIS 80 - HN TYR 5 13.77 +/- 0.21 0.096% * 0.3341% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.26, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.61, residual support = 23.6: HB3 TYR 22 - HN TYR 5 3.92 +/- 0.15 99.915% * 97.7009% (0.97 2.61 23.60) = 99.999% kept HG2 GLU- 19 - HN TYR 5 13.71 +/- 0.23 0.055% * 0.5632% (0.73 0.02 0.02) = 0.000% HB2 GLN 49 - HN TYR 5 16.43 +/- 0.32 0.019% * 0.7738% (1.00 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 5 18.57 +/- 0.50 0.009% * 0.1934% (0.25 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 5 23.67 +/- 0.39 0.002% * 0.7687% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.29, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 4.44: QG LYS+ 21 - HN TYR 5 3.45 +/- 0.29 94.584% * 97.3966% (1.00 4.52 4.44) = 99.987% kept HB3 LYS+ 21 - HN TYR 5 6.01 +/- 0.48 4.523% * 0.1933% (0.45 0.02 4.44) = 0.009% HB3 LEU 31 - HN TYR 5 8.96 +/- 0.41 0.347% * 0.4160% (0.97 0.02 0.02) = 0.002% HG13 ILE 79 - HN TYR 5 8.83 +/- 0.23 0.395% * 0.2961% (0.69 0.02 0.02) = 0.001% HG LEU 50 - HN TYR 5 11.18 +/- 0.32 0.097% * 0.0853% (0.20 0.02 0.02) = 0.000% HG12 ILE 48 - HN TYR 5 15.35 +/- 0.67 0.015% * 0.3601% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.65 +/- 0.20 0.018% * 0.1833% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 5 14.93 +/- 0.37 0.017% * 0.1379% (0.32 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 5 23.50 +/- 3.44 0.002% * 0.2961% (0.69 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 5 23.15 +/- 1.77 0.001% * 0.3739% (0.87 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 5 46.80 +/-12.45 0.000% * 0.2615% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 277 (10.21, 8.11, 123.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 278 (1.34, 8.11, 123.66 ppm): 12 chemical-shift based assignments, quality = 0.849, support = 0.02, residual support = 0.515: QG LYS+ 120 - HN LYS+ 119 6.81 +/- 0.29 99.933% * 11.1169% (0.85 0.02 0.51) = 99.943% kept QG LYS+ 109 - HN LYS+ 119 26.54 +/- 2.92 0.057% * 9.7943% (0.75 0.02 0.02) = 0.050% HB2 LYS+ 20 - HN LYS+ 119 60.16 +/-16.48 0.002% * 12.7025% (0.97 0.02 0.02) = 0.002% HG2 LYS+ 20 - HN LYS+ 119 59.05 +/-15.91 0.002% * 5.7458% (0.44 0.02 0.02) = 0.001% HB3 LEU 28 - HN LYS+ 119 62.21 +/-12.04 0.001% * 12.7025% (0.97 0.02 0.02) = 0.001% HB3 LEU 35 - HN LYS+ 119 60.28 +/-13.13 0.001% * 11.1169% (0.85 0.02 0.02) = 0.001% HB3 LEU 7 - HN LYS+ 119 63.26 +/-16.62 0.001% * 6.7427% (0.52 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 119 54.10 +/-13.60 0.002% * 3.7907% (0.29 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 119 68.43 +/-15.38 0.000% * 7.7732% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 119 65.20 +/-12.07 0.000% * 9.7943% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 119 68.87 +/-16.31 0.000% * 6.7427% (0.52 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 119 62.91 +/-12.53 0.001% * 1.9774% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.103, support = 3.25, residual support = 9.13: O HA PHE 91 - HN LYS+ 92 2.33 +/- 0.08 98.719% * 94.7015% (0.10 3.25 9.13) = 99.994% kept HA ASP- 93 - HN LYS+ 92 5.04 +/- 0.13 0.969% * 0.5489% (0.10 0.02 4.98) = 0.006% HA ASP- 90 - HN LYS+ 92 6.28 +/- 0.22 0.260% * 0.1679% (0.03 0.02 0.12) = 0.000% HA SER 45 - HN LYS+ 92 8.61 +/- 0.83 0.047% * 0.6162% (0.11 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 92 13.40 +/- 1.04 0.003% * 0.4465% (0.08 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 92 16.01 +/- 0.82 0.001% * 0.8467% (0.15 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 92 16.01 +/- 1.18 0.001% * 0.6795% (0.12 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 92 21.35 +/- 3.63 0.000% * 0.2359% (0.04 0.02 0.02) = 0.000% HA PRO 23 - HN LYS+ 92 25.15 +/- 1.71 0.000% * 0.8189% (0.15 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 92 24.36 +/- 1.68 0.000% * 0.6485% (0.11 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 92 22.00 +/- 0.96 0.000% * 0.2895% (0.05 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 280 (1.66, 8.05, 124.02 ppm): 8 chemical-shift based assignments, quality = 0.0464, support = 1.85, residual support = 9.99: QD LYS+ 92 - HN LYS+ 92 2.62 +/- 0.47 99.833% * 86.2472% (0.05 1.85 9.99) = 99.999% kept HB2 ARG+ 47 - HN LYS+ 92 8.23 +/- 0.80 0.162% * 0.5985% (0.03 0.02 0.02) = 0.001% QD LYS+ 99 - HN LYS+ 92 17.83 +/- 3.50 0.003% * 2.9975% (0.15 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 92 20.36 +/- 1.61 0.001% * 2.7123% (0.13 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 92 20.15 +/- 1.82 0.001% * 2.1961% (0.11 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 92 58.59 +/- 9.58 0.000% * 2.8609% (0.14 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 92 61.67 +/-10.10 0.000% * 1.3559% (0.07 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 92 64.79 +/-11.51 0.000% * 1.0316% (0.05 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 281 (8.04, 8.05, 124.02 ppm): 1 diagonal assignment: HN LYS+ 92 - HN LYS+ 92 (0.15) kept Peak 282 (1.29, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.126, support = 2.82, residual support = 9.99: QG LYS+ 92 - HN LYS+ 92 2.94 +/- 0.83 99.696% * 94.9581% (0.13 2.82 9.99) = 99.998% kept HG12 ILE 48 - HN LYS+ 92 10.17 +/- 1.68 0.245% * 0.6455% (0.12 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 92 14.28 +/- 1.14 0.017% * 0.3449% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 92 16.76 +/- 1.63 0.007% * 0.7901% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 92 18.00 +/- 3.35 0.008% * 0.5853% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 92 15.01 +/- 1.91 0.014% * 0.2542% (0.05 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 92 17.50 +/- 1.97 0.006% * 0.5853% (0.11 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 92 17.32 +/- 2.06 0.006% * 0.1795% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 92 23.43 +/- 1.63 0.001% * 0.8043% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 92 26.61 +/- 1.70 0.000% * 0.3314% (0.06 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 92 50.90 +/- 7.32 0.000% * 0.5215% (0.10 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.115, support = 2.53, residual support = 9.99: O HA LYS+ 92 - HN LYS+ 92 2.91 +/- 0.03 99.757% * 93.8818% (0.11 2.53 9.99) = 99.999% kept HA GLU- 94 - HN LYS+ 92 8.31 +/- 0.40 0.196% * 0.3314% (0.05 0.02 0.02) = 0.001% HB THR 85 - HN LYS+ 92 11.35 +/- 1.12 0.040% * 0.9629% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - HN LYS+ 92 18.57 +/- 3.60 0.004% * 0.7424% (0.11 0.02 0.02) = 0.000% HA GLU- 101 - HN LYS+ 92 22.48 +/- 4.21 0.002% * 0.6673% (0.10 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 92 21.16 +/- 1.43 0.001% * 0.3314% (0.05 0.02 0.02) = 0.000% HA GLU- 3 - HN LYS+ 92 29.34 +/- 1.79 0.000% * 0.9190% (0.14 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 92 25.25 +/- 2.00 0.000% * 0.2163% (0.03 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 92 31.58 +/- 1.88 0.000% * 0.7424% (0.11 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 92 31.29 +/- 1.61 0.000% * 0.2422% (0.04 0.02 0.02) = 0.000% HA ALA 116 - HN LYS+ 92 61.01 +/- 9.14 0.000% * 0.9629% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 287 (3.02, 8.05, 124.02 ppm): 3 chemical-shift based assignments, quality = 0.0289, support = 0.0194, residual support = 0.0194: HD3 ARG+ 47 - HN LYS+ 92 6.70 +/- 0.94 99.297% * 11.8092% (0.03 0.02 0.02) = 96.967% kept HE2 LYS+ 58 - HN LYS+ 92 17.48 +/- 2.06 0.540% * 59.1449% (0.15 0.02 0.02) = 2.642% HB2 TYR 100 - HN LYS+ 92 22.67 +/- 3.87 0.163% * 29.0459% (0.07 0.02 0.02) = 0.391% Distance limit 5.50 A violated in 17 structures by 1.22 A, eliminated. Peak unassigned. Peak 288 (4.77, 8.05, 124.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (7.87, 7.88, 123.47 ppm): 1 diagonal assignment: HN LYS+ 118 - HN LYS+ 118 (0.24) kept Peak 295 (4.56, 7.88, 123.47 ppm): 4 chemical-shift based assignments, quality = 0.0711, support = 0.0195, residual support = 0.0195: HA ASP- 112 - HN LYS+ 118 18.34 +/- 2.15 98.158% * 17.2258% (0.07 0.02 0.02) = 97.714% kept HA ASP- 105 - HN LYS+ 118 38.14 +/- 3.58 1.370% * 17.2258% (0.07 0.02 0.02) = 1.364% HB THR 10 - HN LYS+ 118 62.19 +/-16.28 0.267% * 40.5268% (0.17 0.02 0.02) = 0.625% HA TYR 100 - HN LYS+ 118 52.62 +/- 5.40 0.205% * 25.0216% (0.11 0.02 0.02) = 0.297% Distance limit 5.50 A violated in 20 structures by 12.84 A, eliminated. Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.235, support = 0.237, residual support = 0.233: HA LYS+ 119 - HN LYS+ 118 4.95 +/- 0.10 89.585% * 83.4751% (0.24 0.24 0.23) = 99.749% kept HA ARG+ 115 - HN LYS+ 118 8.74 +/- 0.39 3.095% * 3.1629% (0.11 0.02 0.02) = 0.131% HA LYS+ 120 - HN LYS+ 118 7.59 +/- 0.43 7.319% * 1.2355% (0.04 0.02 0.02) = 0.121% HA LYS+ 34 - HN LYS+ 118 54.56 +/-12.68 0.000% * 6.3271% (0.21 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 118 35.43 +/- 3.43 0.001% * 1.2355% (0.04 0.02 0.02) = 0.000% HA1 GLY 72 - HN LYS+ 118 66.11 +/-15.42 0.000% * 4.5639% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 0.235, residual support = 0.235: QD LYS+ 118 - HN LYS+ 118 4.12 +/- 0.28 99.996% * 59.5413% (0.16 0.24 0.24) = 100.000% kept QD LYS+ 21 - HN LYS+ 118 51.06 +/-16.24 0.003% * 2.7644% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 118 55.83 +/-15.41 0.000% * 7.2199% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LYS+ 118 62.79 +/-16.16 0.000% * 6.7994% (0.22 0.02 0.02) = 0.000% QD LYS+ 69 - HN LYS+ 118 57.19 +/-14.47 0.000% * 3.3023% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 118 62.30 +/-13.11 0.000% * 6.7994% (0.22 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 118 63.47 +/-13.87 0.000% * 7.2199% (0.23 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 118 52.05 +/- 9.31 0.000% * 1.4577% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 118 66.56 +/-15.09 0.000% * 4.8958% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.496, support = 6.36, residual support = 54.6: QD LYS+ 69 - HN ASP- 70 3.78 +/- 0.32 47.908% * 70.8668% (0.57 6.50 54.59) = 76.546% kept HB3 LYS+ 69 - HN ASP- 70 3.90 +/- 0.29 37.315% * 27.8610% (0.25 5.91 54.59) = 23.439% kept QD LYS+ 66 - HN ASP- 70 4.55 +/- 0.08 14.432% * 0.0440% (0.12 0.02 5.00) = 0.014% HG LEU 61 - HN ASP- 70 9.49 +/- 0.91 0.212% * 0.0699% (0.18 0.02 0.02) = 0.000% QD LYS+ 58 - HN ASP- 70 11.49 +/- 1.56 0.076% * 0.1920% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 70 12.75 +/- 0.25 0.030% * 0.1277% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 70 14.98 +/- 0.79 0.012% * 0.2319% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 70 18.90 +/- 0.73 0.003% * 0.1824% (0.48 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 70 19.20 +/- 0.28 0.003% * 0.1422% (0.37 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 70 16.44 +/- 0.34 0.006% * 0.0497% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ASP- 70 17.97 +/- 0.68 0.004% * 0.0699% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 70 50.89 +/-10.87 0.000% * 0.1625% (0.43 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.92, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 6.03, residual support = 61.5: O HB2 ASP- 70 - HN ASP- 70 2.14 +/- 0.06 99.925% * 98.0586% (0.66 6.03 61.48) = 100.000% kept HB2 ASP- 63 - HN ASP- 70 7.90 +/- 0.21 0.041% * 0.3251% (0.66 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 70 9.29 +/- 1.43 0.026% * 0.2827% (0.57 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 70 11.21 +/- 0.31 0.005% * 0.3251% (0.66 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 70 13.65 +/- 0.85 0.002% * 0.1112% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 70 19.63 +/- 1.62 0.000% * 0.1714% (0.35 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 70 18.75 +/- 1.48 0.000% * 0.1112% (0.22 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 70 16.55 +/- 0.12 0.000% * 0.0571% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 70 21.63 +/- 0.25 0.000% * 0.1845% (0.37 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 70 28.75 +/- 0.33 0.000% * 0.3230% (0.65 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 70 40.33 +/- 6.11 0.000% * 0.0503% (0.10 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 300 (5.30, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 301 (4.38, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 5.33, residual support = 60.0: O HA ASP- 70 - HN ASP- 70 2.84 +/- 0.01 81.712% * 72.9130% (0.50 5.42 61.48) = 92.747% kept HB2 SER 67 - HN ASP- 70 3.71 +/- 0.34 18.196% * 25.6047% (0.22 4.26 41.78) = 7.253% kept HA VAL 4 - HN ASP- 70 10.29 +/- 0.28 0.037% * 0.2692% (0.50 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 70 10.12 +/- 0.10 0.040% * 0.0544% (0.10 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 70 13.98 +/- 0.27 0.006% * 0.2942% (0.55 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 70 14.53 +/- 0.41 0.005% * 0.3491% (0.65 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 70 15.02 +/- 0.41 0.004% * 0.0784% (0.15 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 70 20.12 +/- 0.46 0.001% * 0.0878% (0.16 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 70 45.46 +/- 8.08 0.000% * 0.3491% (0.65 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.63, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 6.03, residual support = 61.5: O HB3 ASP- 70 - HN ASP- 70 2.94 +/- 0.09 99.960% * 98.7834% (0.64 6.03 61.48) = 100.000% kept QB ASN 29 - HN ASP- 70 11.79 +/- 0.35 0.025% * 0.0756% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 70 15.48 +/- 0.66 0.005% * 0.3364% (0.65 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 70 15.13 +/- 0.26 0.006% * 0.0594% (0.12 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 70 21.24 +/- 4.21 0.004% * 0.0672% (0.13 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 70 25.62 +/- 3.73 0.000% * 0.3327% (0.65 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 70 30.77 +/- 4.34 0.000% * 0.2058% (0.40 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 70 44.87 +/- 9.20 0.000% * 0.1395% (0.27 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.89, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.247, support = 5.92, residual support = 54.6: HB2 LYS+ 69 - HN ASP- 70 3.06 +/- 0.40 96.447% * 94.4375% (0.25 5.92 54.59) = 99.984% kept HB2 LYS+ 66 - HN ASP- 70 6.26 +/- 0.44 3.214% * 0.3810% (0.30 0.02 5.00) = 0.013% HG3 GLU- 3 - HN ASP- 70 8.48 +/- 0.15 0.270% * 0.8497% (0.66 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN ASP- 70 12.15 +/- 0.37 0.031% * 0.1311% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 70 15.83 +/- 0.56 0.007% * 0.5837% (0.45 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 70 14.75 +/- 1.33 0.012% * 0.2899% (0.22 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 70 14.40 +/- 0.25 0.011% * 0.2899% (0.22 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 70 18.46 +/- 1.73 0.003% * 0.5837% (0.45 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 70 20.44 +/- 0.54 0.001% * 0.7621% (0.59 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 70 23.32 +/- 3.00 0.001% * 0.8329% (0.65 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 70 22.09 +/- 0.36 0.001% * 0.7098% (0.55 0.02 0.02) = 0.000% HB3 GLN 56 - HN ASP- 70 18.13 +/- 0.70 0.003% * 0.1488% (0.12 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.656, support = 6.99, residual support = 20.5: HA LEU 68 - HN ASP- 70 4.10 +/- 0.06 53.520% * 67.7835% (0.66 8.24 12.03) = 71.417% kept HB3 SER 67 - HN ASP- 70 4.20 +/- 0.44 46.348% * 31.3258% (0.65 3.88 41.78) = 28.582% kept QB SER 95 - HN ASP- 70 11.36 +/- 0.23 0.118% * 0.1195% (0.48 0.02 0.02) = 0.000% HA LYS+ 33 - HN ASP- 70 17.88 +/- 0.26 0.008% * 0.1065% (0.43 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 70 23.64 +/- 0.44 0.001% * 0.1646% (0.66 0.02 0.02) = 0.000% HA VAL 39 - HN ASP- 70 23.90 +/- 0.24 0.001% * 0.1318% (0.53 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 70 23.46 +/- 0.30 0.002% * 0.0932% (0.37 0.02 0.02) = 0.000% HB THR 41 - HN ASP- 70 24.87 +/- 0.48 0.001% * 0.1195% (0.48 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 70 42.08 +/- 6.28 0.000% * 0.1557% (0.62 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 306 (8.25, 8.26, 123.21 ppm): 1 diagonal assignment: HN ASP- 70 - HN ASP- 70 (0.62) kept Peak 307 (1.74, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.37, support = 6.14, residual support = 72.9: QD1 LEU 71 - HN ASP- 70 4.31 +/- 0.09 85.992% * 33.7158% (0.32 5.89 72.86) = 76.360% kept HB3 LEU 71 - HN ASP- 70 5.85 +/- 0.02 13.774% * 65.1650% (0.53 6.92 72.86) = 23.639% kept QB ARG+ 78 - HN ASP- 70 15.16 +/- 0.13 0.046% * 0.1331% (0.37 0.02 0.02) = 0.000% HB VAL 4 - HN ASP- 70 12.89 +/- 0.57 0.128% * 0.0363% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 70 17.28 +/- 0.26 0.021% * 0.1964% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 70 18.43 +/- 1.09 0.016% * 0.1144% (0.32 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 70 23.05 +/- 0.55 0.004% * 0.2269% (0.64 0.02 0.02) = 0.000% QB LYS+ 92 - HN ASP- 70 18.82 +/- 1.68 0.015% * 0.0465% (0.13 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 70 21.90 +/- 0.62 0.005% * 0.0967% (0.27 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 70 38.39 +/- 6.50 0.000% * 0.1237% (0.35 0.02 0.02) = 0.000% QB LYS+ 120 - HN ASP- 70 61.23 +/-15.59 0.000% * 0.0726% (0.20 0.02 0.02) = 0.000% QB LYS+ 119 - HN ASP- 70 58.73 +/-14.59 0.000% * 0.0726% (0.20 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 308 (7.27, 7.27, 123.17 ppm): 1 diagonal assignment: HN ASP- 63 - HN ASP- 63 (0.70) kept Peak 309 (8.82, 7.27, 123.17 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 4.81, residual support = 23.1: T HN THR 62 - HN ASP- 63 2.56 +/- 0.09 99.997% * 99.7098% (0.64 4.81 23.12) = 100.000% kept HN ARG+ 78 - HN ASP- 63 14.45 +/- 0.19 0.003% * 0.2902% (0.45 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 310 (2.50, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 4.75, residual support = 23.9: O HB3 ASP- 63 - HN ASP- 63 2.11 +/- 0.13 99.975% * 99.3429% (0.73 4.75 23.87) = 100.000% kept QB MET 96 - HN ASP- 63 9.03 +/- 0.63 0.022% * 0.1441% (0.25 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 63 12.05 +/- 0.36 0.003% * 0.4077% (0.71 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 63 23.16 +/- 0.48 0.000% * 0.1053% (0.18 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 311 (2.92, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 4.16, residual support = 23.9: O HB2 ASP- 63 - HN ASP- 63 3.28 +/- 0.14 99.736% * 97.3320% (0.73 4.16 23.87) = 99.999% kept HB2 ASP- 70 - HN ASP- 63 10.09 +/- 0.20 0.124% * 0.4676% (0.73 0.02 0.02) = 0.001% HB2 ASP- 30 - HN ASP- 63 10.65 +/- 0.26 0.089% * 0.4676% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 63 13.41 +/- 0.90 0.025% * 0.1303% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 63 16.44 +/- 0.91 0.007% * 0.4326% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 63 16.71 +/- 1.42 0.008% * 0.2842% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 63 16.15 +/- 1.29 0.009% * 0.1303% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 63 21.95 +/- 0.49 0.001% * 0.3032% (0.48 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 63 25.99 +/- 0.36 0.000% * 0.4523% (0.71 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.728, support = 4.46, residual support = 23.9: O HA ASP- 63 - HN ASP- 63 2.82 +/- 0.08 99.759% * 98.8899% (0.73 4.46 23.87) = 99.999% kept HA SER 27 - HN ASP- 63 7.76 +/- 0.27 0.238% * 0.2176% (0.36 0.02 0.02) = 0.001% HA ASP- 52 - HN ASP- 63 17.19 +/- 0.20 0.002% * 0.3580% (0.59 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 63 18.53 +/- 0.42 0.001% * 0.4230% (0.70 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 63 21.76 +/- 0.27 0.000% * 0.1115% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.05, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.637, support = 2.25, residual support = 8.47: QD2 LEU 71 - HN ASP- 63 3.13 +/- 0.14 99.633% * 97.7964% (0.64 2.25 8.47) = 99.997% kept HB3 LEU 50 - HN ASP- 63 8.42 +/- 0.18 0.272% * 0.8703% (0.64 0.02 0.02) = 0.002% QB ALA 81 - HN ASP- 63 10.36 +/- 0.25 0.081% * 0.3422% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 63 13.95 +/- 0.46 0.013% * 0.9910% (0.73 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 3.6, residual support = 23.1: O HA THR 62 - HN ASP- 63 3.26 +/- 0.09 99.115% * 97.5379% (0.73 3.60 23.12) = 99.998% kept HA ASP- 93 - HN ASP- 63 7.55 +/- 0.42 0.693% * 0.2453% (0.33 0.02 0.02) = 0.002% HA MET 96 - HN ASP- 63 10.34 +/- 0.47 0.102% * 0.3098% (0.42 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 63 10.98 +/- 0.33 0.071% * 0.3098% (0.42 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 63 14.92 +/- 0.83 0.012% * 0.5051% (0.68 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 63 16.81 +/- 0.33 0.005% * 0.1689% (0.23 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 63 21.89 +/- 0.39 0.001% * 0.5051% (0.68 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 63 23.52 +/- 0.40 0.001% * 0.4182% (0.56 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 315 (0.51, 7.27, 123.17 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 4.65, residual support = 10.9: QD1 LEU 28 - HN ASP- 63 1.99 +/- 0.13 100.000% *100.0000% (0.70 4.65 10.90) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 316 (0.82, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.506, support = 2.46, residual support = 5.77: QD2 LEU 61 - HN ASP- 63 4.65 +/- 0.35 38.735% * 57.4089% (0.73 1.72 0.83) = 50.874% kept QD2 LEU 28 - HN ASP- 63 4.41 +/- 0.34 52.435% * 40.8952% (0.28 3.23 10.90) = 49.059% kept HG LEU 71 - HN ASP- 63 6.15 +/- 0.16 7.264% * 0.3548% (0.39 0.02 8.47) = 0.059% QG2 ILE 79 - HN ASP- 63 9.00 +/- 0.20 0.738% * 0.2531% (0.28 0.02 0.02) = 0.004% QG2 VAL 84 - HN ASP- 63 9.76 +/- 0.41 0.469% * 0.2301% (0.25 0.02 0.02) = 0.002% QD2 LEU 7 - HN ASP- 63 11.45 +/- 0.57 0.186% * 0.2082% (0.23 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 63 13.95 +/- 0.46 0.054% * 0.4276% (0.47 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 63 13.45 +/- 0.25 0.066% * 0.1041% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 63 14.00 +/- 0.36 0.052% * 0.1181% (0.13 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 317 (4.28, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 3.59, residual support = 23.1: HB THR 62 - HN ASP- 63 4.60 +/- 0.05 84.138% * 97.9032% (0.70 3.59 23.12) = 99.960% kept HA LEU 71 - HN ASP- 63 6.45 +/- 0.22 11.296% * 0.1604% (0.20 0.02 8.47) = 0.022% HB2 SER 27 - HN ASP- 63 7.57 +/- 0.35 4.432% * 0.3267% (0.42 0.02 0.02) = 0.018% HA LEU 35 - HN ASP- 63 15.05 +/- 0.32 0.070% * 0.4819% (0.61 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 63 15.25 +/- 0.44 0.065% * 0.0890% (0.11 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 63 41.85 +/- 6.07 0.000% * 0.4819% (0.61 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 63 46.66 +/- 7.45 0.000% * 0.5568% (0.71 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 318 (1.29, 7.27, 123.17 ppm): 11 chemical-shift based assignments, quality = 0.596, support = 0.0183, residual support = 0.0183: HG12 ILE 48 - HN ASP- 63 7.23 +/- 0.52 56.747% * 12.4327% (0.64 0.02 0.02) = 61.462% kept QG LYS+ 92 - HN ASP- 63 10.19 +/- 1.77 13.489% * 12.8541% (0.66 0.02 0.02) = 15.105% kept HB3 LEU 31 - HN ASP- 63 9.33 +/- 0.36 12.758% * 13.5582% (0.70 0.02 0.02) = 15.070% kept HG13 ILE 79 - HN ASP- 63 11.34 +/- 0.24 3.793% * 9.2719% (0.48 0.02 0.02) = 3.064% HB3 LYS+ 58 - HN ASP- 63 10.24 +/- 0.31 7.116% * 4.6532% (0.24 0.02 0.02) = 2.884% HG LEU 50 - HN ASP- 63 11.21 +/- 0.21 3.990% * 2.5101% (0.13 0.02 0.02) = 0.873% QG2 THR 10 - HN ASP- 63 13.95 +/- 0.46 1.088% * 6.0559% (0.31 0.02 0.02) = 0.574% QG LYS+ 21 - HN ASP- 63 16.50 +/- 0.36 0.400% * 14.3010% (0.73 0.02 0.02) = 0.498% QG LYS+ 99 - HN ASP- 63 16.63 +/- 1.72 0.472% * 9.2719% (0.48 0.02 0.02) = 0.382% HB3 LYS+ 21 - HN ASP- 63 19.50 +/- 0.30 0.145% * 6.9765% (0.36 0.02 0.02) = 0.088% QB ALA 116 - HN ASP- 63 49.42 +/- 8.04 0.001% * 8.1146% (0.42 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.23 A, eliminated. Peak unassigned. Peak 319 (1.82, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.524, support = 0.0199, residual support = 0.0199: HG2 LYS+ 32 - HN ASP- 63 8.83 +/- 0.37 27.929% * 16.3798% (0.56 0.02 0.02) = 41.133% kept HB2 LEU 50 - HN ASP- 63 9.48 +/- 0.18 18.070% * 13.8652% (0.48 0.02 0.02) = 22.528% kept QB LYS+ 32 - HN ASP- 63 8.30 +/- 0.33 39.938% * 3.3070% (0.11 0.02 0.02) = 11.875% kept HB3 MET 46 - HN ASP- 63 11.31 +/- 0.42 6.312% * 20.2748% (0.70 0.02 0.02) = 11.506% kept HG LEU 35 - HN ASP- 63 12.64 +/- 0.70 3.317% * 21.4331% (0.73 0.02 0.02) = 6.393% kept HB2 LEU 35 - HN ASP- 63 12.75 +/- 0.83 3.219% * 21.4331% (0.73 0.02 0.02) = 6.203% kept HB VAL 82 - HN ASP- 63 14.99 +/- 0.81 1.215% * 3.3070% (0.11 0.02 0.02) = 0.361% Distance limit 5.50 A violated in 20 structures by 1.62 A, eliminated. Peak unassigned. Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.179, support = 0.019, residual support = 0.019: HA GLU- 60 - HN ASP- 63 6.90 +/- 0.11 93.439% * 5.9047% (0.13 0.02 0.02) = 78.572% kept HA ILE 79 - HN ASP- 63 11.16 +/- 0.20 5.291% * 21.8110% (0.48 0.02 0.02) = 16.433% kept HA ASP- 83 - HN ASP- 63 15.12 +/- 0.45 0.860% * 33.7160% (0.73 0.02 0.02) = 4.127% HA THR 10 - HN ASP- 63 17.92 +/- 0.30 0.308% * 10.4063% (0.23 0.02 0.02) = 0.456% HA ASP- 54 - HN ASP- 63 21.50 +/- 0.23 0.103% * 28.1619% (0.61 0.02 0.02) = 0.412% Distance limit 5.50 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 321 (1.58, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.295, support = 0.0179, residual support = 10.4: QD LYS+ 66 - HN ASP- 63 5.09 +/- 0.15 93.421% * 6.4638% (0.33 0.02 11.63) = 89.467% kept HG2 ARG+ 47 - HN ASP- 63 9.88 +/- 0.84 2.125% * 14.1320% (0.72 0.02 0.02) = 4.450% QD LYS+ 58 - HN ASP- 63 11.19 +/- 1.13 0.998% * 14.2899% (0.73 0.02 0.02) = 2.113% HB3 LYS+ 58 - HN ASP- 63 10.24 +/- 0.31 1.447% * 6.6008% (0.34 0.02 0.02) = 1.415% HB3 GLN 49 - HN ASP- 63 10.74 +/- 0.43 1.118% * 7.0178% (0.36 0.02 0.02) = 1.162% HG3 LYS+ 34 - HN ASP- 63 13.40 +/- 0.81 0.300% * 14.1320% (0.72 0.02 0.02) = 0.627% QD LYS+ 69 - HN ASP- 63 12.62 +/- 0.32 0.413% * 7.5854% (0.39 0.02 0.02) = 0.464% HB2 LEU 57 - HN ASP- 63 14.95 +/- 0.45 0.150% * 12.9301% (0.66 0.02 0.02) = 0.287% HB3 LEU 37 - HN ASP- 63 19.81 +/- 0.85 0.029% * 3.2098% (0.16 0.02 0.02) = 0.014% QB ARG+ 115 - HN ASP- 63 50.41 +/- 8.72 0.000% * 13.6384% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 3.89, residual support = 18.1: HN GLY 64 - HN ASP- 63 2.97 +/- 0.37 99.525% * 97.1613% (0.64 3.89 18.15) = 99.998% kept HN LEU 31 - HN ASP- 63 9.15 +/- 0.17 0.146% * 0.5166% (0.66 0.02 0.02) = 0.001% T HN MET 96 - HN ASP- 63 8.66 +/- 0.63 0.225% * 0.3261% (0.42 0.02 0.02) = 0.001% HN ASP- 93 - HN ASP- 63 10.07 +/- 0.63 0.092% * 0.1282% (0.16 0.02 0.02) = 0.000% HN LYS+ 99 - HN ASP- 63 16.03 +/- 1.46 0.006% * 0.2804% (0.36 0.02 0.02) = 0.000% HN GLY 86 - HN ASP- 63 17.61 +/- 0.51 0.003% * 0.4997% (0.64 0.02 0.02) = 0.000% HN GLY 87 - HN ASP- 63 18.30 +/- 0.65 0.002% * 0.4812% (0.61 0.02 0.02) = 0.000% T HN GLY 108 - HN ASP- 63 39.31 +/- 5.14 0.000% * 0.2804% (0.36 0.02 0.02) = 0.000% HN ARG+ 115 - HN ASP- 63 55.81 +/- 9.56 0.000% * 0.3261% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 323 (4.86, 8.65, 123.02 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.46, residual support = 19.7: O HA ASP- 83 - HN VAL 84 2.28 +/- 0.03 99.996% * 98.9280% (0.83 4.46 19.74) = 100.000% kept HA ILE 79 - HN VAL 84 13.85 +/- 0.32 0.002% * 0.3915% (0.74 0.02 0.02) = 0.000% HA THR 10 - HN VAL 84 13.49 +/- 0.23 0.002% * 0.2281% (0.43 0.02 0.02) = 0.000% HA ASP- 54 - HN VAL 84 25.74 +/- 0.35 0.000% * 0.4523% (0.85 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.84, 8.65, 123.02 ppm): 12 chemical-shift based assignments, quality = 0.859, support = 4.35, residual support = 59.6: QG2 VAL 84 - HN VAL 84 2.04 +/- 0.31 85.142% * 44.8616% (0.86 4.18 59.65) = 83.485% kept QG1 VAL 84 - HN VAL 84 2.88 +/- 0.56 14.097% * 53.5909% (0.83 5.18 59.65) = 16.512% kept QG2 VAL 39 - HN VAL 84 4.80 +/- 0.24 0.729% * 0.2146% (0.86 0.02 0.02) = 0.003% QG2 ILE 9 - HN VAL 84 10.17 +/- 0.22 0.008% * 0.2113% (0.85 0.02 0.02) = 0.000% QG2 ILE 79 - HN VAL 84 10.17 +/- 0.26 0.007% * 0.2113% (0.85 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 84 11.01 +/- 0.67 0.006% * 0.1239% (0.50 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 84 10.90 +/- 0.33 0.005% * 0.1544% (0.62 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 84 11.92 +/- 0.18 0.003% * 0.1963% (0.79 0.02 0.02) = 0.000% QD2 LEU 61 - HN VAL 84 12.31 +/- 0.84 0.002% * 0.0433% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 84 15.67 +/- 0.36 0.001% * 0.1416% (0.57 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 84 15.79 +/- 0.31 0.001% * 0.0609% (0.25 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 84 19.09 +/- 0.51 0.000% * 0.1899% (0.76 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.95, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.824, support = 0.0198, residual support = 0.0198: HA ILE 48 - HN VAL 84 8.88 +/- 0.35 98.688% * 37.0925% (0.83 0.02 0.02) = 98.799% kept HA GLU- 19 - HN VAL 84 19.62 +/- 0.21 0.867% * 39.1245% (0.88 0.02 0.02) = 0.916% HA ASP- 6 - HN VAL 84 21.91 +/- 0.18 0.444% * 23.7830% (0.53 0.02 0.02) = 0.285% Distance limit 5.50 A violated in 20 structures by 3.38 A, eliminated. Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 4.5, residual support = 59.6: O HA VAL 84 - HN VAL 84 2.88 +/- 0.04 95.764% * 97.5108% (0.86 4.50 59.65) = 99.994% kept HA THR 85 - HN VAL 84 4.92 +/- 0.18 4.060% * 0.1230% (0.25 0.02 27.93) = 0.005% HA GLU- 89 - HN VAL 84 8.95 +/- 1.09 0.133% * 0.4269% (0.85 0.02 0.02) = 0.001% HA LEU 37 - HN VAL 84 11.17 +/- 0.29 0.029% * 0.4269% (0.85 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 84 17.13 +/- 2.88 0.007% * 0.4414% (0.88 0.02 0.02) = 0.000% HB THR 14 - HN VAL 84 14.20 +/- 0.58 0.007% * 0.4384% (0.87 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 84 21.76 +/- 0.52 0.001% * 0.0683% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 84 60.64 +/-10.48 0.000% * 0.4414% (0.88 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 84 53.18 +/-10.20 0.000% * 0.1230% (0.25 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 327 (5.10, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 6.19, residual support = 56.6: HA MET 46 - HN VAL 84 2.56 +/- 0.27 99.952% * 99.8109% (0.67 6.19 56.57) = 100.000% kept HA THR 11 - HN VAL 84 9.32 +/- 0.26 0.048% * 0.1891% (0.40 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 328 (2.42, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 4.65, residual support = 19.7: HB3 ASP- 83 - HN VAL 84 4.34 +/- 0.23 99.973% * 98.7179% (0.33 4.65 19.74) = 100.000% kept HG3 MET 26 - HN VAL 84 17.75 +/- 0.53 0.023% * 1.1289% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN VAL 84 23.30 +/- 0.57 0.004% * 0.1531% (0.12 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 1.99, residual support = 2.84: QG1 VAL 82 - HN VAL 84 4.82 +/- 0.29 84.913% * 97.5727% (0.57 1.99 2.85) = 99.953% kept QD1 ILE 48 - HN VAL 84 6.74 +/- 0.39 12.676% * 0.2339% (0.14 0.02 0.02) = 0.036% QD1 LEU 31 - HN VAL 84 10.34 +/- 0.68 0.975% * 0.3779% (0.22 0.02 0.02) = 0.004% QG2 THR 10 - HN VAL 84 10.90 +/- 0.33 0.661% * 0.4253% (0.25 0.02 0.02) = 0.003% QD1 ILE 79 - HN VAL 84 11.72 +/- 0.28 0.428% * 0.3374% (0.20 0.02 0.02) = 0.002% QD1 LEU 57 - HN VAL 84 13.03 +/- 0.91 0.247% * 0.3374% (0.20 0.02 0.02) = 0.001% QG2 VAL 73 - HN VAL 84 15.19 +/- 0.32 0.092% * 0.3779% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 84 22.12 +/- 0.36 0.009% * 0.3374% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.89, residual support = 59.4: O HB VAL 84 - HN VAL 84 3.19 +/- 0.55 80.644% * 75.6552% (0.88 4.76 59.65) = 93.087% kept HG2 MET 46 - HN VAL 84 4.33 +/- 0.30 19.301% * 23.4730% (0.20 6.62 56.57) = 6.912% kept HB2 GLN 49 - HN VAL 84 11.75 +/- 0.93 0.052% * 0.3159% (0.87 0.02 0.02) = 0.000% HB3 TYR 22 - HN VAL 84 18.80 +/- 0.23 0.002% * 0.3124% (0.86 0.02 0.02) = 0.000% HG2 GLU- 19 - HN VAL 84 21.28 +/- 0.23 0.001% * 0.2436% (0.67 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.00, 8.65, 123.02 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 2.34, residual support = 4.32: QG2 THR 41 - HN VAL 84 3.21 +/- 0.28 98.716% * 93.2751% (0.46 2.34 4.32) = 99.987% kept QG1 VAL 43 - HN VAL 84 8.02 +/- 0.28 0.443% * 1.5025% (0.87 0.02 0.02) = 0.007% QG2 THR 62 - HN VAL 84 9.28 +/- 0.89 0.243% * 0.7976% (0.46 0.02 0.02) = 0.002% QG2 VAL 43 - HN VAL 84 8.00 +/- 0.19 0.464% * 0.2655% (0.15 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 84 10.90 +/- 0.33 0.075% * 1.5115% (0.88 0.02 0.02) = 0.001% QG1 VAL 38 - HN VAL 84 11.41 +/- 0.20 0.055% * 1.4340% (0.83 0.02 0.02) = 0.001% QG2 THR 106 - HN VAL 84 26.62 +/- 7.07 0.003% * 1.2139% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 4.67, residual support = 19.7: HB2 ASP- 83 - HN VAL 84 3.93 +/- 0.40 99.140% * 99.5732% (0.20 4.67 19.74) = 99.996% kept HB3 ASN 12 - HN VAL 84 8.98 +/- 0.45 0.860% * 0.4268% (0.20 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 333 (8.65, 8.65, 123.02 ppm): 1 diagonal assignment: HN VAL 84 - HN VAL 84 (0.74) kept Peak 334 (3.88, 8.65, 123.02 ppm): 10 chemical-shift based assignments, quality = 0.834, support = 7.75, residual support = 56.7: HB3 SER 45 - HN VAL 84 3.84 +/- 0.56 78.111% * 98.3644% (0.83 7.75 56.68) = 99.959% kept HB THR 41 - HN VAL 84 4.99 +/- 0.43 20.901% * 0.1412% (0.46 0.02 4.32) = 0.038% HA VAL 39 - HN VAL 84 8.79 +/- 0.27 0.645% * 0.1628% (0.53 0.02 0.02) = 0.001% HA LYS+ 33 - HN VAL 84 10.97 +/- 0.29 0.166% * 0.2241% (0.74 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 84 12.51 +/- 0.18 0.074% * 0.2051% (0.67 0.02 0.02) = 0.000% QB SER 95 - HN VAL 84 12.58 +/- 0.83 0.080% * 0.1412% (0.46 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 84 19.14 +/- 0.44 0.006% * 0.2538% (0.83 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 84 16.70 +/- 0.44 0.014% * 0.0597% (0.20 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 84 22.91 +/- 0.43 0.002% * 0.2328% (0.76 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 84 35.76 +/- 8.04 0.001% * 0.2149% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (9.06, 8.65, 123.02 ppm): 1 chemical-shift based assignment, quality = 0.834, support = 5.91, residual support = 50.0: HN ARG+ 47 - HN VAL 84 3.84 +/- 0.34 100.000% *100.0000% (0.83 5.91 50.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 7.38, residual support = 56.7: HB2 SER 45 - HN VAL 84 4.27 +/- 0.66 99.170% * 99.0165% (0.67 7.38 56.68) = 99.997% kept HA1 GLY 40 - HN VAL 84 9.85 +/- 0.43 0.809% * 0.3243% (0.81 0.02 0.02) = 0.003% HB THR 106 - HN VAL 84 31.13 +/- 8.26 0.006% * 0.3443% (0.86 0.02 0.02) = 0.000% HD2 PRO 23 - HN VAL 84 20.96 +/- 0.35 0.010% * 0.1575% (0.40 0.02 0.02) = 0.000% HA1 GLY 25 - HN VAL 84 23.32 +/- 0.37 0.005% * 0.1575% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.6, residual support = 27.9: QG2 THR 85 - HN VAL 84 4.10 +/- 0.60 99.515% * 99.4171% (0.88 3.60 27.93) = 99.998% kept QG2 THR 10 - HN VAL 84 10.90 +/- 0.33 0.401% * 0.3348% (0.53 0.02 0.02) = 0.001% HB3 LEU 61 - HN VAL 84 14.31 +/- 0.79 0.084% * 0.2481% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 338 (8.57, 8.56, 123.00 ppm): 1 diagonal assignment: HN GLU- 94 - HN GLU- 94 (0.88) kept Peak 339 (4.51, 8.56, 123.00 ppm): 11 chemical-shift based assignments, quality = 0.768, support = 3.97, residual support = 25.5: O HA ASP- 93 - HN GLU- 94 2.35 +/- 0.01 96.877% * 96.5889% (0.77 3.97 25.47) = 99.995% kept HA THR 62 - HN GLU- 94 4.67 +/- 0.90 2.833% * 0.1399% (0.22 0.02 0.02) = 0.004% HA MET 96 - HN GLU- 94 7.06 +/- 0.78 0.205% * 0.4288% (0.68 0.02 0.02) = 0.001% HA SER 45 - HN GLU- 94 8.89 +/- 0.87 0.040% * 0.2731% (0.43 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 94 8.78 +/- 0.21 0.036% * 0.2516% (0.40 0.02 0.02) = 0.000% HA ASP- 90 - HN GLU- 94 11.74 +/- 0.55 0.007% * 0.2106% (0.33 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 94 16.88 +/- 0.89 0.001% * 0.5032% (0.79 0.02 0.02) = 0.000% HB THR 11 - HN GLU- 94 17.76 +/- 0.72 0.001% * 0.5415% (0.85 0.02 0.02) = 0.000% HA PRO 23 - HN GLU- 94 21.30 +/- 0.38 0.000% * 0.4493% (0.71 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 94 22.84 +/- 0.56 0.000% * 0.2952% (0.47 0.02 0.02) = 0.000% HA THR 14 - HN GLU- 94 24.58 +/- 0.79 0.000% * 0.3177% (0.50 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.24, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 3.95, residual support = 10.6: O HA GLU- 94 - HN GLU- 94 2.83 +/- 0.06 99.077% * 96.8547% (0.74 3.95 10.64) = 99.998% kept HA LYS+ 92 - HN GLU- 94 6.23 +/- 0.05 0.881% * 0.1633% (0.25 0.02 0.02) = 0.001% HB THR 85 - HN GLU- 94 13.16 +/- 1.19 0.013% * 0.3562% (0.54 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 94 12.73 +/- 0.42 0.012% * 0.2633% (0.40 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 94 13.97 +/- 2.26 0.012% * 0.1633% (0.25 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 94 16.25 +/- 0.39 0.003% * 0.4905% (0.74 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 94 18.38 +/- 2.55 0.002% * 0.5873% (0.88 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 94 25.54 +/- 0.36 0.000% * 0.5094% (0.77 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 94 27.53 +/- 0.96 0.000% * 0.1633% (0.25 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 94 58.92 +/- 7.72 0.000% * 0.4488% (0.68 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 346 (8.41, 8.56, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 5.53, residual support = 11.7: HN SER 95 - HN GLU- 94 3.09 +/- 0.61 99.876% * 98.5929% (0.61 5.53 11.66) = 100.000% kept HN GLU- 98 - HN GLU- 94 10.69 +/- 1.82 0.099% * 0.4504% (0.77 0.02 0.02) = 0.000% HN LEU 50 - HN GLU- 94 13.50 +/- 0.54 0.022% * 0.1295% (0.22 0.02 0.02) = 0.000% HN ALA 13 - HN GLU- 94 19.79 +/- 0.85 0.002% * 0.3359% (0.57 0.02 0.02) = 0.000% HN ARG+ 110 - HN GLU- 94 42.13 +/- 5.15 0.000% * 0.4912% (0.84 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 347 (1.90, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 3.95, residual support = 10.6: O QB GLU- 94 - HN GLU- 94 2.83 +/- 0.24 99.793% * 96.7146% (0.68 3.95 10.64) = 99.999% kept QB GLU- 98 - HN GLU- 94 10.17 +/- 1.95 0.138% * 0.1782% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 94 11.55 +/- 0.44 0.025% * 0.5560% (0.77 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 94 11.67 +/- 1.10 0.026% * 0.3120% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 94 13.99 +/- 0.72 0.008% * 0.6353% (0.88 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 94 16.57 +/- 2.56 0.005% * 0.4146% (0.57 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 94 16.14 +/- 0.82 0.003% * 0.2635% (0.36 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 94 23.26 +/- 0.44 0.000% * 0.4898% (0.68 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 94 21.89 +/- 0.56 0.001% * 0.3372% (0.47 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLU- 94 26.45 +/- 0.61 0.000% * 0.0989% (0.14 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 348 (2.18, 7.78, 122.88 ppm): 11 chemical-shift based assignments, quality = 0.513, support = 6.54, residual support = 135.2: O HB2 GLU- 36 - HN GLU- 36 2.98 +/- 0.08 91.851% * 96.9896% (0.51 6.54 135.20) = 99.990% kept HG3 GLU- 36 - HN GLU- 36 4.50 +/- 0.11 7.986% * 0.1029% (0.18 0.02 135.20) = 0.009% HB ILE 48 - HN GLU- 36 9.64 +/- 0.23 0.081% * 0.2096% (0.36 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 36 12.13 +/- 0.30 0.020% * 0.3212% (0.56 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 36 12.73 +/- 0.76 0.016% * 0.3212% (0.56 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 36 13.10 +/- 0.36 0.013% * 0.3212% (0.56 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 36 16.79 +/- 3.61 0.011% * 0.3670% (0.63 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 36 14.70 +/- 1.69 0.010% * 0.3703% (0.64 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 36 15.16 +/- 0.99 0.006% * 0.3503% (0.61 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 36 15.02 +/- 0.33 0.006% * 0.3503% (0.61 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 36 22.02 +/- 0.30 0.001% * 0.2965% (0.51 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.78, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.557, support = 0.019, residual support = 0.019: HD2 LYS+ 20 - HN GLU- 36 9.93 +/- 0.34 52.907% * 21.1781% (0.63 0.02 0.02) = 67.002% kept HB2 LEU 61 - HN GLU- 36 12.42 +/- 0.30 13.918% * 20.9441% (0.63 0.02 0.02) = 17.431% kept QD1 LEU 71 - HN GLU- 36 11.34 +/- 0.25 23.992% * 7.2885% (0.22 0.02 0.02) = 10.456% kept QB ARG+ 78 - HN GLU- 36 14.12 +/- 0.23 6.424% * 5.9409% (0.18 0.02 0.02) = 2.282% HB3 LYS+ 66 - HN GLU- 36 18.64 +/- 0.28 1.209% * 20.9441% (0.63 0.02 0.02) = 1.514% QB GLU- 3 - HN GLU- 36 18.88 +/- 0.18 1.118% * 17.1095% (0.51 0.02 0.02) = 1.144% QB LYS+ 109 - HN GLU- 36 29.71 +/- 8.05 0.433% * 6.5949% (0.20 0.02 0.02) = 0.171% Distance limit 4.47 A violated in 20 structures by 4.60 A, eliminated. Peak unassigned. Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 6.91, residual support = 135.2: O HB3 GLU- 36 - HN GLU- 36 2.09 +/- 0.03 99.327% * 98.8674% (0.61 6.91 135.20) = 99.998% kept HB2 MET 46 - HN GLU- 36 5.29 +/- 0.23 0.399% * 0.2079% (0.44 0.02 0.02) = 0.001% HB2 LYS+ 33 - HN GLU- 36 5.61 +/- 0.08 0.270% * 0.3020% (0.64 0.02 4.18) = 0.001% HG3 PRO 23 - HN GLU- 36 13.64 +/- 0.23 0.001% * 0.2863% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 36 12.07 +/- 0.30 0.003% * 0.0755% (0.16 0.02 0.02) = 0.000% HG2 PRO 17 - HN GLU- 36 17.75 +/- 0.29 0.000% * 0.2079% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 36 15.04 +/- 0.21 0.001% * 0.0530% (0.11 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (7.77, 7.78, 122.88 ppm): 1 diagonal assignment: HN GLU- 36 - HN GLU- 36 (0.63) kept Peak 352 (3.93, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 7.2, residual support = 135.2: O HA GLU- 36 - HN GLU- 36 2.72 +/- 0.02 99.878% * 98.5452% (0.44 7.20 135.20) = 100.000% kept HA LEU 28 - HN GLU- 36 9.05 +/- 0.27 0.075% * 0.0888% (0.14 0.02 0.02) = 0.000% QA GLY 86 - HN GLU- 36 12.28 +/- 0.62 0.012% * 0.3908% (0.63 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 36 12.04 +/- 0.20 0.013% * 0.3047% (0.49 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 36 11.49 +/- 0.15 0.018% * 0.1231% (0.20 0.02 0.02) = 0.000% QA GLY 87 - HN GLU- 36 14.91 +/- 0.20 0.004% * 0.2579% (0.41 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 36 19.96 +/- 0.32 0.001% * 0.2895% (0.46 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 353 (2.76, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 6.93, residual support = 135.2: HG2 GLU- 36 - HN GLU- 36 3.96 +/- 0.15 99.811% * 99.5691% (0.64 6.93 135.20) = 100.000% kept QB ASN 88 - HN GLU- 36 11.85 +/- 0.19 0.143% * 0.1512% (0.34 0.02 0.02) = 0.000% HB2 TYR 5 - HN GLU- 36 15.48 +/- 0.38 0.029% * 0.1399% (0.31 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 36 16.87 +/- 0.16 0.017% * 0.1399% (0.31 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.27, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 7.92, residual support = 83.4: O HA LEU 35 - HN GLU- 36 3.53 +/- 0.02 99.855% * 99.1163% (0.64 7.92 83.37) = 100.000% kept HB THR 62 - HN GLU- 36 13.60 +/- 1.23 0.037% * 0.2459% (0.63 0.02 0.02) = 0.000% HB2 SER 27 - HN GLU- 36 12.56 +/- 0.15 0.049% * 0.0698% (0.18 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 36 12.99 +/- 0.14 0.040% * 0.0559% (0.14 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 36 17.52 +/- 0.33 0.007% * 0.1421% (0.36 0.02 0.02) = 0.000% HA GLU- 94 - HN GLU- 36 16.44 +/- 1.19 0.011% * 0.0559% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 36 33.89 +/- 9.21 0.001% * 0.1320% (0.34 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 36 38.70 +/- 9.55 0.000% * 0.1822% (0.46 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 355 (0.98, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 2.84, residual support = 26.0: QG2 VAL 43 - HN GLU- 36 4.72 +/- 0.61 27.367% * 39.6035% (0.57 2.91 21.16) = 49.880% kept QG1 VAL 43 - HN GLU- 36 3.90 +/- 0.77 56.285% * 10.0930% (0.20 2.16 21.16) = 26.144% kept QG2 THR 41 - HN GLU- 36 5.12 +/- 0.22 10.424% * 49.9377% (0.62 3.42 41.53) = 23.956% kept QG1 VAL 38 - HN GLU- 36 5.69 +/- 0.35 5.828% * 0.0675% (0.14 0.02 22.79) = 0.018% QG2 THR 10 - HN GLU- 36 11.08 +/- 0.27 0.097% * 0.2983% (0.63 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 356 (8.06, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.639, support = 10.0, residual support = 83.4: T HN LEU 35 - HN GLU- 36 2.29 +/- 0.07 99.877% * 99.2580% (0.64 10.00 83.37) = 100.000% kept T HN ASP- 44 - HN GLU- 36 7.42 +/- 0.36 0.090% * 0.0553% (0.18 0.02 0.50) = 0.000% HN ASP- 30 - HN GLU- 36 8.85 +/- 0.08 0.031% * 0.1207% (0.39 0.02 0.02) = 0.000% HN PHE 91 - HN GLU- 36 14.64 +/- 0.74 0.002% * 0.1950% (0.63 0.02 0.02) = 0.000% HN LYS+ 92 - HN GLU- 36 16.22 +/- 1.17 0.001% * 0.1207% (0.39 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 36 23.38 +/- 0.25 0.000% * 0.0553% (0.18 0.02 0.02) = 0.000% HN VAL 114 - HN GLU- 36 45.33 +/-10.44 0.000% * 0.1950% (0.63 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 357 (4.12, 7.78, 122.88 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 4.62, residual support = 11.9: HA LYS+ 34 - HN GLU- 36 4.14 +/- 0.10 99.983% * 99.0496% (0.64 4.62 11.87) = 100.000% kept HA1 GLY 72 - HN GLU- 36 19.44 +/- 0.31 0.010% * 0.1610% (0.24 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 36 27.26 +/- 7.75 0.007% * 0.1610% (0.24 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLU- 36 59.34 +/-12.75 0.000% * 0.3720% (0.56 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLU- 36 49.16 +/-10.72 0.000% * 0.0955% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 36 61.99 +/-13.37 0.000% * 0.1610% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 358 (1.34, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 7.89, residual support = 83.4: HB3 LEU 35 - HN GLU- 36 3.42 +/- 0.34 98.585% * 97.8303% (0.51 7.89 83.37) = 99.997% kept HG2 LYS+ 20 - HN GLU- 36 8.21 +/- 0.19 0.610% * 0.1162% (0.24 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLU- 36 9.68 +/- 0.65 0.224% * 0.3096% (0.64 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN GLU- 36 9.71 +/- 0.17 0.219% * 0.3096% (0.64 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN GLU- 36 12.01 +/- 0.36 0.063% * 0.2586% (0.53 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLU- 36 12.46 +/- 0.34 0.051% * 0.1878% (0.39 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 36 11.08 +/- 0.27 0.098% * 0.0902% (0.19 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 36 10.86 +/- 0.94 0.137% * 0.0613% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 36 17.26 +/- 0.27 0.007% * 0.1914% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN GLU- 36 18.51 +/- 0.33 0.005% * 0.1388% (0.29 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 36 30.10 +/- 8.34 0.001% * 0.2586% (0.53 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 36 56.83 +/-12.08 0.000% * 0.2479% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 359 (7.33, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 8.5, residual support = 22.8: HN VAL 38 - HN GLU- 36 3.94 +/- 0.08 94.914% * 99.3870% (0.57 8.50 22.79) = 99.987% kept HN THR 41 - HN GLU- 36 6.56 +/- 0.33 4.729% * 0.2602% (0.64 0.02 41.53) = 0.013% HD22 ASN 12 - HN GLU- 36 11.55 +/- 0.77 0.164% * 0.1072% (0.26 0.02 0.02) = 0.000% HN THR 14 - HN GLU- 36 12.51 +/- 0.22 0.094% * 0.1477% (0.36 0.02 0.02) = 0.000% QE PHE 16 - HN GLU- 36 12.41 +/- 0.38 0.100% * 0.0979% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 360 (7.63, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.554, support = 0.0193, residual support = 0.0193: HD21 ASN 88 - HN GLU- 36 12.55 +/- 0.26 68.116% * 38.5542% (0.56 0.02 0.02) = 73.790% kept HN PHE 16 - HN GLU- 36 15.67 +/- 0.20 18.078% * 44.3478% (0.64 0.02 0.02) = 22.527% kept HN TYR 77 - HN GLU- 36 17.44 +/- 0.14 9.474% * 11.0828% (0.16 0.02 0.02) = 2.950% HN ASP- 75 - HN GLU- 36 19.87 +/- 0.13 4.332% * 6.0152% (0.09 0.02 0.02) = 0.732% Distance limit 5.37 A violated in 20 structures by 6.69 A, eliminated. Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.465, support = 7.98, residual support = 83.4: QD2 LEU 35 - HN GLU- 36 4.75 +/- 0.21 90.582% * 98.9804% (0.46 7.99 83.37) = 99.980% kept QG2 ILE 48 - HN GLU- 36 7.50 +/- 0.26 6.115% * 0.2208% (0.41 0.02 0.02) = 0.015% QD1 ILE 79 - HN GLU- 36 9.37 +/- 0.21 1.611% * 0.1530% (0.29 0.02 0.02) = 0.003% QG2 THR 10 - HN GLU- 36 11.08 +/- 0.27 0.584% * 0.1318% (0.25 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 36 11.37 +/- 0.26 0.505% * 0.1403% (0.26 0.02 0.02) = 0.001% QD1 LEU 61 - HN GLU- 36 12.00 +/- 1.13 0.452% * 0.0676% (0.13 0.02 0.02) = 0.000% QG2 VAL 4 - HN GLU- 36 15.44 +/- 0.33 0.081% * 0.1530% (0.29 0.02 0.02) = 0.000% QD1 LEU 57 - HN GLU- 36 15.87 +/- 0.70 0.071% * 0.1530% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 362 (1.57, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.634, support = 2.88, residual support = 11.9: HG3 LYS+ 34 - HN GLU- 36 5.54 +/- 0.15 90.593% * 96.1618% (0.63 2.88 11.87) = 99.980% kept HD3 LYS+ 20 - HN GLU- 36 8.65 +/- 0.61 6.903% * 0.1182% (0.11 0.02 0.02) = 0.009% HG2 ARG+ 47 - HN GLU- 36 11.71 +/- 0.36 1.044% * 0.5852% (0.56 0.02 0.02) = 0.007% HB3 GLN 49 - HN GLU- 36 13.22 +/- 0.77 0.517% * 0.2082% (0.20 0.02 0.02) = 0.001% HG LEU 61 - HN GLU- 36 13.46 +/- 0.36 0.449% * 0.1182% (0.11 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 36 17.70 +/- 0.56 0.087% * 0.6050% (0.57 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN GLU- 36 17.26 +/- 0.27 0.100% * 0.3276% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLU- 36 15.74 +/- 0.27 0.174% * 0.1876% (0.18 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLU- 36 19.55 +/- 0.67 0.049% * 0.4899% (0.46 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 36 20.60 +/- 0.55 0.036% * 0.4899% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN GLU- 36 19.69 +/- 0.44 0.045% * 0.1682% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 36 43.72 +/- 9.61 0.001% * 0.5402% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.07 A, kept. Peak 363 (7.41, 7.42, 122.90 ppm): 1 diagonal assignment: HN MET 26 - HN MET 26 (0.65) kept Peak 364 (1.98, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.402, support = 6.49, residual support = 120.8: O HB3 MET 26 - HN MET 26 2.44 +/- 0.24 69.207% * 46.5098% (0.38 6.51 164.97) = 66.580% kept HG3 PRO 23 - HN MET 26 2.84 +/- 0.29 30.776% * 52.4977% (0.44 6.44 32.75) = 33.420% kept HB2 LYS+ 33 - HN MET 26 11.71 +/- 0.60 0.006% * 0.2188% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 26 11.28 +/- 0.22 0.007% * 0.0341% (0.09 0.02 0.02) = 0.000% HB3 GLU- 36 - HN MET 26 15.17 +/- 0.17 0.001% * 0.1632% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 26 16.11 +/- 0.12 0.001% * 0.1131% (0.30 0.02 0.02) = 0.000% HB2 MET 46 - HN MET 26 16.22 +/- 0.90 0.001% * 0.0860% (0.23 0.02 0.02) = 0.000% HB ILE 9 - HN MET 26 16.30 +/- 0.16 0.001% * 0.0561% (0.15 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 26 22.26 +/- 0.50 0.000% * 0.2434% (0.65 0.02 0.02) = 0.000% QG MET 102 - HN MET 26 23.56 +/- 4.17 0.000% * 0.0778% (0.21 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 365 (2.20, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.542, support = 6.72, residual support = 149.7: O HB2 MET 26 - HN MET 26 2.50 +/- 0.24 77.700% * 57.0347% (0.54 6.97 164.97) = 86.694% kept HG LEU 68 - HN MET 26 4.14 +/- 1.22 16.281% * 41.7330% (0.54 5.10 49.95) = 13.292% kept HB2 LEU 68 - HN MET 26 4.81 +/- 1.15 3.085% * 0.1404% (0.47 0.02 49.95) = 0.008% HG2 PRO 23 - HN MET 26 4.46 +/- 0.30 2.898% * 0.1076% (0.36 0.02 32.75) = 0.006% HG2 GLU- 3 - HN MET 26 9.31 +/- 0.17 0.030% * 0.1773% (0.59 0.02 0.02) = 0.000% QG GLU- 101 - HN MET 26 20.83 +/- 3.92 0.001% * 0.1157% (0.38 0.02 0.02) = 0.000% QG GLU- 98 - HN MET 26 16.90 +/- 2.70 0.001% * 0.0995% (0.33 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 26 18.12 +/- 0.20 0.001% * 0.1887% (0.63 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 26 17.44 +/- 0.31 0.001% * 0.1404% (0.47 0.02 0.02) = 0.000% HG2 GLN 49 - HN MET 26 17.72 +/- 0.42 0.001% * 0.0631% (0.21 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 26 16.20 +/- 0.27 0.001% * 0.0358% (0.12 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 26 20.97 +/- 0.63 0.000% * 0.1637% (0.54 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.24, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.09, residual support = 165.0: O HA MET 26 - HN MET 26 2.77 +/- 0.08 99.868% * 98.8063% (0.67 7.09 164.97) = 100.000% kept HA GLU- 3 - HN MET 26 8.96 +/- 0.18 0.088% * 0.1705% (0.41 0.02 0.02) = 0.000% HA LEU 71 - HN MET 26 10.52 +/- 0.45 0.036% * 0.2041% (0.49 0.02 0.02) = 0.000% HA GLU- 101 - HN MET 26 22.65 +/- 3.94 0.001% * 0.2521% (0.61 0.02 0.02) = 0.000% HA LEU 35 - HN MET 26 14.33 +/- 0.27 0.005% * 0.0556% (0.13 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 26 18.87 +/- 0.41 0.001% * 0.2786% (0.67 0.02 0.02) = 0.000% HB THR 85 - HN MET 26 23.74 +/- 0.84 0.000% * 0.0959% (0.23 0.02 0.02) = 0.000% HA ALA 116 - HN MET 26 54.96 +/-12.80 0.000% * 0.1368% (0.33 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.58, 7.42, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 5.01, residual support = 38.7: O HA2 GLY 25 - HN MET 26 3.21 +/- 0.17 74.110% * 60.8708% (0.57 5.06 41.04) = 81.715% kept HA ALA 24 - HN MET 26 3.92 +/- 0.28 25.890% * 38.9889% (0.38 4.78 28.27) = 18.285% kept HD3 PRO 17 - HN MET 26 23.84 +/- 0.42 0.000% * 0.1403% (0.33 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.08, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.56, residual support = 41.0: O HA1 GLY 25 - HN MET 26 3.45 +/- 0.11 99.996% * 98.9473% (0.67 5.56 41.04) = 100.000% kept HB2 SER 45 - HN MET 26 21.29 +/- 0.54 0.002% * 0.3316% (0.63 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 26 22.26 +/- 0.55 0.001% * 0.1109% (0.21 0.02 0.02) = 0.000% HA THR 106 - HN MET 26 32.36 +/- 6.17 0.001% * 0.1890% (0.36 0.02 0.02) = 0.000% HB THR 106 - HN MET 26 33.00 +/- 6.33 0.000% * 0.2324% (0.44 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 26 63.85 +/-16.68 0.000% * 0.1890% (0.36 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 369 (2.95, 7.42, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.625, support = 6.7, residual support = 165.0: HG2 MET 26 - HN MET 26 4.38 +/- 0.20 87.146% * 98.2408% (0.63 6.70 164.97) = 99.992% kept HB2 ASP- 30 - HN MET 26 6.24 +/- 0.14 10.671% * 0.0490% (0.10 0.02 0.02) = 0.006% HB2 ASP- 70 - HN MET 26 8.63 +/- 0.35 1.609% * 0.0490% (0.10 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN MET 26 12.94 +/- 1.42 0.170% * 0.2931% (0.63 0.02 0.02) = 0.001% HB2 ASP- 63 - HN MET 26 11.15 +/- 0.55 0.348% * 0.0490% (0.10 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 26 17.37 +/- 0.32 0.023% * 0.3175% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 26 18.09 +/- 0.75 0.019% * 0.2931% (0.63 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 26 24.23 +/- 0.30 0.003% * 0.2652% (0.57 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 26 35.15 +/- 6.95 0.001% * 0.3168% (0.68 0.02 0.02) = 0.000% HB3 PHE 91 - HN MET 26 21.63 +/- 1.02 0.006% * 0.0556% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 26 25.79 +/- 0.20 0.002% * 0.0707% (0.15 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 370 (0.86, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.641, support = 7.92, residual support = 49.9: QD1 LEU 68 - HN MET 26 3.35 +/- 0.38 97.432% * 98.1271% (0.64 7.92 49.95) = 99.996% kept QD1 LEU 7 - HN MET 26 6.77 +/- 0.25 1.630% * 0.2002% (0.52 0.02 0.02) = 0.003% QD1 LEU 50 - HN MET 26 10.50 +/- 0.45 0.116% * 0.2478% (0.64 0.02 0.02) = 0.000% HG LEU 71 - HN MET 26 8.27 +/- 0.43 0.475% * 0.0518% (0.13 0.02 0.02) = 0.000% QD1 ILE 9 - HN MET 26 10.62 +/- 0.14 0.109% * 0.1902% (0.49 0.02 0.02) = 0.000% QG2 ILE 79 - HN MET 26 10.00 +/- 0.23 0.156% * 0.0808% (0.21 0.02 0.02) = 0.000% QD2 LEU 37 - HN MET 26 13.63 +/- 1.32 0.028% * 0.2567% (0.66 0.02 0.02) = 0.000% QG2 ILE 9 - HN MET 26 13.25 +/- 0.19 0.029% * 0.1589% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 26 16.69 +/- 0.34 0.007% * 0.1985% (0.51 0.02 0.02) = 0.000% QG2 VAL 39 - HN MET 26 17.18 +/- 0.24 0.006% * 0.1483% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 26 18.17 +/- 0.61 0.004% * 0.1694% (0.44 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 26 16.55 +/- 0.42 0.008% * 0.0893% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 26 41.88 +/- 9.84 0.000% * 0.0808% (0.21 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 371 (2.38, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02: HB3 ASP- 55 - HN MET 26 24.68 +/- 0.29 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 5.12 A violated in 20 structures by 19.56 A, eliminated. Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.72, residual support = 41.0: T HN GLY 25 - HN MET 26 2.11 +/- 0.20 99.967% * 99.2005% (0.67 7.72 41.04) = 100.000% kept HN THR 2 - HN MET 26 11.41 +/- 1.62 0.032% * 0.0885% (0.23 0.02 0.02) = 0.000% HN GLU- 8 - HN MET 26 13.85 +/- 0.26 0.001% * 0.1983% (0.52 0.02 0.02) = 0.000% HN TYR 100 - HN MET 26 21.05 +/- 3.56 0.000% * 0.2250% (0.59 0.02 0.02) = 0.000% HN THR 106 - HN MET 26 31.92 +/- 5.93 0.000% * 0.0400% (0.10 0.02 0.02) = 0.000% HN SER 113 - HN MET 26 45.56 +/-10.39 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 26 60.65 +/-15.25 0.000% * 0.1163% (0.30 0.02 0.02) = 0.000% HN ALA 116 - HN MET 26 53.91 +/-12.49 0.000% * 0.0801% (0.21 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 373 (0.63, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 5.33, residual support = 28.3: QB ALA 24 - HN MET 26 4.68 +/- 0.09 78.851% * 99.2603% (0.63 5.34 28.27) = 99.914% kept QG1 VAL 4 - HN MET 26 6.13 +/- 0.17 15.819% * 0.3995% (0.67 0.02 0.02) = 0.081% QD1 LEU 31 - HN MET 26 7.91 +/- 0.67 3.812% * 0.0798% (0.13 0.02 3.70) = 0.004% QD1 LEU 35 - HN MET 26 9.70 +/- 0.51 1.037% * 0.0622% (0.10 0.02 0.02) = 0.001% QD1 ILE 48 - HN MET 26 11.14 +/- 0.42 0.442% * 0.1244% (0.21 0.02 0.02) = 0.001% QG2 THR 10 - HN MET 26 16.69 +/- 0.34 0.038% * 0.0738% (0.12 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.33, support = 6.96, residual support = 32.7: HD3 PRO 23 - HN MET 26 3.70 +/- 0.12 83.073% * 97.6472% (0.33 6.96 32.75) = 99.967% kept HB3 SER 67 - HN MET 26 5.32 +/- 0.33 10.519% * 0.1010% (0.12 0.02 7.33) = 0.013% HB3 SER 27 - HN MET 26 7.11 +/- 0.08 1.656% * 0.5322% (0.63 0.02 78.87) = 0.011% HA LEU 68 - HN MET 26 6.12 +/- 0.47 4.686% * 0.1438% (0.17 0.02 49.95) = 0.008% HA LYS+ 33 - HN MET 26 13.27 +/- 0.18 0.039% * 0.4406% (0.52 0.02 0.02) = 0.000% HA2 GLY 76 - HN MET 26 15.24 +/- 0.31 0.017% * 0.3034% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN MET 26 18.64 +/- 0.18 0.005% * 0.4816% (0.57 0.02 0.02) = 0.000% HB3 SER 45 - HN MET 26 21.88 +/- 0.51 0.002% * 0.1438% (0.17 0.02 0.02) = 0.000% QA GLY 86 - HN MET 26 23.82 +/- 0.55 0.001% * 0.1284% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 26 36.81 +/- 7.10 0.000% * 0.0780% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.48, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 6.13, residual support = 49.9: T HN LEU 68 - HN MET 26 3.74 +/- 0.45 90.564% * 98.9150% (0.41 6.13 49.95) = 99.989% kept HN LYS+ 69 - HN MET 26 5.46 +/- 0.42 9.425% * 0.1054% (0.13 0.02 0.02) = 0.011% HN GLU- 60 - HN MET 26 18.58 +/- 0.44 0.007% * 0.3444% (0.44 0.02 0.02) = 0.000% HN ASN 12 - HN MET 26 21.84 +/- 0.32 0.003% * 0.2189% (0.28 0.02 0.02) = 0.000% HN GLU- 89 - HN MET 26 26.41 +/- 0.44 0.001% * 0.3444% (0.44 0.02 0.02) = 0.000% HN ASP- 15 - HN MET 26 25.93 +/- 0.29 0.001% * 0.0720% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 376 (8.95, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 6.51, residual support = 78.9: T HN SER 27 - HN MET 26 4.63 +/- 0.02 100.000% *100.0000% (0.68 6.51 78.87) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 377 (1.85, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 0.0191, residual support = 0.033: HB2 LYS+ 69 - HN MET 26 7.35 +/- 0.57 82.707% * 8.2968% (0.36 0.02 0.02) = 79.369% kept QB LYS+ 32 - HN MET 26 11.61 +/- 0.18 5.567% * 15.7348% (0.68 0.02 0.11) = 10.132% kept HG2 LYS+ 32 - HN MET 26 11.13 +/- 0.19 7.170% * 7.0701% (0.30 0.02 0.11) = 5.863% kept HB2 LEU 50 - HN MET 26 14.09 +/- 0.48 1.740% * 8.9281% (0.38 0.02 0.02) = 1.797% HB2 LYS+ 58 - HN MET 26 16.07 +/- 0.59 0.798% * 13.1720% (0.57 0.02 0.02) = 1.216% QB GLU- 60 - HN MET 26 16.58 +/- 0.44 0.659% * 8.9281% (0.38 0.02 0.02) = 0.681% QB GLU- 98 - HN MET 26 17.20 +/- 2.10 0.760% * 3.9322% (0.17 0.02 0.02) = 0.346% HB VAL 82 - HN MET 26 20.74 +/- 0.42 0.174% * 15.7348% (0.68 0.02 0.02) = 0.316% HG3 PRO 17 - HN MET 26 22.61 +/- 0.55 0.104% * 15.7698% (0.68 0.02 0.02) = 0.190% HB VAL 39 - HN MET 26 18.72 +/- 0.28 0.321% * 2.4332% (0.10 0.02 0.02) = 0.090% Distance limit 5.35 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 378 (4.36, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.614, support = 5.55, residual support = 7.19: HB2 SER 67 - HN MET 26 4.60 +/- 0.35 75.611% * 91.2998% (0.63 5.65 7.33) = 98.126% kept HA VAL 4 - HN MET 26 5.99 +/- 0.25 17.168% * 7.6421% (0.64 0.46 0.02) = 1.865% HA LYS+ 69 - HN MET 26 7.97 +/- 0.42 2.790% * 0.0693% (0.13 0.02 0.02) = 0.003% HA LYS+ 66 - HN MET 26 8.76 +/- 0.26 1.566% * 0.0873% (0.17 0.02 0.02) = 0.002% HA ALA 65 - HN MET 26 10.41 +/- 0.19 0.563% * 0.2404% (0.47 0.02 0.02) = 0.002% HA ASP- 30 - HN MET 26 9.08 +/- 0.15 1.313% * 0.0873% (0.17 0.02 0.02) = 0.002% HA ASP- 70 - HN MET 26 10.29 +/- 0.40 0.598% * 0.0693% (0.13 0.02 0.02) = 0.001% HA ASN 29 - HN MET 26 11.19 +/- 0.11 0.372% * 0.1080% (0.21 0.02 0.02) = 0.001% HA LYS+ 58 - HN MET 26 18.51 +/- 0.55 0.018% * 0.2264% (0.44 0.02 0.02) = 0.000% HA ARG+ 110 - HN MET 26 40.21 +/- 8.62 0.000% * 0.1703% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 5.88, residual support = 28.3: T HN ALA 24 - HN MET 26 4.25 +/- 0.09 99.348% * 99.1855% (0.57 5.88 28.27) = 99.997% kept HN ALA 65 - HN MET 26 9.92 +/- 0.55 0.646% * 0.4032% (0.68 0.02 0.02) = 0.003% HD21 ASN 12 - HN MET 26 22.16 +/- 0.38 0.005% * 0.1661% (0.28 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 26 37.32 +/- 7.52 0.001% * 0.2451% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.455, support = 4.3, residual support = 48.7: HA SER 27 - HN MET 26 5.41 +/- 0.12 29.224% * 76.1659% (0.66 3.99 78.87) = 57.877% kept HA SER 67 - HN MET 26 4.67 +/- 0.34 70.538% * 22.9660% (0.17 4.73 7.33) = 42.122% kept HA ASP- 63 - HN MET 26 13.37 +/- 0.42 0.129% * 0.1746% (0.30 0.02 0.02) = 0.001% HA LEU 61 - HN MET 26 14.14 +/- 0.46 0.092% * 0.0971% (0.17 0.02 0.02) = 0.000% HA MET 18 - HN MET 26 19.14 +/- 0.14 0.015% * 0.3759% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN MET 26 26.68 +/- 0.45 0.002% * 0.2205% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 381 (8.31, 8.33, 122.43 ppm): 2 diagonal assignments: HN LEU 28 - HN LEU 28 (0.52) kept HN ASP- 112 - HN ASP- 112 (0.14) kept Peak 382 (4.80, 8.33, 122.43 ppm): 4 chemical-shift based assignments, quality = 0.708, support = 0.0199, residual support = 0.0199: HA GLN 49 - HN LEU 28 10.81 +/- 0.34 97.699% * 36.9429% (0.71 0.02 0.02) = 99.549% kept HA ASN 12 - HN LEU 28 20.45 +/- 0.44 2.146% * 6.4842% (0.12 0.02 0.02) = 0.384% HA GLN 49 - HN ASP- 112 49.98 +/- 9.98 0.028% * 48.1258% (0.93 0.02 0.02) = 0.038% HA ASN 12 - HN ASP- 112 48.62 +/-13.25 0.126% * 8.4471% (0.16 0.02 0.02) = 0.029% Distance limit 4.66 A violated in 20 structures by 6.15 A, eliminated. Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.287, support = 2.25, residual support = 29.3: O QB ASP- 112 - HN ASP- 112 3.11 +/- 0.24 91.127% * 19.2040% (0.32 1.00 0.75) = 75.025% kept QB ASN 29 - HN LEU 28 4.77 +/- 0.23 8.053% * 72.2527% (0.20 6.01 115.06) = 24.946% kept HE3 LYS+ 32 - HN LEU 28 7.76 +/- 0.53 0.429% * 0.8643% (0.71 0.02 9.20) = 0.016% HB3 ASP- 70 - HN LEU 28 7.93 +/- 0.33 0.369% * 0.8567% (0.71 0.02 0.02) = 0.014% QE LYS+ 99 - HN LEU 28 16.06 +/- 3.06 0.012% * 0.2155% (0.18 0.02 0.02) = 0.000% QB MET 102 - HN LEU 28 20.04 +/- 2.88 0.002% * 0.8624% (0.71 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 112 18.85 +/- 1.48 0.002% * 0.5924% (0.49 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LEU 28 16.47 +/- 0.23 0.004% * 0.1924% (0.16 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 112 27.44 +/- 1.74 0.000% * 1.1235% (0.93 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 28 25.51 +/- 3.66 0.000% * 0.4547% (0.38 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 112 43.87 +/- 8.04 0.000% * 1.1260% (0.93 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 112 34.18 +/- 3.55 0.000% * 0.2808% (0.23 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 112 37.41 +/- 5.94 0.000% * 0.3131% (0.26 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 28 40.81 +/- 7.72 0.000% * 0.2948% (0.24 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 112 50.00 +/- 9.15 0.000% * 1.1160% (0.92 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 112 48.98 +/-13.49 0.000% * 0.2507% (0.21 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.59, 8.59, 122.43 ppm): 1 diagonal assignment: HN MET 1 - HN MET 1 (0.03) kept Peak 386 (8.23, 8.24, 122.29 ppm): 1 diagonal assignment: HN ASP- 93 - HN ASP- 93 (0.36) kept Peak 387 (4.22, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.38, support = 2.31, residual support = 4.98: O HA LYS+ 92 - HN ASP- 93 2.24 +/- 0.07 99.325% * 93.0297% (0.38 2.31 4.98) = 99.997% kept HA GLU- 94 - HN ASP- 93 5.24 +/- 0.19 0.630% * 0.4157% (0.20 0.02 25.47) = 0.003% HB THR 85 - HN ASP- 93 10.20 +/- 1.94 0.041% * 1.0857% (0.51 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 93 15.07 +/- 3.10 0.003% * 0.8043% (0.38 0.02 0.02) = 0.000% HA GLU- 101 - HN ASP- 93 19.03 +/- 3.69 0.001% * 0.8043% (0.38 0.02 0.02) = 0.000% HA MET 26 - HN ASP- 93 19.54 +/- 0.74 0.000% * 0.4157% (0.20 0.02 0.02) = 0.000% HA GLU- 3 - HN ASP- 93 28.81 +/- 0.61 0.000% * 1.0690% (0.51 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 93 30.68 +/- 1.25 0.000% * 0.8043% (0.38 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 93 26.29 +/- 0.71 0.000% * 0.2192% (0.10 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 93 30.28 +/- 0.74 0.000% * 0.2466% (0.12 0.02 0.02) = 0.000% HA ALA 116 - HN ASP- 93 59.27 +/- 7.70 0.000% * 1.1052% (0.52 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.52, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.339, support = 3.08, residual support = 27.0: O HA ASP- 93 - HN ASP- 93 2.88 +/- 0.04 95.704% * 94.0631% (0.34 3.08 26.96) = 99.969% kept HA SER 45 - HN ASP- 93 6.68 +/- 1.88 2.842% * 0.6860% (0.38 0.02 0.02) = 0.022% HA PHE 91 - HN ASP- 93 6.06 +/- 0.26 1.145% * 0.6490% (0.36 0.02 1.09) = 0.008% HA MET 96 - HN ASP- 93 9.87 +/- 1.01 0.093% * 0.4971% (0.28 0.02 0.02) = 0.001% HA ASP- 90 - HN ASP- 93 8.17 +/- 0.56 0.203% * 0.1870% (0.10 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 93 14.97 +/- 1.78 0.006% * 0.9427% (0.52 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 93 16.72 +/- 1.11 0.003% * 0.7565% (0.42 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 93 17.85 +/- 3.12 0.004% * 0.2627% (0.15 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 93 24.32 +/- 0.69 0.000% * 0.9118% (0.51 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 93 24.18 +/- 0.97 0.000% * 0.7220% (0.40 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 93 23.17 +/- 1.08 0.000% * 0.3223% (0.18 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.77, 8.24, 122.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (5.20, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASP- 30 13.77 +/- 0.17 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 4.59 A violated in 20 structures by 9.18 A, eliminated. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 4.07, residual support = 45.9: O HB3 ASP- 30 - HN ASP- 30 3.41 +/- 0.13 99.243% * 96.8996% (0.31 4.07 45.94) = 99.992% kept QB MET 96 - HN ASP- 30 9.07 +/- 1.18 0.457% * 1.4585% (0.94 0.02 0.02) = 0.007% HB3 ASP- 63 - HN ASP- 30 9.63 +/- 0.39 0.203% * 0.3845% (0.25 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 30 11.05 +/- 0.66 0.093% * 0.3845% (0.25 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ASP- 30 20.03 +/- 0.89 0.003% * 0.8729% (0.56 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 393 (2.92, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.55, residual support = 45.9: O HB2 ASP- 30 - HN ASP- 30 2.21 +/- 0.19 97.122% * 97.2751% (0.94 4.55 45.94) = 99.998% kept HG2 MET 26 - HN ASP- 30 4.35 +/- 0.41 2.569% * 0.0611% (0.13 0.02 0.02) = 0.002% HE2 LYS+ 33 - HN ASP- 30 8.02 +/- 1.58 0.157% * 0.2199% (0.48 0.02 17.79) = 0.000% HE3 LYS+ 33 - HN ASP- 30 8.68 +/- 1.66 0.120% * 0.1695% (0.37 0.02 17.79) = 0.000% HB2 ASP- 63 - HN ASP- 30 8.96 +/- 0.66 0.026% * 0.4273% (0.94 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.92 +/- 0.32 0.004% * 0.4273% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.38 +/- 0.86 0.000% * 0.3280% (0.72 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 17.41 +/- 0.18 0.000% * 0.1256% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 19.40 +/- 0.68 0.000% * 0.2199% (0.48 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.59 +/- 0.17 0.000% * 0.4478% (0.99 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 26.50 +/- 0.16 0.000% * 0.1857% (0.41 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 31.63 +/- 5.56 0.000% * 0.1126% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 394 (9.35, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 6.85, residual support = 39.6: T HN ASN 29 - HN ASP- 30 2.79 +/- 0.05 100.000% *100.0000% (0.99 6.85 39.58) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.38, 8.07, 122.20 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 3.98, residual support = 45.9: O HA ASP- 30 - HN ASP- 30 2.84 +/- 0.01 99.406% * 97.1467% (0.76 3.98 45.94) = 99.999% kept HA ALA 65 - HN ASP- 30 6.86 +/- 0.26 0.511% * 0.1263% (0.20 0.02 0.02) = 0.001% HB2 SER 67 - HN ASP- 30 9.74 +/- 0.20 0.061% * 0.2625% (0.41 0.02 0.02) = 0.000% HA VAL 4 - HN ASP- 30 12.97 +/- 0.26 0.011% * 0.5333% (0.83 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 30 13.88 +/- 0.28 0.007% * 0.4385% (0.68 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 30 18.58 +/- 0.31 0.001% * 0.6384% (0.99 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 17.04 +/- 0.27 0.002% * 0.1118% (0.17 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 23.21 +/- 0.16 0.000% * 0.1263% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 37.40 +/- 6.69 0.000% * 0.6161% (0.96 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 396 (2.64, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 5.38, residual support = 39.6: QB ASN 29 - HN ASP- 30 2.99 +/- 0.36 99.319% * 90.6043% (0.15 5.38 39.58) = 99.985% kept HE3 LYS+ 32 - HN ASP- 30 7.36 +/- 0.28 0.599% * 2.0632% (0.94 0.02 16.44) = 0.014% HB3 ASP- 70 - HN ASP- 30 11.57 +/- 0.34 0.039% * 1.9561% (0.89 0.02 0.02) = 0.001% QB MET 102 - HN ASP- 30 17.67 +/- 3.17 0.007% * 2.0134% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 30 14.55 +/- 3.38 0.031% * 0.2952% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 30 22.67 +/- 3.87 0.001% * 1.5838% (0.72 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 30 17.58 +/- 0.55 0.003% * 0.3365% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 30 38.21 +/- 7.54 0.000% * 1.1475% (0.52 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 397 (3.91, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 2.31, residual support = 13.9: HB3 SER 27 - HN ASP- 30 2.66 +/- 0.16 99.406% * 97.2375% (0.99 2.31 13.90) = 99.997% kept HA LYS+ 33 - HN ASP- 30 6.87 +/- 0.15 0.350% * 0.4780% (0.56 0.02 17.79) = 0.002% HD3 PRO 23 - HN ASP- 30 7.89 +/- 0.17 0.157% * 0.5799% (0.68 0.02 0.02) = 0.001% HA LEU 68 - HN ASP- 30 8.85 +/- 0.25 0.078% * 0.1143% (0.13 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 30 15.01 +/- 0.15 0.003% * 0.5462% (0.64 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 19.25 +/- 0.24 0.001% * 0.6131% (0.72 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 30 14.61 +/- 0.48 0.004% * 0.1143% (0.13 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 18.08 +/- 0.59 0.001% * 0.3169% (0.37 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 398 (8.07, 8.07, 122.20 ppm): 1 diagonal assignment: HN ASP- 30 - HN ASP- 30 (0.94) kept Peak 399 (4.76, 8.07, 122.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (8.97, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.644, support = 3.3, residual support = 13.9: T HN SER 27 - HN ASP- 30 3.54 +/- 0.18 100.000% *100.0000% (0.64 3.30 13.90) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 401 (0.86, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.753, support = 0.0171, residual support = 0.0171: QD1 LEU 68 - HN ASP- 30 6.79 +/- 0.26 49.214% * 11.6839% (0.94 0.02 0.02) = 62.690% kept QD1 LEU 7 - HN ASP- 30 9.07 +/- 0.49 9.195% * 9.4393% (0.76 0.02 0.02) = 9.463% kept QD2 LEU 37 - HN ASP- 30 10.33 +/- 1.58 5.791% * 12.1068% (0.98 0.02 0.02) = 7.644% kept QG2 ILE 79 - HN ASP- 30 8.45 +/- 0.19 13.277% * 3.8122% (0.31 0.02 0.02) = 5.518% kept QD1 ILE 9 - HN ASP- 30 9.98 +/- 0.16 4.898% * 8.9689% (0.72 0.02 0.02) = 4.789% HG LEU 71 - HN ASP- 30 9.18 +/- 0.30 8.223% * 2.4443% (0.20 0.02 0.02) = 2.191% QD1 LEU 50 - HN ASP- 30 11.89 +/- 0.20 1.717% * 11.6839% (0.94 0.02 0.02) = 2.187% QG2 ILE 9 - HN ASP- 30 11.27 +/- 0.21 2.363% * 7.4915% (0.60 0.02 0.02) = 1.930% QG1 VAL 84 - HN ASP- 30 12.43 +/- 0.65 1.374% * 7.9902% (0.64 0.02 0.02) = 1.197% QG2 VAL 84 - HN ASP- 30 11.27 +/- 0.44 2.395% * 4.2132% (0.34 0.02 0.02) = 1.100% QG2 VAL 39 - HN ASP- 30 12.74 +/- 0.25 1.130% * 6.9928% (0.56 0.02 0.02) = 0.861% QG2 THR 10 - HN ASP- 30 15.04 +/- 0.34 0.420% * 9.3608% (0.75 0.02 0.02) = 0.428% QG1 VAL 114 - HN ASP- 30 40.38 +/- 7.61 0.004% * 3.8122% (0.31 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 5.46, residual support = 24.1: HB2 LEU 31 - HN ASP- 30 4.36 +/- 0.11 95.512% * 91.8003% (0.28 5.46 24.06) = 99.952% kept HB VAL 97 - HN ASP- 30 11.15 +/- 2.76 2.082% * 1.1169% (0.92 0.02 0.02) = 0.027% QG MET 96 - HN ASP- 30 10.17 +/- 1.36 0.899% * 1.1676% (0.96 0.02 0.02) = 0.012% QB LYS+ 99 - HN ASP- 30 12.69 +/- 2.53 0.340% * 0.7827% (0.64 0.02 0.02) = 0.003% HB ILE 79 - HN ASP- 30 11.67 +/- 0.21 0.263% * 0.7827% (0.64 0.02 0.02) = 0.002% HG3 MET 46 - HN ASP- 30 11.19 +/- 0.94 0.421% * 0.2119% (0.17 0.02 0.02) = 0.001% HG3 GLU- 60 - HN ASP- 30 12.53 +/- 0.69 0.186% * 0.3734% (0.31 0.02 0.02) = 0.001% QB MET 18 - HN ASP- 30 14.75 +/- 0.18 0.065% * 0.9688% (0.80 0.02 0.02) = 0.001% HG3 GLN 49 - HN ASP- 30 15.34 +/- 0.55 0.052% * 1.2072% (0.99 0.02 0.02) = 0.001% HB VAL 38 - HN ASP- 30 12.50 +/- 0.16 0.175% * 0.3364% (0.28 0.02 0.02) = 0.001% HB2 GLN 56 - HN ASP- 30 23.08 +/- 0.41 0.004% * 0.3734% (0.31 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 47.56 +/- 8.97 0.000% * 0.8786% (0.72 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 403 (1.33, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.683, support = 2.6, residual support = 3.07: HB3 LEU 28 - HN ASP- 30 5.21 +/- 0.18 94.878% * 93.2441% (0.68 2.60 3.07) = 99.953% kept HB3 LEU 35 - HN ASP- 30 9.51 +/- 0.67 2.929% * 1.0240% (0.98 0.02 0.22) = 0.034% HG2 LYS+ 20 - HN ASP- 30 12.65 +/- 0.17 0.477% * 0.9062% (0.86 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN ASP- 30 12.87 +/- 0.22 0.431% * 0.7176% (0.68 0.02 0.02) = 0.003% HG3 ARG+ 47 - HN ASP- 30 14.13 +/- 0.64 0.253% * 0.3563% (0.34 0.02 0.02) = 0.001% HB3 LEU 7 - HN ASP- 30 12.84 +/- 0.32 0.441% * 0.1830% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ASP- 30 17.08 +/- 0.42 0.079% * 0.9643% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 30 15.86 +/- 0.27 0.123% * 0.5668% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN ASP- 30 14.45 +/- 0.44 0.215% * 0.3224% (0.31 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 30 15.04 +/- 0.34 0.169% * 0.3349% (0.32 0.02 0.02) = 0.001% QG LYS+ 109 - HN ASP- 30 31.54 +/- 5.74 0.004% * 0.3563% (0.34 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASP- 30 57.69 +/-12.30 0.000% * 1.0240% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 404 (1.84, 8.07, 122.20 ppm): 10 chemical-shift based assignments, quality = 0.906, support = 3.55, residual support = 16.4: HG2 LYS+ 32 - HN ASP- 30 4.16 +/- 0.20 86.818% * 64.2673% (0.92 3.63 16.44) = 93.733% kept QB LYS+ 32 - HN ASP- 30 5.95 +/- 0.25 10.931% * 34.0895% (0.72 2.45 16.44) = 6.260% kept HB2 LEU 35 - HN ASP- 30 9.51 +/- 1.07 0.760% * 0.2019% (0.52 0.02 0.22) = 0.003% HG LEU 35 - HN ASP- 30 9.52 +/- 0.73 0.700% * 0.2019% (0.52 0.02 0.22) = 0.002% HB3 MET 46 - HN ASP- 30 9.65 +/- 0.34 0.595% * 0.1309% (0.34 0.02 0.02) = 0.001% HB2 LEU 50 - HN ASP- 30 14.29 +/- 0.25 0.054% * 0.3762% (0.98 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 30 16.25 +/- 0.49 0.026% * 0.2787% (0.72 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 30 13.22 +/- 0.42 0.088% * 0.0592% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 30 16.41 +/- 0.45 0.024% * 0.1309% (0.34 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 30 22.75 +/- 0.49 0.003% * 0.2636% (0.68 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 4.94, residual support = 39.6: HD21 ASN 29 - HN ASP- 30 4.56 +/- 0.32 100.000% *100.0000% (0.72 4.94 39.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (8.12, 8.16, 121.99 ppm): 16 chemical-shift based assignments, quality = 0.112, support = 0.0199, residual support = 2.39: HN THR 106 - HN TYR 107 4.21 +/- 0.57 99.680% * 3.7625% (0.11 0.02 2.40) = 99.479% kept HN TYR 100 - HN MET 96 12.10 +/- 0.75 0.217% * 6.7829% (0.20 0.02 0.02) = 0.390% HN GLY 25 - HN MET 96 18.04 +/- 0.83 0.019% * 10.5787% (0.32 0.02 0.02) = 0.054% HN LEU 71 - HN MET 96 14.88 +/- 0.52 0.061% * 1.9585% (0.06 0.02 0.02) = 0.032% HN GLU- 8 - HN MET 96 22.41 +/- 1.05 0.005% * 10.7924% (0.32 0.02 0.02) = 0.015% T HN TYR 100 - HN TYR 107 22.02 +/- 1.54 0.007% * 6.6902% (0.20 0.02 0.02) = 0.012% HN THR 2 - HN TYR 107 38.76 +/- 9.05 0.004% * 6.6902% (0.20 0.02 0.02) = 0.007% HN GLY 25 - HN TYR 107 34.86 +/- 7.07 0.001% * 10.4341% (0.31 0.02 0.02) = 0.004% HN THR 2 - HN MET 96 27.51 +/- 2.15 0.002% * 6.7829% (0.20 0.02 0.02) = 0.003% HN GLU- 8 - HN TYR 107 39.02 +/- 8.83 0.001% * 10.6449% (0.32 0.02 0.02) = 0.002% HN THR 106 - HN MET 96 29.32 +/- 2.43 0.001% * 3.8146% (0.11 0.02 0.02) = 0.001% HN LYS+ 119 - HN TYR 107 36.31 +/- 3.69 0.001% * 8.0096% (0.24 0.02 0.02) = 0.001% HN ALA 116 - HN TYR 107 27.82 +/- 2.07 0.002% * 1.4928% (0.04 0.02 0.02) = 0.001% HN LEU 71 - HN TYR 107 38.76 +/- 5.69 0.000% * 1.9317% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 96 62.73 +/- 8.99 0.000% * 8.1206% (0.24 0.02 0.02) = 0.000% HN ALA 116 - HN MET 96 55.72 +/- 7.04 0.000% * 1.5135% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 19 structures by 1.81 A, eliminated. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.199, support = 0.0198, residual support = 0.0198: HA ASP- 105 - HN TYR 107 6.20 +/- 0.60 98.299% * 16.5294% (0.20 0.02 0.02) = 99.199% kept HA TYR 100 - HN MET 96 13.42 +/- 1.08 1.261% * 5.4680% (0.07 0.02 0.02) = 0.421% HA ASP- 112 - HN TYR 107 16.80 +/- 1.17 0.294% * 16.5294% (0.20 0.02 0.02) = 0.297% HB THR 10 - HN MET 96 22.19 +/- 1.13 0.053% * 11.3591% (0.14 0.02 0.02) = 0.037% HA TYR 100 - HN TYR 107 21.40 +/- 1.19 0.068% * 5.3932% (0.07 0.02 0.02) = 0.022% HA ASP- 105 - HN MET 96 27.33 +/- 2.20 0.018% * 16.7585% (0.20 0.02 0.02) = 0.018% HB THR 10 - HN TYR 107 39.02 +/- 9.31 0.007% * 11.2038% (0.14 0.02 0.02) = 0.005% HA ASP- 112 - HN MET 96 45.80 +/- 5.36 0.001% * 16.7585% (0.20 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 18 structures by 1.41 A, eliminated. Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.198, support = 2.4, residual support = 2.4: O HA THR 106 - HN TYR 107 2.48 +/- 0.39 85.933% * 40.3895% (0.20 2.21 2.40) = 81.621% kept HB THR 106 - HN TYR 107 3.82 +/- 0.61 14.060% * 55.5863% (0.19 3.26 2.40) = 18.379% kept HB2 SER 45 - HN MET 96 13.26 +/- 1.38 0.004% * 0.5303% (0.29 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 96 16.47 +/- 0.78 0.001% * 0.6114% (0.33 0.02 0.02) = 0.000% HA1 GLY 40 - HN TYR 107 28.43 +/-11.03 0.002% * 0.1504% (0.08 0.02 0.02) = 0.000% HB2 SER 45 - HN TYR 107 29.56 +/- 8.05 0.000% * 0.5231% (0.29 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 96 21.14 +/- 1.35 0.000% * 0.1524% (0.08 0.02 0.02) = 0.000% HA1 GLY 25 - HN TYR 107 35.23 +/- 6.37 0.000% * 0.6030% (0.33 0.02 0.02) = 0.000% HA THR 106 - HN MET 96 29.94 +/- 2.57 0.000% * 0.3708% (0.20 0.02 0.02) = 0.000% HB THR 106 - HN MET 96 30.52 +/- 2.66 0.000% * 0.3461% (0.19 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 107 40.35 +/- 4.54 0.000% * 0.3658% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 96 66.16 +/-11.12 0.000% * 0.3708% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 409 (7.30, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.11, support = 0.0197, residual support = 0.0197: QE PHE 91 - HN MET 96 9.86 +/- 2.41 39.464% * 9.8506% (0.14 0.02 0.02) = 51.377% kept HN ASP- 63 - HN MET 96 8.66 +/- 0.63 59.631% * 5.9747% (0.08 0.02 0.02) = 47.086% kept HE1 HIS 80 - HN MET 96 21.05 +/- 1.08 0.320% * 20.7843% (0.29 0.02 0.02) = 0.878% HN THR 14 - HN TYR 107 36.87 +/-10.92 0.145% * 8.8698% (0.12 0.02 0.02) = 0.170% HN THR 14 - HN MET 96 24.60 +/- 1.20 0.128% * 8.9927% (0.13 0.02 0.02) = 0.152% HE1 HIS 80 - HN TYR 107 38.72 +/- 9.47 0.048% * 20.5002% (0.29 0.02 0.02) = 0.129% QE PHE 91 - HN TYR 107 31.75 +/- 6.61 0.062% * 9.7159% (0.14 0.02 0.02) = 0.079% QD PHE 16 - HN TYR 107 34.63 +/-10.12 0.098% * 4.6770% (0.07 0.02 0.02) = 0.060% QD PHE 16 - HN MET 96 26.03 +/- 1.12 0.089% * 4.7418% (0.07 0.02 0.02) = 0.056% HN ASP- 63 - HN TYR 107 36.33 +/- 4.85 0.017% * 5.8930% (0.08 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 20 structures by 2.40 A, eliminated. Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.959, support = 5.5, residual support = 23.3: O QB ALA 13 - HN ALA 13 2.09 +/- 0.11 99.762% * 91.2330% (0.96 5.50 23.35) = 99.982% kept QG2 THR 10 - HN ALA 13 5.81 +/- 0.06 0.228% * 7.2863% (0.15 2.90 2.07) = 0.018% HG13 ILE 9 - HN ALA 13 10.82 +/- 0.30 0.006% * 0.1377% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ALA 13 11.55 +/- 0.28 0.004% * 0.1034% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 13 17.41 +/- 0.29 0.000% * 0.3268% (0.94 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 13 18.51 +/- 0.84 0.000% * 0.3342% (0.97 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 13 20.64 +/- 0.40 0.000% * 0.2031% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 13 24.35 +/- 0.35 0.000% * 0.3168% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 13 22.96 +/- 0.30 0.000% * 0.0587% (0.17 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 411 (7.32, 8.42, 122.01 ppm): 4 chemical-shift based assignments, quality = 0.968, support = 5.63, residual support = 43.9: HN THR 14 - HN ALA 13 2.39 +/- 0.18 99.007% * 99.6215% (0.97 5.63 43.87) = 99.999% kept HE1 HIS 80 - HN ALA 13 5.32 +/- 0.23 0.911% * 0.0546% (0.15 0.02 2.46) = 0.001% HN THR 41 - HN ALA 13 8.28 +/- 0.25 0.064% * 0.2147% (0.59 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 10.15 +/- 0.25 0.018% * 0.1092% (0.30 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 412 (5.12, 8.42, 122.01 ppm): 3 chemical-shift based assignments, quality = 0.966, support = 4.67, residual support = 14.9: HA THR 11 - HN ALA 13 3.64 +/- 0.11 99.708% * 99.4360% (0.97 4.67 14.95) = 99.999% kept HA MET 46 - HN ALA 13 9.72 +/- 0.28 0.279% * 0.3564% (0.81 0.02 0.02) = 0.001% HA PHE 51 - HN ALA 13 16.12 +/- 0.26 0.013% * 0.2077% (0.47 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 6.07, residual support = 35.3: HB2 ASN 12 - HN ALA 13 4.26 +/- 0.11 99.338% * 99.1743% (0.95 6.07 35.33) = 99.998% kept HD2 ARG+ 47 - HN ALA 13 10.62 +/- 1.10 0.568% * 0.2783% (0.81 0.02 0.02) = 0.002% HB2 PHE 91 - HN ALA 13 14.54 +/- 1.26 0.075% * 0.2890% (0.84 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN ALA 13 18.13 +/- 0.46 0.017% * 0.1753% (0.51 0.02 0.02) = 0.000% HB2 TYR 107 - HN ALA 13 36.70 +/-10.54 0.003% * 0.0831% (0.24 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 2.46: HA HIS 80 - HN ALA 13 8.07 +/- 0.14 100.000% *100.0000% (0.33 0.02 2.46) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.69, support = 4.07, residual support = 31.6: QG2 THR 14 - HN ALA 13 3.60 +/- 0.80 66.824% * 28.8236% (0.74 3.39 43.87) = 59.161% kept QG2 THR 11 - HN ALA 13 4.04 +/- 0.13 29.741% * 41.4904% (0.66 5.44 14.95) = 37.902% kept QG2 THR 10 - HN ALA 13 5.81 +/- 0.06 3.326% * 28.7378% (0.86 2.90 2.07) = 2.936% HG3 ARG+ 78 - HN ALA 13 11.47 +/- 0.24 0.057% * 0.1438% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 13.33 +/- 0.21 0.022% * 0.1779% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 14.40 +/- 0.15 0.014% * 0.2051% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ALA 13 14.77 +/- 0.64 0.014% * 0.0996% (0.43 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 21.42 +/- 0.62 0.001% * 0.1438% (0.63 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 23.53 +/- 1.04 0.001% * 0.1779% (0.78 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 416 (2.81, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.934, support = 5.8, residual support = 35.3: HB3 ASN 12 - HN ALA 13 3.93 +/- 0.31 100.000% *100.0000% (0.93 5.80 35.33) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 420 (2.92, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.192, support = 4.55, residual support = 45.9: O HB2 ASP- 30 - HN ASP- 30 2.21 +/- 0.19 97.122% * 89.7709% (0.19 4.55 45.94) = 99.998% kept HG2 MET 26 - HN ASP- 30 4.35 +/- 0.41 2.569% * 0.0564% (0.03 0.02 0.02) = 0.002% HE2 LYS+ 33 - HN ASP- 30 8.02 +/- 1.58 0.157% * 0.2029% (0.10 0.02 17.79) = 0.000% HE3 LYS+ 33 - HN ASP- 30 8.68 +/- 1.66 0.120% * 0.1565% (0.08 0.02 17.79) = 0.000% HB2 ASP- 63 - HN ASP- 30 8.96 +/- 0.66 0.026% * 0.3944% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.92 +/- 0.32 0.004% * 0.3944% (0.19 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.38 +/- 0.86 0.000% * 0.3027% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HN VAL 114 20.06 +/- 1.05 0.000% * 0.2757% (0.13 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 17.41 +/- 0.18 0.000% * 0.1159% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 19.40 +/- 0.68 0.000% * 0.2029% (0.10 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.59 +/- 0.17 0.000% * 0.4132% (0.20 0.02 0.02) = 0.000% HB3 PHE 16 - HN VAL 114 52.06 +/-17.04 0.000% * 1.0958% (0.53 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 26.50 +/- 0.16 0.000% * 0.1714% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN VAL 114 42.47 +/- 9.10 0.000% * 0.5381% (0.26 0.02 0.02) = 0.000% HB2 ASP- 30 - HN VAL 114 46.47 +/- 9.37 0.000% * 1.0458% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN VAL 114 42.02 +/- 8.76 0.000% * 0.4149% (0.20 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 31.63 +/- 5.56 0.000% * 0.1040% (0.05 0.02 0.02) = 0.000% HB2 ASP- 70 - HN VAL 114 54.11 +/-10.88 0.000% * 1.0458% (0.51 0.02 0.02) = 0.000% HB2 ASP- 63 - HN VAL 114 52.98 +/- 9.10 0.000% * 1.0458% (0.51 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN VAL 114 56.29 +/-13.72 0.000% * 0.8028% (0.39 0.02 0.02) = 0.000% HG2 MET 26 - HN VAL 114 47.35 +/-10.76 0.000% * 0.1496% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN VAL 114 56.14 +/-13.28 0.000% * 0.3074% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN VAL 114 60.60 +/-12.44 0.000% * 0.5381% (0.26 0.02 0.02) = 0.000% HB2 ASP- 54 - HN VAL 114 64.13 +/-14.40 0.000% * 0.4545% (0.22 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 421 (3.92, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 2.31, residual support = 13.9: HB3 SER 27 - HN ASP- 30 2.66 +/- 0.16 99.814% * 82.0877% (0.12 2.31 13.90) = 99.998% kept HD3 PRO 23 - HN ASP- 30 7.89 +/- 0.17 0.158% * 1.1493% (0.20 0.02 0.02) = 0.002% HA GLU- 36 - HN ASP- 30 10.92 +/- 0.11 0.022% * 0.4400% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 18.08 +/- 0.59 0.001% * 1.1091% (0.19 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 19.25 +/- 0.24 0.001% * 1.1315% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 30 15.01 +/- 0.15 0.003% * 0.1587% (0.03 0.02 0.02) = 0.000% QA GLY 87 - HN ASP- 30 19.46 +/- 0.58 0.001% * 0.3999% (0.07 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 114 47.21 +/-11.91 0.000% * 3.0477% (0.53 0.02 0.02) = 0.000% QA GLY 86 - HN VAL 114 44.50 +/-10.25 0.000% * 2.9412% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 114 56.41 +/-14.87 0.000% * 3.0006% (0.52 0.02 0.02) = 0.000% QA GLY 87 - HN VAL 114 47.34 +/-10.05 0.000% * 1.0606% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HN VAL 114 45.68 +/-10.53 0.000% * 1.1669% (0.20 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 114 47.65 +/- 8.80 0.000% * 1.8859% (0.33 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 114 44.65 +/-13.17 0.000% * 0.4208% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.87, 8.07, 121.86 ppm): 22 chemical-shift based assignments, quality = 0.369, support = 0.75, residual support = 4.2: QG1 VAL 114 - HN VAL 114 2.65 +/- 0.58 98.850% * 76.7195% (0.37 0.75 4.21) = 99.989% kept QD1 LEU 68 - HN ASP- 30 6.79 +/- 0.26 0.701% * 0.6812% (0.12 0.02 0.02) = 0.006% QD1 LEU 7 - HN ASP- 30 9.07 +/- 0.49 0.130% * 1.1206% (0.20 0.02 0.02) = 0.002% QD2 LEU 37 - HN ASP- 30 10.33 +/- 1.58 0.119% * 0.7715% (0.14 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 30 9.98 +/- 0.16 0.070% * 0.3831% (0.07 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASP- 30 11.89 +/- 0.20 0.024% * 1.0624% (0.19 0.02 0.02) = 0.000% QG2 VAL 38 - HN ASP- 30 11.70 +/- 0.19 0.026% * 0.4215% (0.08 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 30 11.27 +/- 0.21 0.035% * 0.2801% (0.05 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 30 12.43 +/- 0.65 0.022% * 0.3123% (0.06 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 30 15.04 +/- 0.34 0.006% * 0.8810% (0.16 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 30 12.74 +/- 0.25 0.017% * 0.2500% (0.05 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 114 35.92 +/- 9.94 0.000% * 2.0459% (0.37 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 114 38.96 +/-10.94 0.000% * 1.1178% (0.20 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 114 42.14 +/-10.59 0.000% * 2.9717% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 114 44.58 +/-11.59 0.000% * 2.3362% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 114 40.75 +/-10.95 0.000% * 1.0159% (0.18 0.02 0.02) = 0.000% QG2 ILE 9 - HN VAL 114 40.18 +/-11.05 0.000% * 0.7427% (0.13 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 114 41.67 +/- 9.87 0.000% * 1.8065% (0.33 0.02 0.02) = 0.000% QG2 VAL 39 - HN VAL 114 39.84 +/-10.06 0.000% * 0.6631% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 114 46.69 +/-10.21 0.000% * 2.8174% (0.51 0.02 0.02) = 0.000% QG1 VAL 84 - HN VAL 114 42.12 +/- 7.61 0.000% * 0.8281% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 30 40.38 +/- 7.61 0.000% * 0.7715% (0.14 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 424 (4.24, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.705, support = 2.61, residual support = 8.58: O HA GLU- 101 - HN MET 102 2.32 +/- 0.06 99.957% * 96.1053% (0.71 2.61 8.58) = 100.000% kept HA LYS+ 99 - HN MET 102 8.89 +/- 0.73 0.035% * 0.2275% (0.22 0.02 0.02) = 0.000% HB THR 85 - HN MET 102 18.97 +/- 6.32 0.006% * 0.4769% (0.46 0.02 0.02) = 0.000% HA MET 26 - HN MET 102 21.40 +/- 4.30 0.001% * 0.5903% (0.57 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 102 19.69 +/- 2.50 0.000% * 0.5903% (0.57 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 102 22.33 +/- 4.40 0.001% * 0.2275% (0.22 0.02 0.02) = 0.000% HA GLU- 3 - HN MET 102 32.00 +/- 4.98 0.000% * 0.6612% (0.63 0.02 0.02) = 0.000% HA LEU 71 - HN MET 102 27.28 +/- 2.94 0.000% * 0.3031% (0.29 0.02 0.02) = 0.000% HB THR 2 - HN MET 102 31.12 +/- 5.16 0.000% * 0.2275% (0.22 0.02 0.02) = 0.000% HA ALA 116 - HN MET 102 44.15 +/- 3.01 0.000% * 0.5903% (0.57 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 425 (8.32, 8.31, 121.80 ppm): 1 diagonal assignment: HN MET 102 - HN MET 102 (0.37) kept Peak 426 (4.43, 8.31, 121.80 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 2.02, residual support = 3.11: O HA MET 102 - HN MET 102 2.80 +/- 0.09 94.366% * 34.8431% (0.20 2.09 3.37) = 91.105% kept HA SER 103 - HN MET 102 4.67 +/- 0.47 5.243% * 61.1760% (0.57 1.27 0.53) = 8.888% kept HB THR 42 - HN MET 102 15.36 +/- 5.56 0.389% * 0.6307% (0.37 0.02 0.02) = 0.007% HA TYR 107 - HN MET 102 17.93 +/- 0.81 0.001% * 1.0012% (0.59 0.02 0.02) = 0.000% HA TYR 77 - HN MET 102 33.76 +/- 3.77 0.000% * 0.9599% (0.57 0.02 0.02) = 0.000% HA SER 113 - HN MET 102 34.71 +/- 2.31 0.000% * 0.8234% (0.49 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 102 30.83 +/- 3.33 0.000% * 0.2989% (0.18 0.02 0.02) = 0.000% HA GLN 56 - HN MET 102 38.06 +/- 3.69 0.000% * 0.2669% (0.16 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 427 (5.39, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.537, support = 6.76, residual support = 81.5: O HA LYS+ 21 - HN TYR 22 2.25 +/- 0.03 98.936% * 99.8599% (0.54 6.76 81.47) = 99.998% kept HA TYR 5 - HN TYR 22 4.80 +/- 0.07 1.064% * 0.1401% (0.25 0.02 23.60) = 0.002% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.65, 8.54, 121.66 ppm): 5 chemical-shift based assignments, quality = 0.39, support = 10.0, residual support = 32.9: QG1 VAL 4 - HN TYR 22 2.63 +/- 0.28 99.253% * 99.3700% (0.39 10.00 32.87) = 99.999% kept QD1 LEU 31 - HN TYR 22 7.43 +/- 0.65 0.285% * 0.2101% (0.41 0.02 4.04) = 0.001% QB ALA 24 - HN TYR 22 6.70 +/- 0.08 0.424% * 0.1086% (0.21 0.02 0.02) = 0.000% QD1 ILE 48 - HN TYR 22 10.52 +/- 0.32 0.030% * 0.2510% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 13.09 +/- 0.20 0.008% * 0.0603% (0.12 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 429 (1.30, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.422, support = 6.65, residual support = 81.5: QG LYS+ 21 - HN TYR 22 2.60 +/- 0.23 91.450% * 44.3639% (0.41 6.65 81.47) = 90.112% kept HB3 LYS+ 21 - HN TYR 22 4.12 +/- 0.33 8.124% * 54.7916% (0.51 6.65 81.47) = 9.887% kept HB3 LEU 31 - HN TYR 22 7.73 +/- 0.47 0.145% * 0.1040% (0.32 0.02 4.04) = 0.000% HG13 ILE 79 - HN TYR 22 7.69 +/- 0.22 0.155% * 0.0458% (0.14 0.02 0.38) = 0.000% HG2 LYS+ 20 - HN TYR 22 8.15 +/- 0.14 0.109% * 0.0626% (0.19 0.02 48.04) = 0.000% HG12 ILE 48 - HN TYR 22 13.93 +/- 0.58 0.004% * 0.1800% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 13.09 +/- 0.20 0.006% * 0.0723% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 22 14.86 +/- 0.25 0.003% * 0.0695% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN TYR 22 14.44 +/- 0.42 0.004% * 0.0511% (0.16 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 22 22.39 +/- 1.72 0.000% * 0.1772% (0.55 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 22 22.78 +/- 3.16 0.000% * 0.0458% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 22 45.88 +/-12.20 0.000% * 0.0363% (0.11 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 7.64, residual support = 178.6: O HB3 TYR 22 - HN TYR 22 2.59 +/- 0.07 99.982% * 99.0830% (0.49 7.64 178.57) = 100.000% kept HG2 GLU- 19 - HN TYR 22 11.44 +/- 0.07 0.014% * 0.1693% (0.32 0.02 0.02) = 0.000% HB2 GLN 49 - HN TYR 22 15.24 +/- 0.26 0.002% * 0.2930% (0.56 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 22 16.51 +/- 0.36 0.002% * 0.1122% (0.21 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 22 21.99 +/- 0.43 0.000% * 0.2760% (0.52 0.02 0.02) = 0.000% QG GLU- 94 - HN TYR 22 21.47 +/- 0.79 0.000% * 0.0666% (0.13 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 431 (8.87, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 8.25, residual support = 23.6: T HN TYR 5 - HN TYR 22 2.86 +/- 0.20 99.982% * 99.6652% (0.37 8.25 23.60) = 100.000% kept HN MET 18 - HN TYR 22 12.26 +/- 0.27 0.018% * 0.3348% (0.51 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 432 (6.93, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.568, support = 8.23, residual support = 178.6: QD TYR 22 - HN TYR 22 3.22 +/- 0.14 99.831% * 99.6194% (0.57 8.23 178.57) = 100.000% kept QD TYR 77 - HN TYR 22 9.35 +/- 0.17 0.168% * 0.2337% (0.55 0.02 0.02) = 0.000% HD22 ASN 88 - HN TYR 22 22.54 +/- 0.97 0.001% * 0.1469% (0.34 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 433 (3.17, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.524, support = 7.78, residual support = 178.6: O HB2 TYR 22 - HN TYR 22 3.73 +/- 0.04 100.000% *100.0000% (0.52 7.78 178.57) = 100.000% kept Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.68, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 4.12, residual support = 44.5: HB VAL 4 - HN TYR 22 5.12 +/- 0.29 45.024% * 65.9954% (0.13 4.78 32.87) = 62.227% kept HG LEU 7 - HN TYR 22 4.94 +/- 0.81 54.958% * 32.8194% (0.10 3.02 63.71) = 37.773% kept QD LYS+ 99 - HN TYR 22 22.90 +/- 3.55 0.009% * 0.3828% (0.18 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 22 22.36 +/- 1.42 0.006% * 0.2172% (0.10 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 22 34.86 +/- 9.27 0.004% * 0.3092% (0.14 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 22 52.76 +/-14.62 0.000% * 0.2761% (0.13 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 435 (0.86, 8.54, 121.66 ppm): 13 chemical-shift based assignments, quality = 0.486, support = 6.56, residual support = 60.8: QD1 LEU 7 - HN TYR 22 3.15 +/- 0.61 82.901% * 77.3417% (0.51 6.88 63.71) = 95.370% kept QD1 LEU 68 - HN TYR 22 4.38 +/- 0.29 14.638% * 21.2440% (0.47 2.03 2.30) = 4.625% QD1 ILE 9 - HN TYR 22 6.47 +/- 0.13 1.510% * 0.1419% (0.32 0.02 7.45) = 0.003% QD1 LEU 50 - HN TYR 22 9.64 +/- 0.31 0.139% * 0.2501% (0.57 0.02 0.02) = 0.001% QG2 ILE 79 - HN TYR 22 7.73 +/- 0.21 0.521% * 0.0496% (0.11 0.02 0.38) = 0.000% QG2 ILE 9 - HN TYR 22 9.57 +/- 0.15 0.145% * 0.1124% (0.25 0.02 7.45) = 0.000% QD2 LEU 37 - HN TYR 22 11.61 +/- 1.04 0.051% * 0.2248% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 13.09 +/- 0.20 0.022% * 0.1927% (0.44 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 22 11.17 +/- 0.25 0.057% * 0.0496% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 22 15.24 +/- 0.25 0.009% * 0.1031% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 22 18.65 +/- 0.43 0.003% * 0.1220% (0.28 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 22 16.55 +/- 0.28 0.005% * 0.0558% (0.13 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 22 42.11 +/-11.58 0.001% * 0.1124% (0.25 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 436 (4.95, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.493, support = 8.31, residual support = 8.66: HA ASP- 6 - HN TYR 22 3.64 +/- 0.18 99.403% * 99.4717% (0.49 8.31 8.66) = 99.998% kept HA GLU- 19 - HN TYR 22 8.68 +/- 0.09 0.557% * 0.2547% (0.52 0.02 0.02) = 0.001% HA ILE 48 - HN TYR 22 13.52 +/- 0.24 0.040% * 0.2735% (0.56 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 9.2, residual support = 178.6: O HA TYR 22 - HN TYR 22 2.92 +/- 0.01 99.993% * 99.8895% (0.34 9.20 178.57) = 100.000% kept HA ALA 81 - HN TYR 22 14.28 +/- 0.26 0.007% * 0.1105% (0.18 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 438 (8.54, 8.54, 121.66 ppm): 1 diagonal assignment: HN TYR 22 - HN TYR 22 (0.52) kept Peak 439 (1.49, 8.54, 121.66 ppm): 7 chemical-shift based assignments, quality = 0.492, support = 6.41, residual support = 81.5: HB2 LYS+ 21 - HN TYR 22 4.07 +/- 0.29 95.723% * 98.6188% (0.49 6.41 81.47) = 99.993% kept HG12 ILE 79 - HN TYR 22 7.40 +/- 0.23 2.862% * 0.1210% (0.19 0.02 0.38) = 0.004% HG12 ILE 9 - HN TYR 22 8.69 +/- 0.17 1.097% * 0.2294% (0.37 0.02 7.45) = 0.003% QG LYS+ 33 - HN TYR 22 12.02 +/- 0.80 0.166% * 0.3274% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN TYR 22 14.86 +/- 0.25 0.043% * 0.3282% (0.53 0.02 0.02) = 0.000% QD LYS+ 32 - HN TYR 22 13.14 +/- 0.61 0.096% * 0.0790% (0.13 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN TYR 22 17.96 +/- 0.42 0.014% * 0.2963% (0.47 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 441 (4.21, 8.14, 121.54 ppm): 20 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 6.43: O HA LYS+ 99 - HN TYR 100 2.75 +/- 0.53 93.253% * 87.1519% (0.43 1.78 6.43) = 99.979% kept HA GLU- 101 - HN TYR 100 5.05 +/- 0.56 6.712% * 0.2452% (0.11 0.02 16.97) = 0.020% HB THR 85 - HN TYR 100 16.77 +/- 5.09 0.017% * 0.7874% (0.34 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 100 18.24 +/- 3.34 0.003% * 0.9811% (0.43 0.02 0.02) = 0.000% HA THR 85 - HN TYR 100 18.49 +/- 5.37 0.007% * 0.3690% (0.16 0.02 0.02) = 0.000% HB THR 2 - HN TYR 107 37.29 +/- 9.03 0.002% * 1.0113% (0.44 0.02 0.02) = 0.000% HA THR 2 - HN TYR 107 37.58 +/- 8.73 0.001% * 0.6962% (0.30 0.02 0.02) = 0.000% HB THR 85 - HN TYR 107 30.43 +/- 8.66 0.001% * 0.8116% (0.35 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 107 18.83 +/- 0.67 0.001% * 0.2527% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 107 24.24 +/- 1.57 0.000% * 1.0113% (0.44 0.02 0.02) = 0.000% HA THR 2 - HN TYR 100 28.76 +/- 4.46 0.000% * 0.6754% (0.29 0.02 0.02) = 0.000% HB THR 2 - HN TYR 100 29.34 +/- 4.00 0.000% * 0.9811% (0.43 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 107 39.65 +/- 8.35 0.000% * 0.5332% (0.23 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 100 29.54 +/- 3.95 0.000% * 0.5173% (0.22 0.02 0.02) = 0.000% HA THR 85 - HN TYR 107 32.51 +/- 8.70 0.000% * 0.3804% (0.17 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 107 28.96 +/- 1.95 0.000% * 0.6557% (0.28 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 107 36.25 +/- 5.75 0.000% * 1.0113% (0.44 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 100 32.56 +/- 2.66 0.000% * 0.6361% (0.28 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 107 43.22 +/- 8.86 0.000% * 0.6557% (0.28 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 100 48.72 +/- 4.22 0.000% * 0.6361% (0.28 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 442 (2.87, 8.14, 121.54 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 4.37, residual support = 51.8: O HB3 TYR 100 - HN TYR 100 2.52 +/- 0.48 99.990% * 98.2398% (0.38 4.37 51.76) = 100.000% kept HE3 LYS+ 33 - HN TYR 100 14.56 +/- 2.66 0.007% * 0.0877% (0.07 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 100 20.49 +/- 4.61 0.001% * 0.4738% (0.40 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 107 31.86 +/- 9.89 0.001% * 0.4883% (0.42 0.02 0.02) = 0.000% HB3 TYR 100 - HN TYR 107 21.19 +/- 1.82 0.000% * 0.4630% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 107 24.78 +/- 6.55 0.001% * 0.0904% (0.08 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 100 38.68 +/- 2.30 0.000% * 0.0773% (0.07 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 107 51.73 +/- 8.14 0.000% * 0.0797% (0.07 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 443 (8.48, 8.48, 121.48 ppm): 2 diagonal assignments: HN GLU- 89 - HN GLU- 89 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.02) kept Peak 444 (2.18, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.328, support = 4.01, residual support = 10.5: QG GLU- 89 - HN GLU- 89 2.65 +/- 0.27 99.965% * 94.3553% (0.33 4.01 10.49) = 100.000% kept QG GLU- 89 - HN ASP- 15 12.88 +/- 0.42 0.009% * 0.1685% (0.12 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 89 13.53 +/- 0.45 0.006% * 0.2003% (0.14 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 15 13.47 +/- 0.28 0.007% * 0.1742% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 89 15.71 +/- 0.40 0.003% * 0.3152% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 89 16.41 +/- 0.57 0.002% * 0.2003% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 89 24.59 +/- 4.95 0.001% * 0.4829% (0.34 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 89 21.65 +/- 2.81 0.001% * 0.4702% (0.33 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 15 17.41 +/- 0.26 0.001% * 0.1130% (0.08 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 89 23.06 +/- 1.08 0.000% * 0.4702% (0.33 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 15 17.34 +/- 0.46 0.002% * 0.0718% (0.05 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 89 24.19 +/- 0.60 0.000% * 0.4861% (0.34 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 89 24.27 +/- 0.91 0.000% * 0.4861% (0.34 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 89 25.16 +/- 0.67 0.000% * 0.4702% (0.33 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 15 18.67 +/- 0.24 0.001% * 0.0718% (0.05 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 15 23.43 +/- 0.88 0.000% * 0.1685% (0.12 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 15 24.21 +/- 0.50 0.000% * 0.1685% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 15 24.36 +/- 0.63 0.000% * 0.1742% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 15 29.51 +/- 4.44 0.000% * 0.1731% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 15 28.01 +/- 1.98 0.000% * 0.1685% (0.12 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 89 32.16 +/- 0.66 0.000% * 0.4498% (0.31 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 15 29.57 +/- 0.29 0.000% * 0.1612% (0.11 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.86, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0672, support = 2.41, residual support = 10.5: O QB GLU- 89 - HN GLU- 89 3.27 +/- 0.18 98.529% * 72.6220% (0.07 2.41 10.49) = 99.956% kept HB VAL 82 - HN GLU- 89 7.46 +/- 0.52 0.807% * 2.8832% (0.32 0.02 0.02) = 0.033% HG3 PRO 17 - HN ASP- 15 8.58 +/- 0.10 0.318% * 1.0542% (0.12 0.02 0.02) = 0.005% QB GLU- 60 - HN GLU- 89 10.15 +/- 0.53 0.122% * 2.2132% (0.25 0.02 0.02) = 0.004% HB VAL 82 - HN ASP- 15 11.06 +/- 1.00 0.080% * 1.0333% (0.12 0.02 0.02) = 0.001% QB LYS+ 32 - HN GLU- 89 13.28 +/- 0.35 0.024% * 2.8832% (0.32 0.02 0.02) = 0.001% HB VAL 39 - HN GLU- 89 12.70 +/- 0.40 0.031% * 0.7600% (0.08 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 15 12.19 +/- 0.76 0.043% * 0.2724% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 89 18.20 +/- 0.88 0.004% * 2.8832% (0.32 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 15 16.23 +/- 0.36 0.007% * 1.0333% (0.12 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 89 19.74 +/- 0.81 0.002% * 2.9414% (0.33 0.02 0.02) = 0.000% HB2 LEU 50 - HN GLU- 89 17.39 +/- 0.75 0.005% * 1.2530% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 89 17.30 +/- 0.42 0.005% * 0.9407% (0.10 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 15 14.79 +/- 0.44 0.012% * 0.2162% (0.02 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 89 21.23 +/- 2.68 0.002% * 1.1439% (0.13 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 15 18.68 +/- 0.42 0.003% * 0.7932% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 15 22.08 +/- 0.35 0.001% * 1.0333% (0.12 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 15 19.98 +/- 0.33 0.002% * 0.4491% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 15 20.39 +/- 0.50 0.002% * 0.3371% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 89 28.61 +/- 0.43 0.000% * 2.0936% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 15 29.62 +/- 0.44 0.000% * 0.7503% (0.08 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 15 28.09 +/- 2.15 0.000% * 0.4100% (0.05 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 3.2, residual support = 14.4: O HA ASN 88 - HN GLU- 89 2.25 +/- 0.00 99.975% * 97.4275% (0.33 3.20 14.36) = 100.000% kept HA MET 18 - HN ASP- 15 9.12 +/- 0.19 0.023% * 0.1280% (0.07 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 15 14.95 +/- 0.29 0.001% * 0.2182% (0.12 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 89 19.34 +/- 0.54 0.000% * 0.5659% (0.30 0.02 0.02) = 0.000% HA MET 18 - HN GLU- 89 20.67 +/- 0.52 0.000% * 0.3572% (0.19 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 89 22.85 +/- 0.34 0.000% * 0.5271% (0.28 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 89 20.83 +/- 0.99 0.000% * 0.2829% (0.15 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 15 18.53 +/- 0.48 0.000% * 0.1014% (0.05 0.02 0.02) = 0.000% HA SER 27 - HN ASP- 15 25.44 +/- 0.40 0.000% * 0.1889% (0.10 0.02 0.02) = 0.000% HA ASP- 63 - HN ASP- 15 27.01 +/- 0.49 0.000% * 0.2028% (0.11 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.98, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0935, support = 0.018, residual support = 0.018: HG2 PRO 17 - HN ASP- 15 8.91 +/- 0.08 48.102% * 4.8480% (0.12 0.02 0.02) = 66.128% kept HB ILE 9 - HN ASP- 15 9.88 +/- 0.26 26.114% * 1.6537% (0.04 0.02 0.02) = 12.246% kept HB2 MET 46 - HN GLU- 89 12.38 +/- 0.60 6.994% * 3.0116% (0.08 0.02 0.02) = 5.973% kept HG3 MET 46 - HN GLU- 89 12.06 +/- 0.72 8.355% * 2.3690% (0.06 0.02 0.02) = 5.612% kept HB2 GLU- 19 - HN ASP- 15 14.80 +/- 0.18 2.301% * 2.9404% (0.07 0.02 0.02) = 1.919% HB3 GLU- 36 - HN GLU- 89 17.15 +/- 0.36 0.957% * 6.5843% (0.17 0.02 0.02) = 1.787% HG2 PRO 17 - HN GLU- 89 20.91 +/- 0.74 0.300% * 13.5270% (0.34 0.02 0.02) = 1.152% HB ILE 9 - HN GLU- 89 17.73 +/- 0.49 0.795% * 4.6142% (0.12 0.02 0.02) = 1.040% HB2 LYS+ 33 - HN GLU- 89 20.51 +/- 0.60 0.328% * 9.8227% (0.25 0.02 0.02) = 0.914% HB3 GLU- 36 - HN ASP- 15 17.57 +/- 0.26 0.823% * 2.3598% (0.06 0.02 0.02) = 0.550% HG3 MET 46 - HN ASP- 15 15.48 +/- 0.59 1.805% * 0.8490% (0.02 0.02 0.02) = 0.435% HB2 MET 46 - HN ASP- 15 16.78 +/- 0.49 1.097% * 1.0793% (0.03 0.02 0.02) = 0.336% QG MET 102 - HN GLU- 89 27.42 +/- 5.80 0.185% * 6.0646% (0.15 0.02 0.02) = 0.318% HB3 MET 26 - HN GLU- 89 24.56 +/- 0.70 0.113% * 9.8227% (0.25 0.02 0.02) = 0.314% HB3 LYS+ 34 - HN ASP- 15 17.63 +/- 0.41 0.811% * 1.0793% (0.03 0.02 0.02) = 0.248% HB2 GLU- 19 - HN GLU- 89 24.80 +/- 0.53 0.106% * 8.2046% (0.21 0.02 0.02) = 0.246% HB2 LYS+ 33 - HN ASP- 15 21.57 +/- 0.33 0.240% * 3.5203% (0.09 0.02 0.02) = 0.240% HB3 LYS+ 34 - HN GLU- 89 21.42 +/- 0.29 0.251% * 3.0116% (0.08 0.02 0.02) = 0.214% HB3 MET 26 - HN ASP- 15 23.87 +/- 0.29 0.131% * 3.5203% (0.09 0.02 0.02) = 0.131% HG3 PRO 23 - HN GLU- 89 27.21 +/- 0.27 0.060% * 6.5843% (0.17 0.02 0.02) = 0.112% HG3 PRO 23 - HN ASP- 15 25.49 +/- 0.26 0.088% * 2.3598% (0.06 0.02 0.02) = 0.059% QG MET 102 - HN ASP- 15 31.69 +/- 5.73 0.045% * 2.1735% (0.05 0.02 0.02) = 0.028% Distance limit 4.82 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.55, residual support = 14.4: QB ASN 88 - HN GLU- 89 3.40 +/- 0.03 99.929% * 98.9817% (0.34 4.55 14.36) = 100.000% kept QB ASN 88 - HN ASP- 15 11.85 +/- 0.21 0.056% * 0.1559% (0.12 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLU- 89 17.51 +/- 0.52 0.005% * 0.1968% (0.15 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASP- 15 18.90 +/- 0.41 0.003% * 0.1570% (0.12 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 15 17.11 +/- 0.37 0.006% * 0.0705% (0.05 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 89 26.00 +/- 0.70 0.001% * 0.4380% (0.34 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.94, 8.48, 121.48 ppm): 14 chemical-shift based assignments, quality = 0.253, support = 2.01, residual support = 1.88: QA GLY 87 - HN GLU- 89 5.06 +/- 0.04 88.903% * 77.7585% (0.26 2.06 1.93) = 97.324% kept QA GLY 86 - HN GLU- 89 7.24 +/- 0.15 10.443% * 18.1767% (0.31 0.40 0.02) = 2.672% HA GLU- 36 - HN GLU- 89 14.57 +/- 0.34 0.159% * 0.7906% (0.27 0.02 0.02) = 0.002% QA GLY 86 - HN ASP- 15 14.22 +/- 0.45 0.185% * 0.3267% (0.11 0.02 0.02) = 0.001% HA GLU- 36 - HN ASP- 15 15.15 +/- 0.26 0.125% * 0.2834% (0.10 0.02 0.02) = 0.000% QA GLY 87 - HN ASP- 15 16.34 +/- 0.31 0.079% * 0.2704% (0.09 0.02 0.02) = 0.000% HA LEU 28 - HN GLU- 89 18.83 +/- 0.35 0.034% * 0.3048% (0.10 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 15 20.43 +/- 0.51 0.021% * 0.2146% (0.07 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 89 25.20 +/- 0.81 0.006% * 0.5989% (0.21 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 89 25.44 +/- 0.27 0.006% * 0.6387% (0.22 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 89 22.91 +/- 0.36 0.010% * 0.2198% (0.08 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASP- 15 23.23 +/- 0.25 0.010% * 0.2289% (0.08 0.02 0.02) = 0.000% HA LEU 28 - HN ASP- 15 21.49 +/- 0.37 0.015% * 0.1092% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HN ASP- 15 25.90 +/- 0.26 0.005% * 0.0788% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.229, support = 3.58, residual support = 10.3: O HA GLU- 89 - HN GLU- 89 2.21 +/- 0.03 93.941% * 71.7967% (0.23 3.65 10.49) = 98.018% kept HB THR 14 - HN ASP- 15 3.57 +/- 0.23 5.674% * 24.0129% (0.07 3.86 18.98) = 1.980% HA VAL 84 - HN GLU- 89 5.82 +/- 0.70 0.354% * 0.2352% (0.14 0.02 0.02) = 0.001% HA THR 85 - HN GLU- 89 9.12 +/- 0.66 0.021% * 0.5131% (0.30 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 89 11.30 +/- 0.70 0.006% * 0.0883% (0.05 0.02 0.02) = 0.000% HB THR 14 - HN GLU- 89 15.49 +/- 0.66 0.001% * 0.3470% (0.21 0.02 0.02) = 0.000% HA LEU 37 - HN GLU- 89 18.17 +/- 0.41 0.000% * 0.3930% (0.23 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 15.49 +/- 0.38 0.001% * 0.1408% (0.08 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 17.29 +/- 0.65 0.000% * 0.1408% (0.08 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 16.78 +/- 0.27 0.000% * 0.0843% (0.05 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 19.71 +/- 0.27 0.000% * 0.1839% (0.11 0.02 0.02) = 0.000% HA GLU- 98 - HN GLU- 89 23.89 +/- 3.17 0.000% * 0.2785% (0.17 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 19.25 +/- 0.44 0.000% * 0.1326% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 89 24.79 +/- 0.77 0.000% * 0.3701% (0.22 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 89 24.90 +/- 4.12 0.000% * 0.0883% (0.05 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 89 34.78 +/- 0.42 0.000% * 0.3470% (0.21 0.02 0.02) = 0.000% HA LYS+ 92 - HN ASP- 15 24.27 +/- 0.92 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 31.16 +/- 0.35 0.000% * 0.1244% (0.07 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 31.41 +/- 2.15 0.000% * 0.0998% (0.06 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 89 34.38 +/- 0.72 0.000% * 0.0883% (0.05 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 15 29.71 +/- 1.18 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 15 31.96 +/- 3.51 0.000% * 0.0316% (0.02 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 61.71 +/-17.91 0.000% * 0.1161% (0.07 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLU- 89 65.68 +/-12.48 0.000% * 0.3239% (0.19 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 451 (3.33, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.71, residual support = 79.2: O QB TYR 77 - HN TYR 77 1.93 +/- 0.03 99.793% * 99.2307% (0.92 5.71 79.22) = 99.999% kept HA ARG+ 74 - HN TYR 77 5.73 +/- 0.20 0.153% * 0.3015% (0.80 0.02 39.45) = 0.000% HD2 ARG+ 74 - HN TYR 77 7.11 +/- 0.74 0.052% * 0.3266% (0.87 0.02 39.45) = 0.000% HB2 HIS 80 - HN TYR 77 11.50 +/- 0.09 0.002% * 0.1413% (0.37 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 452 (9.25, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.26, residual support = 36.1: T HN GLY 76 - HN TYR 77 2.59 +/- 0.02 98.415% * 99.4101% (1.00 6.26 36.07) = 99.995% kept T HN ASP- 6 - HN TYR 77 5.21 +/- 0.24 1.552% * 0.3146% (0.99 0.02 1.85) = 0.005% HN HIS 80 - HN TYR 77 9.83 +/- 0.12 0.033% * 0.2753% (0.87 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 453 (7.60, 7.61, 121.44 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.99) kept Peak 454 (4.45, 7.61, 121.44 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 5.29, residual support = 79.2: O HA TYR 77 - HN TYR 77 2.84 +/- 0.02 99.999% * 99.3436% (0.89 5.29 79.22) = 100.000% kept HA ASP- 44 - HN TYR 77 22.04 +/- 0.36 0.000% * 0.1045% (0.25 0.02 0.02) = 0.000% HA MET 102 - HN TYR 77 34.50 +/- 3.65 0.000% * 0.3757% (0.89 0.02 0.02) = 0.000% HA SER 103 - HN TYR 77 35.10 +/- 4.68 0.000% * 0.0829% (0.20 0.02 0.02) = 0.000% HA TYR 107 - HN TYR 77 43.08 +/- 8.26 0.000% * 0.0933% (0.22 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 455 (6.93, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.87, residual support = 79.2: QD TYR 77 - HN TYR 77 2.95 +/- 0.07 99.758% * 99.5015% (1.00 5.87 79.22) = 99.999% kept QD TYR 22 - HN TYR 77 8.08 +/- 0.24 0.241% * 0.3331% (0.98 0.02 0.02) = 0.001% HD22 ASN 88 - HN TYR 77 22.32 +/- 1.07 0.001% * 0.1654% (0.49 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 456 (3.92, 7.61, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.22, residual support = 36.1: O HA2 GLY 76 - HN TYR 77 3.20 +/- 0.07 99.956% * 98.3832% (1.00 4.22 36.07) = 100.000% kept HD3 PRO 23 - HN TYR 77 12.31 +/- 0.14 0.031% * 0.4631% (0.99 0.02 0.02) = 0.000% HB3 SER 27 - HN TYR 77 16.89 +/- 0.24 0.005% * 0.3741% (0.80 0.02 0.02) = 0.000% HA VAL 38 - HN TYR 77 18.88 +/- 0.33 0.002% * 0.1165% (0.25 0.02 0.02) = 0.000% QA GLY 86 - HN TYR 77 23.29 +/- 0.46 0.001% * 0.3741% (0.80 0.02 0.02) = 0.000% HA GLU- 36 - HN TYR 77 19.03 +/- 0.17 0.002% * 0.1040% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 77 19.01 +/- 0.19 0.002% * 0.0925% (0.20 0.02 0.02) = 0.000% QA GLY 87 - HN TYR 77 24.02 +/- 0.84 0.001% * 0.0925% (0.20 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 457 (0.80, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 7.41, residual support = 30.8: QD2 LEU 7 - HN TYR 77 2.59 +/- 0.26 99.875% * 99.3196% (0.87 7.41 30.84) = 100.000% kept QD2 LEU 61 - HN TYR 77 9.27 +/- 0.53 0.062% * 0.2124% (0.69 0.02 0.02) = 0.000% QD2 LEU 28 - HN TYR 77 9.85 +/- 0.49 0.040% * 0.2854% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 77 10.69 +/- 0.19 0.023% * 0.1826% (0.59 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 3.25, residual support = 8.54: HA ASP- 75 - HN TYR 77 3.24 +/- 0.03 99.714% * 95.7511% (0.72 3.25 8.54) = 99.998% kept HA LYS+ 69 - HN TYR 77 9.70 +/- 0.19 0.140% * 0.8089% (1.00 0.02 0.02) = 0.001% HA ASP- 55 - HN TYR 77 10.03 +/- 0.15 0.115% * 0.3946% (0.49 0.02 0.02) = 0.000% HB2 SER 67 - HN TYR 77 13.77 +/- 0.50 0.017% * 0.3333% (0.41 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 77 17.55 +/- 0.20 0.004% * 0.8089% (1.00 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 77 17.79 +/- 0.27 0.004% * 0.7947% (0.98 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 77 19.40 +/- 0.22 0.002% * 0.5569% (0.69 0.02 0.02) = 0.000% HA SER 95 - HN TYR 77 21.40 +/- 0.55 0.001% * 0.4265% (0.52 0.02 0.02) = 0.000% HA VAL 82 - HN TYR 77 17.89 +/- 0.11 0.004% * 0.1251% (0.15 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 459 (8.80, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 4.74, residual support = 37.4: T HN ARG+ 78 - HN TYR 77 4.65 +/- 0.01 99.899% * 99.9219% (0.94 4.74 37.39) = 100.000% kept HN THR 62 - HN TYR 77 14.71 +/- 0.34 0.101% * 0.0781% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 4.22, residual support = 36.1: O HA1 GLY 76 - HN TYR 77 3.47 +/- 0.07 99.921% * 95.9043% (0.69 4.22 36.07) = 100.000% kept HA GLU- 3 - HN TYR 77 12.24 +/- 0.15 0.053% * 0.3220% (0.49 0.02 0.02) = 0.000% HB THR 2 - HN TYR 77 15.56 +/- 0.59 0.013% * 0.6557% (0.99 0.02 0.02) = 0.000% HA THR 2 - HN TYR 77 16.02 +/- 0.14 0.010% * 0.4804% (0.72 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 77 23.79 +/- 1.24 0.001% * 0.6557% (0.99 0.02 0.02) = 0.000% HB THR 85 - HN TYR 77 25.64 +/- 0.62 0.001% * 0.5056% (0.76 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 77 29.09 +/- 2.16 0.000% * 0.6557% (0.99 0.02 0.02) = 0.000% HA THR 85 - HN TYR 77 26.32 +/- 0.19 0.001% * 0.2720% (0.41 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 77 31.88 +/- 3.29 0.000% * 0.1473% (0.22 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 77 60.56 +/-15.66 0.000% * 0.4013% (0.61 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 461 (5.15, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 3.83, residual support = 30.8: HA LEU 7 - HN TYR 77 4.20 +/- 0.08 98.034% * 99.6145% (0.98 3.83 30.84) = 99.992% kept HA PHE 51 - HN TYR 77 8.07 +/- 0.13 1.966% * 0.3855% (0.72 0.02 19.68) = 0.008% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 462 (1.29, 7.61, 121.44 ppm): 12 chemical-shift based assignments, quality = 0.4, support = 2.56, residual support = 33.2: HG LEU 50 - HN TYR 77 5.36 +/- 0.12 61.666% * 62.9379% (0.31 3.00 40.09) = 82.256% kept HG13 ILE 79 - HN TYR 77 6.08 +/- 0.11 28.970% * 28.6350% (0.83 0.50 1.32) = 17.582% kept QG LYS+ 21 - HN TYR 77 8.66 +/- 0.29 3.526% * 1.3119% (0.96 0.02 0.02) = 0.098% HB3 LYS+ 58 - HN TYR 77 9.15 +/- 0.20 2.492% * 0.4102% (0.30 0.02 18.81) = 0.022% HB3 LEU 31 - HN TYR 77 11.79 +/- 0.30 0.548% * 1.3594% (1.00 0.02 0.02) = 0.016% QG2 THR 10 - HN TYR 77 10.69 +/- 0.19 0.977% * 0.5925% (0.43 0.02 0.02) = 0.012% HB3 LYS+ 21 - HN TYR 77 11.09 +/- 0.56 0.843% * 0.4196% (0.31 0.02 0.02) = 0.007% HG LEU 31 - HN TYR 77 11.29 +/- 0.91 0.811% * 0.2381% (0.17 0.02 0.02) = 0.004% HG12 ILE 48 - HN TYR 77 14.82 +/- 0.42 0.140% * 0.9338% (0.69 0.02 0.02) = 0.003% QG LYS+ 92 - HN TYR 77 21.52 +/- 2.40 0.021% * 0.9872% (0.72 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 77 26.76 +/- 2.73 0.005% * 1.1355% (0.83 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 77 50.59 +/-12.78 0.000% * 1.0389% (0.76 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.63, residual support = 79.2: QE TYR 77 - HN TYR 77 5.03 +/- 0.06 100.000% *100.0000% (0.25 4.63 79.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 2.27, residual support = 4.21: O QB ASP- 105 - HN ASP- 105 3.12 +/- 0.20 99.714% * 96.8702% (0.35 2.27 4.21) = 99.998% kept QB MET 102 - HN ASP- 105 8.49 +/- 0.58 0.283% * 0.7259% (0.29 0.02 0.02) = 0.002% QB ASP- 112 - HN ASP- 105 20.10 +/- 1.37 0.002% * 0.6897% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 105 26.44 +/- 5.20 0.001% * 0.7605% (0.31 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 105 34.01 +/- 4.06 0.000% * 0.6897% (0.28 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 105 39.02 +/- 6.46 0.000% * 0.2641% (0.11 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.59, 8.35, 121.42 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 1.93, residual support = 4.21: O HA ASP- 105 - HN ASP- 105 2.73 +/- 0.05 99.995% * 98.2522% (0.36 1.93 4.21) = 100.000% kept HA THR 42 - HN ASP- 105 21.86 +/- 7.46 0.004% * 0.1658% (0.06 0.02 0.02) = 0.000% HA ASP- 112 - HN ASP- 105 22.61 +/- 1.63 0.000% * 1.0166% (0.36 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 105 37.44 +/- 3.41 0.000% * 0.5654% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 468 (8.35, 8.35, 121.42 ppm): 1 diagonal assignment: HN ASP- 105 - HN ASP- 105 (0.38) kept Peak 469 (4.77, 8.35, 121.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (3.85, 8.35, 121.42 ppm): 11 chemical-shift based assignments, quality = 0.318, support = 0.0198, residual support = 0.0198: QB SER 103 - HN ASP- 105 5.69 +/- 0.37 97.635% * 14.7136% (0.32 0.02 0.02) = 98.853% kept HA1 GLY 108 - HN ASP- 105 11.09 +/- 0.59 1.904% * 6.6113% (0.14 0.02 0.02) = 0.866% HB THR 41 - HN ASP- 105 25.86 +/- 8.79 0.213% * 11.3955% (0.25 0.02 0.02) = 0.167% HA VAL 39 - HN ASP- 105 28.02 +/- 8.60 0.054% * 9.9730% (0.22 0.02 0.02) = 0.037% HB3 SER 45 - HN ASP- 105 25.21 +/- 7.38 0.114% * 3.9218% (0.09 0.02 0.02) = 0.031% QB SER 95 - HN ASP- 105 24.46 +/- 2.50 0.021% * 11.3955% (0.25 0.02 0.02) = 0.017% HA1 GLY 64 - HN ASP- 105 27.23 +/- 3.59 0.014% * 11.3955% (0.25 0.02 0.02) = 0.011% QB SER 113 - HN ASP- 105 22.84 +/- 1.71 0.027% * 5.4370% (0.12 0.02 0.02) = 0.010% HB3 SER 67 - HN ASP- 105 31.42 +/- 4.90 0.008% * 5.4370% (0.12 0.02 0.02) = 0.003% HD2 PRO 17 - HN ASP- 105 39.20 +/- 8.42 0.002% * 15.7980% (0.35 0.02 0.02) = 0.003% HA LEU 68 - HN ASP- 105 32.57 +/- 4.72 0.005% * 3.9218% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 14 structures by 0.27 A, eliminated. Peak unassigned. Peak 471 (8.95, 8.96, 121.13 ppm): 1 diagonal assignment: HN SER 27 - HN SER 27 (0.63) kept Peak 472 (4.25, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 6.05, residual support = 78.9: O HA MET 26 - HN SER 27 2.39 +/- 0.12 99.971% * 98.6386% (0.68 6.05 78.87) = 100.000% kept HA LEU 71 - HN SER 27 10.70 +/- 0.28 0.013% * 0.2851% (0.60 0.02 0.02) = 0.000% HA GLU- 94 - HN SER 27 15.16 +/- 0.59 0.002% * 0.3258% (0.68 0.02 0.02) = 0.000% HA LEU 35 - HN SER 27 12.61 +/- 0.37 0.005% * 0.1015% (0.21 0.02 0.02) = 0.000% HA GLU- 3 - HN SER 27 13.56 +/- 0.17 0.003% * 0.1474% (0.31 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 27 18.66 +/- 3.47 0.001% * 0.2512% (0.52 0.02 0.02) = 0.000% HB THR 62 - HN SER 27 13.22 +/- 0.75 0.004% * 0.0651% (0.14 0.02 0.02) = 0.000% HB THR 85 - HN SER 27 19.98 +/- 0.85 0.000% * 0.0732% (0.15 0.02 0.02) = 0.000% HA ALA 116 - HN SER 27 53.98 +/-10.87 0.000% * 0.1121% (0.23 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 473 (2.93, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.348, support = 5.04, residual support = 46.8: HG2 MET 26 - HN SER 27 2.86 +/- 0.71 31.218% * 67.7933% (0.31 7.42 78.87) = 50.714% kept HB2 ASP- 30 - HN SER 27 2.29 +/- 0.29 68.728% * 29.9258% (0.39 2.59 13.90) = 49.286% kept HE2 LYS+ 33 - HN SER 27 9.91 +/- 1.64 0.021% * 0.3655% (0.62 0.02 0.02) = 0.000% HB2 ASP- 63 - HN SER 27 9.19 +/- 0.53 0.018% * 0.2307% (0.39 0.02 0.02) = 0.000% HB2 ASP- 70 - HN SER 27 9.74 +/- 0.29 0.013% * 0.2307% (0.39 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN SER 27 15.21 +/- 0.96 0.001% * 0.1258% (0.21 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 27 17.92 +/- 0.41 0.000% * 0.2800% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 27 19.12 +/- 0.76 0.000% * 0.3655% (0.62 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 27 25.83 +/- 0.41 0.000% * 0.2800% (0.47 0.02 0.02) = 0.000% HB2 ASP- 55 - HN SER 27 25.57 +/- 0.41 0.000% * 0.1390% (0.23 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 27 32.78 +/- 5.84 0.000% * 0.2637% (0.44 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 474 (3.91, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.36, residual support = 47.5: O HB3 SER 27 - HN SER 27 2.74 +/- 0.10 98.645% * 99.0267% (0.68 6.36 47.48) = 99.997% kept HD3 PRO 23 - HN SER 27 5.71 +/- 0.24 1.301% * 0.2516% (0.55 0.02 0.02) = 0.003% HA LYS+ 33 - HN SER 27 9.78 +/- 0.27 0.050% * 0.1409% (0.31 0.02 0.02) = 0.000% HA2 GLY 76 - HN SER 27 18.07 +/- 0.43 0.001% * 0.2625% (0.57 0.02 0.02) = 0.000% HA VAL 38 - HN SER 27 17.00 +/- 0.39 0.002% * 0.1653% (0.36 0.02 0.02) = 0.000% QA GLY 86 - HN SER 27 20.99 +/- 0.64 0.001% * 0.1530% (0.33 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 475 (2.45, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.106, support = 6.59, residual support = 78.9: HG3 MET 26 - HN SER 27 2.33 +/- 0.53 99.999% * 95.8500% (0.11 6.59 78.87) = 100.000% kept HB3 ASP- 83 - HN SER 27 20.51 +/- 0.45 0.000% * 1.6910% (0.62 0.02 0.02) = 0.000% HB3 ASP- 90 - HN SER 27 23.68 +/- 0.97 0.000% * 1.1436% (0.42 0.02 0.02) = 0.000% HB3 ASP- 54 - HN SER 27 25.85 +/- 0.44 0.000% * 0.8453% (0.31 0.02 0.02) = 0.000% QB ASP- 15 - HN SER 27 24.43 +/- 0.42 0.000% * 0.4702% (0.17 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 476 (4.39, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 1.31, residual support = 13.9: HA ASP- 30 - HN SER 27 5.14 +/- 0.17 81.629% * 93.4735% (0.68 1.31 13.90) = 99.929% kept HB2 SER 67 - HN SER 27 6.75 +/- 0.21 16.324% * 0.2228% (0.11 0.02 0.02) = 0.048% HA VAL 4 - HN SER 27 10.26 +/- 0.28 1.320% * 0.7028% (0.33 0.02 0.02) = 0.012% HA ASP- 70 - HN SER 27 11.87 +/- 0.23 0.546% * 1.3934% (0.66 0.02 0.02) = 0.010% HA LYS+ 58 - HN SER 27 18.85 +/- 0.51 0.034% * 1.2060% (0.57 0.02 0.02) = 0.001% HA1 GLY 59 - HN SER 27 17.99 +/- 0.34 0.045% * 0.6473% (0.31 0.02 0.02) = 0.000% HB THR 42 - HN SER 27 15.98 +/- 0.30 0.092% * 0.2857% (0.14 0.02 0.02) = 0.000% HA GLN 56 - HN SER 27 23.62 +/- 0.41 0.009% * 0.7028% (0.33 0.02 0.02) = 0.000% HA ARG+ 110 - HN SER 27 38.30 +/- 7.33 0.001% * 1.3658% (0.65 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 7 structures by 0.10 A, kept. Peak 477 (2.19, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.68, support = 5.86, residual support = 74.7: HB2 MET 26 - HN SER 27 3.94 +/- 0.14 83.176% * 69.5290% (0.68 6.05 78.87) = 94.553% kept HG LEU 68 - HN SER 27 5.69 +/- 0.71 11.533% * 28.8302% (0.68 2.51 3.11) = 5.436% kept HB2 LEU 68 - HN SER 27 7.49 +/- 0.61 1.947% * 0.2192% (0.65 0.02 3.11) = 0.007% HG2 PRO 23 - HN SER 27 6.98 +/- 0.13 2.734% * 0.0578% (0.17 0.02 0.02) = 0.003% QG GLU- 98 - HN SER 27 13.06 +/- 2.61 0.216% * 0.1855% (0.55 0.02 0.02) = 0.001% QG GLU- 101 - HN SER 27 17.27 +/- 3.56 0.053% * 0.2010% (0.60 0.02 0.02) = 0.000% HG2 GLU- 3 - HN SER 27 13.83 +/- 0.17 0.045% * 0.2317% (0.69 0.02 0.02) = 0.000% HB ILE 48 - HN SER 27 11.02 +/- 0.41 0.179% * 0.0516% (0.15 0.02 0.02) = 0.000% HB2 GLU- 36 - HN SER 27 12.81 +/- 0.38 0.072% * 0.0953% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HN SER 27 14.78 +/- 0.32 0.031% * 0.1499% (0.44 0.02 0.02) = 0.000% QG GLU- 89 - HN SER 27 18.99 +/- 0.81 0.007% * 0.2297% (0.68 0.02 0.02) = 0.000% HG3 GLU- 19 - HN SER 27 18.87 +/- 0.66 0.007% * 0.2192% (0.65 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 478 (5.20, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 0.02, residual support = 0.02: HA LEU 50 - HN SER 27 14.22 +/- 0.41 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.16 A violated in 20 structures by 9.06 A, eliminated. Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 6.36, residual support = 47.5: O HA SER 27 - HN SER 27 2.90 +/- 0.02 96.309% * 99.1762% (0.68 6.36 47.48) = 99.997% kept HA SER 67 - HN SER 27 5.03 +/- 0.20 3.636% * 0.0700% (0.15 0.02 0.02) = 0.003% HA ASP- 63 - HN SER 27 10.71 +/- 0.35 0.039% * 0.1531% (0.33 0.02 0.02) = 0.000% HA LEU 61 - HN SER 27 12.71 +/- 0.32 0.014% * 0.0700% (0.15 0.02 0.02) = 0.000% HA MET 18 - HN SER 27 19.67 +/- 0.41 0.001% * 0.2975% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN SER 27 24.09 +/- 0.35 0.000% * 0.1907% (0.42 0.02 0.02) = 0.000% HA ASP- 52 - HN SER 27 20.05 +/- 0.43 0.001% * 0.0426% (0.09 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 480 (2.00, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 6.05, residual support = 78.9: HB3 MET 26 - HN SER 27 3.91 +/- 0.42 97.624% * 97.8397% (0.66 6.05 78.87) = 99.997% kept HB3 LYS+ 34 - HN SER 27 10.00 +/- 0.33 0.375% * 0.2681% (0.55 0.02 0.02) = 0.001% HB2 LYS+ 33 - HN SER 27 8.02 +/- 0.46 1.515% * 0.0586% (0.12 0.02 0.02) = 0.001% QB LYS+ 99 - HN SER 27 14.43 +/- 3.20 0.203% * 0.0746% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HN SER 27 14.30 +/- 1.13 0.046% * 0.2432% (0.50 0.02 0.02) = 0.000% HB ILE 79 - HN SER 27 12.21 +/- 0.46 0.114% * 0.0746% (0.15 0.02 0.02) = 0.000% HG3 GLU- 60 - HN SER 27 14.54 +/- 0.69 0.043% * 0.1762% (0.36 0.02 0.02) = 0.000% HB ILE 9 - HN SER 27 16.12 +/- 0.46 0.022% * 0.3091% (0.63 0.02 0.02) = 0.000% QG MET 102 - HN SER 27 20.34 +/- 3.55 0.016% * 0.3282% (0.67 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 27 17.80 +/- 0.38 0.012% * 0.3341% (0.68 0.02 0.02) = 0.000% QB MET 18 - HN SER 27 15.57 +/- 0.39 0.027% * 0.0453% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 27 23.19 +/- 0.54 0.003% * 0.1896% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN SER 27 48.11 +/- 9.97 0.000% * 0.0586% (0.12 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.07, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 3.3, residual support = 13.9: T HN ASP- 30 - HN SER 27 3.54 +/- 0.18 99.463% * 97.8934% (0.66 3.30 13.90) = 99.999% kept HN LEU 35 - HN SER 27 10.04 +/- 0.34 0.192% * 0.4929% (0.55 0.02 0.02) = 0.001% HN LEU 71 - HN SER 27 9.19 +/- 0.24 0.335% * 0.1218% (0.14 0.02 0.02) = 0.000% HN PHE 91 - HN SER 27 19.91 +/- 0.64 0.003% * 0.5339% (0.60 0.02 0.02) = 0.000% HN LYS+ 92 - HN SER 27 19.00 +/- 1.33 0.005% * 0.1370% (0.15 0.02 0.02) = 0.000% HN ASP- 54 - HN SER 27 22.83 +/- 0.50 0.001% * 0.4228% (0.47 0.02 0.02) = 0.000% HN VAL 114 - HN SER 27 47.47 +/- 9.73 0.000% * 0.3982% (0.44 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.41, 8.96, 121.13 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 6.51, residual support = 78.9: HN MET 26 - HN SER 27 4.63 +/- 0.02 90.382% * 99.5601% (0.66 6.51 78.87) = 99.995% kept HN LYS+ 66 - HN SER 27 6.78 +/- 0.33 9.595% * 0.0429% (0.09 0.02 0.57) = 0.005% HE21 GLN 49 - HN SER 27 18.49 +/- 0.35 0.023% * 0.1794% (0.39 0.02 0.02) = 0.000% HZ2 TRP 117 - HN SER 27 58.28 +/-11.74 0.000% * 0.2176% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 483 (9.10, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 0.02, residual support = 0.02: T HN ILE 48 - HN SER 27 13.41 +/- 0.45 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.91 A, eliminated. Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.552, support = 0.0179, residual support = 0.0179: HG2 LYS+ 32 - HN SER 27 7.44 +/- 0.27 61.191% * 16.7390% (0.66 0.02 0.02) = 70.806% kept QB LYS+ 32 - HN SER 27 8.69 +/- 0.35 24.234% * 11.2205% (0.44 0.02 0.02) = 18.797% kept HG LEU 35 - HN SER 27 11.23 +/- 0.89 5.622% * 10.5202% (0.42 0.02 0.02) = 4.088% HB2 LEU 35 - HN SER 27 11.76 +/- 1.11 4.646% * 10.5202% (0.42 0.02 0.02) = 3.379% HB2 LEU 50 - HN SER 27 14.46 +/- 0.47 1.146% * 17.3063% (0.68 0.02 0.02) = 1.371% HB3 MET 46 - HN SER 27 12.88 +/- 0.39 2.326% * 7.1307% (0.28 0.02 0.02) = 1.146% HB VAL 82 - HN SER 27 18.75 +/- 0.38 0.245% * 11.2205% (0.44 0.02 0.02) = 0.190% HB2 LYS+ 58 - HN SER 27 16.49 +/- 0.61 0.526% * 4.8225% (0.19 0.02 0.02) = 0.175% HG3 PRO 17 - HN SER 27 23.41 +/- 0.58 0.064% * 10.5202% (0.42 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 20 structures by 1.54 A, eliminated. Peak unassigned. Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 6.24, residual support = 49.0: T HN LEU 28 - HN SER 27 4.55 +/- 0.06 99.862% * 98.7091% (0.47 6.24 49.01) = 100.000% kept HN MET 102 - HN SER 27 20.08 +/- 3.78 0.048% * 0.4250% (0.63 0.02 0.02) = 0.000% HN VAL 39 - HN SER 27 15.74 +/- 0.37 0.058% * 0.3518% (0.52 0.02 0.02) = 0.000% HN SER 103 - HN SER 27 22.18 +/- 3.49 0.019% * 0.1570% (0.23 0.02 0.02) = 0.000% HN GLN 56 - HN SER 27 22.32 +/- 0.57 0.007% * 0.2422% (0.36 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 27 22.88 +/- 0.44 0.006% * 0.1148% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 486 (8.86, 8.86, 121.01 ppm): 1 diagonal assignment: HN MET 18 - HN MET 18 (0.90) kept Peak 487 (2.02, 8.86, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.788, support = 3.81, residual support = 34.7: O QB MET 18 - HN MET 18 2.33 +/- 0.04 89.063% * 56.1147% (0.82 3.73 34.83) = 91.873% kept HB ILE 9 - HN MET 18 3.43 +/- 0.38 10.739% * 41.1677% (0.48 4.67 33.04) = 8.127% kept HB ILE 79 - HN MET 18 7.62 +/- 0.28 0.074% * 0.3286% (0.89 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 18 7.09 +/- 0.08 0.114% * 0.0932% (0.25 0.02 47.20) = 0.000% HB3 LYS+ 34 - HN MET 18 12.01 +/- 0.38 0.005% * 0.2303% (0.62 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 18 13.98 +/- 0.31 0.002% * 0.2562% (0.70 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 18 14.27 +/- 0.41 0.002% * 0.1632% (0.44 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 18 17.22 +/- 0.63 0.001% * 0.3095% (0.84 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 18 16.52 +/- 0.36 0.001% * 0.0664% (0.18 0.02 0.02) = 0.000% QB LYS+ 99 - HN MET 18 25.73 +/- 2.73 0.000% * 0.3286% (0.89 0.02 0.02) = 0.000% QG MET 96 - HN MET 18 24.46 +/- 1.45 0.000% * 0.2303% (0.62 0.02 0.02) = 0.000% HB VAL 97 - HN MET 18 26.55 +/- 2.50 0.000% * 0.2562% (0.70 0.02 0.02) = 0.000% QG MET 102 - HN MET 18 29.82 +/- 4.76 0.000% * 0.1378% (0.37 0.02 0.02) = 0.000% HB VAL 114 - HN MET 18 51.33 +/-14.91 0.000% * 0.3172% (0.86 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.65, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.557, support = 3.81, residual support = 13.8: O HA PRO 17 - HN MET 18 2.27 +/- 0.01 81.817% * 64.8809% (0.59 3.78 11.36) = 89.776% kept O HA MET 18 - HN MET 18 2.92 +/- 0.00 18.157% * 33.2951% (0.28 4.06 34.83) = 10.224% kept HA ASP- 15 - HN MET 18 8.73 +/- 0.15 0.025% * 0.2585% (0.44 0.02 0.02) = 0.000% HA ARG+ 47 - HN MET 18 15.40 +/- 0.29 0.001% * 0.5126% (0.88 0.02 0.02) = 0.000% HA LEU 61 - HN MET 18 18.59 +/- 0.36 0.000% * 0.5265% (0.90 0.02 0.02) = 0.000% HA SER 67 - HN MET 18 20.53 +/- 0.27 0.000% * 0.5265% (0.90 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.57, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 3.73, residual support = 34.8: QG MET 18 - HN MET 18 3.85 +/- 0.17 99.052% * 98.7289% (0.70 3.73 34.83) = 99.999% kept HB3 HIS 80 - HN MET 18 8.48 +/- 0.19 0.893% * 0.1068% (0.14 0.02 0.02) = 0.001% HB3 TYR 5 - HN MET 18 14.00 +/- 0.29 0.045% * 0.2137% (0.28 0.02 0.02) = 0.000% HB3 ASP- 44 - HN MET 18 21.46 +/- 0.45 0.003% * 0.5290% (0.70 0.02 0.02) = 0.000% HB2 ASP- 90 - HN MET 18 22.27 +/- 1.16 0.003% * 0.2846% (0.37 0.02 0.02) = 0.000% HB3 ASP- 93 - HN MET 18 21.62 +/- 1.63 0.004% * 0.1370% (0.18 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 490 (1.82, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.768, support = 0.0188, residual support = 0.0188: HG LEU 35 - HN MET 18 8.92 +/- 0.68 59.934% * 23.4649% (0.82 0.02 0.02) = 61.876% kept HB2 LEU 35 - HN MET 18 10.06 +/- 0.78 31.258% * 23.4649% (0.82 0.02 0.02) = 32.271% kept HB3 MET 46 - HN MET 18 15.00 +/- 0.58 2.732% * 25.9327% (0.90 0.02 0.02) = 3.117% HB2 LEU 50 - HN MET 18 14.25 +/- 0.26 3.637% * 9.8197% (0.34 0.02 0.02) = 1.571% HG2 LYS+ 32 - HN MET 18 15.87 +/- 0.43 1.876% * 12.7355% (0.44 0.02 0.02) = 1.051% QB GLU- 3 - HN MET 18 19.40 +/- 0.15 0.565% * 4.5822% (0.16 0.02 0.02) = 0.114% Distance limit 4.99 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 2.32, residual support = 1.64: QG2 THR 10 - HN MET 18 5.68 +/- 0.16 68.900% * 98.3010% (0.91 2.32 1.65) = 99.892% kept QG1 VAL 38 - HN MET 18 6.61 +/- 0.54 30.176% * 0.2361% (0.25 0.02 0.02) = 0.105% QG2 THR 62 - HN MET 18 15.87 +/- 0.62 0.150% * 0.6167% (0.66 0.02 0.02) = 0.001% HB3 LEU 50 - HN MET 18 13.57 +/- 0.28 0.378% * 0.1487% (0.16 0.02 0.02) = 0.001% QG1 VAL 43 - HN MET 18 14.50 +/- 0.81 0.269% * 0.1681% (0.18 0.02 0.02) = 0.001% QD2 LEU 71 - HN MET 18 16.41 +/- 0.30 0.120% * 0.1487% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 18 31.56 +/- 8.29 0.008% * 0.3807% (0.41 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 19 structures by 0.47 A, eliminated. Peak unassigned. Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.452, support = 2.26, residual support = 3.83: HA GLU- 8 - HN MET 18 4.25 +/- 0.20 91.586% * 11.0559% (0.20 1.55 0.89) = 57.500% kept HA PHE 16 - HN MET 18 6.35 +/- 0.01 8.414% * 88.9441% (0.79 3.21 7.80) = 42.500% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 4.81, residual support = 33.0: T HN ILE 9 - HN MET 18 2.71 +/- 0.21 99.996% * 99.4419% (0.52 4.81 33.04) = 100.000% kept T HN ILE 48 - HN MET 18 14.64 +/- 0.24 0.004% * 0.5581% (0.70 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 494 (0.85, 8.86, 121.01 ppm): 12 chemical-shift based assignments, quality = 0.845, support = 4.65, residual support = 31.4: QG2 ILE 9 - HN MET 18 4.43 +/- 0.30 52.745% * 42.5375% (0.88 4.99 33.04) = 60.963% kept QD1 ILE 9 - HN MET 18 4.85 +/- 0.20 30.342% * 41.3835% (0.91 4.70 33.04) = 34.118% kept QG2 THR 10 - HN MET 18 5.68 +/- 0.16 12.108% * 14.8997% (0.66 2.32 1.65) = 4.902% QG2 ILE 79 - HN MET 18 7.15 +/- 0.23 3.013% * 0.1282% (0.66 0.02 0.02) = 0.010% QG2 VAL 39 - HN MET 18 10.02 +/- 0.38 0.403% * 0.1670% (0.86 0.02 0.02) = 0.002% QD2 LEU 37 - HN MET 18 10.44 +/- 0.89 0.331% * 0.1531% (0.79 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 18 9.05 +/- 0.19 0.735% * 0.0602% (0.31 0.02 0.02) = 0.001% QD1 LEU 68 - HN MET 18 12.22 +/- 0.42 0.123% * 0.1629% (0.84 0.02 0.02) = 0.001% QD1 LEU 50 - HN MET 18 12.31 +/- 0.28 0.118% * 0.0999% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 18 13.92 +/- 0.29 0.054% * 0.1349% (0.70 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 18 16.29 +/- 0.33 0.021% * 0.1730% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN MET 18 20.04 +/- 0.30 0.006% * 0.0999% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 1.14, residual support = 1.65: HA THR 10 - HN MET 18 4.01 +/- 0.13 98.768% * 95.6978% (0.62 1.14 1.65) = 99.983% kept HA ASN 12 - HN MET 18 10.15 +/- 0.13 0.378% * 2.4398% (0.91 0.02 0.02) = 0.010% HA ILE 79 - HN MET 18 9.06 +/- 0.21 0.758% * 0.8341% (0.31 0.02 0.02) = 0.007% HA GLN 49 - HN MET 18 13.48 +/- 0.19 0.069% * 0.5444% (0.20 0.02 0.02) = 0.000% HA ASP- 54 - HN MET 18 15.90 +/- 0.57 0.027% * 0.4839% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 498 (1.49, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 2.93, residual support = 33.0: HG12 ILE 9 - HN MET 18 4.83 +/- 0.39 97.639% * 96.2563% (0.66 2.93 33.04) = 99.988% kept HB2 LYS+ 21 - HN MET 18 11.49 +/- 0.57 0.601% * 0.7246% (0.73 0.02 0.02) = 0.005% HG12 ILE 79 - HN MET 18 10.09 +/- 0.29 1.262% * 0.2516% (0.25 0.02 0.02) = 0.003% HB3 ARG+ 47 - HN MET 18 13.95 +/- 0.53 0.183% * 0.8116% (0.82 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN MET 18 15.20 +/- 0.26 0.110% * 0.8308% (0.84 0.02 0.02) = 0.001% QG LYS+ 33 - HN MET 18 15.32 +/- 0.54 0.104% * 0.8734% (0.88 0.02 0.02) = 0.001% QD LYS+ 32 - HN MET 18 15.34 +/- 0.58 0.102% * 0.2516% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 499 (2.30, 8.86, 121.01 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN MET 18 17.82 +/- 0.41 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.32 A, eliminated. Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 3.32, residual support = 30.6: O HB3 ASP- 90 - HN ASP- 90 2.93 +/- 0.55 99.706% * 98.5100% (0.80 3.32 30.55) = 100.000% kept HB3 ASP- 83 - HN ASP- 90 9.07 +/- 1.06 0.284% * 0.1022% (0.14 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 90 17.12 +/- 0.75 0.005% * 0.6491% (0.87 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 90 17.45 +/- 1.28 0.005% * 0.0896% (0.12 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 90 25.52 +/- 2.69 0.001% * 0.6491% (0.87 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 501 (8.25, 8.25, 120.77 ppm): 1 diagonal assignment: HN ASP- 90 - HN ASP- 90 (0.89) kept Peak 503 (4.50, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 3.91, residual support = 30.6: O HA ASP- 90 - HN ASP- 90 2.66 +/- 0.22 99.934% * 97.1284% (0.86 3.91 30.55) = 100.000% kept HA ASP- 93 - HN ASP- 90 10.79 +/- 0.66 0.025% * 0.4302% (0.74 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 90 13.06 +/- 1.19 0.009% * 0.4468% (0.77 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 90 12.57 +/- 1.31 0.011% * 0.3538% (0.61 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 90 13.29 +/- 0.77 0.007% * 0.2916% (0.50 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 90 13.53 +/- 1.06 0.006% * 0.1432% (0.25 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 90 17.08 +/- 0.93 0.002% * 0.5139% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 90 13.58 +/- 1.05 0.006% * 0.1147% (0.20 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 90 19.04 +/- 1.43 0.001% * 0.4755% (0.82 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 90 27.46 +/- 1.67 0.000% * 0.1019% (0.18 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.19, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.398, support = 3.44, residual support = 15.7: O HA GLU- 89 - HN ASP- 90 2.94 +/- 0.61 82.861% * 93.5782% (0.40 3.44 15.72) = 99.936% kept HA VAL 84 - HN ASP- 90 4.84 +/- 1.02 16.359% * 0.2702% (0.20 0.02 0.02) = 0.057% HA THR 85 - HN ASP- 90 7.82 +/- 1.23 0.304% * 1.2108% (0.89 0.02 0.02) = 0.005% HA LYS+ 92 - HN ASP- 90 8.12 +/- 0.74 0.463% * 0.3746% (0.27 0.02 0.12) = 0.002% HB THR 14 - HN ASP- 90 17.56 +/- 1.26 0.004% * 0.4555% (0.33 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 90 21.41 +/- 3.49 0.004% * 0.3374% (0.25 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 90 18.22 +/- 0.97 0.002% * 0.5441% (0.40 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 90 22.54 +/- 4.37 0.002% * 0.3746% (0.27 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 90 25.30 +/- 2.06 0.001% * 1.0527% (0.77 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 90 34.00 +/- 1.62 0.000% * 1.0136% (0.74 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 90 33.80 +/- 1.83 0.000% * 0.3746% (0.27 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 90 65.56 +/-11.56 0.000% * 0.4139% (0.30 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 505 (4.73, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 0.02, residual support = 0.02: HA ASP- 63 - HN ASP- 90 16.99 +/- 1.00 79.260% * 22.6765% (0.14 0.02 0.02) = 52.847% kept HA ASP- 52 - HN ASP- 90 21.47 +/- 2.18 20.740% * 77.3235% (0.47 0.02 0.02) = 47.153% kept Distance limit 5.50 A violated in 20 structures by 10.84 A, eliminated. Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.274, support = 4.42, residual support = 15.7: T HN GLU- 89 - HN ASP- 90 3.66 +/- 0.38 99.259% * 96.2854% (0.27 4.42 15.72) = 99.991% kept HN GLU- 60 - HN ASP- 90 11.78 +/- 1.96 0.416% * 1.3344% (0.84 0.02 0.02) = 0.006% HN ASN 12 - HN ASP- 90 10.67 +/- 1.18 0.322% * 1.0780% (0.68 0.02 0.02) = 0.004% HN LEU 68 - HN ASP- 90 23.53 +/- 1.61 0.002% * 1.3022% (0.82 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.18, 8.25, 120.77 ppm): 11 chemical-shift based assignments, quality = 0.678, support = 3.44, residual support = 15.7: QG GLU- 89 - HN ASP- 90 4.22 +/- 0.46 99.643% * 94.4948% (0.68 3.44 15.72) = 99.998% kept HB ILE 48 - HN ASP- 90 12.25 +/- 1.74 0.193% * 0.4938% (0.61 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASP- 90 14.94 +/- 1.02 0.053% * 0.6447% (0.80 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 90 22.81 +/- 5.15 0.034% * 0.6800% (0.84 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 90 19.50 +/- 3.06 0.023% * 0.7047% (0.87 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 90 15.85 +/- 1.02 0.038% * 0.1423% (0.18 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 90 22.00 +/- 1.85 0.005% * 0.5494% (0.68 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 90 23.26 +/- 2.07 0.004% * 0.6236% (0.77 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 90 24.11 +/- 1.41 0.003% * 0.5494% (0.68 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 90 25.29 +/- 1.62 0.002% * 0.6236% (0.77 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 90 31.45 +/- 1.95 0.001% * 0.4938% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 509 (7.20, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 3.38, residual support = 17.9: QD PHE 91 - HN ASP- 90 5.15 +/- 0.63 100.000% * 98.5649% (0.33 3.38 17.86) = 100.000% kept HD1 TRP 117 - HN ASP- 90 63.46 +/-11.90 0.000% * 1.4351% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.451, support = 2.99, residual support = 33.8: O HB VAL 97 - HN VAL 97 2.77 +/- 0.47 74.029% * 63.9989% (0.46 3.20 38.63) = 85.680% kept QG MET 96 - HN VAL 97 3.57 +/- 0.63 25.680% * 30.8283% (0.40 1.76 4.58) = 14.317% kept QB LYS+ 99 - HN VAL 97 7.47 +/- 0.38 0.271% * 0.5709% (0.66 0.02 0.21) = 0.003% HG3 GLU- 60 - HN VAL 97 14.52 +/- 1.33 0.007% * 0.6062% (0.70 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 97 15.41 +/- 1.66 0.004% * 0.5364% (0.62 0.02 0.02) = 0.000% QG MET 102 - HN VAL 97 15.59 +/- 1.08 0.003% * 0.3254% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 97 18.93 +/- 1.83 0.001% * 0.4952% (0.57 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 97 16.89 +/- 2.04 0.002% * 0.1719% (0.20 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 97 20.68 +/- 1.46 0.001% * 0.5709% (0.66 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 97 19.38 +/- 1.42 0.001% * 0.2321% (0.27 0.02 0.02) = 0.000% QB MET 18 - HN VAL 97 22.87 +/- 1.35 0.000% * 0.4952% (0.57 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 97 24.03 +/- 1.53 0.000% * 0.4001% (0.46 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 97 28.60 +/- 1.72 0.000% * 0.2321% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 97 49.09 +/- 5.29 0.000% * 0.5364% (0.62 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 511 (0.89, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.266, support = 3.61, residual support = 38.6: QG1 VAL 97 - HN VAL 97 2.83 +/- 0.23 99.983% * 94.3096% (0.27 3.61 38.63) = 100.000% kept QG1 VAL 73 - HN VAL 97 14.88 +/- 1.06 0.006% * 0.5223% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 97 18.15 +/- 1.28 0.002% * 1.3917% (0.71 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 97 15.84 +/- 1.17 0.004% * 0.5223% (0.27 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 97 17.50 +/- 1.52 0.002% * 0.5722% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 97 20.60 +/- 1.09 0.001% * 1.1648% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 97 17.62 +/- 1.06 0.002% * 0.3098% (0.16 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 97 41.61 +/- 4.66 0.000% * 1.2072% (0.62 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 512 (7.85, 7.84, 121.02 ppm): 1 diagonal assignment: HN VAL 97 - HN VAL 97 (0.70) kept Peak 513 (4.46, 7.84, 121.02 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 0.0194, residual support = 0.0194: HA ASP- 44 - HN VAL 97 8.84 +/- 1.21 67.819% * 30.8508% (0.57 0.02 0.02) = 88.497% kept HA THR 62 - HN VAL 97 10.28 +/- 1.11 29.962% * 6.7474% (0.12 0.02 0.02) = 8.551% kept HA MET 102 - HN VAL 97 16.28 +/- 1.03 1.990% * 33.4203% (0.62 0.02 0.02) = 2.813% HA TYR 77 - HN VAL 97 25.51 +/- 1.32 0.127% * 13.1422% (0.24 0.02 0.02) = 0.071% HA ALA 13 - HN VAL 97 26.19 +/- 1.22 0.101% * 15.8393% (0.29 0.02 0.02) = 0.068% Distance limit 4.19 A violated in 20 structures by 4.06 A, eliminated. Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.67, support = 2.95, residual support = 15.0: T HN GLU- 98 - HN VAL 97 4.35 +/- 0.16 71.166% * 83.3406% (0.70 3.04 16.14) = 93.055% kept HN SER 95 - HN VAL 97 5.29 +/- 0.90 28.812% * 15.3630% (0.22 1.80 0.14) = 6.945% kept HN LEU 50 - HN VAL 97 19.50 +/- 1.23 0.010% * 0.3359% (0.43 0.02 0.02) = 0.000% HN ASP- 104 - HN VAL 97 20.61 +/- 1.46 0.007% * 0.0749% (0.10 0.02 0.02) = 0.000% HN VAL 4 - HN VAL 97 25.94 +/- 2.04 0.002% * 0.2078% (0.27 0.02 0.02) = 0.000% HN ALA 13 - HN VAL 97 24.24 +/- 1.23 0.002% * 0.1540% (0.20 0.02 0.02) = 0.000% HN ARG+ 110 - HN VAL 97 37.70 +/- 3.46 0.000% * 0.5238% (0.67 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.00, 7.84, 121.02 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 3.43, residual support = 38.6: O HA VAL 97 - HN VAL 97 2.85 +/- 0.07 100.000% * 99.0202% (0.68 3.43 38.63) = 100.000% kept HA1 GLY 53 - HN VAL 97 29.04 +/- 1.23 0.000% * 0.5928% (0.70 0.02 0.02) = 0.000% HA VAL 114 - HN VAL 97 49.54 +/- 5.59 0.000% * 0.3869% (0.46 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 519 (4.36, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.378, support = 0.0185, residual support = 0.0185: HA ALA 65 - HN VAL 97 8.24 +/- 1.82 56.504% * 13.2067% (0.46 0.02 0.02) = 74.693% kept HA ASN 29 - HN VAL 97 9.13 +/- 1.62 31.696% * 5.6762% (0.20 0.02 0.02) = 18.008% kept HA ASP- 30 - HN VAL 97 12.19 +/- 2.03 5.401% * 5.6762% (0.20 0.02 0.02) = 3.068% HA LYS+ 66 - HN VAL 97 12.43 +/- 1.68 4.677% * 4.5451% (0.16 0.02 0.02) = 2.128% HB2 SER 67 - HN VAL 97 17.06 +/- 1.81 0.719% * 18.3090% (0.64 0.02 0.02) = 1.318% HA LYS+ 58 - HN VAL 97 22.99 +/- 1.24 0.179% * 14.0234% (0.49 0.02 0.02) = 0.251% HA VAL 4 - HN VAL 97 23.25 +/- 2.07 0.116% * 19.7021% (0.68 0.02 0.02) = 0.229% HA ASP- 70 - HN VAL 97 18.91 +/- 1.34 0.455% * 4.5451% (0.16 0.02 0.02) = 0.207% HA LYS+ 69 - HN VAL 97 20.79 +/- 1.53 0.243% * 3.5753% (0.12 0.02 0.02) = 0.087% HA ARG+ 110 - HN VAL 97 38.38 +/- 3.66 0.010% * 10.7409% (0.37 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 17 structures by 2.20 A, eliminated. Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.615, support = 2.47, residual support = 4.58: HN MET 96 - HN VAL 97 3.48 +/- 0.61 96.367% * 94.6656% (0.62 2.47 4.58) = 99.969% kept HN LYS+ 99 - HN VAL 97 6.46 +/- 0.39 3.205% * 0.8145% (0.66 0.02 0.21) = 0.029% HN GLY 64 - HN VAL 97 9.46 +/- 1.53 0.344% * 0.4996% (0.40 0.02 0.02) = 0.002% HN LEU 31 - HN VAL 97 13.04 +/- 1.83 0.072% * 0.4642% (0.37 0.02 0.02) = 0.000% HN GLY 86 - HN VAL 97 18.71 +/- 1.38 0.005% * 0.4996% (0.40 0.02 0.02) = 0.000% HN GLY 87 - HN VAL 97 19.42 +/- 1.60 0.004% * 0.5352% (0.43 0.02 0.02) = 0.000% HN TYR 107 - HN VAL 97 29.94 +/- 2.22 0.000% * 0.7065% (0.57 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 97 33.09 +/- 2.40 0.000% * 0.8145% (0.66 0.02 0.02) = 0.000% HN SER 113 - HN VAL 97 45.00 +/- 5.05 0.000% * 0.5708% (0.46 0.02 0.02) = 0.000% HN ALA 116 - HN VAL 97 54.26 +/- 6.30 0.000% * 0.4295% (0.35 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.75, 7.84, 121.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 523 (4.29, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.283, support = 0.0199, residual support = 0.0993: HA SER 95 - HN VAL 97 5.98 +/- 0.78 88.490% * 4.3765% (0.14 0.02 0.14) = 67.749% kept HB2 SER 27 - HN VAL 97 10.41 +/- 1.83 5.856% * 21.9189% (0.70 0.02 0.02) = 22.454% kept HB THR 62 - HN VAL 97 10.27 +/- 1.26 5.461% * 9.9147% (0.32 0.02 0.02) = 9.471% kept HA VAL 82 - HN VAL 97 19.94 +/- 1.23 0.077% * 13.4132% (0.43 0.02 0.02) = 0.182% HA LEU 35 - HN VAL 97 19.02 +/- 1.57 0.106% * 6.8256% (0.22 0.02 0.02) = 0.126% HA LYS+ 109 - HN VAL 97 36.19 +/- 3.21 0.002% * 20.9196% (0.67 0.02 0.02) = 0.009% HA ASP- 55 - HN VAL 97 29.55 +/- 1.18 0.007% * 4.9235% (0.16 0.02 0.02) = 0.006% HA THR 111 - HN VAL 97 41.59 +/- 4.55 0.001% * 17.7080% (0.57 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 13 structures by 0.51 A, eliminated. Peak unassigned. Peak 526 (8.00, 8.00, 120.83 ppm): 1 diagonal assignment: HN LYS+ 109 - HN LYS+ 109 (0.37) kept Peak 527 (4.78, 8.00, 120.83 ppm): 1 chemical-shift based assignment, quality = 0.0739, support = 0.02, residual support = 0.02: HA GLN 49 - HN LYS+ 109 42.79 +/- 7.54 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 4.79 A violated in 20 structures by 38.00 A, eliminated. Peak unassigned. Peak 528 (1.36, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.429, support = 2.31, residual support = 6.87: QG LYS+ 109 - HN LYS+ 109 3.07 +/- 0.99 99.997% * 94.9727% (0.43 2.31 6.87) = 100.000% kept HB2 LYS+ 20 - HN LYS+ 109 37.62 +/-10.10 0.000% * 0.5191% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 109 40.86 +/- 7.70 0.000% * 0.8224% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 109 35.78 +/- 8.52 0.001% * 0.2363% (0.12 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 109 41.31 +/- 9.11 0.000% * 0.9149% (0.48 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 109 35.33 +/- 8.83 0.001% * 0.2041% (0.11 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 109 38.47 +/- 6.03 0.000% * 0.7008% (0.37 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 109 37.36 +/- 5.71 0.000% * 0.5191% (0.27 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 109 30.27 +/- 3.83 0.000% * 0.2550% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 109 46.38 +/- 7.62 0.000% * 0.6514% (0.34 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 109 33.78 +/- 3.76 0.000% * 0.2041% (0.11 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.27, 8.00, 120.83 ppm): 8 chemical-shift based assignments, quality = 0.29, support = 2.76, residual support = 6.87: O HA LYS+ 109 - HN LYS+ 109 2.93 +/- 0.00 99.859% * 95.4935% (0.29 2.76 6.87) = 99.999% kept HA THR 111 - HN LYS+ 109 8.79 +/- 0.31 0.141% * 0.9120% (0.38 0.02 0.02) = 0.001% HA LEU 35 - HN LYS+ 109 34.20 +/- 9.45 0.000% * 1.1164% (0.47 0.02 0.02) = 0.000% HB THR 62 - HN LYS+ 109 40.11 +/- 5.09 0.000% * 1.1364% (0.48 0.02 0.02) = 0.000% HB2 SER 27 - HN LYS+ 109 36.12 +/- 5.34 0.000% * 0.3885% (0.16 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 109 35.50 +/- 6.97 0.000% * 0.1995% (0.08 0.02 0.02) = 0.000% HA LEU 71 - HN LYS+ 109 43.49 +/- 6.15 0.000% * 0.5544% (0.23 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 109 39.14 +/- 4.05 0.000% * 0.1995% (0.08 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.40, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 1.6, residual support = 4.2: T HN ARG+ 110 - HN LYS+ 109 4.37 +/- 0.01 99.996% * 96.8865% (0.47 1.60 4.20) = 100.000% kept HN ALA 13 - HN LYS+ 109 39.27 +/-11.14 0.002% * 0.4584% (0.18 0.02 0.02) = 0.000% HN GLU- 98 - HN LYS+ 109 31.67 +/- 2.19 0.001% * 1.2187% (0.48 0.02 0.02) = 0.000% T HN VAL 4 - HN LYS+ 109 41.69 +/- 9.59 0.001% * 0.3396% (0.13 0.02 0.02) = 0.000% HN SER 95 - HN LYS+ 109 37.76 +/- 3.87 0.000% * 0.5022% (0.20 0.02 0.02) = 0.000% T HN LEU 50 - HN LYS+ 109 44.16 +/- 7.68 0.000% * 0.5945% (0.23 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.213, support = 3.69, residual support = 65.3: O HB3 PHE 91 - HN PHE 91 2.82 +/- 0.44 81.985% * 31.3206% (0.15 4.15 76.42) = 85.003% kept HD3 ARG+ 47 - HN PHE 91 4.43 +/- 1.17 14.056% * 20.7680% (0.59 0.70 3.22) = 9.663% kept HB2 ASP- 52 - HN ASP- 54 4.96 +/- 0.27 3.700% * 43.5339% (0.51 1.72 0.02) = 5.332% kept HE2 LYS+ 58 - HN ASP- 54 8.86 +/- 1.04 0.153% * 0.1991% (0.20 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN PHE 91 10.21 +/- 0.78 0.043% * 0.3426% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN LEU 71 10.78 +/- 0.91 0.034% * 0.0833% (0.08 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 71 12.59 +/- 0.21 0.013% * 0.2118% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN LEU 71 14.03 +/- 0.98 0.008% * 0.1383% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 71 18.11 +/- 1.33 0.002% * 0.2394% (0.24 0.02 0.02) = 0.000% HB2 TYR 100 - HN PHE 91 22.92 +/- 4.45 0.001% * 0.5587% (0.56 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 54 20.54 +/- 1.02 0.001% * 0.5720% (0.57 0.02 0.02) = 0.000% HB2 ASP- 52 - HN PHE 91 20.96 +/- 0.75 0.001% * 0.5249% (0.53 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN PHE 91 18.67 +/- 1.05 0.001% * 0.2064% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 54 22.27 +/- 0.89 0.000% * 0.3304% (0.33 0.02 0.02) = 0.000% HB3 PHE 91 - HN LEU 71 18.64 +/- 0.57 0.001% * 0.0609% (0.06 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 71 25.38 +/- 2.91 0.000% * 0.2254% (0.23 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 54 22.27 +/- 0.68 0.000% * 0.1455% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 54 38.15 +/- 2.77 0.000% * 0.5387% (0.54 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.51, 8.07, 120.60 ppm): 36 chemical-shift based assignments, quality = 0.381, support = 3.63, residual support = 24.9: O HA ASP- 90 - HN PHE 91 2.44 +/- 0.37 73.671% * 65.8349% (0.42 3.49 17.86) = 87.983% kept O HA PHE 91 - HN PHE 91 2.93 +/- 0.03 25.990% * 25.4855% (0.12 4.68 76.42) = 12.015% kept HA ASP- 93 - HN PHE 91 7.30 +/- 0.55 0.107% * 0.5500% (0.61 0.02 1.09) = 0.001% HA SER 45 - HN PHE 91 7.03 +/- 1.19 0.183% * 0.1225% (0.13 0.02 0.02) = 0.000% HA THR 62 - HN PHE 91 10.09 +/- 0.53 0.014% * 0.2894% (0.32 0.02 0.02) = 0.000% HB THR 11 - HN PHE 91 13.06 +/- 0.46 0.003% * 0.5308% (0.59 0.02 0.02) = 0.000% HA PRO 23 - HN LEU 71 10.64 +/- 0.11 0.011% * 0.1080% (0.12 0.02 0.02) = 0.000% HA THR 41 - HN PHE 91 13.01 +/- 0.96 0.003% * 0.3336% (0.37 0.02 0.02) = 0.000% HA THR 62 - HN LEU 71 11.07 +/- 0.22 0.008% * 0.1168% (0.13 0.02 2.20) = 0.000% HA MET 96 - HN PHE 91 15.55 +/- 0.83 0.001% * 0.5391% (0.59 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 71 15.73 +/- 0.39 0.001% * 0.2220% (0.24 0.02 0.02) = 0.000% HA ALA 13 - HN PHE 91 14.97 +/- 0.40 0.002% * 0.1371% (0.15 0.02 0.02) = 0.000% HA MET 96 - HN LEU 71 16.04 +/- 0.61 0.001% * 0.2176% (0.24 0.02 0.02) = 0.000% HA THR 14 - HN PHE 91 18.60 +/- 0.38 0.000% * 0.4771% (0.53 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 54 19.96 +/- 0.35 0.000% * 0.5119% (0.56 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 54 21.95 +/- 0.47 0.000% * 0.4601% (0.51 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 54 19.93 +/- 0.51 0.000% * 0.2582% (0.28 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 54 20.70 +/- 0.26 0.000% * 0.2790% (0.31 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 54 18.68 +/- 0.51 0.000% * 0.1323% (0.15 0.02 0.02) = 0.000% HB THR 11 - HN LEU 71 20.62 +/- 0.27 0.000% * 0.2142% (0.24 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 54 24.31 +/- 0.47 0.000% * 0.5304% (0.58 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 71 17.19 +/- 0.16 0.001% * 0.0553% (0.06 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 54 24.74 +/- 1.67 0.000% * 0.3643% (0.40 0.02 0.02) = 0.000% HA ASP- 90 - HN LEU 71 22.37 +/- 1.02 0.000% * 0.1525% (0.17 0.02 0.02) = 0.000% HA PRO 23 - HN PHE 91 25.65 +/- 0.50 0.000% * 0.2677% (0.30 0.02 0.02) = 0.000% HA LYS+ 20 - HN PHE 91 23.14 +/- 0.51 0.000% * 0.1371% (0.15 0.02 0.02) = 0.000% HA SER 45 - HN LEU 71 19.73 +/- 0.47 0.000% * 0.0494% (0.05 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 54 23.29 +/- 0.40 0.000% * 0.1323% (0.15 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 71 19.52 +/- 1.69 0.000% * 0.0439% (0.05 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 54 29.50 +/- 0.69 0.000% * 0.5199% (0.57 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 54 23.37 +/- 1.94 0.000% * 0.1050% (0.12 0.02 0.02) = 0.000% HA THR 41 - HN LEU 71 24.35 +/- 0.36 0.000% * 0.1346% (0.15 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 54 28.46 +/- 0.34 0.000% * 0.3217% (0.35 0.02 0.02) = 0.000% HA THR 14 - HN LEU 71 26.55 +/- 0.33 0.000% * 0.1925% (0.21 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 54 26.50 +/- 0.23 0.000% * 0.1181% (0.13 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 71 26.26 +/- 0.27 0.000% * 0.0553% (0.06 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 533 (8.06, 8.07, 120.60 ppm): 3 diagonal assignments: HN PHE 91 - HN PHE 91 (0.57) kept HN ASP- 54 - HN ASP- 54 (0.33) kept HN LEU 71 - HN LEU 71 (0.03) kept Peak 534 (2.48, 8.07, 120.60 ppm): 15 chemical-shift based assignments, quality = 0.415, support = 4.17, residual support = 36.4: O HB3 ASP- 54 - HN ASP- 54 3.30 +/- 0.06 83.959% * 56.8914% (0.42 4.22 38.73) = 88.794% kept HB3 ASP- 90 - HN PHE 91 4.43 +/- 0.19 14.718% * 40.9516% (0.34 3.75 17.86) = 11.204% kept HB3 ASP- 63 - HN LEU 71 6.68 +/- 0.24 1.263% * 0.0584% (0.09 0.02 8.47) = 0.001% HB3 ASP- 30 - HN LEU 71 12.12 +/- 0.55 0.036% * 0.0480% (0.08 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 91 14.73 +/- 0.59 0.011% * 0.1446% (0.23 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 18.57 +/- 0.63 0.003% * 0.3429% (0.54 0.02 0.02) = 0.000% QB ASP- 15 - HN PHE 91 18.86 +/- 0.59 0.002% * 0.3556% (0.56 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 54 19.33 +/- 0.26 0.002% * 0.1394% (0.22 0.02 0.02) = 0.000% HB3 ASP- 30 - HN PHE 91 19.58 +/- 0.61 0.002% * 0.1189% (0.19 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 19.57 +/- 0.30 0.002% * 0.1129% (0.18 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 25.31 +/- 2.75 0.001% * 0.2103% (0.33 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 91 25.88 +/- 1.39 0.000% * 0.2798% (0.44 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 54 23.71 +/- 0.39 0.001% * 0.1147% (0.18 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 23.83 +/- 1.67 0.001% * 0.0880% (0.14 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.35 +/- 0.38 0.000% * 0.1435% (0.23 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 535 (7.20, 8.07, 120.60 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 4.89, residual support = 76.4: QD PHE 91 - HN PHE 91 3.01 +/- 0.93 99.975% * 97.4365% (0.32 4.89 76.42) = 100.000% kept QD PHE 91 - HN LEU 71 15.49 +/- 0.84 0.020% * 0.1607% (0.13 0.02 0.02) = 0.000% QD PHE 91 - HN ASP- 54 19.50 +/- 0.56 0.004% * 0.3840% (0.31 0.02 0.02) = 0.000% HD1 TRP 117 - HN LEU 71 62.17 +/-14.02 0.000% * 0.3027% (0.24 0.02 0.02) = 0.000% HD1 TRP 117 - HN ASP- 54 68.26 +/-17.62 0.000% * 0.7234% (0.58 0.02 0.02) = 0.000% HD1 TRP 117 - HN PHE 91 62.56 +/-10.59 0.000% * 0.7502% (0.60 0.02 0.02) = 0.000% HH2 TRP 117 - HN ASP- 54 70.50 +/-17.15 0.000% * 0.0988% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN LEU 71 64.55 +/-13.02 0.000% * 0.0413% (0.03 0.02 0.02) = 0.000% HH2 TRP 117 - HN PHE 91 64.93 +/-10.68 0.000% * 0.1024% (0.08 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 536 (8.26, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.254, support = 8.71, residual support = 52.4: T HN ASP- 70 - HN LEU 71 2.33 +/- 0.02 51.582% * 37.1762% (0.24 9.91 72.86) = 59.869% kept T HN ASP- 55 - HN ASP- 54 2.44 +/- 0.08 40.169% * 25.7452% (0.22 7.50 22.86) = 32.288% kept HN ASP- 90 - HN PHE 91 3.90 +/- 0.70 6.981% * 35.9707% (0.51 4.54 17.86) = 7.840% kept HN ASP- 52 - HN ASP- 54 4.39 +/- 0.23 1.266% * 0.0820% (0.26 0.02 0.02) = 0.003% T HN ASP- 70 - HN ASP- 54 18.50 +/- 0.31 0.000% * 0.1793% (0.57 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 14.63 +/- 0.19 0.001% * 0.0343% (0.11 0.02 0.02) = 0.000% HN ASP- 52 - HN PHE 91 19.51 +/- 0.83 0.000% * 0.0850% (0.27 0.02 0.02) = 0.000% HN SER 103 - HN PHE 91 26.24 +/- 5.89 0.000% * 0.0527% (0.17 0.02 0.02) = 0.000% T HN ASP- 70 - HN PHE 91 22.49 +/- 0.55 0.000% * 0.1859% (0.59 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 23.62 +/- 2.31 0.000% * 0.1528% (0.49 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 17.79 +/- 0.25 0.000% * 0.0287% (0.09 0.02 0.02) = 0.000% T HN ASP- 55 - HN PHE 91 22.41 +/- 0.86 0.000% * 0.0712% (0.23 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 22.62 +/- 1.68 0.000% * 0.0639% (0.20 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 29.54 +/- 3.14 0.000% * 0.0213% (0.07 0.02 0.02) = 0.000% HN THR 111 - HN PHE 91 45.86 +/- 8.31 0.000% * 0.0422% (0.13 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 41.30 +/- 4.22 0.000% * 0.0508% (0.16 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 55.35 +/-11.37 0.000% * 0.0407% (0.13 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 46.99 +/- 8.56 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.80, 8.07, 120.60 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 0.02, residual support = 0.02: HA GLN 49 - HN PHE 91 11.24 +/- 0.73 48.634% * 42.2323% (0.54 0.02 0.02) = 62.186% kept HA GLN 49 - HN ASP- 54 13.52 +/- 0.18 15.773% * 40.7249% (0.52 0.02 0.02) = 19.448% kept HA GLN 49 - HN LEU 71 11.82 +/- 0.27 35.593% * 17.0428% (0.22 0.02 0.02) = 18.366% kept Distance limit 5.50 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 27 chemical-shift based assignments, quality = 0.214, support = 7.83, residual support = 222.4: QD1 LEU 71 - HN LEU 71 3.20 +/- 0.10 64.847% * 43.0611% (0.20 7.89 222.36) = 60.805% kept O HB3 LEU 71 - HN LEU 71 3.56 +/- 0.01 34.363% * 52.3751% (0.24 7.75 222.36) = 39.191% kept QB ARG+ 78 - HN ASP- 54 7.20 +/- 0.26 0.512% * 0.2826% (0.51 0.02 0.02) = 0.003% HB2 LEU 61 - HN LEU 71 8.39 +/- 0.28 0.201% * 0.0210% (0.04 0.02 0.29) = 0.000% QD1 LEU 71 - HN PHE 91 14.55 +/- 0.44 0.007% * 0.2706% (0.49 0.02 0.02) = 0.000% QD1 LEU 71 - HN ASP- 54 15.13 +/- 0.22 0.006% * 0.2609% (0.47 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 15.80 +/- 0.30 0.005% * 0.3230% (0.58 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 71 13.65 +/- 0.11 0.011% * 0.1183% (0.21 0.02 0.02) = 0.000% HB2 LEU 61 - HN PHE 91 12.11 +/- 0.53 0.023% * 0.0521% (0.09 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 91 16.97 +/- 0.60 0.003% * 0.3349% (0.60 0.02 0.02) = 0.000% QB ARG+ 78 - HN PHE 91 16.73 +/- 0.62 0.003% * 0.2931% (0.53 0.02 0.02) = 0.000% HB2 LEU 37 - HN PHE 91 19.05 +/- 0.65 0.001% * 0.3261% (0.59 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 16.69 +/- 0.29 0.003% * 0.1361% (0.24 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 91 19.65 +/- 0.91 0.001% * 0.3371% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN PHE 91 17.60 +/- 1.12 0.003% * 0.0752% (0.13 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 16.77 +/- 0.36 0.003% * 0.0503% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 24.83 +/- 0.29 0.000% * 0.3251% (0.58 0.02 0.02) = 0.000% HG LEU 37 - HN PHE 91 18.88 +/- 0.92 0.002% * 0.0592% (0.11 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 22.08 +/- 0.54 0.001% * 0.1316% (0.24 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 17.71 +/- 0.99 0.002% * 0.0304% (0.05 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 27.42 +/- 0.69 0.000% * 0.3145% (0.56 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 91 37.04 +/- 7.21 0.000% * 0.2822% (0.51 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 20.92 +/- 0.63 0.001% * 0.0239% (0.04 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 54 25.70 +/- 0.92 0.000% * 0.0571% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 54 27.36 +/- 0.64 0.000% * 0.0725% (0.13 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 38.43 +/- 6.37 0.000% * 0.1139% (0.20 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 46.57 +/- 9.03 0.000% * 0.2722% (0.49 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 539 (1.94, 8.07, 120.60 ppm): 21 chemical-shift based assignments, quality = 0.236, support = 7.52, residual support = 222.4: O HB2 LEU 71 - HN LEU 71 2.41 +/- 0.08 98.018% * 94.9194% (0.24 7.52 222.36) = 99.996% kept HB3 GLN 56 - HN ASP- 54 4.67 +/- 0.24 1.931% * 0.1739% (0.16 0.02 5.78) = 0.004% HB2 MET 46 - HN PHE 91 9.61 +/- 0.93 0.030% * 0.4195% (0.39 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 10.87 +/- 0.18 0.012% * 0.0893% (0.08 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 15.97 +/- 0.27 0.001% * 0.6034% (0.56 0.02 0.02) = 0.000% HB3 GLU- 36 - HN PHE 91 14.85 +/- 0.78 0.002% * 0.2212% (0.21 0.02 0.02) = 0.000% HB2 LEU 71 - HN PHE 91 18.40 +/- 0.61 0.001% * 0.6258% (0.59 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 17.72 +/- 1.24 0.001% * 0.4540% (0.42 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 16.88 +/- 1.09 0.001% * 0.1693% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN PHE 91 17.04 +/- 0.95 0.001% * 0.1136% (0.11 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 16.34 +/- 0.65 0.001% * 0.0728% (0.07 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 22.73 +/- 0.83 0.000% * 0.4045% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LEU 71 15.88 +/- 0.38 0.001% * 0.0458% (0.04 0.02 0.02) = 0.000% HB3 GLN 56 - HN PHE 91 20.69 +/- 1.17 0.000% * 0.1803% (0.17 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 20.67 +/- 0.36 0.000% * 0.1900% (0.18 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 18.42 +/- 0.31 0.001% * 0.0893% (0.08 0.02 0.02) = 0.000% HB3 GLU- 19 - HN PHE 91 25.33 +/- 0.38 0.000% * 0.4709% (0.44 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 22.39 +/- 0.42 0.000% * 0.2133% (0.20 0.02 0.02) = 0.000% HG3 PRO 23 - HN PHE 91 24.09 +/- 0.51 0.000% * 0.2212% (0.21 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 25.35 +/- 0.25 0.000% * 0.2133% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN ASP- 54 25.92 +/- 0.57 0.000% * 0.1095% (0.10 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 540 (8.48, 8.07, 120.60 ppm): 12 chemical-shift based assignments, quality = 0.204, support = 4.21, residual support = 45.0: HN LEU 68 - HN LEU 71 4.38 +/- 0.04 89.117% * 91.9785% (0.20 4.22 45.01) = 99.924% kept HN GLU- 89 - HN PHE 91 6.61 +/- 0.73 9.806% * 0.5319% (0.25 0.02 0.20) = 0.064% HN GLU- 60 - HN PHE 91 10.49 +/- 1.06 0.625% * 1.1223% (0.53 0.02 6.74) = 0.009% HN ASN 12 - HN PHE 91 11.86 +/- 0.34 0.229% * 0.8370% (0.39 0.02 0.02) = 0.002% HN GLU- 60 - HN LEU 71 13.08 +/- 0.26 0.127% * 0.4529% (0.21 0.02 0.02) = 0.001% HN GLU- 60 - HN ASP- 54 15.49 +/- 0.31 0.046% * 1.0822% (0.51 0.02 0.02) = 0.001% HN LEU 68 - HN ASP- 54 18.95 +/- 0.38 0.014% * 1.0421% (0.49 0.02 0.02) = 0.000% HN ASN 12 - HN ASP- 54 19.07 +/- 0.52 0.013% * 0.8071% (0.38 0.02 0.02) = 0.000% HN LEU 68 - HN PHE 91 21.25 +/- 0.49 0.007% * 1.0807% (0.51 0.02 0.02) = 0.000% HN GLU- 89 - HN ASP- 54 22.90 +/- 1.17 0.005% * 0.5129% (0.24 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 71 21.49 +/- 0.33 0.006% * 0.3378% (0.16 0.02 0.02) = 0.000% HN GLU- 89 - HN LEU 71 24.06 +/- 0.42 0.003% * 0.2146% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 541 (4.33, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.767, support = 0.972, residual support = 0.966: HA LYS+ 69 - HN VAL 73 4.00 +/- 0.21 97.502% * 89.1104% (0.77 0.97 0.97) = 99.942% kept HA ASP- 75 - HN VAL 73 7.82 +/- 0.48 1.845% * 2.1745% (0.91 0.02 0.02) = 0.046% HA LYS+ 66 - HN VAL 73 10.13 +/- 0.14 0.388% * 1.6767% (0.70 0.02 0.02) = 0.007% HA ASN 29 - HN VAL 73 13.44 +/- 0.36 0.073% * 1.5070% (0.63 0.02 0.02) = 0.001% HA SER 95 - HN VAL 73 14.89 +/- 0.56 0.040% * 1.9676% (0.82 0.02 0.02) = 0.001% HA ALA 65 - HN VAL 73 12.60 +/- 0.23 0.106% * 0.6772% (0.28 0.02 0.02) = 0.001% HA ASP- 55 - HN VAL 73 15.10 +/- 0.15 0.036% * 1.9031% (0.80 0.02 0.02) = 0.001% HA VAL 82 - HN VAL 73 18.64 +/- 0.24 0.010% * 0.9836% (0.41 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.736, support = 3.62, residual support = 72.6: O HB VAL 73 - HN VAL 73 2.25 +/- 0.12 99.680% * 96.7245% (0.74 3.62 72.59) = 99.999% kept QD LYS+ 66 - HN VAL 73 6.15 +/- 0.17 0.259% * 0.3513% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 73 8.17 +/- 0.33 0.050% * 0.1868% (0.26 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 73 12.15 +/- 0.42 0.004% * 0.3250% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN VAL 73 14.11 +/- 0.46 0.002% * 0.3513% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN VAL 73 15.47 +/- 0.63 0.001% * 0.4049% (0.56 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN VAL 73 16.50 +/- 0.83 0.001% * 0.2277% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN VAL 73 18.72 +/- 0.78 0.000% * 0.5102% (0.70 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 73 14.69 +/- 0.32 0.001% * 0.1030% (0.14 0.02 0.02) = 0.000% QD LYS+ 92 - HN VAL 73 17.95 +/- 2.69 0.001% * 0.1486% (0.20 0.02 0.02) = 0.000% HB3 LEU 37 - HN VAL 73 21.87 +/- 0.87 0.000% * 0.5346% (0.74 0.02 0.02) = 0.000% QD LYS+ 120 - HN VAL 73 63.23 +/-16.21 0.000% * 0.1321% (0.18 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 543 (7.68, 7.70, 120.47 ppm): 1 diagonal assignment: HN VAL 73 - HN VAL 73 (0.74) kept Peak 544 (0.90, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 3.89, residual support = 72.6: QG1 VAL 73 - HN VAL 73 2.62 +/- 0.24 99.265% * 97.0539% (0.63 3.89 72.59) = 99.999% kept QD1 LEU 7 - HN VAL 73 6.24 +/- 0.48 0.720% * 0.1271% (0.16 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 73 13.64 +/- 0.29 0.006% * 0.6207% (0.79 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 73 15.13 +/- 0.26 0.003% * 0.6293% (0.80 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 73 15.27 +/- 0.48 0.003% * 0.4984% (0.63 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 73 16.95 +/- 2.33 0.002% * 0.4984% (0.63 0.02 0.02) = 0.000% QD1 LEU 37 - HN VAL 73 17.53 +/- 0.55 0.001% * 0.1615% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 73 46.68 +/- 9.98 0.000% * 0.4107% (0.52 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 4.28, residual support = 72.4: QG2 VAL 73 - HN VAL 73 3.64 +/- 0.05 73.513% * 94.1813% (0.23 4.29 72.59) = 99.765% kept QD1 LEU 61 - HN VAL 73 4.66 +/- 0.68 21.445% * 0.6003% (0.31 0.02 0.02) = 0.186% QD1 ILE 79 - HN VAL 73 5.95 +/- 0.16 3.911% * 0.4893% (0.26 0.02 0.02) = 0.028% QG2 ILE 48 - HN VAL 73 7.61 +/- 0.27 0.896% * 1.4700% (0.77 0.02 0.02) = 0.019% QD2 LEU 35 - HN VAL 73 11.91 +/- 0.26 0.060% * 1.5783% (0.82 0.02 0.02) = 0.001% QG2 VAL 4 - HN VAL 73 10.95 +/- 0.23 0.100% * 0.4893% (0.26 0.02 0.02) = 0.001% QD1 LEU 57 - HN VAL 73 12.42 +/- 0.63 0.049% * 0.4893% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 73 13.64 +/- 0.29 0.027% * 0.7022% (0.37 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 546 (3.47, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.798, support = 3.85, residual support = 18.8: O HA2 GLY 72 - HN VAL 73 3.14 +/- 0.15 100.000% *100.0000% (0.80 3.85 18.83) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 547 (1.13, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 5.03, residual support = 26.6: HB3 LEU 68 - HN VAL 73 3.91 +/- 0.60 99.481% * 97.8385% (0.90 5.03 26.64) = 99.998% kept QG2 THR 2 - HN VAL 73 12.25 +/- 0.25 0.143% * 0.3960% (0.92 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN VAL 73 12.56 +/- 0.44 0.129% * 0.3890% (0.90 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN VAL 73 13.23 +/- 0.24 0.087% * 0.3754% (0.87 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 73 13.64 +/- 0.29 0.075% * 0.3449% (0.80 0.02 0.02) = 0.000% QG2 THR 14 - HN VAL 73 17.52 +/- 0.38 0.017% * 0.3969% (0.92 0.02 0.02) = 0.000% QG2 THR 11 - HN VAL 73 15.15 +/- 0.18 0.040% * 0.1103% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN VAL 73 16.04 +/- 0.23 0.028% * 0.1490% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 3.95, residual support = 72.6: O HA VAL 73 - HN VAL 73 2.87 +/- 0.04 100.000% * 99.8434% (0.92 3.95 72.59) = 100.000% kept HB2 PHE 16 - HN VAL 73 23.09 +/- 0.41 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 549 (6.45, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.703, support = 4.08, residual support = 34.9: QE TYR 5 - HN VAL 73 3.88 +/- 0.23 100.000% *100.0000% (0.70 4.08 34.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 3.85, residual support = 18.8: O HA1 GLY 72 - HN VAL 73 3.50 +/- 0.10 99.990% * 98.8156% (0.91 3.85 18.83) = 100.000% kept HA LYS+ 34 - HN VAL 73 16.90 +/- 0.21 0.008% * 0.2324% (0.41 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 73 20.96 +/- 0.53 0.002% * 0.0908% (0.16 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 73 66.45 +/-16.62 0.000% * 0.3962% (0.70 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 73 57.82 +/-12.64 0.000% * 0.4650% (0.82 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.94, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 2.54, residual support = 4.8: HB2 LEU 71 - HN VAL 73 2.94 +/- 0.19 99.834% * 98.0044% (0.92 2.54 4.80) = 100.000% kept HB2 LYS+ 66 - HN VAL 73 9.43 +/- 0.29 0.103% * 0.1190% (0.14 0.02 0.02) = 0.000% HG3 PRO 23 - HN VAL 73 11.23 +/- 0.21 0.035% * 0.1717% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 73 13.40 +/- 0.73 0.012% * 0.3171% (0.38 0.02 0.02) = 0.000% HB3 GLU- 19 - HN VAL 73 17.93 +/- 0.48 0.002% * 0.6690% (0.80 0.02 0.02) = 0.000% HB2 MET 46 - HN VAL 73 16.46 +/- 1.10 0.004% * 0.3754% (0.45 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 73 14.87 +/- 1.54 0.008% * 0.1717% (0.20 0.02 0.02) = 0.000% HB3 GLU- 36 - HN VAL 73 18.13 +/- 0.26 0.002% * 0.1717% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.76, 7.70, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 1.98, residual support = 4.8: HB3 LEU 71 - HN VAL 73 3.93 +/- 0.30 65.857% * 35.4452% (0.67 1.73 4.80) = 53.758% kept QD1 LEU 71 - HN VAL 73 4.43 +/- 0.15 32.406% * 61.9466% (0.89 2.27 4.80) = 46.231% kept HB2 LEU 61 - HN VAL 73 8.21 +/- 0.32 0.779% * 0.3431% (0.56 0.02 0.02) = 0.006% HB3 LYS+ 66 - HN VAL 73 9.00 +/- 0.21 0.453% * 0.2123% (0.35 0.02 0.02) = 0.002% QB ARG+ 78 - HN VAL 73 10.66 +/- 0.07 0.169% * 0.5222% (0.85 0.02 0.02) = 0.002% QB GLU- 3 - HN VAL 73 9.72 +/- 0.26 0.302% * 0.0991% (0.16 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN VAL 73 16.42 +/- 0.24 0.013% * 0.3886% (0.63 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN VAL 73 15.50 +/- 0.41 0.018% * 0.2325% (0.38 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 73 21.40 +/- 0.52 0.003% * 0.2753% (0.45 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 73 39.18 +/- 7.04 0.000% * 0.5351% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 553 (2.20, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.731, support = 4.23, residual support = 26.6: HB2 LEU 68 - HN VAL 73 4.22 +/- 0.72 75.433% * 41.4574% (0.70 3.98 26.64) = 70.511% kept HG LEU 68 - HN VAL 73 5.51 +/- 0.73 23.023% * 56.7936% (0.80 4.81 26.64) = 29.482% kept HB2 MET 26 - HN VAL 73 9.88 +/- 0.86 0.798% * 0.2362% (0.80 0.02 0.02) = 0.004% HG2 GLU- 3 - HN VAL 73 10.49 +/- 0.26 0.388% * 0.2514% (0.85 0.02 0.02) = 0.002% HG2 PRO 23 - HN VAL 73 12.52 +/- 0.21 0.136% * 0.1221% (0.41 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 73 12.52 +/- 0.64 0.150% * 0.0679% (0.23 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 73 17.74 +/- 0.55 0.017% * 0.2362% (0.80 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 73 17.95 +/- 0.75 0.018% * 0.2081% (0.70 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 73 19.96 +/- 1.77 0.012% * 0.1542% (0.52 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 73 20.78 +/- 0.25 0.006% * 0.2362% (0.80 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 73 24.95 +/- 3.18 0.005% * 0.1762% (0.59 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 73 18.51 +/- 0.29 0.013% * 0.0606% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 554 (3.87, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.825, support = 3.66, residual support = 26.6: HA LEU 68 - HN VAL 73 3.40 +/- 0.18 99.417% * 96.0158% (0.82 3.66 26.64) = 99.997% kept HB3 SER 67 - HN VAL 73 8.42 +/- 0.65 0.516% * 0.5649% (0.89 0.02 0.02) = 0.003% QB SER 95 - HN VAL 73 12.08 +/- 0.33 0.051% * 0.5537% (0.87 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 73 16.98 +/- 0.20 0.007% * 0.2197% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN VAL 73 20.78 +/- 0.26 0.002% * 0.5737% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 73 21.95 +/- 0.43 0.001% * 0.5249% (0.82 0.02 0.02) = 0.000% HB THR 41 - HN VAL 73 22.34 +/- 0.43 0.001% * 0.5537% (0.87 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 73 20.73 +/- 0.31 0.002% * 0.1807% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HN VAL 73 21.64 +/- 0.54 0.002% * 0.1303% (0.20 0.02 0.02) = 0.000% QB SER 103 - HN VAL 73 28.15 +/- 3.45 0.001% * 0.1025% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 73 43.01 +/- 6.72 0.000% * 0.5801% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.53, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.56, residual support = 69.7: O HA SER 45 - HN MET 46 2.85 +/- 0.08 99.188% * 97.9065% (0.97 5.56 69.65) = 99.998% kept HA THR 41 - HN MET 46 8.22 +/- 0.28 0.182% * 0.3271% (0.90 0.02 24.24) = 0.001% HA ASP- 93 - HN MET 46 7.53 +/- 0.87 0.411% * 0.1244% (0.34 0.02 0.02) = 0.001% HA PHE 91 - HN MET 46 9.24 +/- 1.14 0.127% * 0.3450% (0.95 0.02 0.02) = 0.000% HB THR 11 - HN MET 46 10.48 +/- 0.14 0.041% * 0.1775% (0.49 0.02 0.02) = 0.000% HA MET 96 - HN MET 46 11.99 +/- 1.60 0.030% * 0.0909% (0.25 0.02 0.02) = 0.000% HA TYR 100 - HN MET 46 16.42 +/- 3.84 0.013% * 0.2065% (0.57 0.02 0.02) = 0.000% HB THR 10 - HN MET 46 14.59 +/- 0.22 0.006% * 0.1126% (0.31 0.02 0.02) = 0.000% HA LYS+ 20 - HN MET 46 17.86 +/- 0.30 0.002% * 0.3575% (0.98 0.02 0.02) = 0.000% HA PRO 23 - HN MET 46 20.23 +/- 0.42 0.001% * 0.3520% (0.97 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.97, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 7.25, residual support = 119.5: O HB2 MET 46 - HN MET 46 2.97 +/- 0.35 99.308% * 97.9609% (0.57 7.25 119.47) = 99.997% kept HB3 GLU- 36 - HN MET 46 7.28 +/- 0.40 0.537% * 0.4141% (0.87 0.02 0.02) = 0.002% HB2 LYS+ 33 - HN MET 46 9.31 +/- 0.83 0.140% * 0.4731% (0.99 0.02 0.02) = 0.001% HG3 PRO 23 - HN MET 46 17.96 +/- 0.55 0.002% * 0.4141% (0.87 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 46 15.67 +/- 0.53 0.006% * 0.1628% (0.34 0.02 0.02) = 0.000% QG MET 102 - HN MET 46 18.85 +/- 4.68 0.005% * 0.0737% (0.15 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 46 21.84 +/- 0.44 0.001% * 0.3822% (0.80 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 46 21.12 +/- 0.27 0.001% * 0.1190% (0.25 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 7.31, residual support = 119.5: O HA MET 46 - HN MET 46 2.92 +/- 0.00 99.969% * 99.8659% (0.57 7.31 119.47) = 100.000% kept HA THR 11 - HN MET 46 11.22 +/- 0.19 0.031% * 0.1341% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.81, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.25, residual support = 119.5: O HB3 MET 46 - HN MET 46 2.63 +/- 0.30 99.314% * 99.2396% (0.98 7.25 119.47) = 99.999% kept HG2 LYS+ 32 - HN MET 46 6.63 +/- 0.49 0.485% * 0.1252% (0.45 0.02 5.31) = 0.001% HB2 LEU 35 - HN MET 46 8.15 +/- 0.38 0.149% * 0.2423% (0.87 0.02 0.02) = 0.000% HG LEU 35 - HN MET 46 9.75 +/- 0.34 0.049% * 0.2423% (0.87 0.02 0.02) = 0.000% HB2 LEU 50 - HN MET 46 15.54 +/- 0.20 0.003% * 0.0953% (0.34 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 46 22.06 +/- 0.39 0.000% * 0.0553% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 560 (7.78, 7.25, 120.33 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 9.37, residual support = 69.7: T HN SER 45 - HN MET 46 2.68 +/- 0.24 99.725% * 99.6465% (0.95 9.37 69.65) = 99.999% kept HN GLU- 36 - HN MET 46 7.56 +/- 0.30 0.223% * 0.2171% (0.97 0.02 0.02) = 0.000% HN LEU 37 - HN MET 46 9.60 +/- 0.30 0.052% * 0.1364% (0.61 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 561 (7.24, 7.25, 120.33 ppm): 1 diagonal assignment: HN MET 46 - HN MET 46 (0.95) kept Peak 562 (3.88, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 6.06, residual support = 69.6: HB3 SER 45 - HN MET 46 4.52 +/- 0.13 89.141% * 97.9230% (0.98 6.06 69.65) = 99.973% kept HB THR 41 - HN MET 46 7.45 +/- 0.32 4.587% * 0.2001% (0.61 0.02 24.24) = 0.011% HA LYS+ 33 - HN MET 46 7.84 +/- 0.47 3.507% * 0.2521% (0.76 0.02 0.02) = 0.010% QB SER 95 - HN MET 46 8.93 +/- 0.77 1.715% * 0.2001% (0.61 0.02 0.02) = 0.004% HA VAL 39 - HN MET 46 10.43 +/- 0.29 0.597% * 0.2266% (0.69 0.02 0.02) = 0.002% HA VAL 38 - HN MET 46 12.81 +/- 0.28 0.173% * 0.2266% (0.69 0.02 0.02) = 0.000% HA LEU 68 - HN MET 46 15.92 +/- 0.40 0.047% * 0.3233% (0.98 0.02 0.02) = 0.000% HB3 SER 27 - HN MET 46 12.43 +/- 0.54 0.214% * 0.0578% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 46 19.01 +/- 0.47 0.016% * 0.3045% (0.92 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 46 34.40 +/- 6.62 0.001% * 0.2861% (0.87 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.64, residual support = 119.5: HG2 MET 46 - HN MET 46 4.46 +/- 0.10 94.169% * 98.9573% (0.84 6.64 119.47) = 99.990% kept HG3 GLU- 36 - HN MET 46 7.42 +/- 0.39 4.716% * 0.1101% (0.31 0.02 0.02) = 0.006% QG GLU- 94 - HN MET 46 10.80 +/- 1.24 0.617% * 0.3443% (0.97 0.02 0.02) = 0.002% HG2 GLN 49 - HN MET 46 10.91 +/- 0.77 0.482% * 0.3293% (0.92 0.02 0.02) = 0.002% HG2 PRO 23 - HN MET 46 19.01 +/- 0.56 0.016% * 0.2590% (0.73 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.13, residual support = 24.6: HA VAL 43 - HN MET 46 3.71 +/- 0.22 99.974% * 99.7362% (0.61 5.13 24.59) = 100.000% kept HA2 GLY 59 - HN MET 46 14.97 +/- 0.51 0.026% * 0.2638% (0.41 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 565 (0.85, 7.25, 120.33 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 8.89, residual support = 56.6: QG2 VAL 84 - HN MET 46 3.02 +/- 0.20 74.041% * 61.2279% (0.84 9.70 56.57) = 82.791% kept QG1 VAL 84 - HN MET 46 3.83 +/- 0.53 25.039% * 37.6281% (1.00 4.99 56.57) = 17.207% kept QG2 VAL 39 - HN MET 46 6.74 +/- 0.26 0.629% * 0.1481% (0.98 0.02 0.02) = 0.002% QG2 ILE 79 - HN MET 46 9.09 +/- 0.14 0.102% * 0.1210% (0.80 0.02 0.02) = 0.000% QG2 ILE 9 - HN MET 46 10.21 +/- 0.18 0.050% * 0.1497% (0.99 0.02 0.02) = 0.000% QD2 LEU 37 - HN MET 46 10.14 +/- 0.96 0.059% * 0.1210% (0.80 0.02 0.02) = 0.000% QD1 ILE 9 - HN MET 46 11.15 +/- 0.20 0.030% * 0.1507% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 46 12.12 +/- 0.30 0.018% * 0.1091% (0.72 0.02 0.02) = 0.000% QD1 LEU 68 - HN MET 46 13.16 +/- 0.40 0.011% * 0.1310% (0.87 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 46 14.36 +/- 0.15 0.006% * 0.0735% (0.49 0.02 0.02) = 0.000% QD1 LEU 7 - HN MET 46 13.48 +/- 0.65 0.010% * 0.0420% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HN MET 46 15.62 +/- 0.43 0.004% * 0.0977% (0.65 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 566 (0.98, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.926, support = 4.65, residual support = 24.4: QG2 THR 41 - HN MET 46 4.24 +/- 0.25 52.958% * 53.0899% (1.00 4.50 24.24) = 63.935% kept QG2 VAL 43 - HN MET 46 4.61 +/- 0.36 34.105% * 46.4651% (0.80 4.91 24.59) = 36.036% kept QG1 VAL 43 - HN MET 46 5.36 +/- 0.21 12.690% * 0.0972% (0.41 0.02 24.59) = 0.028% QG2 THR 10 - HN MET 46 12.12 +/- 0.30 0.095% * 0.2334% (0.99 0.02 0.02) = 0.001% QG1 VAL 38 - HN MET 46 11.26 +/- 0.31 0.147% * 0.0730% (0.31 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 46 25.50 +/- 5.71 0.003% * 0.0414% (0.18 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.8, residual support = 74.2: T HN ARG+ 47 - HN MET 46 4.48 +/- 0.05 100.000% *100.0000% (0.95 6.80 74.24) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.09, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.56, residual support = 69.7: HB2 SER 45 - HN MET 46 4.32 +/- 0.06 99.680% * 98.1988% (0.61 5.56 69.65) = 100.000% kept HA LYS+ 34 - HN MET 46 11.40 +/- 0.35 0.301% * 0.0898% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 46 19.51 +/- 0.47 0.012% * 0.5220% (0.90 0.02 0.02) = 0.000% HA THR 106 - HN MET 46 29.01 +/- 6.77 0.004% * 0.5049% (0.87 0.02 0.02) = 0.000% HB THR 106 - HN MET 46 29.64 +/- 6.70 0.003% * 0.1796% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 46 64.86 +/-11.73 0.000% * 0.5049% (0.87 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 569 (4.83, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 0.02, residual support = 0.02: HA GLN 49 - HN MET 46 11.33 +/- 0.16 52.202% * 16.7553% (0.34 0.02 0.02) = 42.773% kept HA ASN 12 - HN MET 46 14.18 +/- 0.27 13.658% * 46.4657% (0.95 0.02 0.02) = 31.035% kept HA THR 10 - HN MET 46 14.72 +/- 0.15 10.885% * 25.8432% (0.53 0.02 0.02) = 13.756% kept HA ILE 79 - HN MET 46 12.97 +/- 0.16 23.256% * 10.9359% (0.22 0.02 0.02) = 12.437% kept Distance limit 5.50 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.41, residual support = 20.5: T HN ASP- 44 - HN MET 46 4.49 +/- 0.18 98.569% * 99.5019% (0.90 6.41 20.51) = 99.997% kept HN LYS+ 92 - HN MET 46 9.39 +/- 0.89 1.420% * 0.1960% (0.57 0.02 0.02) = 0.003% HN ALA 24 - HN MET 46 20.95 +/- 0.40 0.010% * 0.0863% (0.25 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 46 35.09 +/- 6.89 0.001% * 0.1552% (0.45 0.02 0.02) = 0.000% HN VAL 114 - HN MET 46 48.38 +/- 8.68 0.000% * 0.0606% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.94, 8.09, 120.34 ppm): 21 chemical-shift based assignments, quality = 0.912, support = 7.52, residual support = 222.4: O HB2 LEU 71 - HN LEU 71 2.41 +/- 0.08 97.951% * 98.4871% (0.91 7.52 222.36) = 99.999% kept HB3 GLN 56 - HN ASP- 54 4.67 +/- 0.24 1.929% * 0.0661% (0.23 0.02 5.78) = 0.001% HB3 GLU- 19 - HN GLU- 8 8.08 +/- 0.74 0.082% * 0.0475% (0.17 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 10.87 +/- 0.18 0.012% * 0.0735% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 8 12.42 +/- 0.22 0.005% * 0.0589% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 15.97 +/- 0.27 0.001% * 0.1920% (0.67 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 71 13.37 +/- 1.42 0.005% * 0.0463% (0.16 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 16.88 +/- 1.09 0.001% * 0.1497% (0.52 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 17.72 +/- 1.24 0.001% * 0.1551% (0.54 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 16.34 +/- 0.65 0.001% * 0.0902% (0.31 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 8 13.00 +/- 0.42 0.004% * 0.0203% (0.07 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 8 14.54 +/- 0.86 0.002% * 0.0336% (0.12 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 20.67 +/- 0.36 0.000% * 0.2117% (0.74 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 8 14.14 +/- 0.15 0.002% * 0.0165% (0.06 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 18.42 +/- 0.31 0.001% * 0.0735% (0.26 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 8 15.33 +/- 0.21 0.002% * 0.0165% (0.06 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 22.73 +/- 0.83 0.000% * 0.1097% (0.38 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 22.39 +/- 0.42 0.000% * 0.0539% (0.19 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 54 22.80 +/- 1.67 0.000% * 0.0339% (0.12 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 25.35 +/- 0.25 0.000% * 0.0539% (0.19 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 8 19.83 +/- 1.25 0.000% * 0.0104% (0.04 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.76, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.882, support = 7.84, residual support = 222.3: QD1 LEU 71 - HN LEU 71 3.20 +/- 0.10 52.378% * 53.2208% (0.92 7.89 222.36) = 68.980% kept O HB3 LEU 71 - HN LEU 71 3.56 +/- 0.01 27.620% * 45.3634% (0.80 7.75 222.36) = 31.004% kept QB ARG+ 78 - HN GLU- 8 3.88 +/- 0.18 16.945% * 0.0300% (0.20 0.02 8.47) = 0.013% HB3 LYS+ 66 - HN LEU 71 5.41 +/- 0.16 2.274% * 0.0336% (0.23 0.02 50.63) = 0.002% QB ARG+ 78 - HN ASP- 54 7.20 +/- 0.26 0.413% * 0.0980% (0.67 0.02 0.02) = 0.001% HB2 LEU 61 - HN LEU 71 8.39 +/- 0.28 0.162% * 0.0605% (0.41 0.02 0.29) = 0.000% QB ARG+ 78 - HN LEU 71 13.65 +/- 0.11 0.009% * 0.1338% (0.91 0.02 0.02) = 0.000% QD1 LEU 71 - HN GLU- 8 10.95 +/- 0.22 0.033% * 0.0303% (0.21 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 8 8.97 +/- 0.23 0.109% * 0.0084% (0.06 0.02 1.86) = 0.000% QD1 LEU 71 - HN ASP- 54 15.13 +/- 0.22 0.005% * 0.0989% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLU- 8 12.72 +/- 0.23 0.013% * 0.0263% (0.18 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 15.80 +/- 0.30 0.004% * 0.0858% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 16.69 +/- 0.29 0.003% * 0.1127% (0.77 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 8 12.59 +/- 0.36 0.014% * 0.0136% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLU- 8 14.10 +/- 0.20 0.007% * 0.0253% (0.17 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 16.77 +/- 0.36 0.003% * 0.0443% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LEU 71 17.29 +/- 0.40 0.002% * 0.0375% (0.26 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLU- 8 16.48 +/- 0.65 0.003% * 0.0196% (0.13 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 22.08 +/- 0.54 0.000% * 0.0873% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 54 20.24 +/- 0.50 0.001% * 0.0275% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 24.83 +/- 0.29 0.000% * 0.0826% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 54 22.24 +/- 0.29 0.000% * 0.0247% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 8 18.95 +/- 0.21 0.001% * 0.0076% (0.05 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 27.42 +/- 0.69 0.000% * 0.0640% (0.44 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 38.43 +/- 6.37 0.000% * 0.1346% (0.92 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLU- 8 37.92 +/- 9.46 0.000% * 0.0302% (0.21 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 46.57 +/- 9.03 0.000% * 0.0986% (0.67 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.29, 8.09, 120.34 ppm): 24 chemical-shift based assignments, quality = 0.25, support = 0.0196, residual support = 18.4: HA ASP- 55 - HN ASP- 54 4.61 +/- 0.07 94.938% * 1.4346% (0.12 0.02 22.86) = 80.466% kept HB2 SER 27 - HN LEU 71 8.40 +/- 0.36 2.738% * 10.7901% (0.89 0.02 0.02) = 17.457% kept HB THR 62 - HN LEU 71 12.75 +/- 0.18 0.215% * 5.8824% (0.48 0.02 2.20) = 0.747% HA LEU 35 - HN GLU- 8 10.47 +/- 0.24 0.704% * 0.9426% (0.08 0.02 0.02) = 0.392% HA SER 95 - HN LEU 71 12.65 +/- 0.52 0.233% * 1.7251% (0.14 0.02 0.02) = 0.238% HA ASP- 55 - HN GLU- 8 10.27 +/- 0.28 0.796% * 0.4398% (0.04 0.02 0.02) = 0.207% HA VAL 82 - HN GLU- 8 13.17 +/- 0.24 0.177% * 1.3213% (0.11 0.02 0.02) = 0.138% HA LEU 35 - HN LEU 71 17.40 +/- 0.34 0.033% * 4.1962% (0.35 0.02 0.02) = 0.082% HB2 SER 27 - HN GLU- 8 16.64 +/- 0.31 0.044% * 2.4237% (0.20 0.02 0.02) = 0.063% HA VAL 82 - HN LEU 71 20.15 +/- 0.27 0.014% * 5.8824% (0.48 0.02 0.02) = 0.048% HA VAL 82 - HN ASP- 54 20.60 +/- 0.26 0.012% * 4.3096% (0.35 0.02 0.02) = 0.031% HB2 SER 27 - HN ASP- 54 23.22 +/- 0.44 0.006% * 7.9052% (0.65 0.02 0.02) = 0.028% HA ASP- 55 - HN LEU 71 18.47 +/- 0.14 0.023% * 1.9581% (0.16 0.02 0.02) = 0.027% HB THR 62 - HN GLU- 8 17.65 +/- 0.61 0.031% * 1.3213% (0.11 0.02 0.02) = 0.024% HB THR 62 - HN ASP- 54 21.68 +/- 0.17 0.009% * 4.3096% (0.35 0.02 0.02) = 0.022% HA LEU 35 - HN ASP- 54 21.12 +/- 0.37 0.010% * 3.0743% (0.25 0.02 0.02) = 0.019% HA SER 95 - HN ASP- 54 25.80 +/- 0.63 0.003% * 1.2639% (0.10 0.02 0.02) = 0.002% HA SER 95 - HN GLU- 8 21.22 +/- 0.50 0.010% * 0.3875% (0.03 0.02 0.02) = 0.002% HA LYS+ 109 - HN LEU 71 43.78 +/- 7.27 0.000% * 10.9593% (0.90 0.02 0.02) = 0.002% HA THR 111 - HN LEU 71 48.10 +/- 9.01 0.000% * 9.6984% (0.80 0.02 0.02) = 0.001% HA LYS+ 109 - HN GLU- 8 43.07 +/-10.79 0.001% * 2.4617% (0.20 0.02 0.02) = 0.001% HA THR 111 - HN GLU- 8 46.78 +/-12.09 0.000% * 2.1785% (0.18 0.02 0.02) = 0.001% HA LYS+ 109 - HN ASP- 54 52.81 +/-10.27 0.000% * 8.0291% (0.66 0.02 0.02) = 0.001% HA THR 111 - HN ASP- 54 56.29 +/-11.99 0.000% * 7.1054% (0.58 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 20 structures by 0.30 A, eliminated. Peak unassigned. Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 10.0, residual support = 68.1: T HN GLY 72 - HN LEU 71 2.39 +/- 0.06 99.985% * 99.4934% (0.91 10.00 68.09) = 100.000% kept HN LYS+ 33 - HN LEU 71 14.11 +/- 0.27 0.002% * 0.1218% (0.56 0.02 0.02) = 0.000% T HN GLY 72 - HN ASP- 54 15.01 +/- 0.31 0.002% * 0.1458% (0.67 0.02 0.02) = 0.000% T HN GLY 72 - HN GLU- 8 13.57 +/- 0.21 0.003% * 0.0447% (0.20 0.02 0.02) = 0.000% HN LYS+ 33 - HN GLU- 8 13.88 +/- 0.22 0.003% * 0.0274% (0.13 0.02 0.02) = 0.000% HN PHE 16 - HN GLU- 8 12.52 +/- 0.31 0.005% * 0.0089% (0.04 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 54 19.37 +/- 0.54 0.000% * 0.0291% (0.13 0.02 0.02) = 0.000% HN LYS+ 33 - HN ASP- 54 23.38 +/- 0.24 0.000% * 0.0892% (0.41 0.02 0.02) = 0.000% HN PHE 16 - HN LEU 71 25.62 +/- 0.30 0.000% * 0.0397% (0.18 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.825, support = 8.05, residual support = 222.4: QD2 LEU 71 - HN LEU 71 3.83 +/- 0.08 94.182% * 98.2915% (0.83 8.05 222.36) = 99.994% kept HB3 LEU 50 - HN LEU 71 8.71 +/- 0.16 0.682% * 0.2442% (0.83 0.02 0.02) = 0.002% QG2 THR 10 - HN GLU- 8 6.96 +/- 0.16 2.638% * 0.0596% (0.20 0.02 0.02) = 0.002% QB ALA 81 - HN GLU- 8 7.82 +/- 0.26 1.333% * 0.0548% (0.19 0.02 0.02) = 0.001% HB3 LEU 50 - HN GLU- 8 8.70 +/- 0.22 0.694% * 0.0548% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 11.41 +/- 0.31 0.136% * 0.1943% (0.66 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 54 11.42 +/- 0.12 0.134% * 0.1789% (0.60 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 71 13.33 +/- 0.25 0.053% * 0.2442% (0.83 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.89 +/- 0.33 0.019% * 0.2652% (0.90 0.02 0.02) = 0.000% QD2 LEU 71 - HN GLU- 8 12.41 +/- 0.19 0.082% * 0.0548% (0.19 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 54 15.28 +/- 0.27 0.024% * 0.1789% (0.60 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 54 15.36 +/- 0.24 0.023% * 0.1789% (0.60 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 4.22, residual support = 38.7: O HB3 ASP- 54 - HN ASP- 54 3.30 +/- 0.06 99.955% * 94.8250% (0.33 4.22 38.73) = 100.000% kept HB3 ASP- 54 - HN GLU- 8 14.62 +/- 0.36 0.013% * 0.1379% (0.10 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 19.57 +/- 0.30 0.002% * 0.6137% (0.45 0.02 0.02) = 0.000% QB ASP- 15 - HN GLU- 8 13.94 +/- 0.35 0.018% * 0.0787% (0.06 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLU- 8 17.74 +/- 0.51 0.004% * 0.2457% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 18.57 +/- 0.63 0.003% * 0.2568% (0.19 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 23.64 +/- 0.48 0.001% * 1.0937% (0.80 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 23.83 +/- 1.67 0.001% * 0.8157% (0.60 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 25.05 +/- 0.42 0.001% * 0.8013% (0.58 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 25.31 +/- 2.75 0.001% * 0.5976% (0.44 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLU- 8 22.14 +/- 1.62 0.001% * 0.1832% (0.13 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.35 +/- 0.38 0.000% * 0.3506% (0.26 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 579 (0.83, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.912, support = 8.05, residual support = 222.4: HG LEU 71 - HN LEU 71 2.46 +/- 0.14 91.233% * 96.5159% (0.91 8.05 222.36) = 99.996% kept QD1 ILE 9 - HN GLU- 8 3.88 +/- 0.07 6.221% * 0.0373% (0.14 0.02 4.85) = 0.003% QG2 ILE 79 - HN GLU- 8 5.14 +/- 0.17 1.179% * 0.0539% (0.20 0.02 5.22) = 0.001% QD1 LEU 68 - HN LEU 71 6.00 +/- 0.17 0.456% * 0.0994% (0.38 0.02 45.01) = 0.001% QD2 LEU 61 - HN LEU 71 6.78 +/- 0.53 0.245% * 0.0908% (0.35 0.02 0.29) = 0.000% QG2 ILE 9 - HN GLU- 8 6.47 +/- 0.07 0.288% * 0.0435% (0.17 0.02 4.85) = 0.000% QG2 THR 10 - HN GLU- 8 6.96 +/- 0.16 0.187% * 0.0374% (0.14 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 10.25 +/- 0.21 0.018% * 0.2397% (0.91 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLU- 8 8.08 +/- 0.47 0.081% * 0.0223% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 11.41 +/- 0.31 0.010% * 0.1220% (0.46 0.02 0.02) = 0.000% QG2 ILE 79 - HN ASP- 54 12.61 +/- 0.17 0.005% * 0.1756% (0.67 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 12.49 +/- 0.17 0.006% * 0.1662% (0.63 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLU- 8 9.80 +/- 0.96 0.028% * 0.0204% (0.08 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 54 11.73 +/- 0.26 0.008% * 0.0665% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 54 13.34 +/- 0.27 0.004% * 0.1217% (0.46 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 14.95 +/- 0.18 0.002% * 0.1937% (0.74 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 15.59 +/- 0.35 0.001% * 0.2371% (0.90 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 12.26 +/- 0.31 0.006% * 0.0454% (0.17 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 54 15.10 +/- 0.25 0.002% * 0.1419% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.89 +/- 0.33 0.001% * 0.1665% (0.63 0.02 0.02) = 0.000% QD1 LEU 68 - HN ASP- 54 14.13 +/- 0.48 0.003% * 0.0729% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.21 +/- 0.41 0.001% * 0.1849% (0.70 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 14.01 +/- 0.26 0.003% * 0.0533% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLU- 8 12.15 +/- 0.74 0.007% * 0.0185% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 18.09 +/- 0.29 0.001% * 0.2020% (0.77 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.87 +/- 0.23 0.002% * 0.0539% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 54 18.40 +/- 0.27 0.001% * 0.1756% (0.67 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 54 19.10 +/- 0.25 0.000% * 0.1737% (0.66 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 71 17.39 +/- 1.20 0.001% * 0.0825% (0.31 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 54 19.34 +/- 0.32 0.000% * 0.1480% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 16.46 +/- 0.29 0.001% * 0.0415% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 54 21.44 +/- 0.32 0.000% * 0.1354% (0.52 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 54 21.34 +/- 0.81 0.000% * 0.0604% (0.23 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 580 (1.58, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.504, support = 1.84, residual support = 45.6: QD LYS+ 66 - HN LEU 71 3.35 +/- 0.08 90.543% * 28.7305% (0.52 1.50 50.63) = 88.466% kept QD LYS+ 69 - HN LEU 71 5.41 +/- 0.34 5.408% * 62.3810% (0.38 4.49 7.43) = 11.473% kept QD LYS+ 58 - HN ASP- 54 6.47 +/- 0.93 2.895% * 0.4946% (0.67 0.02 0.02) = 0.049% QD LYS+ 58 - HN LEU 71 9.81 +/- 1.59 0.223% * 0.6751% (0.92 0.02 0.02) = 0.005% HB2 LEU 57 - HN ASP- 54 10.09 +/- 0.10 0.123% * 0.4784% (0.65 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ASP- 54 9.57 +/- 0.34 0.175% * 0.2188% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 71 10.60 +/- 0.26 0.092% * 0.2987% (0.41 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 8 10.15 +/- 0.22 0.119% * 0.1516% (0.21 0.02 0.02) = 0.001% HB3 GLN 49 - HN GLU- 8 9.89 +/- 0.43 0.144% * 0.0922% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 71 14.25 +/- 0.86 0.016% * 0.6246% (0.85 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 54 13.07 +/- 0.98 0.030% * 0.3007% (0.41 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 71 14.22 +/- 0.35 0.016% * 0.4104% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 8 10.55 +/- 0.19 0.095% * 0.0671% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLU- 8 12.11 +/- 0.43 0.042% * 0.1403% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 71 16.76 +/- 0.76 0.006% * 0.6766% (0.92 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 71 17.02 +/- 0.28 0.005% * 0.6530% (0.89 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 8 14.01 +/- 0.24 0.017% * 0.1467% (0.20 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN GLU- 8 15.51 +/- 0.39 0.009% * 0.1520% (0.21 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 54 17.34 +/- 0.28 0.005% * 0.2807% (0.38 0.02 0.02) = 0.000% QD LYS+ 69 - HN ASP- 54 16.96 +/- 0.90 0.006% * 0.2038% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 54 20.15 +/- 0.50 0.002% * 0.4957% (0.67 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLU- 8 15.12 +/- 0.24 0.011% * 0.0860% (0.12 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLU- 8 15.50 +/- 0.58 0.010% * 0.0625% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 54 22.47 +/- 0.68 0.001% * 0.4576% (0.62 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLU- 8 16.72 +/- 0.48 0.006% * 0.0469% (0.06 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 71 22.60 +/- 0.97 0.001% * 0.2088% (0.28 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 54 27.68 +/- 0.49 0.000% * 0.1530% (0.21 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 71 51.07 +/-10.60 0.000% * 0.6706% (0.91 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 54 57.09 +/-13.91 0.000% * 0.4913% (0.67 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 8 49.34 +/-13.19 0.000% * 0.1506% (0.20 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 581 (2.91, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.83, support = 7.05, residual support = 67.5: HB2 ASP- 70 - HN LEU 71 3.57 +/- 0.10 57.813% * 76.7084% (0.89 7.68 72.86) = 84.420% kept O HB2 ASP- 54 - HN ASP- 54 3.81 +/- 0.12 39.122% * 20.9097% (0.52 3.61 38.73) = 15.572% kept HB2 ASP- 63 - HN LEU 71 6.46 +/- 0.25 1.696% * 0.1998% (0.89 0.02 8.47) = 0.006% HD3 ARG+ 74 - HN LEU 71 9.41 +/- 1.26 0.260% * 0.2029% (0.90 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ASP- 54 7.81 +/- 0.98 0.808% * 0.0300% (0.13 0.02 0.02) = 0.000% HB2 ASP- 30 - HN LEU 71 10.87 +/- 0.32 0.074% * 0.1998% (0.89 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 54 12.56 +/- 1.23 0.041% * 0.1487% (0.66 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 71 11.86 +/- 0.87 0.047% * 0.0410% (0.18 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLU- 8 12.23 +/- 0.79 0.039% * 0.0456% (0.20 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLU- 8 13.45 +/- 0.38 0.021% * 0.0417% (0.19 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLU- 8 14.71 +/- 0.42 0.012% * 0.0449% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LEU 71 19.09 +/- 1.48 0.003% * 0.1503% (0.67 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLU- 8 14.80 +/- 0.27 0.011% * 0.0355% (0.16 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LEU 71 20.12 +/- 0.26 0.002% * 0.1582% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 54 19.94 +/- 0.70 0.002% * 0.1360% (0.60 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 54 20.20 +/- 0.30 0.002% * 0.1464% (0.65 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 54 20.58 +/- 0.26 0.002% * 0.1464% (0.65 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLU- 8 16.96 +/- 0.32 0.005% * 0.0449% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLU- 8 13.18 +/- 0.50 0.024% * 0.0092% (0.04 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLU- 8 17.59 +/- 0.26 0.004% * 0.0449% (0.20 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LEU 71 18.20 +/- 1.36 0.004% * 0.0410% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLU- 8 18.22 +/- 0.58 0.003% * 0.0338% (0.15 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 54 23.29 +/- 0.43 0.001% * 0.1464% (0.65 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 71 27.22 +/- 0.34 0.000% * 0.1856% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLU- 8 16.97 +/- 0.53 0.005% * 0.0092% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 54 28.58 +/- 0.58 0.000% * 0.1101% (0.49 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 54 27.40 +/- 0.59 0.000% * 0.0300% (0.13 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 582 (3.73, 8.09, 120.34 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 4.35, residual support = 25.5: O HA2 GLY 53 - HN ASP- 54 3.24 +/- 0.26 99.959% * 93.5849% (0.10 4.35 25.46) = 100.000% kept HA2 GLY 53 - HN LEU 71 15.66 +/- 0.29 0.009% * 0.5875% (0.14 0.02 0.02) = 0.000% HA2 GLY 53 - HN GLU- 8 12.98 +/- 0.21 0.027% * 0.1320% (0.03 0.02 0.02) = 0.000% HA2 GLY 40 - HN GLU- 8 17.91 +/- 0.23 0.004% * 0.6537% (0.16 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.76 +/- 0.29 0.001% * 2.9100% (0.70 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 27.88 +/- 0.32 0.000% * 2.1320% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 583 (0.64, 8.09, 120.34 ppm): 15 chemical-shift based assignments, quality = 0.535, support = 0.0167, residual support = 0.0167: QB ALA 24 - HN LEU 71 6.18 +/- 0.11 40.973% * 13.3183% (0.67 0.02 0.02) = 76.502% kept QD1 LEU 31 - HN LEU 71 8.43 +/- 0.78 7.267% * 6.8836% (0.35 0.02 0.02) = 7.013% kept QD1 LEU 31 - HN GLU- 8 7.20 +/- 0.54 17.340% * 1.5462% (0.08 0.02 0.02) = 3.759% QG1 VAL 4 - HN LEU 71 10.84 +/- 0.17 1.403% * 17.7004% (0.89 0.02 0.02) = 3.481% QG2 THR 10 - HN GLU- 8 6.96 +/- 0.16 19.944% * 0.7952% (0.04 0.02 0.02) = 2.223% QG1 VAL 4 - HN GLU- 8 9.16 +/- 0.17 3.870% * 3.9759% (0.20 0.02 0.02) = 2.157% QD1 ILE 48 - HN LEU 71 11.19 +/- 0.30 1.163% * 9.6496% (0.48 0.02 0.02) = 1.573% QD1 ILE 48 - HN GLU- 8 8.76 +/- 0.24 5.101% * 2.1675% (0.11 0.02 0.02) = 1.550% QB ALA 24 - HN GLU- 8 11.50 +/- 0.22 0.985% * 2.9916% (0.15 0.02 0.02) = 0.413% QG2 THR 10 - HN ASP- 54 11.41 +/- 0.31 1.040% * 2.5935% (0.13 0.02 0.02) = 0.378% QG1 VAL 4 - HN ASP- 54 15.84 +/- 0.64 0.148% * 12.9679% (0.65 0.02 0.02) = 0.270% QB ALA 24 - HN ASP- 54 15.26 +/- 0.41 0.182% * 9.7574% (0.49 0.02 0.02) = 0.248% QD1 LEU 31 - HN ASP- 54 14.23 +/- 0.58 0.276% * 5.0431% (0.25 0.02 0.02) = 0.195% QD1 ILE 48 - HN ASP- 54 15.42 +/- 0.22 0.169% * 7.0696% (0.35 0.02 0.02) = 0.168% QG2 THR 10 - HN LEU 71 15.89 +/- 0.33 0.141% * 3.5400% (0.18 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 20 structures by 0.50 A, eliminated. Peak unassigned. Peak 584 (8.09, 8.09, 120.34 ppm): 3 diagonal assignments: HN LEU 71 - HN LEU 71 (0.91) kept HN ASP- 54 - HN ASP- 54 (0.49) kept HN GLU- 8 - HN GLU- 8 (0.05) kept Peak 586 (3.21, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.52: O QB TRP 117 - HN TRP 117 2.51 +/- 0.24 100.000% *100.0000% (0.16 1.00 7.52) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.25, 7.95, 120.51 ppm): 9 chemical-shift based assignments, quality = 0.0503, support = 1.0, residual support = 1.0: O HA ALA 116 - HN TRP 117 2.29 +/- 0.11 100.000% * 76.4414% (0.05 1.00 1.00) = 100.000% kept HA GLU- 3 - HN TRP 117 58.88 +/-17.23 0.000% * 2.0364% (0.07 0.02 0.02) = 0.000% HA MET 26 - HN TRP 117 55.33 +/-12.42 0.000% * 4.8552% (0.16 0.02 0.02) = 0.000% HA GLU- 101 - HN TRP 117 47.64 +/- 3.74 0.000% * 3.5968% (0.12 0.02 0.02) = 0.000% HA LEU 35 - HN TRP 117 54.14 +/-12.88 0.000% * 1.6896% (0.06 0.02 0.02) = 0.000% HA LEU 71 - HN TRP 117 62.37 +/-12.64 0.000% * 4.4423% (0.15 0.02 0.02) = 0.000% HA GLU- 94 - HN TRP 117 60.55 +/- 7.76 0.000% * 4.8552% (0.16 0.02 0.02) = 0.000% HB THR 85 - HN TRP 117 56.43 +/- 9.17 0.000% * 0.9803% (0.03 0.02 0.02) = 0.000% HB THR 62 - HN TRP 117 60.80 +/- 9.22 0.000% * 1.1028% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 588 (7.23, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02: HN MET 46 - HN TRP 117 56.55 +/- 9.14 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 51.05 A, eliminated. Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): 7 chemical-shift based assignments, quality = 0.111, support = 0.02, residual support = 0.02: HA SER 67 - HN TRP 117 58.29 +/-12.54 15.724% * 22.6045% (0.15 0.02 0.02) = 25.862% kept HA MET 18 - HN TRP 117 56.57 +/-17.34 19.258% * 14.8522% (0.10 0.02 0.02) = 20.813% kept HA ARG+ 47 - HN TRP 117 59.08 +/-10.53 11.537% * 17.7814% (0.12 0.02 0.02) = 14.927% kept HA LEU 61 - HN TRP 117 62.47 +/-11.34 8.659% * 22.6045% (0.15 0.02 0.02) = 14.243% kept HA SER 27 - HN TRP 117 57.12 +/-11.47 16.221% * 8.3528% (0.06 0.02 0.02) = 9.859% kept HA PRO 17 - HN TRP 117 58.77 +/-16.96 13.978% * 8.3528% (0.06 0.02 0.02) = 8.496% kept HA ASP- 15 - HN TRP 117 60.21 +/-17.37 14.623% * 5.4517% (0.04 0.02 0.02) = 5.801% kept Distance limit 5.50 A violated in 20 structures by 35.54 A, eliminated. Peak unassigned. Peak 590 (7.95, 7.95, 120.51 ppm): 1 diagonal assignment: HN TRP 117 - HN TRP 117 (0.15) kept Peak 591 (1.50, 7.55, 120.06 ppm): 7 chemical-shift based assignments, quality = 0.426, support = 8.17, residual support = 114.9: O HB2 LYS+ 21 - HN LYS+ 21 3.00 +/- 0.35 89.307% * 98.0628% (0.43 8.18 114.97) = 99.981% kept QD LYS+ 21 - HN LYS+ 21 4.48 +/- 0.07 9.300% * 0.1178% (0.21 0.02 114.97) = 0.013% HG12 ILE 9 - HN LYS+ 21 6.16 +/- 0.20 1.339% * 0.3912% (0.70 0.02 0.65) = 0.006% QG LYS+ 33 - HN LYS+ 21 11.33 +/- 0.87 0.039% * 0.4200% (0.75 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 21 13.88 +/- 0.49 0.010% * 0.2063% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 17.28 +/- 0.25 0.003% * 0.3792% (0.67 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 21 18.02 +/- 0.39 0.002% * 0.4228% (0.75 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 592 (4.52, 7.55, 120.06 ppm): 12 chemical-shift based assignments, quality = 0.517, support = 10.0, residual support = 121.4: O HA LYS+ 20 - HN LYS+ 21 2.24 +/- 0.03 99.965% * 98.1723% (0.52 10.00 121.36) = 100.000% kept HA PRO 23 - HN LYS+ 21 8.55 +/- 0.06 0.033% * 0.2639% (0.70 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 21 14.61 +/- 0.19 0.001% * 0.2479% (0.65 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 21 19.51 +/- 0.22 0.000% * 0.2802% (0.74 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 21 17.78 +/- 0.22 0.000% * 0.1175% (0.31 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 21 21.09 +/- 0.34 0.000% * 0.1849% (0.49 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 21 22.59 +/- 0.59 0.000% * 0.2076% (0.55 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 21 18.43 +/- 0.90 0.000% * 0.0441% (0.12 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 21 23.77 +/- 1.55 0.000% * 0.1734% (0.46 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 21 24.46 +/- 1.87 0.000% * 0.1734% (0.46 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 21 24.90 +/- 0.89 0.000% * 0.0713% (0.19 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 21 26.85 +/- 2.73 0.000% * 0.0636% (0.17 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.31, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.704, support = 7.79, residual support = 109.6: O HB3 LYS+ 21 - HN LYS+ 21 2.68 +/- 0.37 85.640% * 73.4707% (0.74 8.18 114.97) = 95.300% kept QG LYS+ 21 - HN LYS+ 21 3.86 +/- 0.10 12.047% * 25.7324% (0.26 8.23 114.97) = 4.695% HG2 LYS+ 20 - HN LYS+ 21 5.09 +/- 0.14 2.216% * 0.1332% (0.55 0.02 121.36) = 0.004% HB3 LEU 31 - HN LYS+ 21 9.43 +/- 0.41 0.057% * 0.0408% (0.17 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 21 11.00 +/- 0.33 0.022% * 0.0566% (0.23 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 12.44 +/- 0.12 0.010% * 0.0676% (0.28 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 21 14.74 +/- 0.55 0.004% * 0.1260% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 21 16.99 +/- 0.39 0.002% * 0.1186% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 17.28 +/- 0.25 0.001% * 0.0790% (0.32 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 21 23.52 +/- 1.49 0.000% * 0.1186% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 21 57.11 +/-16.42 0.000% * 0.0566% (0.23 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 594 (1.12, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 9.94, residual support = 121.4: HB3 LYS+ 20 - HN LYS+ 21 3.24 +/- 0.12 88.077% * 69.3305% (0.75 10.00 121.36) = 94.640% kept HG3 LYS+ 20 - HN LYS+ 21 4.55 +/- 0.09 11.552% * 29.9327% (0.37 8.79 121.36) = 5.359% kept QG2 THR 2 - HN LYS+ 21 9.81 +/- 1.36 0.141% * 0.1387% (0.75 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 21 11.39 +/- 0.19 0.047% * 0.1291% (0.70 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 21 12.10 +/- 0.14 0.033% * 0.1371% (0.74 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 21 12.20 +/- 0.85 0.034% * 0.1291% (0.70 0.02 0.02) = 0.000% QG2 THR 11 - HN LYS+ 21 10.53 +/- 0.12 0.075% * 0.0525% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 12.44 +/- 0.12 0.028% * 0.1225% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 21 14.12 +/- 0.56 0.013% * 0.0277% (0.15 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 595 (7.55, 7.55, 120.06 ppm): 1 diagonal assignment: HN LYS+ 21 - HN LYS+ 21 (0.58) kept Peak 596 (5.38, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 8.9, residual support = 115.0: O HA LYS+ 21 - HN LYS+ 21 2.94 +/- 0.00 99.842% * 99.9117% (0.65 8.90 114.97) = 100.000% kept HA TYR 5 - HN LYS+ 21 8.61 +/- 0.12 0.158% * 0.0883% (0.26 0.02 4.44) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 597 (1.78, 7.55, 120.06 ppm): 7 chemical-shift based assignments, quality = 0.747, support = 9.6, residual support = 121.4: HD2 LYS+ 20 - HN LYS+ 21 2.78 +/- 0.24 99.940% * 99.2303% (0.75 9.60 121.36) = 100.000% kept QB GLU- 3 - HN LYS+ 21 12.36 +/- 0.12 0.014% * 0.1671% (0.60 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 21 11.41 +/- 0.19 0.023% * 0.0580% (0.21 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 21 11.90 +/- 0.19 0.018% * 0.0712% (0.26 0.02 0.02) = 0.000% HB2 LEU 61 - HN LYS+ 21 16.15 +/- 0.32 0.003% * 0.2045% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 21 19.40 +/- 0.20 0.001% * 0.2045% (0.74 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 21 33.31 +/- 9.85 0.000% * 0.0644% (0.23 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 10.0, residual support = 121.4: T HN LYS+ 20 - HN LYS+ 21 4.26 +/- 0.04 99.785% * 99.8419% (0.65 10.00 121.36) = 100.000% kept HN LYS+ 32 - HN LYS+ 21 11.88 +/- 0.18 0.215% * 0.1581% (0.52 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 599 (8.53, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.13, residual support = 81.5: T HN TYR 22 - HN LYS+ 21 4.46 +/- 0.03 100.000% *100.0000% (0.73 9.13 81.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.88, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.34, support = 0.0194, residual support = 0.0194: HE3 LYS+ 33 - HN LYS+ 21 13.94 +/- 0.74 83.147% * 10.8203% (0.19 0.02 0.02) = 63.707% kept HB2 ASP- 83 - HN LYS+ 21 19.95 +/- 0.64 10.077% * 37.6409% (0.65 0.02 0.02) = 26.858% kept HB3 TYR 100 - HN LYS+ 21 26.78 +/- 3.19 2.104% * 41.8779% (0.73 0.02 0.02) = 6.239% kept HB2 ASP- 54 - HN LYS+ 21 22.64 +/- 0.39 4.672% * 9.6609% (0.17 0.02 0.02) = 3.196% Distance limit 5.50 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.437, support = 5.91, residual support = 31.2: HA ASP- 6 - HN LYS+ 21 5.22 +/- 0.14 72.637% * 43.0481% (0.31 6.84 44.32) = 66.984% kept HA GLU- 19 - HN LYS+ 21 6.16 +/- 0.09 27.177% * 56.7067% (0.70 4.01 4.69) = 33.015% kept HA ILE 48 - HN LYS+ 21 14.15 +/- 0.25 0.186% * 0.2451% (0.60 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 604 (8.90, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.396, support = 10.0, residual support = 35.1: HN LEU 7 - HN LYS+ 21 4.95 +/- 0.11 99.938% * 99.6246% (0.40 10.00 35.05) = 100.000% kept HN VAL 43 - HN LYS+ 21 17.10 +/- 0.57 0.062% * 0.3754% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 605 (2.00, 7.55, 120.06 ppm): 13 chemical-shift based assignments, quality = 0.71, support = 3.63, residual support = 4.29: HB2 GLU- 19 - HN LYS+ 21 5.81 +/- 0.10 55.306% * 75.1763% (0.71 3.86 4.69) = 91.483% kept HB3 LYS+ 34 - HN LYS+ 21 7.09 +/- 0.24 17.108% * 22.2932% (0.70 1.17 0.02) = 8.392% kept HB ILE 9 - HN LYS+ 21 8.34 +/- 0.14 6.342% * 0.4085% (0.75 0.02 0.65) = 0.057% QB MET 18 - HN LYS+ 21 7.49 +/- 0.06 12.078% * 0.0918% (0.17 0.02 0.02) = 0.024% HB3 MET 26 - HN LYS+ 21 9.43 +/- 0.17 3.042% * 0.3575% (0.65 0.02 0.02) = 0.024% HB ILE 79 - HN LYS+ 21 8.54 +/- 0.19 5.537% * 0.1406% (0.26 0.02 0.02) = 0.017% HG2 PRO 17 - HN LYS+ 21 13.52 +/- 0.27 0.351% * 0.1694% (0.31 0.02 0.02) = 0.001% HG3 MET 46 - HN LYS+ 21 15.83 +/- 0.44 0.137% * 0.3575% (0.65 0.02 0.02) = 0.001% HG3 GLU- 60 - HN LYS+ 21 19.15 +/- 0.75 0.044% * 0.2831% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 21 26.59 +/- 4.54 0.012% * 0.4112% (0.75 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 21 22.87 +/- 2.95 0.021% * 0.1406% (0.26 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 21 47.75 +/-14.39 0.008% * 0.1146% (0.21 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 21 23.85 +/- 2.82 0.015% * 0.0558% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.07 A, kept. Peak 606 (1.87, 8.49, 119.92 ppm): 11 chemical-shift based assignments, quality = 0.984, support = 6.02, residual support = 76.5: O QB GLU- 60 - HN GLU- 60 2.30 +/- 0.05 99.795% * 97.9088% (0.98 6.02 76.46) = 99.999% kept HB2 LYS+ 58 - HN GLU- 60 6.85 +/- 0.24 0.148% * 0.2916% (0.88 0.02 1.02) = 0.000% QB GLU- 89 - HN GLU- 60 8.63 +/- 0.78 0.044% * 0.1972% (0.60 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 60 11.61 +/- 0.41 0.006% * 0.1711% (0.52 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 60 12.46 +/- 0.66 0.004% * 0.1711% (0.52 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 60 16.78 +/- 0.60 0.001% * 0.2234% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 60 17.89 +/- 0.26 0.000% * 0.3245% (0.98 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 60 18.87 +/- 2.20 0.000% * 0.2716% (0.82 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 60 20.20 +/- 0.63 0.000% * 0.1841% (0.56 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 60 21.20 +/- 0.30 0.000% * 0.1109% (0.34 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 60 24.50 +/- 3.07 0.000% * 0.1458% (0.44 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 607 (3.68, 8.49, 119.92 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.26, residual support = 29.9: O HA2 GLY 59 - HN GLU- 60 2.74 +/- 0.10 99.997% * 99.5865% (0.96 4.26 29.95) = 100.000% kept HA VAL 43 - HN GLU- 60 15.50 +/- 0.52 0.003% * 0.4135% (0.85 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.41, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 4.08, residual support = 29.9: O HA1 GLY 59 - HN GLU- 60 2.51 +/- 0.09 99.750% * 97.4327% (0.98 4.08 29.95) = 100.000% kept HA LYS+ 58 - HN GLU- 60 6.88 +/- 0.09 0.237% * 0.0739% (0.15 0.02 1.02) = 0.000% HA GLN 56 - HN GLU- 60 11.79 +/- 0.16 0.010% * 0.4745% (0.98 0.02 0.02) = 0.000% HA ASP- 70 - HN GLU- 60 15.16 +/- 0.31 0.002% * 0.2711% (0.56 0.02 0.02) = 0.000% HB THR 42 - HN GLU- 60 18.65 +/- 0.44 0.001% * 0.4294% (0.88 0.02 0.02) = 0.000% HA ASP- 30 - HN GLU- 60 17.95 +/- 0.35 0.001% * 0.2330% (0.48 0.02 0.02) = 0.000% HA SER 103 - HN GLU- 60 32.05 +/- 3.93 0.000% * 0.3097% (0.64 0.02 0.02) = 0.000% HA TYR 107 - HN GLU- 60 42.61 +/- 6.28 0.000% * 0.2904% (0.60 0.02 0.02) = 0.000% HA SER 113 - HN GLU- 60 55.46 +/- 9.87 0.000% * 0.3659% (0.75 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 60 48.51 +/- 7.70 0.000% * 0.1194% (0.25 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 609 (8.49, 8.49, 119.92 ppm): 1 diagonal assignment: HN GLU- 60 - HN GLU- 60 (0.95) kept Peak 610 (4.88, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.92, residual support = 76.5: O HA GLU- 60 - HN GLU- 60 2.90 +/- 0.00 99.940% * 99.3896% (0.68 4.92 76.46) = 100.000% kept HA ILE 79 - HN GLU- 60 10.26 +/- 0.31 0.052% * 0.0907% (0.15 0.02 0.02) = 0.000% HA ASP- 83 - HN GLU- 60 14.97 +/- 0.39 0.005% * 0.3564% (0.60 0.02 0.02) = 0.000% HA ASP- 54 - HN GLU- 60 17.16 +/- 0.35 0.002% * 0.1634% (0.27 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 611 (2.03, 8.49, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.774, support = 4.52, residual support = 69.9: HG3 GLU- 60 - HN GLU- 60 4.48 +/- 0.21 48.292% * 87.9839% (0.79 4.92 76.46) = 90.564% kept HG3 GLN 49 - HN GLU- 60 4.50 +/- 0.69 51.499% * 8.5951% (0.64 0.60 7.13) = 9.435% kept HB ILE 79 - HN GLU- 60 12.98 +/- 0.34 0.080% * 0.4452% (0.98 0.02 0.02) = 0.001% HG3 MET 46 - HN GLU- 60 14.57 +/- 1.12 0.051% * 0.2706% (0.60 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 60 16.33 +/- 0.94 0.021% * 0.3727% (0.82 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 60 17.20 +/- 0.37 0.015% * 0.4374% (0.96 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 60 17.83 +/- 1.77 0.014% * 0.4002% (0.88 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 60 20.50 +/- 2.27 0.007% * 0.4452% (0.98 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 60 17.90 +/- 0.43 0.012% * 0.1675% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 60 19.82 +/- 0.32 0.006% * 0.2348% (0.52 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 60 22.60 +/- 0.40 0.003% * 0.0781% (0.17 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 60 27.99 +/- 3.51 0.001% * 0.1241% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 60 57.84 +/-10.05 0.000% * 0.4452% (0.98 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 5.07, residual support = 76.5: HG2 GLU- 60 - HN GLU- 60 4.40 +/- 0.17 100.000% *100.0000% (0.95 5.07 76.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 614 (6.89, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.931, support = 4.42, residual support = 29.9: T HN GLY 59 - HN GLU- 60 4.52 +/- 0.06 99.858% * 99.7864% (0.93 4.42 29.95) = 100.000% kept HE22 GLN 56 - HN GLU- 60 14.82 +/- 0.69 0.084% * 0.0945% (0.19 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLU- 60 16.23 +/- 1.42 0.058% * 0.1191% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.79, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.219, support = 3.96, residual support = 36.9: QD2 LEU 61 - HN GLU- 60 4.43 +/- 0.32 96.625% * 94.8530% (0.22 3.97 36.89) = 99.932% kept QD2 LEU 28 - HN GLU- 60 8.27 +/- 0.48 2.693% * 1.9266% (0.88 0.02 0.02) = 0.057% QG2 THR 10 - HN GLU- 60 11.11 +/- 0.32 0.432% * 1.1882% (0.54 0.02 0.02) = 0.006% QD2 LEU 7 - HN GLU- 60 12.34 +/- 0.65 0.250% * 2.0321% (0.93 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.676, support = 3.23, residual support = 19.0: QG2 THR 62 - HN GLU- 60 4.52 +/- 0.34 92.438% * 98.0290% (0.68 3.23 19.04) = 99.982% kept HB3 LEU 50 - HN GLU- 60 7.54 +/- 0.30 4.514% * 0.1750% (0.19 0.02 0.02) = 0.009% QD2 LEU 71 - HN GLU- 60 8.37 +/- 0.17 2.480% * 0.1750% (0.19 0.02 0.02) = 0.005% QG2 THR 10 - HN GLU- 60 11.11 +/- 0.32 0.452% * 0.8822% (0.98 0.02 0.02) = 0.004% QG1 VAL 43 - HN GLU- 60 15.03 +/- 0.76 0.079% * 0.1548% (0.17 0.02 0.02) = 0.000% QG1 VAL 38 - HN GLU- 60 16.94 +/- 0.51 0.035% * 0.2205% (0.25 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 60 34.27 +/- 5.30 0.001% * 0.3635% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 4.05, residual support = 4.92: QD2 LEU 57 - HN GLU- 60 4.64 +/- 0.20 100.000% *100.0000% (0.91 4.05 4.92) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 618 (1.58, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.682, support = 2.01, residual support = 3.17: HB3 LYS+ 58 - HN GLU- 60 6.58 +/- 0.14 33.022% * 17.1333% (0.45 2.54 1.02) = 33.445% kept HB3 GLN 49 - HN GLU- 60 6.66 +/- 0.39 31.430% * 12.0632% (0.52 1.54 7.13) = 22.413% kept HB2 LEU 57 - HN GLU- 60 7.78 +/- 0.38 12.775% * 28.1244% (0.91 2.04 4.92) = 21.239% kept QD LYS+ 58 - HN GLU- 60 8.28 +/- 0.22 8.343% * 31.7753% (0.98 2.13 1.02) = 15.671% kept HG2 ARG+ 47 - HN GLU- 60 7.96 +/- 0.89 12.247% * 9.9624% (0.98 0.67 0.30) = 7.213% kept QD LYS+ 66 - HN GLU- 60 10.56 +/- 0.22 1.953% * 0.1453% (0.48 0.02 0.02) = 0.017% HG3 LYS+ 34 - HN GLU- 60 18.09 +/- 0.82 0.078% * 0.2881% (0.95 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLU- 60 16.61 +/- 0.60 0.132% * 0.1453% (0.48 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLU- 60 22.85 +/- 0.71 0.019% * 0.0744% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 60 54.05 +/- 9.94 0.000% * 0.2881% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.609, support = 4.56, residual support = 37.4: QB TYR 77 - HN ARG+ 78 2.96 +/- 0.06 99.461% * 99.0378% (0.61 4.56 37.39) = 99.999% kept HB2 HIS 80 - HN ARG+ 78 7.42 +/- 0.13 0.404% * 0.1767% (0.25 0.02 1.53) = 0.001% HA ARG+ 74 - HN ARG+ 78 9.47 +/- 0.24 0.095% * 0.3770% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN ARG+ 78 11.01 +/- 0.61 0.040% * 0.4084% (0.57 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 620 (8.80, 8.80, 119.90 ppm): 1 diagonal assignment: HN ARG+ 78 - HN ARG+ 78 (0.59) kept Peak 621 (4.44, 8.80, 119.90 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 4.49, residual support = 37.4: O HA TYR 77 - HN ARG+ 78 2.33 +/- 0.02 100.000% * 99.1772% (0.65 4.49 37.39) = 100.000% kept HB THR 42 - HN ARG+ 78 22.33 +/- 0.17 0.000% * 0.0688% (0.10 0.02 0.02) = 0.000% HA MET 102 - HN ARG+ 78 34.06 +/- 3.76 0.000% * 0.3236% (0.48 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 78 34.83 +/- 4.68 0.000% * 0.1520% (0.22 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 78 43.10 +/- 8.23 0.000% * 0.1673% (0.25 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 78 53.80 +/-12.97 0.000% * 0.1111% (0.16 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.76, 8.80, 119.90 ppm): 10 chemical-shift based assignments, quality = 0.609, support = 5.11, residual support = 68.7: O QB ARG+ 78 - HN ARG+ 78 2.27 +/- 0.05 99.972% * 97.7696% (0.61 5.11 68.72) = 100.000% kept QD1 LEU 71 - HN ARG+ 78 10.59 +/- 0.15 0.010% * 0.4002% (0.64 0.02 0.02) = 0.000% HB3 LEU 71 - HN ARG+ 78 11.17 +/- 0.18 0.007% * 0.3011% (0.48 0.02 0.02) = 0.000% HB2 LEU 61 - HN ARG+ 78 11.34 +/- 0.35 0.007% * 0.2515% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ARG+ 78 13.55 +/- 0.28 0.002% * 0.1705% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ARG+ 78 17.56 +/- 0.23 0.000% * 0.2848% (0.45 0.02 0.02) = 0.000% QB GLU- 3 - HN ARG+ 78 15.40 +/- 0.15 0.001% * 0.0726% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 78 18.03 +/- 0.15 0.000% * 0.1556% (0.25 0.02 0.02) = 0.000% HB2 LEU 37 - HN ARG+ 78 20.18 +/- 0.62 0.000% * 0.2018% (0.32 0.02 0.02) = 0.000% QB LYS+ 109 - HN ARG+ 78 40.77 +/- 8.84 0.000% * 0.3922% (0.62 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 623 (6.93, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 4.92, residual support = 37.4: QD TYR 77 - HN ARG+ 78 2.91 +/- 0.13 99.898% * 99.3812% (0.65 4.92 37.39) = 100.000% kept QD TYR 22 - HN ARG+ 78 9.28 +/- 0.20 0.100% * 0.4042% (0.65 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 78 18.54 +/- 1.10 0.002% * 0.2146% (0.35 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 624 (9.78, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.636, support = 8.3, residual support = 51.7: T HN PHE 51 - HN ARG+ 78 2.30 +/- 0.09 100.000% *100.0000% (0.64 8.30 51.73) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.453, support = 2.78, residual support = 2.78: HB2 ASP- 52 - HN ARG+ 78 3.58 +/- 0.37 99.500% * 96.8267% (0.45 2.78 2.78) = 99.998% kept HB2 ASP- 55 - HN ARG+ 78 9.14 +/- 0.13 0.426% * 0.3132% (0.20 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN ARG+ 78 15.60 +/- 0.79 0.018% * 0.9600% (0.62 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ARG+ 78 15.49 +/- 0.96 0.019% * 0.4940% (0.32 0.02 0.02) = 0.000% HB3 PHE 91 - HN ARG+ 78 17.52 +/- 0.77 0.009% * 0.9794% (0.64 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 78 14.42 +/- 0.53 0.028% * 0.2259% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - HN ARG+ 78 31.61 +/- 2.85 0.000% * 0.2008% (0.13 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 5.98, residual support = 68.7: O HA ARG+ 78 - HN ARG+ 78 2.90 +/- 0.00 100.000% *100.0000% (0.65 5.98 68.72) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 627 (2.73, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.479, support = 6.39, residual support = 51.7: HB3 PHE 51 - HN ARG+ 78 3.71 +/- 0.12 99.335% * 99.5933% (0.48 6.39 51.73) = 99.998% kept HB2 TYR 5 - HN ARG+ 78 8.58 +/- 0.17 0.661% * 0.2603% (0.40 0.02 0.02) = 0.002% HB2 ASP- 93 - HN ARG+ 78 20.53 +/- 1.42 0.004% * 0.1464% (0.22 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 628 (1.28, 8.80, 119.90 ppm): 11 chemical-shift based assignments, quality = 0.477, support = 6.1, residual support = 19.5: HG LEU 50 - HN ARG+ 78 3.63 +/- 0.12 85.681% * 46.7154% (0.45 6.27 11.73) = 88.275% kept HG13 ILE 79 - HN ARG+ 78 5.19 +/- 0.07 10.191% * 52.1345% (0.66 4.82 78.43) = 11.718% kept QG2 THR 10 - HN ARG+ 78 7.24 +/- 0.22 1.403% * 0.1004% (0.31 0.02 1.58) = 0.003% HB3 LYS+ 58 - HN ARG+ 78 6.62 +/- 0.13 2.376% * 0.0561% (0.17 0.02 0.02) = 0.003% HG LEU 31 - HN ARG+ 78 10.74 +/- 0.57 0.136% * 0.1056% (0.32 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 78 11.38 +/- 0.36 0.093% * 0.1403% (0.43 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 78 12.07 +/- 0.21 0.065% * 0.1737% (0.53 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 78 12.74 +/- 0.27 0.047% * 0.0670% (0.20 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 78 19.05 +/- 2.40 0.007% * 0.0740% (0.22 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 78 26.33 +/- 2.55 0.001% * 0.2165% (0.66 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 78 51.02 +/-12.17 0.000% * 0.2165% (0.66 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.74, residual support = 37.4: T HN TYR 77 - HN ARG+ 78 4.65 +/- 0.01 97.427% * 98.9809% (0.62 4.74 37.39) = 99.988% kept HN ASP- 75 - HN ARG+ 78 8.92 +/- 0.19 1.981% * 0.4419% (0.66 0.02 0.02) = 0.009% HE21 GLN 56 - HN ARG+ 78 11.31 +/- 1.02 0.566% * 0.4264% (0.64 0.02 0.02) = 0.003% HD21 ASN 88 - HN ARG+ 78 18.47 +/- 0.74 0.026% * 0.1507% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 630 (0.80, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.75, residual support = 6.82: QD2 LEU 7 - HN ARG+ 78 4.55 +/- 0.22 89.086% * 99.0616% (0.62 4.75 6.82) = 99.966% kept QG2 THR 10 - HN ARG+ 78 7.24 +/- 0.22 5.739% * 0.2566% (0.38 0.02 1.58) = 0.017% QD2 LEU 61 - HN ARG+ 78 7.88 +/- 0.60 3.888% * 0.2496% (0.37 0.02 0.02) = 0.011% QD2 LEU 28 - HN ARG+ 78 9.30 +/- 0.35 1.287% * 0.4322% (0.65 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.46, 8.80, 119.90 ppm): 5 chemical-shift based assignments, quality = 0.398, support = 5.1, residual support = 69.6: HG2 ARG+ 78 - HN ARG+ 78 4.37 +/- 0.22 86.396% * 39.2549% (0.37 5.16 68.72) = 90.673% kept HG12 ILE 79 - HN ARG+ 78 6.90 +/- 0.06 5.760% * 60.2172% (0.65 4.57 78.43) = 9.273% kept HB3 LYS+ 58 - HN ARG+ 78 6.62 +/- 0.13 7.371% * 0.2658% (0.65 0.02 0.02) = 0.052% HG13 ILE 9 - HN ARG+ 78 11.15 +/- 0.29 0.326% * 0.1206% (0.30 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ARG+ 78 12.86 +/- 0.62 0.146% * 0.1415% (0.35 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 632 (5.19, 8.80, 119.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (1.10, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.552, support = 0.0181, residual support = 1.3: QG2 THR 10 - HN ARG+ 78 7.24 +/- 0.22 69.845% * 21.9661% (0.61 0.02 1.58) = 82.276% kept QG2 THR 11 - HN ARG+ 78 10.59 +/- 0.12 7.136% * 21.1899% (0.59 0.02 0.02) = 8.109% kept QB ALA 81 - HN ARG+ 78 9.52 +/- 0.14 13.627% * 5.8916% (0.16 0.02 0.02) = 4.305% HG3 LYS+ 20 - HN ARG+ 78 12.49 +/- 0.22 2.682% * 18.9194% (0.53 0.02 0.02) = 2.721% HB3 LYS+ 20 - HN ARG+ 78 11.12 +/- 0.24 5.360% * 5.2603% (0.15 0.02 0.02) = 1.512% HG3 LYS+ 32 - HN ARG+ 78 15.79 +/- 1.34 0.774% * 23.5751% (0.66 0.02 0.02) = 0.978% QG2 THR 2 - HN ARG+ 78 16.13 +/- 0.51 0.576% * 3.1976% (0.09 0.02 0.02) = 0.099% Distance limit 5.50 A violated in 20 structures by 1.62 A, eliminated. Peak unassigned. Peak 634 (5.53, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.848, support = 6.03, residual support = 48.0: O HA ILE 9 - HN THR 10 2.18 +/- 0.01 100.000% *100.0000% (0.85 6.03 48.00) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 635 (9.46, 9.47, 119.43 ppm): 1 diagonal assignment: HN THR 10 - HN THR 10 (0.92) kept Peak 636 (0.84, 9.47, 119.43 ppm): 13 chemical-shift based assignments, quality = 0.908, support = 5.17, residual support = 44.9: QG2 ILE 9 - HN THR 10 2.91 +/- 0.19 55.297% * 28.0545% (0.97 5.09 48.00) = 59.400% kept QG2 THR 10 - HN THR 10 3.47 +/- 0.15 20.018% * 23.2851% (0.69 5.89 43.81) = 17.847% kept QD1 ILE 9 - HN THR 10 3.64 +/- 0.08 14.088% * 27.3896% (0.92 5.21 48.00) = 14.775% kept QG2 ILE 79 - HN THR 10 3.87 +/- 0.19 10.098% * 20.6295% (0.90 4.02 18.16) = 7.976% kept QG2 VAL 39 - HN THR 10 7.53 +/- 0.33 0.186% * 0.1109% (0.97 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 10 10.14 +/- 0.21 0.030% * 0.1052% (0.92 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 10 9.77 +/- 0.55 0.040% * 0.0719% (0.63 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 10 8.00 +/- 0.31 0.132% * 0.0195% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 10 10.54 +/- 0.41 0.025% * 0.0807% (0.71 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 10 9.99 +/- 0.16 0.034% * 0.0379% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 10 12.59 +/- 0.24 0.008% * 0.1090% (0.96 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 10 10.02 +/- 1.08 0.042% * 0.0172% (0.15 0.02 0.02) = 0.000% HG LEU 71 - HN THR 10 16.64 +/- 0.23 0.002% * 0.0890% (0.78 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.04, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.969, support = 5.89, residual support = 43.8: QG2 THR 10 - HN THR 10 3.47 +/- 0.15 68.320% * 99.4242% (0.97 5.89 43.81) = 99.972% kept QB ALA 81 - HN THR 10 3.97 +/- 0.16 31.485% * 0.0596% (0.17 0.02 37.84) = 0.028% HB3 LEU 50 - HN THR 10 9.90 +/- 0.19 0.127% * 0.2202% (0.63 0.02 0.02) = 0.000% QD2 LEU 71 - HN THR 10 13.18 +/- 0.26 0.023% * 0.2202% (0.63 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 10 11.85 +/- 0.62 0.046% * 0.0758% (0.22 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 639 (4.84, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 5.15, residual support = 43.8: O HA THR 10 - HN THR 10 2.94 +/- 0.01 97.012% * 99.1860% (0.85 5.15 43.81) = 99.992% kept HA ILE 79 - HN THR 10 5.34 +/- 0.14 2.743% * 0.2337% (0.51 0.02 18.16) = 0.007% HA ASN 12 - HN THR 10 8.00 +/- 0.08 0.240% * 0.4288% (0.94 0.02 12.19) = 0.001% HA ASP- 54 - HN THR 10 15.65 +/- 0.37 0.004% * 0.1515% (0.33 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 640 (2.02, 9.47, 119.43 ppm): 14 chemical-shift based assignments, quality = 0.749, support = 5.7, residual support = 34.3: HB ILE 9 - HN THR 10 4.36 +/- 0.08 48.529% * 43.1719% (0.71 6.58 48.00) = 60.038% kept HB ILE 79 - HN THR 10 4.89 +/- 0.26 25.121% * 40.2968% (0.85 5.14 18.16) = 29.009% kept QB MET 18 - HN THR 10 4.87 +/- 0.19 25.090% * 15.2285% (0.71 2.32 1.65) = 10.949% kept HG3 MET 46 - HN THR 10 10.20 +/- 0.30 0.298% * 0.1667% (0.90 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN THR 10 11.02 +/- 0.39 0.188% * 0.1567% (0.85 0.02 0.02) = 0.001% HG3 GLN 49 - HN THR 10 9.81 +/- 0.31 0.382% * 0.0557% (0.30 0.02 0.02) = 0.001% HB2 GLU- 19 - HN THR 10 10.52 +/- 0.25 0.247% * 0.0810% (0.44 0.02 0.02) = 0.001% HG3 GLU- 60 - HN THR 10 12.38 +/- 0.63 0.099% * 0.1802% (0.97 0.02 0.02) = 0.001% HB3 MET 26 - HN THR 10 14.60 +/- 0.39 0.035% * 0.0616% (0.33 0.02 0.02) = 0.000% QB LYS+ 99 - HN THR 10 22.50 +/- 2.67 0.003% * 0.1567% (0.85 0.02 0.02) = 0.000% QG MET 96 - HN THR 10 20.80 +/- 1.43 0.005% * 0.0879% (0.48 0.02 0.02) = 0.000% HB VAL 97 - HN THR 10 22.40 +/- 2.45 0.003% * 0.1022% (0.55 0.02 0.02) = 0.000% QG MET 102 - HN THR 10 27.38 +/- 4.56 0.001% * 0.1095% (0.59 0.02 0.02) = 0.000% HB VAL 114 - HN THR 10 51.63 +/-13.24 0.000% * 0.1446% (0.78 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 641 (1.47, 9.47, 119.43 ppm): 7 chemical-shift based assignments, quality = 0.388, support = 3.56, residual support = 25.7: HG13 ILE 9 - HN THR 10 5.49 +/- 0.13 24.797% * 26.1163% (0.19 5.71 48.00) = 43.756% kept HG2 ARG+ 78 - HN THR 10 4.60 +/- 0.31 68.350% * 7.1790% (0.27 1.12 1.58) = 33.153% kept HG12 ILE 79 - HN THR 10 7.12 +/- 0.23 5.203% * 65.6226% (0.92 3.00 18.16) = 23.070% kept HB3 ARG+ 47 - HN THR 10 9.21 +/- 0.48 1.130% * 0.1029% (0.22 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN THR 10 11.70 +/- 0.24 0.257% * 0.4502% (0.95 0.02 0.02) = 0.008% HB2 LYS+ 21 - HN THR 10 12.89 +/- 0.35 0.145% * 0.3862% (0.82 0.02 0.02) = 0.004% QG LYS+ 33 - HN THR 10 13.37 +/- 0.30 0.118% * 0.1427% (0.30 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 7.71, residual support = 37.8: T HN ALA 81 - HN THR 10 2.91 +/- 0.22 99.999% * 99.7116% (0.88 7.71 37.84) = 100.000% kept HN SER 67 - HN THR 10 19.54 +/- 0.19 0.001% * 0.2884% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 643 (4.57, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 4.51, residual support = 43.8: O HB THR 10 - HN THR 10 2.45 +/- 0.09 100.000% * 98.9556% (0.51 4.51 43.81) = 100.000% kept HA ASP- 105 - HN THR 10 34.16 +/- 7.26 0.000% * 0.4062% (0.48 0.02 0.02) = 0.000% HA TYR 100 - HN THR 10 27.09 +/- 2.88 0.000% * 0.2320% (0.27 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 10 47.08 +/-12.35 0.000% * 0.4062% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 645 (9.18, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.816, support = 5.84, residual support = 18.2: T HN ILE 79 - HN THR 10 4.58 +/- 0.22 100.000% *100.0000% (0.82 5.84 18.16) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 4.77, residual support = 36.4: T HN THR 11 - HN THR 10 4.03 +/- 0.08 98.865% * 98.0044% (0.94 4.77 36.43) = 99.998% kept HN ASP- 83 - HN THR 10 9.83 +/- 0.25 0.473% * 0.1599% (0.37 0.02 0.02) = 0.001% HN LEU 50 - HN THR 10 9.46 +/- 0.12 0.596% * 0.1063% (0.24 0.02 0.02) = 0.001% HN ASN 88 - HN THR 10 14.40 +/- 0.56 0.049% * 0.3094% (0.71 0.02 0.02) = 0.000% HN VAL 4 - HN THR 10 18.63 +/- 0.17 0.010% * 0.1910% (0.44 0.02 0.02) = 0.000% HN GLU- 3 - HN THR 10 21.70 +/- 0.20 0.004% * 0.2585% (0.59 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 10 31.30 +/- 6.14 0.001% * 0.3412% (0.78 0.02 0.02) = 0.000% HN ASP- 105 - HN THR 10 33.19 +/- 7.34 0.001% * 0.3094% (0.71 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 10 27.52 +/- 3.17 0.001% * 0.1599% (0.37 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 10 46.68 +/-12.31 0.000% * 0.1599% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 647 (9.61, 9.47, 119.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.72, 9.47, 119.43 ppm): 9 chemical-shift based assignments, quality = 0.461, support = 5.02, residual support = 29.9: QG2 THR 10 - HN THR 10 3.47 +/- 0.15 61.714% * 50.1798% (0.37 5.89 43.81) = 65.675% kept QD2 LEU 35 - HN THR 10 3.98 +/- 0.59 33.347% * 48.5058% (0.63 3.35 3.17) = 34.304% kept QD1 ILE 79 - HN THR 10 6.05 +/- 0.13 2.166% * 0.2352% (0.51 0.02 18.16) = 0.011% QG2 ILE 48 - HN THR 10 6.59 +/- 0.19 1.308% * 0.2531% (0.55 0.02 0.02) = 0.007% QG1 VAL 82 - HN THR 10 6.84 +/- 0.28 1.069% * 0.0690% (0.15 0.02 0.02) = 0.002% QG2 VAL 73 - HN THR 10 8.92 +/- 0.17 0.213% * 0.2176% (0.48 0.02 0.02) = 0.001% QD1 LEU 57 - HN THR 10 10.69 +/- 0.54 0.075% * 0.2352% (0.51 0.02 0.02) = 0.000% QD1 LEU 61 - HN THR 10 10.54 +/- 1.05 0.098% * 0.0690% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HN THR 10 15.35 +/- 0.19 0.008% * 0.2352% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 649 (1.91, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 7.42, residual support = 122.2: O HB2 LYS+ 66 - HN LYS+ 66 2.87 +/- 0.23 99.831% * 98.7007% (0.95 7.42 122.25) = 100.000% kept QB GLU- 94 - HN LYS+ 66 9.60 +/- 0.93 0.110% * 0.2473% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LYS+ 66 11.98 +/- 0.57 0.022% * 0.2733% (0.98 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 66 14.34 +/- 0.23 0.007% * 0.1673% (0.60 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 66 12.46 +/- 1.59 0.022% * 0.0483% (0.17 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 66 17.98 +/- 2.42 0.003% * 0.1342% (0.48 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 66 17.71 +/- 0.58 0.002% * 0.0941% (0.34 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 66 20.96 +/- 0.45 0.001% * 0.1894% (0.68 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 66 18.99 +/- 0.32 0.001% * 0.0767% (0.27 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 66 23.26 +/- 0.26 0.000% * 0.0688% (0.25 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.943, support = 6.38, residual support = 104.5: O HA LYS+ 66 - HN LYS+ 66 2.93 +/- 0.01 69.529% * 63.0683% (0.98 6.77 122.25) = 80.410% kept O HA ALA 65 - HN LYS+ 66 3.39 +/- 0.11 29.535% * 36.1682% (0.79 4.80 31.39) = 19.588% kept HB2 SER 67 - HN LYS+ 66 6.96 +/- 0.19 0.394% * 0.0990% (0.52 0.02 73.52) = 0.001% HA ASN 29 - HN LYS+ 66 8.22 +/- 0.25 0.146% * 0.1881% (0.99 0.02 0.02) = 0.001% HA SER 95 - HN LYS+ 66 7.13 +/- 0.28 0.350% * 0.0773% (0.41 0.02 0.82) = 0.000% HA LYS+ 69 - HN LYS+ 66 10.23 +/- 0.09 0.039% * 0.1815% (0.95 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 66 16.06 +/- 0.38 0.003% * 0.1141% (0.60 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 66 14.31 +/- 0.30 0.005% * 0.0329% (0.17 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 66 22.80 +/- 0.12 0.000% * 0.0706% (0.37 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 651 (7.38, 7.38, 119.16 ppm): 1 diagonal assignment: HN LYS+ 66 - HN LYS+ 66 (0.98) kept Peak 652 (7.99, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 6.78, residual support = 31.4: T HN ALA 65 - HN LYS+ 66 1.75 +/- 0.07 99.999% * 99.4726% (0.94 6.78 31.39) = 100.000% kept HN ALA 24 - HN LYS+ 66 12.31 +/- 0.17 0.001% * 0.2129% (0.68 0.02 0.02) = 0.000% HD21 ASN 12 - HN LYS+ 66 21.40 +/- 0.50 0.000% * 0.1755% (0.56 0.02 0.02) = 0.000% HN LYS+ 109 - HN LYS+ 66 38.81 +/- 5.25 0.000% * 0.1390% (0.44 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.41, 7.38, 119.16 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 5.66, residual support = 59.4: QB ALA 65 - HN LYS+ 66 3.21 +/- 0.24 71.776% * 46.5066% (0.99 4.92 31.39) = 69.121% kept HG3 LYS+ 66 - HN LYS+ 66 3.77 +/- 0.21 28.199% * 52.8811% (0.76 7.31 122.25) = 30.879% kept HB3 LYS+ 58 - HN LYS+ 66 14.20 +/- 0.25 0.010% * 0.1765% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LYS+ 66 15.68 +/- 0.25 0.006% * 0.1375% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN LYS+ 66 16.31 +/- 0.39 0.004% * 0.1148% (0.60 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 66 20.36 +/- 0.25 0.001% * 0.0922% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.36 +/- 0.39 0.003% * 0.0329% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 66 57.99 +/-12.02 0.000% * 0.0584% (0.31 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.77, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.848, support = 6.42, residual support = 112.4: O HB3 LYS+ 66 - HN LYS+ 66 3.75 +/- 0.21 38.116% * 89.8831% (0.91 7.20 122.25) = 86.211% kept QD1 LEU 71 - HN LYS+ 66 3.48 +/- 0.23 60.254% * 9.0915% (0.44 1.50 50.63) = 13.785% kept HB2 LEU 61 - HN LYS+ 66 8.15 +/- 0.38 0.364% * 0.2704% (0.99 0.02 0.02) = 0.002% HB3 LEU 71 - HN LYS+ 66 6.59 +/- 0.18 1.229% * 0.0535% (0.20 0.02 50.63) = 0.002% QB GLU- 3 - HN LYS+ 66 13.04 +/- 0.20 0.021% * 0.1857% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LYS+ 66 18.36 +/- 0.39 0.003% * 0.2558% (0.94 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LYS+ 66 14.84 +/- 0.41 0.010% * 0.0474% (0.17 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 66 16.93 +/- 0.19 0.004% * 0.1015% (0.37 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 66 35.17 +/- 5.12 0.000% * 0.1112% (0.41 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.93, 7.38, 119.16 ppm): 13 chemical-shift based assignments, quality = 0.792, support = 4.3, residual support = 11.6: HB2 ASP- 63 - HN LYS+ 66 3.37 +/- 0.28 96.611% * 96.5498% (0.79 4.30 11.63) = 99.985% kept HB2 ASP- 70 - HN LYS+ 66 6.36 +/- 0.20 2.360% * 0.4489% (0.79 0.02 5.00) = 0.011% HB2 ASP- 30 - HN LYS+ 66 8.16 +/- 0.51 0.538% * 0.4489% (0.79 0.02 0.02) = 0.003% HG2 MET 26 - HN LYS+ 66 8.59 +/- 0.61 0.425% * 0.1398% (0.25 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN LYS+ 66 15.22 +/- 1.73 0.020% * 0.3851% (0.68 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 66 15.60 +/- 1.23 0.013% * 0.2950% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 66 16.62 +/- 0.89 0.008% * 0.3851% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LYS+ 66 15.74 +/- 1.93 0.019% * 0.1248% (0.22 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 66 18.11 +/- 0.15 0.004% * 0.2513% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 66 29.06 +/- 0.25 0.000% * 0.5028% (0.89 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 66 25.26 +/- 0.21 0.001% * 0.1398% (0.25 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 66 25.42 +/- 0.11 0.001% * 0.0982% (0.17 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 66 36.37 +/- 4.62 0.000% * 0.2305% (0.41 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.58, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 6.02, residual support = 122.2: QD LYS+ 66 - HN LYS+ 66 3.76 +/- 0.12 99.448% * 96.2446% (0.56 6.02 122.25) = 99.998% kept QD LYS+ 69 - HN LYS+ 66 9.77 +/- 0.52 0.354% * 0.2323% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LYS+ 66 12.88 +/- 0.84 0.067% * 0.5217% (0.91 0.02 0.02) = 0.000% QD LYS+ 58 - HN LYS+ 66 14.03 +/- 1.41 0.044% * 0.5639% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 66 15.23 +/- 0.72 0.024% * 0.5652% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 66 14.20 +/- 0.25 0.035% * 0.2495% (0.44 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 66 15.64 +/- 0.34 0.019% * 0.3428% (0.60 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 66 19.95 +/- 0.30 0.005% * 0.5454% (0.95 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 66 20.57 +/- 0.91 0.004% * 0.1744% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 66 48.89 +/- 8.87 0.000% * 0.5602% (0.98 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 657 (0.83, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 5.64, residual support = 50.6: HG LEU 71 - HN LYS+ 66 4.29 +/- 0.14 94.898% * 97.9036% (0.98 5.65 50.63) = 99.992% kept QD2 LEU 61 - HN LYS+ 66 8.29 +/- 0.44 1.942% * 0.1841% (0.52 0.02 0.02) = 0.004% QD1 LEU 68 - HN LYS+ 66 8.06 +/- 0.48 2.467% * 0.0973% (0.27 0.02 0.33) = 0.003% QG2 ILE 79 - HN LYS+ 66 11.17 +/- 0.21 0.309% * 0.3231% (0.91 0.02 0.02) = 0.001% QG2 VAL 84 - HN LYS+ 66 13.58 +/- 0.44 0.097% * 0.3139% (0.89 0.02 0.02) = 0.000% QD1 ILE 9 - HN LYS+ 66 13.67 +/- 0.17 0.092% * 0.1841% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 66 14.59 +/- 0.54 0.063% * 0.2123% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - HN LYS+ 66 15.45 +/- 0.22 0.044% * 0.2264% (0.64 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 66 16.93 +/- 0.32 0.026% * 0.2404% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.36 +/- 0.39 0.022% * 0.2370% (0.67 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 66 16.11 +/- 1.44 0.040% * 0.0779% (0.22 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 7.0, residual support = 73.5: T HN SER 67 - HN LYS+ 66 4.27 +/- 0.07 99.960% * 99.7161% (0.95 7.00 73.52) = 100.000% kept HN ALA 81 - HN LYS+ 66 17.27 +/- 0.21 0.023% * 0.2255% (0.76 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 66 18.31 +/- 0.54 0.016% * 0.0584% (0.20 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 659 (1.06, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.13, residual support = 50.6: QD2 LEU 71 - HN LYS+ 66 3.27 +/- 0.19 99.922% * 99.1208% (0.98 6.13 50.63) = 100.000% kept HB3 LEU 50 - HN LYS+ 66 11.84 +/- 0.13 0.047% * 0.3232% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HN LYS+ 66 13.01 +/- 0.21 0.027% * 0.2368% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.36 +/- 0.39 0.005% * 0.3193% (0.97 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 660 (3.87, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.94, support = 2.83, residual support = 36.2: QB SER 95 - HN LYS+ 66 5.35 +/- 0.18 61.698% * 26.7265% (0.97 1.50 0.82) = 51.209% kept HB3 SER 67 - HN LYS+ 66 6.39 +/- 0.34 21.993% * 71.2113% (0.91 4.24 73.52) = 48.638% kept HA LEU 68 - HN LYS+ 66 6.70 +/- 0.10 15.991% * 0.3037% (0.83 0.02 0.33) = 0.151% HA LYS+ 33 - HN LYS+ 66 13.79 +/- 0.25 0.210% * 0.1122% (0.31 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 66 18.32 +/- 0.54 0.039% * 0.3037% (0.83 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 66 20.88 +/- 0.48 0.018% * 0.3564% (0.97 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 66 21.32 +/- 0.29 0.015% * 0.3627% (0.99 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 66 21.42 +/- 0.22 0.015% * 0.0907% (0.25 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 66 22.37 +/- 2.56 0.016% * 0.0809% (0.22 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 66 27.29 +/- 0.40 0.003% * 0.1011% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 66 38.24 +/- 4.85 0.001% * 0.3509% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 3.29, residual support = 11.6: HB3 ASP- 63 - HN LYS+ 66 4.95 +/- 0.15 91.049% * 98.7513% (0.79 3.30 11.63) = 99.939% kept QB MET 96 - HN LYS+ 66 8.16 +/- 1.29 7.343% * 0.5994% (0.79 0.02 0.02) = 0.049% HB3 ASP- 30 - HN LYS+ 66 9.78 +/- 0.50 1.608% * 0.6493% (0.86 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 1.66, residual support = 6.83: HB2 LEU 28 - HN LYS+ 66 5.02 +/- 0.33 99.510% * 97.9508% (0.99 1.66 6.83) = 99.998% kept HB VAL 43 - HN LYS+ 66 13.58 +/- 0.80 0.300% * 0.5288% (0.44 0.02 0.02) = 0.002% HB2 LYS+ 34 - HN LYS+ 66 14.53 +/- 0.30 0.177% * 0.3641% (0.31 0.02 0.02) = 0.001% HG3 GLN 56 - HN LYS+ 66 23.01 +/- 0.93 0.013% * 1.1562% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 3.78, residual support = 7.92: HA ASP- 63 - HN LYS+ 66 5.19 +/- 0.27 25.330% * 84.7996% (0.97 5.07 11.63) = 66.472% kept HA SER 27 - HN LYS+ 66 4.28 +/- 0.30 74.658% * 14.5116% (0.68 1.24 0.57) = 33.528% kept HA ASP- 52 - HN LYS+ 66 20.05 +/- 0.16 0.007% * 0.2071% (0.60 0.02 0.02) = 0.000% HA ASN 88 - HN LYS+ 66 23.76 +/- 0.35 0.003% * 0.3414% (0.99 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 66 23.69 +/- 0.21 0.003% * 0.1404% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.24, 8.24, 118.83 ppm): 1 diagonal assignment: HN ASP- 52 - HN ASP- 52 (0.97) kept Peak 665 (1.93, 8.24, 118.83 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.61, residual support = 3.84: HB3 GLN 56 - HN ASP- 52 3.67 +/- 0.47 99.911% * 97.3541% (0.92 2.61 3.84) = 99.999% kept HB2 LEU 71 - HN ASP- 52 13.14 +/- 0.18 0.060% * 0.5222% (0.65 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 52 16.82 +/- 0.93 0.013% * 0.7451% (0.92 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 52 19.21 +/- 1.53 0.008% * 0.5861% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 52 19.47 +/- 0.22 0.006% * 0.4896% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 52 21.75 +/- 0.33 0.003% * 0.3029% (0.38 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.2, residual support = 43.9: HB3 PHE 51 - HN ASP- 52 3.07 +/- 0.11 99.999% * 99.4045% (0.95 5.20 43.89) = 100.000% kept HB2 ASP- 93 - HN ASP- 52 21.75 +/- 1.14 0.001% * 0.3827% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 52 25.18 +/- 0.23 0.000% * 0.2128% (0.53 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.78, residual support = 2.78: O HB2 ASP- 52 - HN ASP- 52 3.42 +/- 0.11 97.703% * 97.1309% (0.76 2.78 2.78) = 99.994% kept HB2 ASP- 55 - HN ASP- 52 6.41 +/- 0.07 2.273% * 0.2276% (0.25 0.02 0.02) = 0.005% HD3 ARG+ 47 - HN ASP- 52 16.25 +/- 0.98 0.009% * 0.5168% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 52 18.21 +/- 0.90 0.005% * 0.8947% (0.98 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 52 17.94 +/- 0.62 0.005% * 0.8426% (0.92 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 52 18.16 +/- 0.54 0.004% * 0.1599% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 52 34.43 +/- 2.80 0.000% * 0.2276% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 668 (5.13, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 5.2, residual support = 43.9: O HA PHE 51 - HN ASP- 52 2.31 +/- 0.03 99.981% * 99.4342% (0.95 5.20 43.89) = 100.000% kept HA LEU 7 - HN ASP- 52 9.85 +/- 0.13 0.017% * 0.1662% (0.41 0.02 0.02) = 0.000% HA THR 11 - HN ASP- 52 14.52 +/- 0.30 0.002% * 0.2616% (0.65 0.02 0.02) = 0.000% HA MET 46 - HN ASP- 52 19.05 +/- 0.14 0.000% * 0.1379% (0.34 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.42, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 6.5, residual support = 47.4: HG2 LYS+ 58 - HN ASP- 52 3.82 +/- 0.41 87.498% * 43.3532% (1.00 6.24 47.35) = 87.419% kept HB3 LYS+ 58 - HN ASP- 52 5.66 +/- 0.18 9.722% * 56.1454% (0.97 8.30 47.35) = 12.579% kept HG2 ARG+ 78 - HN ASP- 52 7.60 +/- 0.44 1.687% * 0.0347% (0.25 0.02 2.78) = 0.001% QG2 THR 10 - HN ASP- 52 8.80 +/- 0.27 0.655% * 0.0213% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASP- 52 9.72 +/- 0.31 0.383% * 0.0310% (0.22 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 52 16.79 +/- 0.27 0.014% * 0.1345% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 52 17.28 +/- 0.15 0.012% * 0.1366% (0.98 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 52 15.51 +/- 0.37 0.022% * 0.0475% (0.34 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 52 18.38 +/- 0.18 0.008% * 0.0957% (0.69 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 670 (3.42, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 8.18, residual support = 15.0: HA LEU 57 - HN ASP- 52 4.26 +/- 0.29 100.000% *100.0000% (0.65 8.18 15.01) = 100.000% kept Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.44, residual support = 43.9: QD PHE 51 - HN ASP- 52 3.41 +/- 0.23 99.947% * 99.4959% (0.69 5.44 43.89) = 100.000% kept QD TYR 5 - HN ASP- 52 12.12 +/- 0.22 0.053% * 0.5041% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.59, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.544, support = 5.35, residual support = 44.6: QD LYS+ 58 - HN ASP- 52 4.13 +/- 0.97 74.795% * 28.1375% (0.57 4.66 47.35) = 72.448% kept HB3 LYS+ 58 - HN ASP- 52 5.66 +/- 0.18 17.162% * 32.1662% (0.36 8.30 47.35) = 19.004% kept HB2 LEU 57 - HN ASP- 52 6.74 +/- 0.35 6.415% * 38.6582% (0.76 4.74 15.01) = 8.538% kept HB3 GLN 49 - HN ASP- 52 8.78 +/- 0.89 1.300% * 0.2135% (1.00 0.02 0.02) = 0.010% QD LYS+ 66 - HN ASP- 52 14.72 +/- 0.24 0.055% * 0.2130% (1.00 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 52 11.62 +/- 0.15 0.224% * 0.0374% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 52 15.83 +/- 0.44 0.035% * 0.1295% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 52 19.40 +/- 0.63 0.010% * 0.0801% (0.38 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 52 24.51 +/- 0.56 0.002% * 0.1852% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 52 24.88 +/- 0.88 0.002% * 0.0329% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 52 55.30 +/-12.94 0.000% * 0.1466% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 673 (9.48, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 7.73, residual support = 47.4: T HN LYS+ 58 - HN ASP- 52 4.82 +/- 0.10 99.501% * 99.8138% (0.90 7.73 47.35) = 99.999% kept HN THR 10 - HN ASP- 52 11.68 +/- 0.28 0.499% * 0.1862% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (6.93, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 10.2: QD TYR 77 - HN ASP- 52 3.95 +/- 0.12 99.930% * 98.9022% (0.97 3.00 10.23) = 100.000% kept QD TYR 22 - HN ASP- 52 13.48 +/- 0.20 0.064% * 0.6833% (1.00 0.02 0.02) = 0.000% HD22 ASN 88 - HN ASP- 52 20.10 +/- 1.22 0.006% * 0.4145% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.22, residual support = 3.84: HG3 GLN 56 - HN ASP- 52 4.90 +/- 0.52 99.879% * 97.1552% (0.98 1.22 3.84) = 99.999% kept HB2 LEU 28 - HN ASP- 52 16.86 +/- 0.32 0.068% * 1.6191% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 34 - HN ASP- 52 18.50 +/- 0.25 0.038% * 0.4997% (0.31 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 52 21.89 +/- 0.95 0.014% * 0.7259% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 1.83, residual support = 3.66: HN GLY 53 - HN ASP- 52 3.26 +/- 0.96 99.999% * 99.2581% (0.95 1.83 3.66) = 100.000% kept HN VAL 97 - HN ASP- 52 26.44 +/- 1.23 0.001% * 0.7419% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.25, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.491, support = 5.8, residual support = 20.3: HG LEU 50 - HN ASP- 52 5.70 +/- 0.11 45.801% * 67.7818% (0.65 4.61 7.48) = 67.812% kept HB3 LYS+ 58 - HN ASP- 52 5.66 +/- 0.18 47.852% * 30.7689% (0.16 8.30 47.35) = 32.161% kept QG2 THR 10 - HN ASP- 52 8.80 +/- 0.27 3.444% * 0.2448% (0.54 0.02 0.02) = 0.018% HG13 ILE 79 - HN ASP- 52 9.31 +/- 0.19 2.417% * 0.0796% (0.18 0.02 0.02) = 0.004% HB3 LEU 61 - HN ASP- 52 13.30 +/- 0.29 0.287% * 0.4385% (0.97 0.02 0.02) = 0.003% HG LEU 31 - HN ASP- 52 14.48 +/- 0.65 0.177% * 0.3795% (0.84 0.02 0.02) = 0.001% QG2 THR 85 - HN ASP- 52 21.03 +/- 0.49 0.018% * 0.1263% (0.28 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 52 28.57 +/- 2.48 0.003% * 0.0796% (0.18 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 52 53.86 +/-12.13 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (9.78, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.21, residual support = 43.9: T HN PHE 51 - HN ASP- 52 4.44 +/- 0.01 100.000% *100.0000% (0.99 6.21 43.89) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (1.61, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.456, support = 9.77, residual support = 238.7: HD3 LYS+ 34 - HN LYS+ 34 2.75 +/- 0.36 79.490% * 54.5320% (0.47 9.84 238.74) = 85.431% kept HG2 LYS+ 34 - HN LYS+ 34 3.58 +/- 0.13 16.607% * 44.4772% (0.40 9.41 238.74) = 14.558% kept HD3 LYS+ 33 - HN LYS+ 34 5.98 +/- 0.87 3.660% * 0.1448% (0.61 0.02 16.17) = 0.010% HB3 LEU 37 - HN LYS+ 34 7.68 +/- 0.82 0.212% * 0.1828% (0.77 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 34 12.54 +/- 0.24 0.009% * 0.1530% (0.64 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 34 13.90 +/- 0.62 0.005% * 0.1193% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 34 14.03 +/- 0.22 0.004% * 0.1278% (0.54 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 34 12.44 +/- 0.40 0.009% * 0.0586% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 16.72 +/- 0.25 0.002% * 0.0608% (0.26 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 34 17.32 +/- 1.29 0.001% * 0.0369% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 34 21.04 +/- 0.39 0.000% * 0.0417% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 34 43.62 +/- 9.55 0.000% * 0.0325% (0.14 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 34 57.26 +/-12.67 0.000% * 0.0325% (0.14 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 10.0, residual support = 238.7: O HA LYS+ 34 - HN LYS+ 34 2.91 +/- 0.01 99.997% * 99.5531% (0.88 10.00 238.74) = 100.000% kept HA1 GLY 72 - HN LYS+ 34 17.62 +/- 0.22 0.002% * 0.0820% (0.36 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 34 27.47 +/- 6.98 0.001% * 0.0681% (0.30 0.02 0.02) = 0.000% HA LYS+ 119 - HN LYS+ 34 59.11 +/-13.18 0.000% * 0.1790% (0.79 0.02 0.02) = 0.000% HA ARG+ 115 - HN LYS+ 34 49.03 +/-10.71 0.000% * 0.0498% (0.22 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 34 61.71 +/-13.82 0.000% * 0.0681% (0.30 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 681 (2.01, 7.73, 118.92 ppm): 14 chemical-shift based assignments, quality = 0.868, support = 8.3, residual support = 238.7: O HB3 LYS+ 34 - HN LYS+ 34 3.62 +/- 0.03 97.675% * 98.1703% (0.87 8.30 238.74) = 99.996% kept HG3 MET 46 - HN LYS+ 34 7.98 +/- 0.39 0.890% * 0.2283% (0.84 0.02 0.02) = 0.002% HB3 MET 26 - HN LYS+ 34 8.76 +/- 0.30 0.496% * 0.1844% (0.68 0.02 0.02) = 0.001% HB ILE 9 - HN LYS+ 34 9.97 +/- 0.27 0.226% * 0.2408% (0.88 0.02 0.02) = 0.001% HB ILE 79 - HN LYS+ 34 9.32 +/- 0.18 0.337% * 0.1082% (0.40 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 34 10.11 +/- 0.18 0.206% * 0.0745% (0.27 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 34 13.76 +/- 0.65 0.034% * 0.1932% (0.71 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 34 14.01 +/- 0.19 0.029% * 0.2093% (0.77 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 34 15.32 +/- 2.68 0.031% * 0.1082% (0.40 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 34 19.69 +/- 4.02 0.009% * 0.2329% (0.85 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 34 15.44 +/- 2.66 0.029% * 0.0478% (0.18 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 34 14.40 +/- 1.53 0.031% * 0.0372% (0.14 0.02 0.02) = 0.000% HG2 PRO 17 - HN LYS+ 34 18.24 +/- 0.32 0.006% * 0.0745% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 34 45.92 +/-10.35 0.000% * 0.0906% (0.33 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 682 (3.86, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.601, support = 0.0181, residual support = 0.0181: HA VAL 39 - HN LYS+ 34 10.29 +/- 0.20 24.639% * 12.9252% (0.74 0.02 0.02) = 31.874% kept QB SER 95 - HN LYS+ 34 11.44 +/- 0.60 13.547% * 13.8778% (0.79 0.02 0.02) = 18.816% kept HA1 GLY 64 - HN LYS+ 34 9.99 +/- 0.19 29.494% * 5.8076% (0.33 0.02 0.02) = 17.144% kept HB THR 41 - HN LYS+ 34 11.57 +/- 0.32 12.326% * 13.8778% (0.79 0.02 0.02) = 17.120% kept HA LEU 68 - HN LYS+ 34 12.34 +/- 0.24 8.312% * 6.9376% (0.40 0.02 0.02) = 5.771% kept HB3 SER 45 - HN LYS+ 34 13.16 +/- 0.48 5.731% * 6.9376% (0.40 0.02 0.02) = 3.980% HB3 SER 67 - HN LYS+ 34 14.68 +/- 0.22 2.927% * 8.7608% (0.50 0.02 0.02) = 2.566% QB SER 103 - HN LYS+ 34 18.75 +/- 4.29 2.158% * 8.7608% (0.50 0.02 0.02) = 1.892% HD2 PRO 17 - HN LYS+ 34 18.56 +/- 0.21 0.716% * 10.0104% (0.57 0.02 0.02) = 0.717% HA1 GLY 108 - HN LYS+ 34 32.08 +/- 7.50 0.113% * 10.0104% (0.57 0.02 0.02) = 0.113% QB SER 113 - HN LYS+ 34 38.75 +/- 8.79 0.037% * 2.0942% (0.12 0.02 0.02) = 0.008% Distance limit 4.99 A violated in 20 structures by 3.32 A, eliminated. Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.838, support = 10.0, residual support = 99.2: T HN LEU 35 - HN LYS+ 34 2.15 +/- 0.04 99.826% * 99.2252% (0.84 10.00 99.20) = 100.000% kept HN ASP- 30 - HN LYS+ 34 6.34 +/- 0.07 0.154% * 0.0941% (0.40 0.02 3.97) = 0.000% HN ASP- 44 - HN LYS+ 34 9.08 +/- 0.48 0.019% * 0.0862% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 34 16.72 +/- 0.69 0.000% * 0.1881% (0.79 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 34 17.59 +/- 1.30 0.000% * 0.1603% (0.68 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 34 22.73 +/- 0.27 0.000% * 0.0367% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 34 45.25 +/-10.33 0.000% * 0.2093% (0.88 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 684 (7.72, 7.73, 118.92 ppm): 1 diagonal assignment: HN LYS+ 34 - HN LYS+ 34 (0.68) kept Peak 685 (2.15, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.12, support = 9.02, residual support = 238.7: O HB2 LYS+ 34 - HN LYS+ 34 2.80 +/- 0.14 98.647% * 98.6509% (0.12 9.02 238.74) = 99.993% kept HB2 GLU- 36 - HN LYS+ 34 5.82 +/- 0.17 1.291% * 0.4988% (0.27 0.02 11.87) = 0.007% HB ILE 48 - HN LYS+ 34 9.67 +/- 0.15 0.061% * 0.8503% (0.47 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 686 (1.84, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.525, support = 6.3, residual support = 69.2: HB2 LEU 35 - HN LYS+ 34 4.87 +/- 0.82 31.714% * 27.3789% (0.40 8.03 99.20) = 35.031% kept HG LEU 35 - HN LYS+ 34 5.16 +/- 0.93 25.132% * 26.8383% (0.40 7.87 99.20) = 27.213% kept QB LYS+ 32 - HN LYS+ 34 4.79 +/- 0.10 22.199% * 21.8973% (0.71 3.60 19.63) = 19.611% kept HG2 LYS+ 32 - HN LYS+ 34 4.89 +/- 0.15 19.265% * 23.3421% (0.77 3.54 19.63) = 18.142% kept HB3 MET 46 - HN LYS+ 34 7.49 +/- 0.29 1.559% * 0.0423% (0.25 0.02 0.02) = 0.003% HB VAL 82 - HN LYS+ 34 13.02 +/- 0.33 0.055% * 0.1218% (0.71 0.02 0.02) = 0.000% HB2 LEU 50 - HN LYS+ 34 15.14 +/- 0.23 0.022% * 0.1439% (0.84 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 34 14.35 +/- 0.42 0.030% * 0.0301% (0.18 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 34 18.56 +/- 0.39 0.006% * 0.1162% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 34 17.82 +/- 0.38 0.008% * 0.0625% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 34 17.15 +/- 0.47 0.010% * 0.0266% (0.16 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.511, support = 0.0183, residual support = 0.0183: QD1 ILE 79 - HN LYS+ 34 8.65 +/- 0.17 49.547% * 15.5167% (0.47 0.02 0.02) = 45.343% kept QG2 VAL 73 - HN LYS+ 34 9.66 +/- 0.21 25.524% * 16.6973% (0.50 0.02 0.02) = 25.136% kept QG1 VAL 82 - HN LYS+ 34 10.86 +/- 0.18 12.643% * 27.8988% (0.84 0.02 0.02) = 20.803% kept QG2 VAL 4 - HN LYS+ 34 12.78 +/- 0.34 4.793% * 15.5167% (0.47 0.02 0.02) = 4.387% QG2 THR 10 - HN LYS+ 34 12.18 +/- 0.33 6.426% * 8.8539% (0.27 0.02 0.02) = 3.356% QD1 LEU 57 - HN LYS+ 34 16.47 +/- 0.54 1.066% * 15.5167% (0.47 0.02 0.02) = 0.976% Distance limit 5.50 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 4.71, residual support = 9.41: QD2 LEU 31 - HN LYS+ 34 4.15 +/- 0.29 99.984% * 99.9392% (0.84 4.71 9.41) = 100.000% kept HB3 ARG+ 74 - HN LYS+ 34 18.07 +/- 0.26 0.016% * 0.0608% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 689 (2.94, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.823, support = 4.78, residual support = 15.3: HE2 LYS+ 33 - HN LYS+ 34 5.15 +/- 0.37 66.859% * 79.0352% (0.85 4.94 16.17) = 93.060% kept HB2 ASP- 30 - HN LYS+ 34 6.37 +/- 0.32 20.367% * 19.2319% (0.40 2.59 3.97) = 6.898% kept HG2 MET 26 - HN LYS+ 34 6.82 +/- 0.39 12.403% * 0.1876% (0.50 0.02 0.02) = 0.041% HB2 ASP- 63 - HN LYS+ 34 14.01 +/- 0.60 0.164% * 0.1486% (0.40 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 34 15.98 +/- 0.17 0.074% * 0.2653% (0.71 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LYS+ 34 16.94 +/- 0.27 0.052% * 0.1486% (0.40 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 34 20.72 +/- 0.43 0.016% * 0.3198% (0.85 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 34 19.28 +/- 0.22 0.024% * 0.1876% (0.50 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 34 30.45 +/- 7.74 0.008% * 0.2532% (0.68 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 34 18.96 +/- 0.52 0.027% * 0.0738% (0.20 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 34 23.85 +/- 0.28 0.007% * 0.1486% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 690 (0.97, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 1.52: QG2 VAL 43 - HN LYS+ 34 5.01 +/- 0.87 49.554% * 60.9091% (0.88 0.75 1.52) = 63.673% kept QG1 VAL 43 - HN LYS+ 34 4.86 +/- 0.66 48.421% * 35.5089% (0.14 2.83 1.52) = 36.271% kept QG2 THR 41 - HN LYS+ 34 7.98 +/- 0.26 1.859% * 1.3035% (0.71 0.02 0.02) = 0.051% QG2 THR 10 - HN LYS+ 34 12.18 +/- 0.33 0.147% * 1.5939% (0.87 0.02 0.02) = 0.005% HG LEU 57 - HN LYS+ 34 19.35 +/- 0.47 0.009% * 0.3624% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LYS+ 34 19.21 +/- 0.51 0.010% * 0.3222% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 691 (4.39, 7.73, 118.92 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 2.71, residual support = 3.97: HA ASP- 30 - HN LYS+ 34 4.85 +/- 0.13 98.669% * 96.7633% (0.88 2.71 3.97) = 99.997% kept HB THR 42 - HN LYS+ 34 10.66 +/- 0.20 0.892% * 0.1593% (0.20 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 34 13.82 +/- 0.20 0.187% * 0.3208% (0.40 0.02 0.02) = 0.001% HA ASP- 70 - HN LYS+ 34 18.38 +/- 0.24 0.034% * 0.7014% (0.87 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 34 14.32 +/- 0.23 0.151% * 0.0968% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN LYS+ 34 19.66 +/- 0.22 0.023% * 0.5730% (0.71 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 34 18.47 +/- 0.22 0.033% * 0.3483% (0.43 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 34 22.64 +/- 0.30 0.010% * 0.3765% (0.47 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 34 35.85 +/- 8.46 0.003% * 0.6606% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 8.22, residual support = 19.6: HA LYS+ 32 - HN LYS+ 34 3.70 +/- 0.11 99.943% * 99.8418% (0.61 8.22 19.63) = 100.000% kept HA ALA 24 - HN LYS+ 34 13.16 +/- 0.15 0.051% * 0.0700% (0.18 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 34 18.76 +/- 0.26 0.006% * 0.0882% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.34, 7.73, 118.92 ppm): 12 chemical-shift based assignments, quality = 0.883, support = 8.05, residual support = 99.2: HB3 LEU 35 - HN LYS+ 34 4.93 +/- 0.62 83.401% * 98.4034% (0.88 8.06 99.20) = 99.964% kept HG2 LYS+ 20 - HN LYS+ 34 7.49 +/- 0.16 7.741% * 0.1778% (0.64 0.02 0.02) = 0.017% HB3 LEU 28 - HN LYS+ 34 8.49 +/- 0.43 3.637% * 0.2045% (0.74 0.02 0.02) = 0.009% HB2 LYS+ 20 - HN LYS+ 34 8.64 +/- 0.18 3.237% * 0.2045% (0.74 0.02 0.02) = 0.008% HB3 LEU 7 - HN LYS+ 34 11.13 +/- 0.28 0.746% * 0.0681% (0.25 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 34 12.18 +/- 0.33 0.419% * 0.0762% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 34 13.54 +/- 0.37 0.222% * 0.1192% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 34 11.89 +/- 0.41 0.482% * 0.0484% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 16.72 +/- 0.25 0.063% * 0.1385% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 34 17.76 +/- 0.37 0.044% * 0.1960% (0.71 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 34 30.21 +/- 7.81 0.007% * 0.1192% (0.43 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 34 56.56 +/-12.54 0.000% * 0.2443% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 7.31, residual support = 89.1: O QB ASN 29 - HN ASN 29 2.35 +/- 0.17 99.594% * 98.5028% (0.99 7.31 89.13) = 100.000% kept HE3 LYS+ 32 - HN ASN 29 6.22 +/- 0.37 0.344% * 0.0606% (0.22 0.02 9.03) = 0.000% HB3 ASP- 93 - HN ASN 29 9.51 +/- 1.28 0.035% * 0.1760% (0.64 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASN 29 14.19 +/- 2.84 0.005% * 0.2714% (0.99 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASN 29 10.43 +/- 0.32 0.014% * 0.0756% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASN 29 12.73 +/- 0.19 0.004% * 0.1324% (0.48 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASN 29 15.59 +/- 0.22 0.001% * 0.1975% (0.72 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASN 29 17.85 +/- 0.51 0.001% * 0.2439% (0.89 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASN 29 18.40 +/- 0.20 0.000% * 0.2720% (0.99 0.02 0.02) = 0.000% QB MET 102 - HN ASN 29 17.97 +/- 2.69 0.001% * 0.0678% (0.25 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 695 (9.35, 9.35, 118.89 ppm): 1 diagonal assignment: HN ASN 29 - HN ASN 29 (0.96) kept Peak 696 (4.33, 9.35, 118.89 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 6.4, residual support = 89.1: O HA ASN 29 - HN ASN 29 2.69 +/- 0.02 97.778% * 97.7257% (0.68 6.40 89.13) = 99.996% kept HA ALA 65 - HN ASN 29 5.27 +/- 0.25 1.824% * 0.1373% (0.31 0.02 36.67) = 0.003% HA SER 95 - HN ASN 29 7.46 +/- 0.53 0.241% * 0.3990% (0.89 0.02 0.76) = 0.001% HA LYS+ 66 - HN ASN 29 8.00 +/- 0.22 0.144% * 0.3400% (0.76 0.02 0.02) = 0.001% HA LYS+ 69 - HN ASN 29 13.19 +/- 0.22 0.007% * 0.3716% (0.83 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 29 16.31 +/- 0.34 0.002% * 0.4410% (0.99 0.02 0.02) = 0.000% HA VAL 82 - HN ASN 29 15.01 +/- 0.28 0.003% * 0.1995% (0.45 0.02 0.02) = 0.000% HA ASP- 55 - HN ASN 29 22.28 +/- 0.24 0.000% * 0.3859% (0.86 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.89, 9.35, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.523, support = 6.18, residual support = 26.2: HB3 SER 27 - HN ASN 29 3.21 +/- 0.11 87.866% * 96.8345% (0.52 6.18 26.25) = 99.978% kept QB SER 95 - HN ASN 29 4.71 +/- 0.54 11.327% * 0.1327% (0.22 0.02 0.76) = 0.018% HA LYS+ 33 - HN ASN 29 8.24 +/- 0.21 0.312% * 0.5959% (0.99 0.02 1.01) = 0.002% HA LEU 68 - HN ASN 29 8.54 +/- 0.23 0.255% * 0.3855% (0.64 0.02 0.02) = 0.001% HB3 SER 67 - HN ASN 29 9.81 +/- 0.27 0.110% * 0.3135% (0.52 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 29 9.99 +/- 0.15 0.097% * 0.0919% (0.15 0.02 0.02) = 0.000% HB3 SER 45 - HN ASN 29 13.68 +/- 0.53 0.015% * 0.3855% (0.64 0.02 0.02) = 0.000% HA VAL 38 - HN ASN 29 16.38 +/- 0.17 0.005% * 0.5906% (0.99 0.02 0.02) = 0.000% HB THR 41 - HN ASN 29 15.70 +/- 0.46 0.007% * 0.1327% (0.22 0.02 0.02) = 0.000% HA VAL 39 - HN ASN 29 16.33 +/- 0.28 0.005% * 0.1657% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 29 19.71 +/- 0.27 0.002% * 0.1044% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASN 29 34.78 +/- 4.94 0.000% * 0.2672% (0.45 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 9.47, residual support = 102.6: HA2 GLY 64 - HN ASN 29 2.47 +/- 0.33 100.000% *100.0000% (0.99 9.47 102.58) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.36, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.739, support = 9.77, residual support = 115.1: HB3 LEU 28 - HN ASN 29 3.39 +/- 0.36 84.793% * 58.9491% (0.76 9.85 115.06) = 89.256% kept HG LEU 28 - HN ASN 29 4.77 +/- 0.49 14.974% * 40.1792% (0.56 9.06 115.06) = 10.743% kept HB3 LEU 35 - HN ASN 29 10.17 +/- 0.68 0.133% * 0.0588% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ASN 29 12.60 +/- 0.73 0.035% * 0.1552% (0.99 0.02 0.02) = 0.000% HB3 LEU 7 - HN ASN 29 13.43 +/- 0.30 0.023% * 0.1511% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ASN 29 14.34 +/- 0.21 0.016% * 0.1197% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 29 14.65 +/- 0.32 0.014% * 0.1068% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HN ASN 29 14.93 +/- 0.38 0.012% * 0.0420% (0.27 0.02 0.02) = 0.000% QG LYS+ 109 - HN ASN 29 32.74 +/- 5.21 0.000% * 0.1552% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASN 29 58.81 +/-12.10 0.000% * 0.0588% (0.37 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASN 29 55.91 +/-10.66 0.000% * 0.0242% (0.15 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 700 (2.09, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 8.73, residual support = 115.1: HB2 LEU 28 - HN ASN 29 2.80 +/- 0.27 96.338% * 99.5213% (0.99 8.73 115.06) = 99.998% kept HB2 LEU 31 - HN ASN 29 5.00 +/- 0.15 3.379% * 0.0355% (0.15 0.02 8.18) = 0.001% HB VAL 43 - HN ASN 29 8.04 +/- 0.85 0.226% * 0.1210% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASN 29 10.13 +/- 0.20 0.049% * 0.0573% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HN ASN 29 13.80 +/- 0.19 0.008% * 0.0355% (0.15 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASN 29 23.57 +/- 0.80 0.000% * 0.2294% (0.99 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.85, residual support = 39.6: T HN ASP- 30 - HN ASN 29 2.79 +/- 0.05 99.870% * 99.0933% (0.99 6.85 39.58) = 100.000% kept HN LEU 35 - HN ASN 29 9.20 +/- 0.11 0.078% * 0.1760% (0.60 0.02 0.02) = 0.000% HN LEU 71 - HN ASN 29 10.03 +/- 0.31 0.047% * 0.0990% (0.34 0.02 0.02) = 0.000% HN PHE 91 - HN ASN 29 15.16 +/- 0.58 0.004% * 0.1993% (0.68 0.02 0.02) = 0.000% HN ASP- 54 - HN ASN 29 22.83 +/- 0.23 0.000% * 0.2516% (0.86 0.02 0.02) = 0.000% HN THR 106 - HN ASN 29 28.95 +/- 4.13 0.000% * 0.0508% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HN ASN 29 48.34 +/- 8.45 0.000% * 0.1301% (0.45 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 702 (8.30, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 10.0, residual support = 115.1: T HN LEU 28 - HN ASN 29 2.87 +/- 0.05 99.989% * 98.6297% (0.41 10.00 115.06) = 100.000% kept HN VAL 39 - HN ASN 29 14.12 +/- 0.21 0.007% * 0.2336% (0.48 0.02 0.02) = 0.000% HN MET 102 - HN ASN 29 18.53 +/- 2.67 0.002% * 0.4788% (0.99 0.02 0.02) = 0.000% HN SER 103 - HN ASN 29 20.95 +/- 2.68 0.001% * 0.2910% (0.60 0.02 0.02) = 0.000% HN ASP- 55 - HN ASN 29 22.55 +/- 0.22 0.000% * 0.2336% (0.48 0.02 0.02) = 0.000% HN GLN 56 - HN ASN 29 21.53 +/- 0.33 0.001% * 0.1334% (0.28 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 703 (4.69, 9.35, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 5.44, residual support = 26.2: HA SER 27 - HN ASN 29 4.42 +/- 0.10 93.575% * 98.9750% (0.94 5.44 26.25) = 99.980% kept HA ASP- 63 - HN ASN 29 6.96 +/- 0.31 6.393% * 0.2938% (0.76 0.02 0.02) = 0.020% HA ASN 88 - HN ASN 29 20.10 +/- 0.31 0.011% * 0.3334% (0.86 0.02 0.02) = 0.000% HA MET 18 - HN ASN 29 20.25 +/- 0.18 0.010% * 0.2791% (0.72 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 29 20.02 +/- 0.27 0.011% * 0.1186% (0.31 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.52, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.722, support = 8.85, residual support = 115.1: QD1 LEU 28 - HN ASN 29 4.26 +/- 0.30 100.000% *100.0000% (0.72 8.85 115.06) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.82, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.248, support = 9.03, residual support = 115.0: QD2 LEU 28 - HN ASN 29 4.54 +/- 0.30 89.988% * 96.2463% (0.25 9.03 115.06) = 99.940% kept HG LEU 71 - HN ASN 29 7.95 +/- 0.30 3.335% * 0.5871% (0.68 0.02 0.02) = 0.023% QD2 LEU 61 - HN ASN 29 8.57 +/- 0.57 2.103% * 0.7890% (0.92 0.02 0.02) = 0.019% QG2 ILE 79 - HN ASN 29 8.65 +/- 0.21 2.009% * 0.4497% (0.52 0.02 0.02) = 0.010% QG2 VAL 84 - HN ASN 29 10.22 +/- 0.44 0.746% * 0.4161% (0.48 0.02 0.02) = 0.004% QG1 VAL 84 - HN ASN 29 11.26 +/- 0.62 0.429% * 0.1903% (0.22 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASN 29 10.88 +/- 0.15 0.506% * 0.1497% (0.17 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASN 29 12.03 +/- 0.24 0.278% * 0.2131% (0.25 0.02 0.02) = 0.001% QD2 LEU 7 - HN ASN 29 11.66 +/- 0.53 0.342% * 0.1692% (0.20 0.02 0.02) = 0.001% QG2 VAL 39 - HN ASN 29 12.83 +/- 0.33 0.188% * 0.2377% (0.28 0.02 0.02) = 0.001% QG2 THR 10 - HN ASN 29 14.93 +/- 0.38 0.076% * 0.5518% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 706 (5.20, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASN 29 13.16 +/- 0.23 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.66 A, eliminated. Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.98, residual support = 89.1: T HD21 ASN 29 - HN ASN 29 2.90 +/- 0.35 100.000% *100.0000% (0.52 6.98 89.13) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.91, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.959, support = 5.09, residual support = 39.6: HB2 ASP- 30 - HN ASN 29 4.80 +/- 0.23 82.974% * 97.7378% (0.96 5.10 39.58) = 99.928% kept HB2 ASP- 63 - HN ASN 29 6.69 +/- 0.65 12.988% * 0.3835% (0.96 0.02 0.02) = 0.061% HE3 LYS+ 33 - HN ASN 29 10.70 +/- 1.63 1.638% * 0.2885% (0.72 0.02 1.01) = 0.006% HB2 ASP- 70 - HN ASN 29 11.15 +/- 0.34 0.542% * 0.3835% (0.96 0.02 0.02) = 0.003% HE2 LYS+ 33 - HN ASN 29 10.20 +/- 1.49 1.785% * 0.0786% (0.20 0.02 1.01) = 0.002% HD3 ARG+ 74 - HN ASN 29 17.61 +/- 0.95 0.036% * 0.3895% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASN 29 18.20 +/- 0.76 0.030% * 0.0786% (0.20 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASN 29 25.40 +/- 0.19 0.004% * 0.3563% (0.89 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASN 29 25.85 +/- 0.25 0.003% * 0.3037% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 709 (3.94, 8.34, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.9, support = 1.97, residual support = 1.69: O QA GLY 87 - HN ASN 88 2.91 +/- 0.13 69.546% * 78.6493% (0.92 2.11 1.88) = 90.210% kept QA GLY 86 - HN ASN 88 3.44 +/- 0.39 30.438% * 19.5011% (0.76 0.63 0.02) = 9.790% kept HA GLU- 36 - HN ASN 88 11.81 +/- 0.16 0.015% * 0.7633% (0.94 0.02 0.02) = 0.000% HA LEU 28 - HN ASN 88 18.12 +/- 0.55 0.001% * 0.3928% (0.48 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 88 24.47 +/- 0.46 0.000% * 0.3618% (0.44 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 88 26.38 +/- 0.82 0.000% * 0.3317% (0.41 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 710 (2.77, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 4.08, residual support = 51.5: O QB ASN 88 - HN ASN 88 2.61 +/- 0.14 99.996% * 99.2583% (0.99 4.08 51.49) = 100.000% kept HG2 GLU- 36 - HN ASN 88 14.30 +/- 0.49 0.004% * 0.2561% (0.52 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASN 88 26.14 +/- 0.65 0.000% * 0.4856% (0.99 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.34, 8.34, 118.89 ppm): 1 diagonal assignment: HN ASN 88 - HN ASN 88 (0.92) kept Peak 712 (4.71, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 3.95, residual support = 51.5: O HA ASN 88 - HN ASN 88 2.84 +/- 0.05 99.998% * 98.6194% (0.76 3.95 51.49) = 100.000% kept HA ASP- 63 - HN ASN 88 19.44 +/- 0.76 0.001% * 0.5674% (0.86 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 88 22.88 +/- 1.00 0.000% * 0.6313% (0.96 0.02 0.02) = 0.000% HA SER 27 - HN ASN 88 22.19 +/- 0.55 0.000% * 0.1819% (0.28 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 714 (-1.14, 8.34, 118.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (8.50, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.957, support = 0.0193, residual support = 11.1: HN ASN 12 - HN ASN 88 8.56 +/- 0.37 96.521% * 34.3020% (0.99 0.02 11.47) = 96.692% kept HN GLU- 60 - HN ASN 88 15.31 +/- 1.31 3.308% * 32.5205% (0.94 0.02 0.02) = 3.142% HN LEU 68 - HN ASN 88 24.69 +/- 0.71 0.171% * 33.1775% (0.96 0.02 0.02) = 0.166% Distance limit 4.64 A violated in 20 structures by 3.91 A, eliminated. Peak unassigned. Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 3.62, residual support = 51.5: T HD21 ASN 88 - HN ASN 88 4.13 +/- 0.26 99.968% * 99.0071% (0.98 3.62 51.49) = 100.000% kept HN PHE 16 - HN ASN 88 16.53 +/- 0.35 0.026% * 0.4951% (0.89 0.02 0.02) = 0.000% HN TYR 77 - HN ASN 88 24.06 +/- 0.82 0.003% * 0.2475% (0.44 0.02 0.02) = 0.000% HE21 GLN 56 - HN ASN 88 25.47 +/- 1.90 0.002% * 0.0967% (0.17 0.02 0.02) = 0.000% HN ASP- 75 - HN ASN 88 27.68 +/- 0.80 0.001% * 0.1535% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (4.63, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.489, support = 4.65, residual support = 60.9: O HA ASP- 15 - HN PHE 16 3.34 +/- 0.12 92.390% * 45.4901% (0.49 4.54 51.56) = 91.093% kept HA PRO 17 - HN PHE 16 5.08 +/- 0.13 7.601% * 54.0631% (0.47 5.70 156.89) = 8.907% kept HA ARG+ 47 - HN PHE 16 17.31 +/- 0.38 0.005% * 0.1217% (0.30 0.02 0.02) = 0.000% HA THR 42 - HN PHE 16 18.92 +/- 0.32 0.003% * 0.1298% (0.32 0.02 0.02) = 0.000% HA LEU 61 - HN PHE 16 22.53 +/- 0.37 0.001% * 0.0753% (0.18 0.02 0.02) = 0.000% HA SER 67 - HN PHE 16 26.33 +/- 0.26 0.000% * 0.0753% (0.18 0.02 0.02) = 0.000% HA TRP 117 - HN PHE 16 59.30 +/-18.13 0.000% * 0.0447% (0.11 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 718 (2.92, 7.63, 118.84 ppm): 11 chemical-shift based assignments, quality = 0.488, support = 7.18, residual support = 139.6: O HB3 PHE 16 - HN PHE 16 2.95 +/- 0.14 99.985% * 98.3524% (0.49 7.18 139.65) = 100.000% kept HB2 PHE 51 - HN PHE 16 13.74 +/- 0.40 0.010% * 0.0484% (0.09 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 16 22.83 +/- 0.45 0.000% * 0.2756% (0.49 0.02 0.02) = 0.000% HB2 ASP- 54 - HN PHE 16 20.99 +/- 0.69 0.001% * 0.1564% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN PHE 16 21.67 +/- 1.48 0.001% * 0.1453% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 16 20.82 +/- 1.21 0.001% * 0.0942% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN PHE 16 24.62 +/- 0.87 0.000% * 0.2396% (0.43 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 16 26.07 +/- 0.34 0.000% * 0.2756% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN PHE 16 22.36 +/- 0.73 0.001% * 0.0942% (0.17 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 16 28.96 +/- 0.32 0.000% * 0.2756% (0.49 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 16 40.69 +/-11.68 0.000% * 0.0426% (0.08 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 719 (8.44, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.338, support = 7.74, residual support = 51.6: T HN ASP- 15 - HN PHE 16 2.08 +/- 0.16 99.942% * 99.2932% (0.34 7.74 51.56) = 100.000% kept T HN ALA 13 - HN PHE 16 7.48 +/- 0.33 0.058% * 0.2265% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HN PHE 16 16.74 +/- 0.54 0.000% * 0.0576% (0.08 0.02 0.02) = 0.000% HN LYS+ 69 - HN PHE 16 25.82 +/- 0.28 0.000% * 0.2114% (0.28 0.02 0.02) = 0.000% HN SER 95 - HN PHE 16 27.28 +/- 0.74 0.000% * 0.2114% (0.28 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 720 (5.00, 7.63, 118.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 7.71, residual support = 139.6: O HA PHE 16 - HN PHE 16 2.93 +/- 0.01 100.000% *100.0000% (0.41 7.71 139.65) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 721 (7.63, 7.63, 118.84 ppm): 1 diagonal assignment: HN PHE 16 - HN PHE 16 (0.49) kept Peak 722 (2.48, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.483, support = 5.56, residual support = 51.6: QB ASP- 15 - HN PHE 16 3.33 +/- 0.22 99.975% * 99.2116% (0.48 5.56 51.56) = 100.000% kept HB3 ASP- 83 - HN PHE 16 13.92 +/- 0.61 0.022% * 0.0561% (0.08 0.02 0.02) = 0.000% HB3 ASP- 90 - HN PHE 16 21.14 +/- 0.79 0.002% * 0.3263% (0.44 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 16 21.58 +/- 0.55 0.001% * 0.3567% (0.48 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 16 25.04 +/- 0.35 0.001% * 0.0492% (0.07 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 723 (3.15, 7.63, 118.84 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 6.48, residual support = 139.6: O HB2 PHE 16 - HN PHE 16 3.63 +/- 0.06 99.997% * 99.9548% (0.45 6.48 139.65) = 100.000% kept HA VAL 73 - HN PHE 16 20.48 +/- 0.36 0.003% * 0.0452% (0.07 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.13, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 5.75, residual support = 21.2: QG2 THR 14 - HN PHE 16 3.50 +/- 0.85 95.781% * 98.1257% (0.44 5.75 21.21) = 99.986% kept QG2 THR 10 - HN PHE 16 6.47 +/- 0.32 3.904% * 0.3247% (0.42 0.02 0.02) = 0.013% HG3 ARG+ 78 - HN PHE 16 10.98 +/- 0.67 0.179% * 0.3673% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN PHE 16 14.05 +/- 0.20 0.036% * 0.2763% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN PHE 16 12.03 +/- 0.18 0.092% * 0.0666% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - HN PHE 16 22.66 +/- 0.63 0.002% * 0.3673% (0.48 0.02 0.02) = 0.000% QG2 THR 2 - HN PHE 16 23.12 +/- 1.15 0.002% * 0.3301% (0.43 0.02 0.02) = 0.000% QG2 THR 111 - HN PHE 16 37.89 +/-12.42 0.002% * 0.0666% (0.09 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN PHE 16 24.60 +/- 0.50 0.001% * 0.0753% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.28, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.319, support = 8.6, residual support = 139.6: QD PHE 16 - HN PHE 16 2.91 +/- 0.12 99.920% * 99.0853% (0.32 8.60 139.65) = 100.000% kept HE1 HIS 80 - HN PHE 16 9.75 +/- 0.33 0.078% * 0.3368% (0.47 0.02 0.02) = 0.000% QE PHE 91 - HN PHE 16 17.51 +/- 0.49 0.002% * 0.3193% (0.44 0.02 0.02) = 0.000% HN ASP- 63 - HN PHE 16 23.70 +/- 0.34 0.000% * 0.2586% (0.36 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 726 (4.17, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 3.46, residual support = 21.2: HB THR 14 - HN PHE 16 3.82 +/- 0.19 99.936% * 96.6895% (0.47 3.46 21.21) = 100.000% kept HA LEU 37 - HN PHE 16 15.45 +/- 0.36 0.024% * 0.5789% (0.48 0.02 0.02) = 0.000% HA GLU- 89 - HN PHE 16 17.85 +/- 0.74 0.010% * 0.5789% (0.48 0.02 0.02) = 0.000% HA VAL 84 - HN PHE 16 17.32 +/- 0.44 0.012% * 0.4729% (0.39 0.02 0.02) = 0.000% HA1 GLY 76 - HN PHE 16 17.33 +/- 0.46 0.012% * 0.1642% (0.14 0.02 0.02) = 0.000% HA THR 85 - HN PHE 16 20.49 +/- 0.39 0.004% * 0.3107% (0.26 0.02 0.02) = 0.000% HA GLU- 98 - HN PHE 16 31.20 +/- 2.08 0.000% * 0.5123% (0.43 0.02 0.02) = 0.000% HA THR 2 - HN PHE 16 29.42 +/- 0.26 0.000% * 0.1473% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HN PHE 16 61.64 +/-17.98 0.000% * 0.5452% (0.45 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.442, support = 3.46, residual support = 21.2: HA THR 14 - HN PHE 16 3.83 +/- 0.05 97.963% * 96.8941% (0.44 3.46 21.21) = 99.991% kept HA ALA 13 - HN PHE 16 7.97 +/- 0.12 1.205% * 0.4999% (0.39 0.02 0.02) = 0.006% HB THR 11 - HN PHE 16 8.52 +/- 0.25 0.820% * 0.2799% (0.22 0.02 0.02) = 0.002% HA ASP- 90 - HN PHE 16 20.14 +/- 0.66 0.005% * 0.6188% (0.49 0.02 0.02) = 0.000% HA THR 62 - HN PHE 16 22.33 +/- 0.66 0.003% * 0.6188% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN PHE 16 22.44 +/- 0.39 0.002% * 0.2567% (0.20 0.02 0.02) = 0.000% HA ASP- 93 - HN PHE 16 24.23 +/- 0.70 0.002% * 0.3786% (0.30 0.02 0.02) = 0.000% HA MET 96 - HN PHE 16 29.85 +/- 1.44 0.000% * 0.4533% (0.36 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 729 (-1.14, 7.63, 118.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 730 (4.86, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 0.0196, residual support = 0.0196: HA THR 10 - HN PHE 16 5.94 +/- 0.28 98.876% * 14.1873% (0.22 0.02 0.02) = 97.835% kept HA ILE 79 - HN PHE 16 13.86 +/- 0.33 0.621% * 25.3390% (0.39 0.02 0.02) = 1.098% HA ASP- 83 - HN PHE 16 14.86 +/- 0.36 0.413% * 30.5392% (0.48 0.02 0.02) = 0.880% HA ASP- 54 - HN PHE 16 19.22 +/- 0.57 0.089% * 29.9345% (0.47 0.02 0.02) = 0.187% Distance limit 5.50 A violated in 18 structures by 0.46 A, eliminated. Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.879, support = 4.54, residual support = 47.9: O HB VAL 82 - HN VAL 82 3.34 +/- 0.16 91.910% * 97.6623% (0.88 4.54 47.91) = 99.980% kept QB LYS+ 32 - HN VAL 82 6.00 +/- 0.38 2.952% * 0.4306% (0.88 0.02 0.02) = 0.014% HB2 LEU 35 - HN VAL 82 6.03 +/- 0.45 3.127% * 0.0860% (0.18 0.02 0.26) = 0.003% HG LEU 35 - HN VAL 82 7.04 +/- 0.85 1.395% * 0.0860% (0.18 0.02 0.26) = 0.001% QB GLU- 60 - HN VAL 82 8.69 +/- 0.53 0.325% * 0.1948% (0.40 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN VAL 82 9.26 +/- 0.53 0.221% * 0.2460% (0.50 0.02 0.02) = 0.001% HB2 LEU 50 - HN VAL 82 12.36 +/- 0.21 0.036% * 0.2984% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 82 14.43 +/- 0.49 0.015% * 0.3155% (0.64 0.02 0.02) = 0.000% HG3 PRO 17 - HN VAL 82 15.29 +/- 0.53 0.010% * 0.4258% (0.87 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 82 17.32 +/- 2.21 0.007% * 0.0761% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 82 21.48 +/- 0.30 0.001% * 0.1786% (0.36 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.678, support = 4.43, residual support = 47.9: QG1 VAL 82 - HN VAL 82 2.23 +/- 0.29 99.569% * 95.8955% (0.68 4.43 47.91) = 99.994% kept QG2 THR 10 - HN VAL 82 6.71 +/- 0.27 0.155% * 3.2878% (0.25 0.40 0.02) = 0.005% QD1 LEU 31 - HN VAL 82 7.10 +/- 0.55 0.174% * 0.0992% (0.16 0.02 0.02) = 0.000% QD1 ILE 79 - HN VAL 82 7.68 +/- 0.13 0.078% * 0.1748% (0.27 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 82 10.12 +/- 0.86 0.015% * 0.1748% (0.27 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 82 11.38 +/- 0.28 0.008% * 0.1932% (0.30 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 82 18.76 +/- 0.28 0.000% * 0.1748% (0.27 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 733 (5.24, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.76, residual support = 21.0: O HA ALA 81 - HN VAL 82 2.22 +/- 0.04 99.990% * 99.1878% (0.88 3.76 21.04) = 100.000% kept HA LEU 50 - HN VAL 82 10.40 +/- 0.19 0.010% * 0.3862% (0.64 0.02 0.02) = 0.000% HA TYR 22 - HN VAL 82 16.39 +/- 0.31 0.001% * 0.4259% (0.71 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 734 (8.61, 8.62, 118.62 ppm): 1 diagonal assignment: HN VAL 82 - HN VAL 82 (0.77) kept Peak 735 (1.07, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 2.73, residual support = 21.0: QB ALA 81 - HN VAL 82 3.16 +/- 0.17 98.386% * 86.6345% (0.88 2.73 21.04) = 99.820% kept QG2 THR 10 - HN VAL 82 6.71 +/- 0.27 1.224% * 12.4637% (0.86 0.40 0.02) = 0.179% HG3 LYS+ 32 - HN VAL 82 8.72 +/- 0.86 0.306% * 0.1778% (0.25 0.02 0.02) = 0.001% HB3 LEU 50 - HN VAL 82 11.19 +/- 0.19 0.052% * 0.3620% (0.50 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 82 12.16 +/- 0.35 0.031% * 0.3620% (0.50 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 737 (9.06, 8.62, 118.62 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 8.71, residual support = 45.8: T HN ARG+ 47 - HN VAL 82 2.33 +/- 0.19 100.000% *100.0000% (0.87 8.71 45.79) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 738 (4.31, 8.62, 118.62 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 3.74, residual support = 47.9: O HA VAL 82 - HN VAL 82 2.91 +/- 0.03 99.985% * 98.1568% (0.89 3.74 47.91) = 100.000% kept HB2 SER 27 - HN VAL 82 15.44 +/- 0.33 0.005% * 0.3817% (0.64 0.02 0.02) = 0.000% HA SER 95 - HN VAL 82 15.73 +/- 0.79 0.004% * 0.3611% (0.61 0.02 0.02) = 0.000% HA ASP- 55 - HN VAL 82 16.47 +/- 0.32 0.003% * 0.3817% (0.64 0.02 0.02) = 0.000% HA ASP- 75 - HN VAL 82 18.01 +/- 0.16 0.002% * 0.2558% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - HN VAL 82 19.81 +/- 0.25 0.001% * 0.0811% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 82 39.39 +/- 9.60 0.000% * 0.2357% (0.40 0.02 0.02) = 0.000% HA THR 111 - HN VAL 82 44.00 +/-10.18 0.000% * 0.1461% (0.25 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 740 (0.86, 8.62, 118.62 ppm): 13 chemical-shift based assignments, quality = 0.604, support = 2.69, residual support = 6.38: QG2 VAL 39 - HN VAL 82 4.13 +/- 0.30 42.423% * 71.7126% (0.64 3.09 7.17) = 82.199% kept QG2 VAL 84 - HN VAL 82 4.08 +/- 0.16 44.360% * 14.2512% (0.43 0.92 2.85) = 17.081% kept QG2 THR 10 - HN VAL 82 6.71 +/- 0.27 2.277% * 9.6690% (0.66 0.40 0.02) = 0.595% QG2 ILE 9 - HN VAL 82 6.44 +/- 0.30 2.911% * 0.4890% (0.68 0.02 0.02) = 0.038% QG1 VAL 84 - HN VAL 82 6.57 +/- 0.21 2.516% * 0.5124% (0.71 0.02 2.85) = 0.035% QG2 ILE 79 - HN VAL 82 6.02 +/- 0.03 4.188% * 0.2869% (0.40 0.02 0.02) = 0.032% QD1 ILE 9 - HN VAL 82 7.87 +/- 0.26 0.854% * 0.5551% (0.77 0.02 0.02) = 0.013% QD2 LEU 37 - HN VAL 82 9.79 +/- 0.50 0.237% * 0.6385% (0.89 0.02 0.02) = 0.004% QD1 LEU 7 - HN VAL 82 11.37 +/- 0.70 0.100% * 0.3881% (0.54 0.02 0.02) = 0.001% QD1 LEU 50 - HN VAL 82 11.98 +/- 0.14 0.068% * 0.5345% (0.74 0.02 0.02) = 0.001% QD1 LEU 68 - HN VAL 82 12.42 +/- 0.33 0.055% * 0.6385% (0.89 0.02 0.02) = 0.001% HG LEU 71 - HN VAL 82 16.27 +/- 0.33 0.011% * 0.1975% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 82 43.27 +/- 9.21 0.000% * 0.1266% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 741 (2.01, 8.62, 118.62 ppm): 14 chemical-shift based assignments, quality = 0.885, support = 2.7, residual support = 17.2: HG3 MET 46 - HN VAL 82 4.81 +/- 0.17 91.638% * 94.3865% (0.89 2.70 17.17) = 99.947% kept HG3 GLU- 60 - HN VAL 82 8.33 +/- 0.55 3.745% * 0.6469% (0.82 0.02 0.02) = 0.028% HB ILE 9 - HN VAL 82 10.04 +/- 0.35 1.153% * 0.6629% (0.84 0.02 0.02) = 0.009% HB ILE 79 - HN VAL 82 9.38 +/- 0.07 1.683% * 0.4250% (0.54 0.02 0.02) = 0.008% QB MET 18 - HN VAL 82 10.18 +/- 0.32 1.055% * 0.3142% (0.40 0.02 0.02) = 0.004% HB3 LYS+ 34 - HN VAL 82 12.39 +/- 0.37 0.324% * 0.6992% (0.89 0.02 0.02) = 0.003% HB3 MET 26 - HN VAL 82 15.99 +/- 0.54 0.069% * 0.4250% (0.54 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 82 18.20 +/- 3.15 0.064% * 0.4250% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 82 17.04 +/- 0.36 0.047% * 0.5089% (0.64 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 82 17.52 +/- 2.42 0.063% * 0.2163% (0.27 0.02 0.02) = 0.000% QG MET 96 - HN VAL 82 16.60 +/- 1.63 0.069% * 0.1747% (0.22 0.02 0.02) = 0.000% QG MET 102 - HN VAL 82 23.55 +/- 4.95 0.018% * 0.6079% (0.77 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 82 15.91 +/- 0.47 0.072% * 0.1387% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 82 50.96 +/-10.98 0.000% * 0.3687% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.609, support = 2.71, residual support = 17.1: HA MET 46 - HN VAL 82 4.20 +/- 0.14 72.964% * 99.5990% (0.61 2.71 17.17) = 99.851% kept HA THR 11 - HN VAL 82 4.97 +/- 0.16 27.036% * 0.4010% (0.33 0.02 0.02) = 0.149% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 743 (1.58, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.863, support = 3.18, residual support = 42.7: HG2 ARG+ 47 - HN VAL 82 5.41 +/- 0.23 78.352% * 74.2050% (0.89 3.30 45.79) = 92.807% kept HB3 GLN 49 - HN VAL 82 7.16 +/- 0.96 19.343% * 23.2612% (0.57 1.60 2.95) = 7.182% kept HG3 LYS+ 34 - HN VAL 82 11.86 +/- 0.42 0.713% * 0.4040% (0.80 0.02 0.02) = 0.005% HB2 LEU 57 - HN VAL 82 14.14 +/- 0.57 0.259% * 0.4415% (0.87 0.02 0.02) = 0.002% QD LYS+ 58 - HN VAL 82 14.22 +/- 0.44 0.244% * 0.4465% (0.88 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN VAL 82 12.95 +/- 0.38 0.424% * 0.1964% (0.39 0.02 0.02) = 0.001% HB3 LEU 37 - HN VAL 82 12.67 +/- 0.62 0.496% * 0.1537% (0.30 0.02 0.02) = 0.001% QD LYS+ 66 - HN VAL 82 15.48 +/- 0.36 0.143% * 0.2732% (0.54 0.02 0.02) = 0.001% QD LYS+ 69 - HN VAL 82 20.55 +/- 0.50 0.026% * 0.1691% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 82 47.99 +/-10.54 0.001% * 0.4495% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.32, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.381, support = 2.09, residual support = 9.57: HG12 ILE 48 - HN VAL 82 5.70 +/- 0.52 41.480% * 52.1234% (0.25 3.04 15.82) = 59.906% kept HB3 LEU 35 - HN VAL 82 5.76 +/- 0.50 39.066% * 33.4762% (0.64 0.75 0.26) = 36.236% kept QG2 THR 10 - HN VAL 82 6.71 +/- 0.27 16.118% * 8.5178% (0.30 0.40 0.02) = 3.804% HG2 LYS+ 20 - HN VAL 82 11.66 +/- 0.40 0.538% * 1.2295% (0.89 0.02 0.02) = 0.018% HB3 LEU 28 - HN VAL 82 10.23 +/- 0.72 1.330% * 0.4203% (0.30 0.02 0.02) = 0.015% HB2 LYS+ 20 - HN VAL 82 12.03 +/- 0.35 0.445% * 0.4203% (0.30 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN VAL 82 12.95 +/- 0.38 0.297% * 0.6054% (0.44 0.02 0.02) = 0.005% HG3 LYS+ 58 - HN VAL 82 14.60 +/- 0.42 0.144% * 1.2079% (0.87 0.02 0.02) = 0.005% QG LYS+ 92 - HN VAL 82 12.01 +/- 1.09 0.544% * 0.3073% (0.22 0.02 0.02) = 0.005% HB3 LYS+ 21 - HN VAL 82 18.17 +/- 0.34 0.037% * 0.7972% (0.57 0.02 0.02) = 0.001% QG LYS+ 120 - HN VAL 82 60.50 +/-12.94 0.000% * 0.8948% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 0.0192, residual support = 0.0192: HN LYS+ 32 - HN VAL 82 9.00 +/- 0.36 93.986% * 59.6015% (0.54 0.02 0.02) = 95.843% kept HN LYS+ 20 - HN VAL 82 14.28 +/- 0.34 6.014% * 40.3985% (0.36 0.02 0.02) = 4.157% Distance limit 5.45 A violated in 20 structures by 3.56 A, eliminated. Peak unassigned. Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.38, residual support = 26.9: O HB3 ASP- 55 - HN ASP- 55 3.92 +/- 0.04 99.997% * 99.1903% (0.46 3.38 26.92) = 100.000% kept HG3 MET 26 - HN ASP- 55 22.27 +/- 0.45 0.003% * 0.8097% (0.63 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 747 (4.33, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 3.38, residual support = 26.9: O HA ASP- 55 - HN ASP- 55 2.19 +/- 0.01 99.996% * 96.0684% (0.66 3.38 26.92) = 100.000% kept HA ASP- 75 - HN ASP- 55 12.30 +/- 0.36 0.003% * 0.7033% (0.82 0.02 0.02) = 0.000% HA LYS+ 69 - HN ASP- 55 17.05 +/- 0.29 0.000% * 0.6863% (0.80 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 55 18.83 +/- 0.27 0.000% * 0.2536% (0.30 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 55 23.27 +/- 0.26 0.000% * 0.5953% (0.69 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 55 24.11 +/- 0.20 0.000% * 0.6449% (0.75 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 55 25.59 +/- 0.60 0.000% * 0.5953% (0.69 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 55 21.63 +/- 0.51 0.000% * 0.1471% (0.17 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 55 25.51 +/- 0.17 0.000% * 0.3057% (0.36 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 748 (8.08, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.5, residual support = 22.9: T HN ASP- 54 - HN ASP- 55 2.44 +/- 0.08 99.999% * 99.1781% (0.87 7.50 22.86) = 100.000% kept T HN LEU 71 - HN ASP- 55 17.79 +/- 0.25 0.001% * 0.1710% (0.56 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 55 22.99 +/- 0.19 0.000% * 0.2209% (0.72 0.02 0.02) = 0.000% HN LEU 35 - HN ASP- 55 20.76 +/- 0.25 0.000% * 0.0816% (0.27 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 55 22.41 +/- 0.86 0.000% * 0.0992% (0.33 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 55 25.20 +/- 0.38 0.000% * 0.0523% (0.17 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 55 46.49 +/- 6.99 0.000% * 0.1087% (0.36 0.02 0.02) = 0.000% HN VAL 114 - HN ASP- 55 60.65 +/-14.35 0.000% * 0.0523% (0.17 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 55 70.75 +/-18.48 0.000% * 0.0358% (0.12 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.28, 8.28, 118.51 ppm): 1 diagonal assignment: HN ASP- 55 - HN ASP- 55 (0.84) kept Peak 750 (4.84, 8.28, 118.51 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 3.93, residual support = 22.9: O HA ASP- 54 - HN ASP- 55 2.78 +/- 0.02 99.965% * 97.0623% (0.39 3.93 22.86) = 100.000% kept HA ILE 79 - HN ASP- 55 11.06 +/- 0.18 0.025% * 0.7131% (0.56 0.02 0.02) = 0.000% HA THR 10 - HN ASP- 55 13.73 +/- 0.37 0.007% * 1.0428% (0.82 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 55 16.68 +/- 0.50 0.002% * 0.9887% (0.78 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 55 22.48 +/- 0.24 0.000% * 0.1931% (0.15 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 751 (3.77, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 3.25, residual support = 17.4: HA2 GLY 53 - HN ASP- 55 5.03 +/- 0.05 99.995% * 99.7095% (0.78 3.25 17.36) = 100.000% kept HA2 GLY 40 - HN ASP- 55 26.28 +/- 0.39 0.005% * 0.1707% (0.22 0.02 0.02) = 0.000% HA2 GLY 108 - HN ASP- 55 51.01 +/- 9.20 0.000% * 0.1199% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.08, residual support = 17.4: HA1 GLY 53 - HN ASP- 55 4.78 +/- 0.03 99.998% * 98.9781% (0.87 3.08 17.36) = 100.000% kept HA VAL 97 - HN ASP- 55 30.62 +/- 1.28 0.002% * 0.6313% (0.85 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 55 61.46 +/-14.55 0.000% * 0.3906% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 753 (2.94, 8.28, 118.51 ppm): 11 chemical-shift based assignments, quality = 0.422, support = 3.71, residual support = 26.9: O HB2 ASP- 55 - HN ASP- 55 3.23 +/- 0.06 98.000% * 93.6071% (0.42 3.71 26.92) = 99.981% kept HB2 PHE 51 - HN ASP- 55 6.44 +/- 0.09 1.580% * 0.8668% (0.72 0.02 5.53) = 0.015% HE3 LYS+ 58 - HN ASP- 55 8.54 +/- 0.90 0.393% * 1.0172% (0.85 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN ASP- 55 14.02 +/- 1.15 0.018% * 0.2054% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 55 17.95 +/- 0.69 0.003% * 0.5460% (0.46 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 55 20.94 +/- 0.49 0.001% * 0.6294% (0.53 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 55 20.74 +/- 0.22 0.001% * 0.4266% (0.36 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 55 21.10 +/- 0.24 0.001% * 0.4266% (0.36 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 55 26.68 +/- 0.46 0.000% * 1.0172% (0.85 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 55 23.12 +/- 0.37 0.001% * 0.4266% (0.36 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 55 49.41 +/- 8.92 0.000% * 0.8310% (0.69 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.82, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 4.61, residual support = 17.4: T HN GLY 53 - HN ASP- 55 4.43 +/- 0.15 99.999% * 99.9010% (0.75 4.61 17.36) = 100.000% kept HN VAL 97 - HN ASP- 55 29.98 +/- 1.23 0.001% * 0.0990% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.55, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 6.09, residual support = 56.1: O HB3 LYS+ 69 - HN LYS+ 69 2.45 +/- 0.38 90.626% * 51.6708% (0.93 6.09 56.10) = 91.516% kept QD LYS+ 69 - HN LYS+ 69 4.18 +/- 0.38 9.112% * 47.6377% (0.86 6.12 56.10) = 8.484% kept HG2 LYS+ 66 - HN LYS+ 69 6.79 +/- 0.30 0.213% * 0.0944% (0.52 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 69 9.93 +/- 0.89 0.028% * 0.1557% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 69 13.01 +/- 0.25 0.005% * 0.1078% (0.59 0.02 0.02) = 0.000% QD LYS+ 58 - HN LYS+ 69 11.68 +/- 1.50 0.010% * 0.0355% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 69 13.45 +/- 0.74 0.004% * 0.0612% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 69 15.85 +/- 0.66 0.001% * 0.1557% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 69 19.23 +/- 0.68 0.000% * 0.0314% (0.17 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 69 57.44 +/-14.16 0.000% * 0.0499% (0.27 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.89, 8.45, 118.33 ppm): 11 chemical-shift based assignments, quality = 0.275, support = 5.82, residual support = 56.1: O HB2 LYS+ 69 - HN LYS+ 69 2.63 +/- 0.28 99.093% * 92.7702% (0.27 5.82 56.10) = 99.990% kept HG3 GLU- 3 - HN LYS+ 69 6.15 +/- 0.17 0.778% * 1.1230% (0.97 0.02 0.02) = 0.010% HB2 LYS+ 66 - HN LYS+ 69 8.35 +/- 0.39 0.115% * 0.6487% (0.56 0.02 0.02) = 0.001% HB3 LYS+ 33 - HN LYS+ 69 14.85 +/- 0.56 0.004% * 0.9174% (0.79 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 69 16.19 +/- 1.26 0.002% * 0.5137% (0.44 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 69 15.21 +/- 0.25 0.003% * 0.2857% (0.25 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 69 19.11 +/- 1.84 0.001% * 0.6487% (0.56 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 69 23.44 +/- 3.15 0.001% * 1.0576% (0.91 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 69 20.69 +/- 0.55 0.001% * 0.9174% (0.79 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 69 21.16 +/- 0.36 0.000% * 0.8320% (0.72 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 69 18.14 +/- 0.73 0.001% * 0.2857% (0.25 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 757 (8.45, 8.45, 118.33 ppm): 1 diagonal assignment: HN LYS+ 69 - HN LYS+ 69 (0.99) kept Peak 758 (4.34, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 5.72, residual support = 50.7: O HA LYS+ 69 - HN LYS+ 69 2.75 +/- 0.01 63.149% * 70.3113% (0.95 6.01 56.10) = 80.941% kept HB2 SER 67 - HN LYS+ 69 3.12 +/- 0.51 36.514% * 28.6322% (0.52 4.49 27.60) = 19.058% kept HA LYS+ 66 - HN LYS+ 69 7.86 +/- 0.07 0.117% * 0.2402% (0.98 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 69 7.54 +/- 0.29 0.156% * 0.0424% (0.17 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 69 9.34 +/- 0.35 0.042% * 0.1470% (0.60 0.02 0.02) = 0.000% HA ALA 65 - HN LYS+ 69 11.17 +/- 0.05 0.014% * 0.1940% (0.79 0.02 0.02) = 0.000% HA ASN 29 - HN LYS+ 69 13.52 +/- 0.19 0.005% * 0.2423% (0.99 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 69 15.26 +/- 0.35 0.002% * 0.0996% (0.41 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 69 19.57 +/- 0.15 0.000% * 0.0909% (0.37 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 759 (6.43, 8.45, 118.33 ppm): 1 chemical-shift based assignment, quality = 0.886, support = 5.89, residual support = 29.0: QE TYR 5 - HN LYS+ 69 2.80 +/- 0.20 100.000% *100.0000% (0.89 5.89 29.01) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 0.0186, residual support = 0.0186: HG3 LYS+ 66 - HN LYS+ 69 5.58 +/- 0.18 90.610% * 17.7827% (0.91 0.02 0.02) = 92.922% kept HB2 ARG+ 74 - HN LYS+ 69 8.89 +/- 0.25 5.724% * 10.1351% (0.52 0.02 0.02) = 3.346% QB ALA 65 - HN LYS+ 69 10.14 +/- 0.13 2.577% * 18.5909% (0.95 0.02 0.02) = 2.763% HB3 LYS+ 58 - HN LYS+ 69 13.01 +/- 0.25 0.576% * 18.2613% (0.94 0.02 0.02) = 0.607% HG2 LYS+ 58 - HN LYS+ 69 14.14 +/- 0.47 0.357% * 15.4252% (0.79 0.02 0.02) = 0.317% QG2 THR 10 - HN LYS+ 69 16.75 +/- 0.28 0.127% * 3.1987% (0.16 0.02 0.02) = 0.023% QB ALA 13 - HN LYS+ 69 21.48 +/- 0.18 0.028% * 13.2324% (0.68 0.02 0.02) = 0.022% QG LYS+ 119 - HN LYS+ 69 58.48 +/-15.02 0.001% * 3.3737% (0.17 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 20 structures by 0.60 A, eliminated. Peak unassigned. Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 5.71, residual support = 32.9: HA ALA 24 - HN LYS+ 69 3.18 +/- 0.11 97.195% * 99.3557% (0.95 5.71 32.92) = 99.996% kept HA2 GLY 25 - HN LYS+ 69 5.75 +/- 0.12 2.795% * 0.1354% (0.37 0.02 5.73) = 0.004% HA LYS+ 32 - HN LYS+ 69 14.70 +/- 0.24 0.010% * 0.1757% (0.48 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 69 24.46 +/- 0.49 0.000% * 0.3332% (0.91 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.13, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 6.91, residual support = 45.5: HB3 LEU 68 - HN LYS+ 69 3.22 +/- 0.48 98.776% * 98.5653% (0.95 6.91 45.54) = 99.999% kept QG2 THR 2 - HN LYS+ 69 9.22 +/- 0.35 0.234% * 0.2562% (0.86 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LYS+ 69 7.57 +/- 1.05 0.946% * 0.0585% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LYS+ 69 13.94 +/- 0.16 0.021% * 0.2145% (0.72 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 69 16.28 +/- 0.40 0.008% * 0.2851% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 16.75 +/- 0.28 0.007% * 0.2521% (0.84 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 69 19.74 +/- 0.39 0.003% * 0.2649% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 69 16.96 +/- 0.15 0.006% * 0.0517% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 69 38.53 +/- 8.31 0.000% * 0.0517% (0.17 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 763 (0.62, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 5.36, residual support = 32.9: QB ALA 24 - HN LYS+ 69 2.96 +/- 0.06 99.731% * 99.4421% (0.99 5.36 32.92) = 99.999% kept QG1 VAL 4 - HN LYS+ 69 8.24 +/- 0.13 0.216% * 0.3218% (0.86 0.02 0.02) = 0.001% QD1 LEU 35 - HN LYS+ 69 11.54 +/- 0.20 0.029% * 0.1145% (0.30 0.02 0.02) = 0.000% QD1 ILE 48 - HN LYS+ 69 12.23 +/- 0.31 0.021% * 0.0572% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 16.75 +/- 0.28 0.003% * 0.0644% (0.17 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.86, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.934, support = 7.1, residual support = 45.5: QD1 LEU 68 - HN LYS+ 69 4.55 +/- 0.25 69.903% * 97.9147% (0.93 7.10 45.54) = 99.955% kept HG LEU 71 - HN LYS+ 69 5.52 +/- 0.07 22.469% * 0.0577% (0.20 0.02 7.43) = 0.019% QD1 LEU 7 - HN LYS+ 69 7.30 +/- 0.23 4.176% * 0.2229% (0.76 0.02 0.02) = 0.014% QD1 LEU 50 - HN LYS+ 69 7.87 +/- 0.22 2.680% * 0.2759% (0.93 0.02 0.02) = 0.011% QD1 ILE 9 - HN LYS+ 69 12.15 +/- 0.11 0.197% * 0.2118% (0.72 0.02 0.02) = 0.001% QG2 ILE 79 - HN LYS+ 69 10.75 +/- 0.18 0.409% * 0.0900% (0.30 0.02 0.02) = 0.001% QG2 ILE 9 - HN LYS+ 69 14.96 +/- 0.15 0.056% * 0.1769% (0.60 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 69 16.91 +/- 1.24 0.029% * 0.2859% (0.97 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 16.75 +/- 0.28 0.029% * 0.2210% (0.75 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 69 19.06 +/- 0.44 0.013% * 0.1887% (0.64 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 69 17.34 +/- 0.34 0.023% * 0.0995% (0.34 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 69 18.91 +/- 0.25 0.014% * 0.1651% (0.56 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 69 45.16 +/-10.13 0.000% * 0.0900% (0.30 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 766 (2.19, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 7.55, residual support = 45.5: HB2 LEU 68 - HN LYS+ 69 3.10 +/- 0.53 86.088% * 45.0386% (0.89 7.43 45.54) = 84.914% kept HG LEU 68 - HN LYS+ 69 4.66 +/- 0.48 12.752% * 54.0079% (0.95 8.28 45.54) = 15.083% kept HG2 GLU- 3 - HN LYS+ 69 7.67 +/- 0.19 0.505% * 0.1340% (0.98 0.02 0.02) = 0.001% HB2 MET 26 - HN LYS+ 69 7.46 +/- 0.65 0.492% * 0.1305% (0.95 0.02 0.02) = 0.001% HG2 PRO 23 - HN LYS+ 69 9.48 +/- 0.15 0.130% * 0.0417% (0.30 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 69 13.22 +/- 0.39 0.019% * 0.0237% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - HN LYS+ 69 19.06 +/- 2.31 0.002% * 0.0982% (0.72 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 69 19.30 +/- 0.34 0.002% * 0.1213% (0.89 0.02 0.02) = 0.000% QG GLU- 89 - HN LYS+ 69 20.99 +/- 0.49 0.001% * 0.1305% (0.95 0.02 0.02) = 0.000% HG2 GLN 49 - HN LYS+ 69 16.59 +/- 0.44 0.005% * 0.0209% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LYS+ 69 21.52 +/- 0.24 0.001% * 0.0982% (0.72 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LYS+ 69 19.33 +/- 0.30 0.002% * 0.0461% (0.34 0.02 0.02) = 0.000% QG GLU- 101 - HN LYS+ 69 23.81 +/- 3.65 0.001% * 0.1083% (0.79 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.973, support = 7.39, residual support = 41.6: O HA LEU 68 - HN LYS+ 69 3.61 +/- 0.00 69.768% * 59.9721% (0.97 8.02 45.54) = 77.974% kept HB3 SER 67 - HN LYS+ 69 4.26 +/- 0.69 30.177% * 39.1666% (0.99 5.14 27.60) = 22.026% kept QB SER 95 - HN LYS+ 69 12.39 +/- 0.19 0.043% * 0.1274% (0.83 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 69 16.98 +/- 0.24 0.007% * 0.0802% (0.52 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 69 22.78 +/- 0.20 0.001% * 0.1368% (0.89 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 69 23.71 +/- 0.44 0.001% * 0.1495% (0.97 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 69 24.25 +/- 0.43 0.001% * 0.1274% (0.83 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 69 21.92 +/- 0.25 0.001% * 0.0684% (0.44 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 69 24.50 +/- 0.45 0.001% * 0.0206% (0.13 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 69 41.18 +/- 6.86 0.000% * 0.1511% (0.98 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 768 (2.90, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.678, support = 5.25, residual support = 54.6: HB2 ASP- 70 - HN LYS+ 69 4.69 +/- 0.07 91.362% * 97.2449% (0.68 5.25 54.59) = 99.955% kept HD3 ARG+ 74 - HN LYS+ 69 7.92 +/- 1.29 6.429% * 0.4975% (0.91 0.02 0.02) = 0.036% HB2 ASP- 63 - HN LYS+ 69 9.54 +/- 0.20 1.308% * 0.3702% (0.68 0.02 0.02) = 0.005% HB2 ASP- 30 - HN LYS+ 69 10.25 +/- 0.24 0.851% * 0.3702% (0.68 0.02 0.02) = 0.004% HE3 LYS+ 33 - HN LYS+ 69 18.51 +/- 1.50 0.029% * 0.5282% (0.97 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 69 21.29 +/- 0.32 0.010% * 0.5341% (0.98 0.02 0.02) = 0.000% HB3 TYR 100 - HN LYS+ 69 25.08 +/- 3.54 0.007% * 0.1498% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 69 27.11 +/- 0.29 0.002% * 0.3051% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 769 (4.08, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 1.17, residual support = 5.73: HA1 GLY 25 - HN LYS+ 69 4.31 +/- 0.13 99.995% * 95.4210% (0.93 1.17 5.73) = 100.000% kept HB2 SER 45 - HN LYS+ 69 23.41 +/- 0.42 0.004% * 1.1808% (0.68 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 69 36.58 +/- 5.83 0.001% * 1.3765% (0.79 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 69 37.19 +/- 5.92 0.000% * 0.6452% (0.37 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 69 67.09 +/-17.74 0.000% * 1.3765% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 3.57, residual support = 20.2: O HA ALA 65 - HN ALA 65 2.88 +/- 0.08 90.034% * 47.5585% (0.40 3.55 19.14) = 91.636% kept HA LYS+ 66 - HN ALA 65 4.35 +/- 0.11 7.606% * 51.3460% (0.40 3.83 31.39) = 8.358% kept HA SER 95 - HN ALA 65 5.73 +/- 0.50 1.773% * 0.0807% (0.12 0.02 5.06) = 0.003% HA ASN 29 - HN ALA 65 7.12 +/- 0.40 0.406% * 0.2802% (0.42 0.02 36.67) = 0.002% HB2 SER 67 - HN ALA 65 8.39 +/- 0.44 0.152% * 0.1994% (0.30 0.02 0.02) = 0.001% HA LYS+ 69 - HN ALA 65 11.52 +/- 0.25 0.022% * 0.2519% (0.38 0.02 0.02) = 0.000% HA VAL 4 - HN ALA 65 15.31 +/- 0.66 0.004% * 0.0807% (0.12 0.02 0.02) = 0.000% HA ASP- 75 - HN ALA 65 16.85 +/- 0.36 0.002% * 0.1302% (0.20 0.02 0.02) = 0.000% HA ASP- 55 - HN ALA 65 22.91 +/- 0.17 0.000% * 0.0724% (0.11 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 771 (7.38, 7.99, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 6.78, residual support = 31.4: HN LYS+ 66 - HN ALA 65 1.75 +/- 0.07 100.000% * 99.8531% (0.41 6.78 31.39) = 100.000% kept HD22 ASN 12 - HN ALA 65 20.70 +/- 0.71 0.000% * 0.0693% (0.10 0.02 0.02) = 0.000% QE PHE 16 - HN ALA 65 23.47 +/- 0.51 0.000% * 0.0776% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 772 (3.85, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.377, support = 4.92, residual support = 30.2: O HA1 GLY 64 - HN ALA 65 3.24 +/- 0.52 70.642% * 83.2948% (0.39 5.12 32.06) = 92.992% kept QB SER 95 - HN ALA 65 3.98 +/- 0.33 28.932% * 15.3255% (0.16 2.25 5.06) = 7.007% kept HB3 SER 67 - HN ALA 65 7.87 +/- 0.37 0.362% * 0.0491% (0.06 0.02 0.02) = 0.000% HA LEU 31 - HN ALA 65 10.63 +/- 0.54 0.059% * 0.0905% (0.11 0.02 0.02) = 0.000% QB SER 103 - HN ALA 65 21.60 +/- 2.51 0.001% * 0.3598% (0.43 0.02 0.02) = 0.000% HB THR 41 - HN ALA 65 19.74 +/- 0.63 0.001% * 0.1362% (0.16 0.02 0.02) = 0.000% HA VAL 39 - HN ALA 65 20.49 +/- 0.49 0.001% * 0.1120% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - HN ALA 65 27.12 +/- 0.52 0.000% * 0.3630% (0.44 0.02 0.02) = 0.000% QB SER 113 - HN ALA 65 43.94 +/- 7.30 0.000% * 0.2055% (0.25 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 65 37.70 +/- 4.52 0.000% * 0.0636% (0.08 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 773 (7.99, 7.99, 118.10 ppm): 1 diagonal assignment: HN ALA 65 - HN ALA 65 (0.43) kept Peak 774 (1.40, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 3.98, residual support = 19.1: O QB ALA 65 - HN ALA 65 2.62 +/- 0.19 96.803% * 97.8817% (0.39 3.98 19.14) = 99.993% kept HG3 LYS+ 66 - HN ALA 65 5.18 +/- 0.26 1.972% * 0.2889% (0.23 0.02 31.39) = 0.006% HG LEU 28 - HN ALA 65 5.79 +/- 0.67 1.215% * 0.0743% (0.06 0.02 4.27) = 0.001% HB3 LYS+ 58 - HN ALA 65 14.25 +/- 0.31 0.004% * 0.5000% (0.40 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 65 16.59 +/- 0.30 0.002% * 0.5069% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 65 16.49 +/- 0.40 0.002% * 0.2061% (0.16 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 65 17.00 +/- 0.45 0.001% * 0.1006% (0.08 0.02 0.02) = 0.000% QB ALA 13 - HN ALA 65 19.63 +/- 0.35 0.001% * 0.1527% (0.12 0.02 0.02) = 0.000% QG LYS+ 119 - HN ALA 65 57.85 +/-11.37 0.000% * 0.2889% (0.23 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 775 (3.53, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.438, support = 4.93, residual support = 32.1: O HA2 GLY 64 - HN ALA 65 3.14 +/- 0.36 100.000% *100.0000% (0.44 4.93 32.06) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 776 (4.71, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.362, support = 6.28, residual support = 17.6: HA ASP- 63 - HN ALA 65 4.16 +/- 0.76 65.478% * 86.8369% (0.38 6.54 18.94) = 92.877% kept HA SER 27 - HN ALA 65 4.77 +/- 0.56 34.516% * 12.6334% (0.12 2.97 0.51) = 7.123% kept HA ASP- 52 - HN ALA 65 20.37 +/- 0.20 0.004% * 0.2956% (0.42 0.02 0.02) = 0.000% HA ASN 88 - HN ALA 65 22.61 +/- 0.36 0.002% * 0.2341% (0.33 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.266, support = 2.96, residual support = 31.4: HG2 LYS+ 66 - HN ALA 65 3.63 +/- 0.18 98.999% * 94.7120% (0.27 2.96 31.39) = 99.991% kept HG LEU 61 - HN ALA 65 8.60 +/- 0.90 0.659% * 0.9738% (0.40 0.02 0.02) = 0.007% QD LYS+ 69 - HN ALA 65 11.09 +/- 0.61 0.126% * 0.8447% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 69 - HN ALA 65 11.85 +/- 0.35 0.086% * 1.0340% (0.43 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN ALA 65 12.60 +/- 1.01 0.063% * 0.2933% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 65 14.25 +/- 0.31 0.028% * 0.6460% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 65 17.86 +/- 1.03 0.008% * 0.9738% (0.40 0.02 0.02) = 0.000% QD LYS+ 58 - HN ALA 65 14.32 +/- 1.34 0.032% * 0.1628% (0.07 0.02 0.02) = 0.000% QD LYS+ 118 - HN ALA 65 56.77 +/-11.00 0.000% * 0.3598% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 7.99, 118.10 ppm): 13 chemical-shift based assignments, quality = 0.301, support = 5.77, residual support = 18.9: HB2 ASP- 63 - HN ALA 65 3.13 +/- 0.48 98.505% * 96.9653% (0.30 5.77 18.94) = 99.995% kept HB2 ASP- 30 - HN ALA 65 8.07 +/- 0.73 0.658% * 0.3363% (0.30 0.02 0.02) = 0.002% HB2 ASP- 70 - HN ALA 65 7.88 +/- 0.23 0.501% * 0.3363% (0.30 0.02 0.02) = 0.002% HG2 MET 26 - HN ALA 65 8.86 +/- 0.63 0.290% * 0.1670% (0.15 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN ALA 65 14.66 +/- 1.49 0.015% * 0.3920% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ALA 65 16.96 +/- 0.94 0.005% * 0.3920% (0.35 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ALA 65 16.71 +/- 1.18 0.006% * 0.2013% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ALA 65 15.11 +/- 1.71 0.015% * 0.0755% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN ALA 65 18.08 +/- 0.21 0.003% * 0.2771% (0.25 0.02 0.02) = 0.000% HB3 PHE 16 - HN ALA 65 28.72 +/- 0.41 0.000% * 0.3920% (0.35 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ALA 65 25.57 +/- 0.16 0.000% * 0.1221% (0.11 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ALA 65 25.59 +/- 0.24 0.000% * 0.0857% (0.08 0.02 0.02) = 0.000% HB3 TYR 107 - HN ALA 65 35.81 +/- 4.31 0.000% * 0.2576% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.18, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 5.83, residual support = 32.1: T HN GLY 64 - HN ALA 65 3.38 +/- 0.32 98.082% * 97.4448% (0.38 5.83 32.06) = 99.993% kept HN MET 96 - HN ALA 65 7.54 +/- 0.52 1.033% * 0.3853% (0.44 0.02 0.02) = 0.004% HN LEU 31 - HN ALA 65 8.03 +/- 0.56 0.819% * 0.3218% (0.37 0.02 0.02) = 0.003% HN LYS+ 99 - HN ALA 65 13.76 +/- 2.11 0.062% * 0.3819% (0.43 0.02 0.02) = 0.000% T HN GLY 86 - HN ALA 65 20.61 +/- 0.56 0.002% * 0.3342% (0.38 0.02 0.02) = 0.000% HN GLY 87 - HN ALA 65 21.62 +/- 0.59 0.002% * 0.3455% (0.39 0.02 0.02) = 0.000% HN GLY 108 - HN ALA 65 37.04 +/- 4.53 0.000% * 0.3819% (0.43 0.02 0.02) = 0.000% HN TYR 107 - HN ALA 65 34.06 +/- 4.15 0.000% * 0.1875% (0.21 0.02 0.02) = 0.000% HN SER 113 - HN ALA 65 47.62 +/- 7.76 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% HN ALA 116 - HN ALA 65 56.38 +/- 9.67 0.000% * 0.0858% (0.10 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 1.68, residual support = 20.7: HB VAL 38 - HN LEU 35 4.68 +/- 0.14 57.331% * 28.2957% (0.49 1.83 34.21) = 51.146% kept HB VAL 43 - HN LEU 35 5.75 +/- 1.23 27.543% * 40.4425% (0.92 1.38 3.71) = 35.119% kept HB2 LEU 31 - HN LEU 35 5.92 +/- 0.30 14.497% * 30.0300% (0.49 1.94 13.87) = 13.726% kept HB2 LEU 28 - HN LEU 35 9.92 +/- 0.23 0.620% * 0.4370% (0.69 0.02 0.02) = 0.009% HG3 GLN 56 - HN LEU 35 22.99 +/- 0.66 0.004% * 0.5095% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 35 22.03 +/- 0.24 0.005% * 0.2853% (0.45 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 10.0, residual support = 97.1: T HN LYS+ 34 - HN LEU 35 2.15 +/- 0.04 59.110% * 81.6578% (0.69 10.00 99.20) = 86.551% kept T HN GLU- 36 - HN LEU 35 2.29 +/- 0.07 40.890% * 18.3422% (0.15 10.00 83.37) = 13.449% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.82, 8.06, 118.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 8.73, residual support = 242.5: O HB2 LEU 35 - HN LEU 35 2.86 +/- 0.69 58.630% * 51.6236% (1.00 8.96 242.46) = 63.950% kept HG LEU 35 - HN LEU 35 3.53 +/- 0.77 35.491% * 48.0692% (1.00 8.34 242.46) = 36.046% kept HG2 LYS+ 32 - HN LEU 35 5.43 +/- 0.15 1.054% * 0.0881% (0.76 0.02 52.88) = 0.002% QB LYS+ 32 - HN LEU 35 4.32 +/- 0.11 4.405% * 0.0178% (0.15 0.02 52.88) = 0.002% HB3 MET 46 - HN LEU 35 6.44 +/- 0.28 0.403% * 0.1090% (0.95 0.02 0.02) = 0.001% HB VAL 82 - HN LEU 35 11.03 +/- 0.36 0.014% * 0.0178% (0.15 0.02 0.26) = 0.000% HB2 LEU 50 - HN LEU 35 14.43 +/- 0.23 0.003% * 0.0746% (0.65 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 9.36, residual support = 242.4: QD2 LEU 35 - HN LEU 35 3.69 +/- 0.41 94.061% * 96.1241% (0.25 9.36 242.46) = 99.978% kept QD1 ILE 79 - HN LEU 35 8.00 +/- 0.21 1.092% * 0.7605% (0.92 0.02 0.02) = 0.009% QG2 ILE 48 - HN LEU 35 6.47 +/- 0.22 3.812% * 0.1630% (0.20 0.02 0.02) = 0.007% QG2 VAL 73 - HN LEU 35 9.64 +/- 0.27 0.360% * 0.7389% (0.90 0.02 0.02) = 0.003% QG1 VAL 82 - HN LEU 35 9.32 +/- 0.16 0.415% * 0.4010% (0.49 0.02 0.26) = 0.002% QG2 THR 10 - HN LEU 35 10.57 +/- 0.32 0.194% * 0.2915% (0.35 0.02 3.17) = 0.001% QG2 VAL 4 - HN LEU 35 13.63 +/- 0.33 0.044% * 0.7605% (0.92 0.02 0.02) = 0.000% QD1 LEU 57 - HN LEU 35 15.33 +/- 0.62 0.022% * 0.7605% (0.92 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 784 (3.61, 8.06, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 8.25, residual support = 52.9: HA LYS+ 32 - HN LEU 35 2.75 +/- 0.07 99.993% * 99.6867% (1.00 8.25 52.88) = 100.000% kept HA ALA 24 - HN LEU 35 14.08 +/- 0.21 0.006% * 0.1469% (0.61 0.02 0.02) = 0.000% HD3 PRO 17 - HN LEU 35 16.97 +/- 0.26 0.002% * 0.1664% (0.69 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.12, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 9.71, residual support = 99.2: O HA LYS+ 34 - HN LEU 35 3.54 +/- 0.02 99.992% * 99.5455% (1.00 9.71 99.20) = 100.000% kept HA1 GLY 72 - HN LEU 35 17.68 +/- 0.29 0.006% * 0.0770% (0.38 0.02 0.02) = 0.000% HA THR 106 - HN LEU 35 28.34 +/- 7.51 0.002% * 0.0770% (0.38 0.02 0.02) = 0.000% HA LYS+ 119 - HN LEU 35 59.67 +/-13.52 0.000% * 0.1779% (0.87 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 35 49.64 +/-11.22 0.000% * 0.0457% (0.22 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 35 62.28 +/-14.16 0.000% * 0.0770% (0.38 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.58, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 9.13, residual support = 242.5: QD1 LEU 35 - HN LEU 35 2.88 +/- 0.59 99.779% * 99.6409% (0.49 9.13 242.46) = 99.999% kept QD2 LEU 68 - HN LEU 35 8.66 +/- 0.32 0.221% * 0.3591% (0.80 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 787 (4.27, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 8.52, residual support = 242.5: O HA LEU 35 - HN LEU 35 2.88 +/- 0.01 99.930% * 99.1787% (1.00 8.52 242.46) = 100.000% kept HB THR 62 - HN LEU 35 13.52 +/- 1.14 0.011% * 0.2286% (0.98 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 35 11.48 +/- 0.15 0.025% * 0.0648% (0.28 0.02 0.02) = 0.000% HA MET 26 - HN LEU 35 11.32 +/- 0.18 0.027% * 0.0519% (0.22 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 35 16.01 +/- 0.30 0.003% * 0.1320% (0.57 0.02 0.02) = 0.000% HA GLU- 94 - HN LEU 35 16.77 +/- 0.99 0.003% * 0.0519% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 35 34.76 +/- 9.24 0.000% * 0.1227% (0.53 0.02 0.02) = 0.000% HA THR 111 - HN LEU 35 39.40 +/- 9.78 0.000% * 0.1693% (0.73 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 788 (8.05, 8.06, 118.07 ppm): 1 diagonal assignment: HN LEU 35 - HN LEU 35 (0.92) kept Peak 789 (3.88, 8.06, 118.07 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 9.63: HA LYS+ 33 - HN LEU 35 4.32 +/- 0.12 92.335% * 97.5517% (0.90 5.20 9.64) = 99.976% kept HA VAL 38 - HN LEU 35 7.27 +/- 0.11 4.148% * 0.3492% (0.84 0.02 34.21) = 0.016% HA VAL 39 - HN LEU 35 8.32 +/- 0.24 1.844% * 0.2199% (0.53 0.02 28.86) = 0.005% HB THR 41 - HN LEU 35 9.98 +/- 0.36 0.626% * 0.1874% (0.45 0.02 0.14) = 0.001% HB3 SER 45 - HN LEU 35 12.23 +/- 0.48 0.188% * 0.3749% (0.90 0.02 0.02) = 0.001% HB3 SER 27 - HN LEU 35 10.44 +/- 0.17 0.472% * 0.1162% (0.28 0.02 0.02) = 0.001% HA LEU 68 - HN LEU 35 12.96 +/- 0.28 0.131% * 0.3749% (0.90 0.02 0.02) = 0.001% QB SER 95 - HN LEU 35 11.99 +/- 0.60 0.217% * 0.1874% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - HN LEU 35 16.00 +/- 0.28 0.037% * 0.3347% (0.80 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 35 32.91 +/- 7.96 0.002% * 0.3036% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 790 (0.34, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.65, residual support = 13.9: QD2 LEU 31 - HN LEU 35 4.07 +/- 0.34 99.985% * 99.9020% (0.87 4.65 13.87) = 100.000% kept HB3 ARG+ 74 - HN LEU 35 18.04 +/- 0.25 0.015% * 0.0980% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.937, support = 7.2, residual support = 195.7: QD1 LEU 68 - HN LEU 68 3.51 +/- 0.48 80.844% * 97.8780% (0.94 7.20 195.77) = 99.976% kept HG LEU 71 - HN LEU 68 4.71 +/- 0.06 16.317% * 0.0841% (0.29 0.02 45.01) = 0.017% QD1 LEU 7 - HN LEU 68 6.75 +/- 0.37 1.858% * 0.1653% (0.57 0.02 0.02) = 0.004% QD1 LEU 50 - HN LEU 68 8.24 +/- 0.24 0.558% * 0.2276% (0.78 0.02 0.02) = 0.002% QG2 ILE 79 - HN LEU 68 9.46 +/- 0.20 0.243% * 0.1222% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 68 10.99 +/- 0.13 0.099% * 0.2364% (0.81 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 68 13.58 +/- 0.18 0.028% * 0.2083% (0.72 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 68 14.99 +/- 1.29 0.017% * 0.2719% (0.94 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 15.93 +/- 0.30 0.011% * 0.2036% (0.70 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 68 15.58 +/- 0.36 0.012% * 0.1326% (0.46 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 68 17.21 +/- 0.49 0.007% * 0.2182% (0.75 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 68 17.14 +/- 0.25 0.007% * 0.1979% (0.68 0.02 0.02) = 0.000% QG1 VAL 114 - HN LEU 68 43.76 +/- 9.56 0.000% * 0.0539% (0.19 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.19, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.874, support = 6.61, residual support = 195.8: HG LEU 68 - HN LEU 68 2.81 +/- 0.78 52.703% * 46.4963% (0.91 5.98 195.77) = 50.376% kept O HB2 LEU 68 - HN LEU 68 2.86 +/- 0.55 46.092% * 52.3672% (0.84 7.24 195.77) = 49.620% kept HB2 MET 26 - HN LEU 68 5.33 +/- 0.67 1.076% * 0.1556% (0.91 0.02 49.95) = 0.003% HG2 GLU- 3 - HN LEU 68 9.65 +/- 0.21 0.033% * 0.1598% (0.93 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 68 8.12 +/- 0.16 0.079% * 0.0498% (0.29 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 68 11.42 +/- 0.37 0.010% * 0.0282% (0.16 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 68 16.84 +/- 2.36 0.001% * 0.1171% (0.68 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 68 18.66 +/- 0.18 0.001% * 0.1446% (0.84 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 68 19.61 +/- 0.52 0.000% * 0.1556% (0.91 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 68 18.91 +/- 0.26 0.001% * 0.1171% (0.68 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 68 16.74 +/- 0.31 0.001% * 0.0550% (0.32 0.02 0.02) = 0.000% HG2 GLN 49 - HN LEU 68 15.51 +/- 0.36 0.002% * 0.0249% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 68 21.53 +/- 3.58 0.000% * 0.1291% (0.75 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 793 (3.88, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.931, support = 6.94, residual support = 174.6: O HA LEU 68 - HN LEU 68 2.75 +/- 0.01 83.204% * 56.0863% (0.93 7.17 195.77) = 86.608% kept HB3 SER 67 - HN LEU 68 3.73 +/- 0.42 16.762% * 43.0468% (0.94 5.47 37.94) = 13.392% kept QB SER 95 - HN LEU 68 10.47 +/- 0.22 0.027% * 0.1264% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 68 14.28 +/- 0.24 0.004% * 0.0893% (0.53 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 68 20.71 +/- 0.21 0.000% * 0.1369% (0.81 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 68 21.28 +/- 0.46 0.000% * 0.1564% (0.93 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 68 19.84 +/- 0.24 0.001% * 0.0768% (0.46 0.02 0.02) = 0.000% HB THR 41 - HN LEU 68 21.91 +/- 0.44 0.000% * 0.1264% (0.75 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 68 38.99 +/- 6.55 0.000% * 0.1547% (0.92 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.67, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.57, residual support = 37.9: O HA SER 67 - HN LEU 68 2.41 +/- 0.02 96.597% * 98.4692% (0.61 5.57 37.94) = 99.987% kept HA SER 27 - HN LEU 68 4.25 +/- 0.23 3.391% * 0.3537% (0.61 0.02 3.11) = 0.013% HA LEU 61 - HN LEU 68 11.05 +/- 0.31 0.011% * 0.3537% (0.61 0.02 0.02) = 0.000% HA ARG+ 47 - HN LEU 68 15.84 +/- 0.45 0.001% * 0.2248% (0.39 0.02 0.02) = 0.000% HA MET 18 - HN LEU 68 19.95 +/- 0.16 0.000% * 0.4904% (0.84 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 68 25.42 +/- 0.47 0.000% * 0.1082% (0.19 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 795 (4.36, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.939, support = 5.41, residual support = 37.9: HB2 SER 67 - HN LEU 68 2.83 +/- 0.32 96.230% * 98.6499% (0.94 5.41 37.94) = 99.994% kept HA LYS+ 69 - HN LEU 68 5.34 +/- 0.03 2.601% * 0.1369% (0.35 0.02 45.54) = 0.004% HA LYS+ 66 - HN LEU 68 6.60 +/- 0.03 0.730% * 0.1636% (0.42 0.02 0.33) = 0.001% HA VAL 4 - HN LEU 68 7.85 +/- 0.30 0.287% * 0.2789% (0.72 0.02 0.02) = 0.001% HA ALA 65 - HN LEU 68 9.04 +/- 0.07 0.111% * 0.3272% (0.84 0.02 0.02) = 0.000% HA ASN 29 - HN LEU 68 10.81 +/- 0.21 0.037% * 0.1920% (0.49 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 68 15.49 +/- 0.39 0.004% * 0.1500% (0.39 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 68 42.44 +/- 8.17 0.000% * 0.1015% (0.26 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.61, 8.49, 117.89 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 7.56, residual support = 195.7: QD2 LEU 68 - HN LEU 68 2.33 +/- 0.46 97.036% * 98.8007% (0.42 7.56 195.77) = 99.987% kept QB ALA 24 - HN LEU 68 4.51 +/- 0.14 2.847% * 0.4233% (0.68 0.02 44.95) = 0.013% QG1 VAL 4 - HN LEU 68 8.07 +/- 0.12 0.089% * 0.2397% (0.39 0.02 0.02) = 0.000% QD1 LEU 35 - HN LEU 68 9.88 +/- 0.24 0.027% * 0.4455% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 15.93 +/- 0.30 0.002% * 0.0908% (0.15 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.14, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 7.3, residual support = 195.8: O HB3 LEU 68 - HN LEU 68 3.13 +/- 0.48 99.606% * 98.5963% (0.81 7.30 195.77) = 99.999% kept QG2 THR 2 - HN LEU 68 9.45 +/- 0.24 0.180% * 0.2261% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 68 9.76 +/- 1.01 0.159% * 0.0961% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LEU 68 12.55 +/- 0.16 0.033% * 0.1763% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LEU 68 15.72 +/- 0.40 0.009% * 0.2700% (0.81 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 15.93 +/- 0.30 0.008% * 0.2628% (0.79 0.02 0.02) = 0.000% QG2 THR 14 - HN LEU 68 18.49 +/- 0.44 0.003% * 0.2379% (0.72 0.02 0.02) = 0.000% HB3 LEU 57 - HN LEU 68 19.23 +/- 0.17 0.002% * 0.0480% (0.14 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 68 36.96 +/- 7.86 0.000% * 0.0866% (0.26 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 798 (8.49, 8.49, 117.89 ppm): 1 diagonal assignment: HN LEU 68 - HN LEU 68 (0.89) kept Peak 799 (7.41, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.13, residual support = 49.9: HN MET 26 - HN LEU 68 3.74 +/- 0.45 96.052% * 99.5535% (0.87 6.13 49.95) = 99.997% kept HN LYS+ 66 - HN LEU 68 6.60 +/- 0.15 3.936% * 0.0617% (0.16 0.02 0.33) = 0.003% HE21 GLN 49 - HN LEU 68 17.48 +/- 0.28 0.011% * 0.1714% (0.46 0.02 0.02) = 0.000% HZ2 TRP 117 - HN LEU 68 61.22 +/-13.33 0.000% * 0.2135% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.08, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.92, support = 4.78, residual support = 23.0: HA1 GLY 25 - HN LEU 68 3.72 +/- 0.10 99.994% * 98.7569% (0.92 4.78 22.97) = 100.000% kept HB2 SER 45 - HN LEU 68 20.90 +/- 0.46 0.003% * 0.3990% (0.89 0.02 0.02) = 0.000% HA1 GLY 40 - HN LEU 68 23.07 +/- 0.55 0.002% * 0.1439% (0.32 0.02 0.02) = 0.000% HB THR 106 - HN LEU 68 34.89 +/- 5.72 0.000% * 0.2897% (0.64 0.02 0.02) = 0.000% HA THR 106 - HN LEU 68 34.27 +/- 5.60 0.000% * 0.2053% (0.46 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 68 65.88 +/-16.70 0.000% * 0.2053% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 4.1, residual support = 43.0: HA ALA 24 - HN LEU 68 3.65 +/- 0.09 86.938% * 59.8502% (0.87 3.97 44.95) = 90.970% kept HA2 GLY 25 - HN LEU 68 5.03 +/- 0.07 12.999% * 39.7317% (0.42 5.42 22.97) = 9.030% kept HA LYS+ 32 - HN LEU 68 12.30 +/- 0.23 0.061% * 0.1344% (0.39 0.02 0.02) = 0.000% HD3 PRO 17 - HN LEU 68 23.79 +/- 0.47 0.001% * 0.2837% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 803 (7.80, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 10.0, residual support = 119.4: T HN LEU 37 - HN VAL 38 2.64 +/- 0.09 91.459% * 99.8333% (0.80 10.00 119.44) = 99.995% kept T HN GLU- 36 - HN VAL 38 3.94 +/- 0.08 8.519% * 0.0496% (0.20 0.02 22.79) = 0.005% HN SER 45 - HN VAL 38 10.62 +/- 0.21 0.022% * 0.1171% (0.47 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 804 (3.89, 7.34, 117.87 ppm): 12 chemical-shift based assignments, quality = 0.886, support = 8.42, residual support = 121.4: O HA VAL 38 - HN VAL 38 2.81 +/- 0.01 96.841% * 98.8958% (0.89 8.43 121.37) = 99.997% kept HA VAL 39 - HN VAL 38 5.19 +/- 0.03 2.463% * 0.0587% (0.22 0.02 71.61) = 0.002% HA LYS+ 33 - HN VAL 38 6.79 +/- 0.16 0.494% * 0.2348% (0.89 0.02 0.02) = 0.001% HB THR 41 - HN VAL 38 8.11 +/- 0.19 0.171% * 0.0466% (0.18 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 38 12.61 +/- 0.69 0.013% * 0.1427% (0.54 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 38 14.98 +/- 0.18 0.004% * 0.1332% (0.50 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 38 13.75 +/- 0.14 0.007% * 0.0412% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 38 17.51 +/- 0.28 0.002% * 0.1427% (0.54 0.02 0.02) = 0.000% QB SER 95 - HN VAL 38 15.66 +/- 0.67 0.003% * 0.0466% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 38 20.62 +/- 0.27 0.001% * 0.1145% (0.43 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 38 31.77 +/- 9.45 0.000% * 0.0967% (0.36 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 38 20.29 +/- 0.42 0.001% * 0.0466% (0.18 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.01, 7.34, 117.87 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 7.21, residual support = 121.4: QG1 VAL 38 - HN VAL 38 3.00 +/- 0.26 97.225% * 98.8677% (0.86 7.21 121.37) = 99.996% kept QG1 VAL 43 - HN VAL 38 6.64 +/- 0.60 1.062% * 0.2549% (0.80 0.02 0.02) = 0.003% QG2 THR 41 - HN VAL 38 6.05 +/- 0.16 1.646% * 0.0633% (0.20 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 38 10.67 +/- 0.28 0.054% * 0.2840% (0.89 0.02 0.02) = 0.000% QG2 THR 62 - HN VAL 38 14.21 +/- 0.79 0.010% * 0.2465% (0.77 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 38 24.08 +/- 7.74 0.004% * 0.2836% (0.89 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 7.22, residual support = 121.4: O HB VAL 38 - HN VAL 38 2.02 +/- 0.08 99.921% * 98.9468% (0.84 7.22 121.37) = 100.000% kept HB VAL 43 - HN VAL 38 8.01 +/- 1.20 0.040% * 0.1524% (0.47 0.02 0.02) = 0.000% QB MET 18 - HN VAL 38 7.77 +/- 0.29 0.033% * 0.0447% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HN VAL 38 10.63 +/- 0.30 0.005% * 0.2740% (0.84 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 38 16.53 +/- 0.46 0.000% * 0.1410% (0.43 0.02 0.02) = 0.000% QG MET 96 - HN VAL 38 18.42 +/- 1.78 0.000% * 0.0894% (0.27 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 38 19.64 +/- 2.63 0.000% * 0.0722% (0.22 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 38 24.41 +/- 0.45 0.000% * 0.2795% (0.86 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 807 (8.31, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 10.0, residual support = 71.6: T HN VAL 39 - HN VAL 38 2.61 +/- 0.04 99.958% * 99.2303% (0.74 10.00 71.61) = 100.000% kept T HN ASP- 83 - HN VAL 38 9.80 +/- 0.37 0.037% * 0.0416% (0.16 0.02 0.02) = 0.000% HN LEU 28 - HN VAL 38 14.84 +/- 0.22 0.003% * 0.1816% (0.68 0.02 0.02) = 0.000% HN MET 102 - HN VAL 38 21.83 +/- 4.66 0.001% * 0.2061% (0.77 0.02 0.02) = 0.000% HN SER 103 - HN VAL 38 22.55 +/- 5.39 0.001% * 0.0661% (0.25 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 38 22.48 +/- 0.35 0.000% * 0.1441% (0.54 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 38 21.28 +/- 3.26 0.001% * 0.0416% (0.16 0.02 0.02) = 0.000% HN ASP- 55 - HN VAL 38 22.62 +/- 0.41 0.000% * 0.0470% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 38 39.80 +/-11.32 0.000% * 0.0416% (0.16 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 808 (1.75, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 9.88, residual support = 119.4: HB2 LEU 37 - HN VAL 38 3.86 +/- 0.43 95.197% * 98.9028% (0.82 9.88 119.44) = 99.992% kept HD2 LYS+ 34 - HN VAL 38 6.98 +/- 0.46 3.210% * 0.2164% (0.89 0.02 0.02) = 0.007% HD2 LYS+ 33 - HN VAL 38 8.48 +/- 1.36 1.454% * 0.0380% (0.16 0.02 0.02) = 0.001% QD1 LEU 71 - HN VAL 38 13.94 +/- 0.25 0.050% * 0.1882% (0.77 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 38 14.25 +/- 0.29 0.043% * 0.2002% (0.82 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 38 18.14 +/- 0.32 0.010% * 0.2169% (0.89 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 38 29.45 +/- 9.50 0.009% * 0.1945% (0.80 0.02 0.02) = 0.000% HB2 LEU 61 - HN VAL 38 15.50 +/- 0.32 0.026% * 0.0429% (0.18 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 809 (0.90, 7.34, 117.87 ppm): 7 chemical-shift based assignments, quality = 0.807, support = 7.04, residual support = 115.1: QG2 VAL 38 - HN VAL 38 3.33 +/- 0.19 73.016% * 71.3574% (0.86 7.30 121.37) = 87.374% kept QG1 VAL 39 - HN VAL 38 3.94 +/- 0.14 26.836% * 28.0546% (0.47 5.27 71.61) = 12.626% kept QG2 THR 10 - HN VAL 38 10.67 +/- 0.28 0.070% * 0.1714% (0.75 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 38 11.13 +/- 0.36 0.054% * 0.0563% (0.25 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 38 13.46 +/- 0.27 0.017% * 0.1066% (0.47 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 38 16.49 +/- 2.10 0.007% * 0.1066% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 38 38.49 +/- 9.88 0.000% * 0.1471% (0.64 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 810 (4.15, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 8.77, residual support = 119.4: O HA LEU 37 - HN VAL 38 3.57 +/- 0.01 99.765% * 97.8495% (0.43 8.77 119.44) = 99.999% kept HB THR 14 - HN VAL 38 10.22 +/- 0.43 0.190% * 0.2594% (0.50 0.02 0.02) = 0.001% HA VAL 84 - HN VAL 38 13.58 +/- 0.23 0.033% * 0.3502% (0.68 0.02 0.02) = 0.000% HA GLU- 89 - HN VAL 38 18.17 +/- 0.55 0.006% * 0.2231% (0.43 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 38 20.10 +/- 1.53 0.004% * 0.3148% (0.61 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 38 21.86 +/- 0.33 0.002% * 0.2779% (0.54 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 38 48.31 +/-12.22 0.000% * 0.3669% (0.71 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 38 56.09 +/-12.94 0.000% * 0.2779% (0.54 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 38 58.55 +/-13.95 0.000% * 0.0803% (0.16 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.34, 7.34, 117.87 ppm): 1 diagonal assignment: HN VAL 38 - HN VAL 38 (0.89) kept Peak 812 (4.27, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 6.4, residual support = 34.2: HA LEU 35 - HN VAL 38 3.08 +/- 0.09 99.982% * 98.9255% (0.89 6.40 34.21) = 100.000% kept HB THR 62 - HN VAL 38 17.09 +/- 1.19 0.004% * 0.2932% (0.84 0.02 0.02) = 0.000% HA MET 26 - HN VAL 38 15.65 +/- 0.16 0.006% * 0.0862% (0.25 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 38 16.11 +/- 0.18 0.005% * 0.0690% (0.20 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 38 20.54 +/- 0.32 0.001% * 0.2005% (0.57 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 38 33.54 +/-10.81 0.001% * 0.1390% (0.40 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 38 20.17 +/- 1.19 0.001% * 0.0862% (0.25 0.02 0.02) = 0.000% HA THR 111 - HN VAL 38 38.08 +/-11.11 0.000% * 0.2005% (0.57 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 813 (0.74, 7.34, 117.87 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 4.5, residual support = 34.2: QD2 LEU 35 - HN VAL 38 4.44 +/- 0.16 98.405% * 99.0897% (0.89 4.50 34.21) = 99.994% kept QG2 ILE 48 - HN VAL 38 9.66 +/- 0.27 0.959% * 0.4399% (0.89 0.02 0.02) = 0.004% QG2 THR 10 - HN VAL 38 10.67 +/- 0.28 0.531% * 0.1851% (0.37 0.02 0.02) = 0.001% QD1 LEU 61 - HN VAL 38 14.33 +/- 1.15 0.105% * 0.2852% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 8.78, residual support = 119.4: HB3 LEU 37 - HN VAL 38 4.01 +/- 0.19 96.873% * 98.6128% (0.80 8.78 119.44) = 99.997% kept HG3 LYS+ 34 - HN VAL 38 7.55 +/- 0.26 2.310% * 0.0855% (0.30 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN VAL 38 9.49 +/- 0.89 0.670% * 0.0439% (0.16 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 38 14.72 +/- 0.81 0.044% * 0.2500% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN VAL 38 14.05 +/- 0.46 0.055% * 0.1419% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HN VAL 38 18.73 +/- 0.26 0.010% * 0.2506% (0.89 0.02 0.02) = 0.000% QD LYS+ 58 - HN VAL 38 19.21 +/- 0.42 0.008% * 0.1318% (0.47 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 38 17.00 +/- 0.30 0.017% * 0.0496% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 38 19.14 +/- 0.35 0.009% * 0.0898% (0.32 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 38 21.90 +/- 0.64 0.004% * 0.1820% (0.64 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 38 42.96 +/-10.94 0.000% * 0.1621% (0.57 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.90, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.574, support = 5.44, residual support = 71.6: HB VAL 39 - HN VAL 38 4.90 +/- 0.14 96.461% * 96.8132% (0.57 5.44 71.61) = 99.983% kept HB3 LYS+ 33 - HN VAL 38 8.72 +/- 0.23 3.122% * 0.4769% (0.77 0.02 0.02) = 0.016% QB GLU- 89 - HN VAL 38 14.74 +/- 0.67 0.142% * 0.3993% (0.64 0.02 0.02) = 0.001% QB GLU- 101 - HN VAL 38 18.94 +/- 3.30 0.069% * 0.4769% (0.77 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 38 18.03 +/- 1.88 0.052% * 0.2676% (0.43 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 38 18.76 +/- 0.54 0.032% * 0.2893% (0.47 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 38 16.15 +/- 0.54 0.079% * 0.1088% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 38 22.01 +/- 0.32 0.012% * 0.5201% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 38 21.54 +/- 0.25 0.014% * 0.3557% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 38 22.55 +/- 0.47 0.011% * 0.1224% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 38 23.94 +/- 0.40 0.007% * 0.1697% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 818 (6.74, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 819 (3.05, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 820 (7.42, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (4.79, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (1.60, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.36, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (2.27, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 825 (1.85, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.618, support = 8.81, residual support = 162.8: HG2 LYS+ 32 - HN LYS+ 32 1.86 +/- 0.10 87.743% * 43.1795% (0.57 9.08 162.82) = 85.070% kept O QB LYS+ 32 - HN LYS+ 32 2.64 +/- 0.14 11.858% * 56.0764% (0.92 7.29 162.82) = 14.930% kept HB2 LEU 35 - HN LYS+ 32 5.49 +/- 1.04 0.259% * 0.0349% (0.21 0.02 52.88) = 0.000% HG LEU 35 - HN LYS+ 32 5.77 +/- 0.62 0.134% * 0.0349% (0.21 0.02 52.88) = 0.000% HB VAL 82 - HN LYS+ 32 12.14 +/- 0.46 0.001% * 0.1537% (0.92 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 32 11.20 +/- 0.46 0.002% * 0.0645% (0.38 0.02 0.02) = 0.000% HB2 LEU 50 - HN LYS+ 32 12.38 +/- 0.26 0.001% * 0.1139% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 32 14.79 +/- 0.41 0.000% * 0.1077% (0.64 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 32 12.96 +/- 1.71 0.001% * 0.0242% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 32 15.09 +/- 0.38 0.000% * 0.0589% (0.35 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 32 19.27 +/- 0.54 0.000% * 0.1514% (0.90 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.07, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 9.32, residual support = 148.1: HB2 LEU 31 - HN LYS+ 32 2.62 +/- 0.30 96.494% * 99.2549% (0.92 9.32 148.14) = 99.996% kept HB VAL 43 - HN LYS+ 32 5.57 +/- 0.85 1.898% * 0.1816% (0.78 0.02 2.35) = 0.004% HB2 LEU 28 - HN LYS+ 32 5.46 +/- 0.25 1.525% * 0.0381% (0.16 0.02 9.20) = 0.001% HB VAL 38 - HN LYS+ 32 9.05 +/- 0.14 0.070% * 0.2131% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 32 12.39 +/- 0.54 0.012% * 0.0484% (0.21 0.02 0.02) = 0.000% HB2 GLN 56 - HN LYS+ 32 20.75 +/- 0.30 0.000% * 0.2098% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LYS+ 32 22.08 +/- 0.70 0.000% * 0.0542% (0.23 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 827 (1.10, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.901, support = 8.61, residual support = 162.8: HG3 LYS+ 32 - HN LYS+ 32 2.77 +/- 0.66 99.638% * 99.0434% (0.90 8.61 162.82) = 99.999% kept QG2 THR 11 - HN LYS+ 32 9.67 +/- 0.24 0.093% * 0.2362% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 32 9.56 +/- 0.14 0.102% * 0.0894% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 32 11.61 +/- 0.15 0.032% * 0.2254% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 11.76 +/- 0.33 0.031% * 0.2195% (0.86 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 32 10.49 +/- 0.35 0.062% * 0.0368% (0.14 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 32 12.63 +/- 0.64 0.019% * 0.0531% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 32 13.18 +/- 0.41 0.015% * 0.0368% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 32 14.56 +/- 0.76 0.009% * 0.0594% (0.23 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.61, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 8.81, residual support = 162.8: O HA LYS+ 32 - HN LYS+ 32 2.78 +/- 0.02 99.983% * 99.7065% (0.93 8.81 162.82) = 100.000% kept HA ALA 24 - HN LYS+ 32 11.95 +/- 0.15 0.016% * 0.1376% (0.57 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 32 19.68 +/- 0.40 0.001% * 0.1559% (0.64 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.29, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.779, support = 9.75, residual support = 148.0: HB3 LEU 31 - HN LYS+ 32 3.85 +/- 0.35 76.183% * 98.5886% (0.78 9.76 148.14) = 99.928% kept HG12 ILE 48 - HN LYS+ 32 4.86 +/- 0.45 22.771% * 0.2335% (0.90 0.02 12.17) = 0.071% HG13 ILE 79 - HN LYS+ 32 9.17 +/- 0.17 0.440% * 0.1178% (0.45 0.02 0.25) = 0.001% QG LYS+ 21 - HN LYS+ 32 12.16 +/- 0.34 0.083% * 0.2289% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 32 9.94 +/- 0.15 0.271% * 0.0373% (0.14 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 32 13.94 +/- 1.13 0.043% * 0.2372% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 11.76 +/- 0.33 0.101% * 0.0997% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 32 13.73 +/- 0.29 0.039% * 0.1565% (0.60 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 32 15.07 +/- 2.42 0.033% * 0.1178% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 32 13.87 +/- 0.26 0.037% * 0.0832% (0.32 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 32 45.01 +/- 8.23 0.000% * 0.0995% (0.38 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 9.49, residual support = 43.6: T HN LYS+ 33 - HN LYS+ 32 2.65 +/- 0.06 99.982% * 99.7916% (0.93 9.49 43.56) = 100.000% kept HN VAL 73 - HN LYS+ 32 11.99 +/- 0.21 0.012% * 0.0797% (0.35 0.02 0.02) = 0.000% HN GLY 72 - HN LYS+ 32 13.40 +/- 0.24 0.006% * 0.1288% (0.57 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 831 (8.74, 8.74, 117.35 ppm): 1 diagonal assignment: HN LYS+ 32 - HN LYS+ 32 (0.92) kept Peak 832 (8.18, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.714, support = 10.0, residual support = 148.1: T HN LEU 31 - HN LYS+ 32 2.82 +/- 0.08 99.660% * 98.2811% (0.71 10.00 148.14) = 99.999% kept HN GLY 64 - HN LYS+ 32 7.48 +/- 0.42 0.297% * 0.2060% (0.75 0.02 0.02) = 0.001% HN MET 96 - HN LYS+ 32 11.43 +/- 1.26 0.031% * 0.2549% (0.93 0.02 0.02) = 0.000% HN LYS+ 99 - HN LYS+ 32 15.05 +/- 1.70 0.005% * 0.2572% (0.93 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 32 14.75 +/- 0.43 0.005% * 0.2060% (0.75 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 32 16.50 +/- 0.44 0.003% * 0.2148% (0.78 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 32 33.58 +/- 6.80 0.000% * 0.2572% (0.93 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 32 30.76 +/- 6.41 0.000% * 0.1456% (0.53 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 32 43.96 +/- 8.86 0.000% * 0.1057% (0.38 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 32 52.93 +/-10.17 0.000% * 0.0715% (0.26 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 833 (4.34, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 4.17, residual support = 9.03: HA ASN 29 - HN LYS+ 32 3.87 +/- 0.10 99.178% * 97.7505% (0.93 4.17 9.03) = 99.997% kept HA ALA 65 - HN LYS+ 32 10.04 +/- 0.28 0.330% * 0.4099% (0.81 0.02 0.02) = 0.001% HA LYS+ 66 - HN LYS+ 32 12.12 +/- 0.20 0.106% * 0.4560% (0.90 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 32 12.32 +/- 0.19 0.096% * 0.2866% (0.57 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 32 11.34 +/- 0.56 0.167% * 0.1612% (0.32 0.02 0.02) = 0.000% HA LYS+ 69 - HN LYS+ 32 14.37 +/- 0.23 0.038% * 0.4362% (0.86 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 32 14.82 +/- 0.28 0.032% * 0.2486% (0.49 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 32 13.91 +/- 0.21 0.047% * 0.1052% (0.21 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 32 19.90 +/- 0.28 0.005% * 0.1458% (0.29 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 834 (0.66, 8.74, 117.35 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 8.88, residual support = 124.8: QD1 LEU 31 - HN LYS+ 32 3.24 +/- 0.76 61.548% * 75.0552% (0.93 10.00 148.14) = 82.873% kept QD1 ILE 48 - HN LYS+ 32 3.64 +/- 0.33 38.382% * 24.8728% (0.90 3.43 12.17) = 17.127% kept QG1 VAL 4 - HN LYS+ 32 11.40 +/- 0.21 0.038% * 0.0374% (0.23 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 11.76 +/- 0.33 0.032% * 0.0346% (0.22 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 835 (3.84, 8.74, 117.35 ppm): 8 chemical-shift based assignments, quality = 0.419, support = 8.74, residual support = 148.1: O HA LEU 31 - HN LYS+ 32 3.63 +/- 0.01 95.410% * 97.8840% (0.42 8.74 148.14) = 99.980% kept HA1 GLY 64 - HN LYS+ 32 6.29 +/- 0.20 3.592% * 0.4983% (0.93 0.02 0.02) = 0.019% QB SER 95 - HN LYS+ 32 8.15 +/- 0.57 0.831% * 0.0988% (0.18 0.02 0.02) = 0.001% HB THR 41 - HN LYS+ 32 12.09 +/- 0.40 0.072% * 0.0988% (0.18 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 32 11.80 +/- 0.22 0.082% * 0.0771% (0.14 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 32 19.53 +/- 3.81 0.009% * 0.4820% (0.90 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 32 19.80 +/- 0.32 0.004% * 0.4610% (0.86 0.02 0.02) = 0.000% QB SER 113 - HN LYS+ 32 40.68 +/- 8.15 0.000% * 0.3999% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.68, 8.74, 117.35 ppm): 5 chemical-shift based assignments, quality = 0.255, support = 0.0191, residual support = 0.0191: HG LEU 7 - HN LYS+ 32 10.43 +/- 0.60 78.240% * 19.2025% (0.23 0.02 0.02) = 73.792% kept QD LYS+ 99 - HN LYS+ 32 15.19 +/- 2.76 13.866% * 31.6596% (0.38 0.02 0.02) = 21.562% kept HB VAL 4 - HN LYS+ 32 15.52 +/- 0.72 7.568% * 11.8822% (0.14 0.02 0.02) = 4.417% QD LYS+ 109 - HN LYS+ 32 31.65 +/- 6.89 0.300% * 13.4868% (0.16 0.02 0.02) = 0.199% QB LYS+ 118 - HN LYS+ 32 52.24 +/-10.44 0.026% * 23.7688% (0.29 0.02 0.02) = 0.030% Distance limit 5.15 A violated in 20 structures by 4.98 A, eliminated. Peak unassigned. Peak 837 (2.96, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.379, support = 7.01, residual support = 151.0: HE2 LYS+ 32 - HN LYS+ 32 4.42 +/- 0.48 81.722% * 68.6671% (0.35 7.44 162.82) = 92.733% kept HG2 MET 26 - HN LYS+ 32 5.99 +/- 0.22 14.862% * 29.5459% (0.75 1.50 0.11) = 7.257% kept HE2 LYS+ 33 - HN LYS+ 32 7.92 +/- 0.75 3.130% * 0.1678% (0.32 0.02 43.56) = 0.009% HB3 PHE 91 - HN LYS+ 32 13.17 +/- 1.35 0.150% * 0.3572% (0.68 0.02 0.02) = 0.001% HB2 PHE 51 - HN LYS+ 32 14.44 +/- 0.22 0.074% * 0.2785% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 32 17.92 +/- 0.53 0.021% * 0.1678% (0.32 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LYS+ 32 16.48 +/- 0.27 0.034% * 0.0759% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 32 22.59 +/- 0.26 0.005% * 0.4412% (0.84 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 32 32.38 +/- 6.69 0.002% * 0.2984% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 838 (3.97, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 6.2, residual support = 9.2: HA LEU 28 - HN LYS+ 32 3.57 +/- 0.23 98.682% * 99.7242% (0.78 6.20 9.20) = 99.998% kept HA GLU- 36 - HN LYS+ 32 7.44 +/- 0.16 1.306% * 0.1313% (0.32 0.02 0.02) = 0.002% QA GLY 87 - HN LYS+ 32 16.46 +/- 0.55 0.012% * 0.1445% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 839 (0.84, 8.74, 117.35 ppm): 12 chemical-shift based assignments, quality = 0.854, support = 0.268, residual support = 0.241: QG2 ILE 79 - HN LYS+ 32 5.62 +/- 0.19 48.985% * 62.9882% (0.90 0.28 0.25) = 94.785% kept QD1 ILE 9 - HN LYS+ 32 7.35 +/- 0.14 9.826% * 4.1336% (0.84 0.02 0.02) = 1.248% QD1 LEU 68 - HN LYS+ 32 7.08 +/- 0.21 12.505% * 2.9816% (0.60 0.02 0.02) = 1.145% QG2 ILE 9 - HN LYS+ 32 8.11 +/- 0.24 5.424% * 4.4481% (0.90 0.02 0.02) = 0.741% QD2 LEU 37 - HN LYS+ 32 8.27 +/- 1.42 7.685% * 2.6095% (0.53 0.02 0.02) = 0.616% QG2 VAL 84 - HN LYS+ 32 8.53 +/- 0.38 4.100% * 4.5178% (0.92 0.02 0.02) = 0.569% QG2 VAL 39 - HN LYS+ 32 9.41 +/- 0.27 2.238% * 4.5178% (0.92 0.02 0.02) = 0.311% QG1 VAL 84 - HN LYS+ 32 10.09 +/- 0.55 1.543% * 4.3600% (0.88 0.02 0.02) = 0.207% HG LEU 71 - HN LYS+ 32 10.52 +/- 0.27 1.158% * 3.9981% (0.81 0.02 0.02) = 0.142% QD2 LEU 61 - HN LYS+ 32 8.59 +/- 0.97 4.969% * 0.9121% (0.18 0.02 0.02) = 0.139% QG2 THR 10 - HN LYS+ 32 11.76 +/- 0.33 0.587% * 3.2516% (0.66 0.02 0.02) = 0.059% QD1 LEU 50 - HN LYS+ 32 10.80 +/- 0.20 0.980% * 1.2815% (0.26 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 12 structures by 0.16 A, eliminated. Peak unassigned. Peak 840 (1.90, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 6.15, residual support = 109.6: O HB3 LYS+ 33 - HN LYS+ 33 2.25 +/- 0.31 99.955% * 98.4171% (0.89 6.15 109.59) = 100.000% kept HB VAL 39 - HN LYS+ 33 9.35 +/- 0.37 0.028% * 0.1328% (0.37 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 33 13.52 +/- 0.50 0.003% * 0.2469% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 33 14.13 +/- 0.21 0.002% * 0.2803% (0.78 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 33 12.48 +/- 1.81 0.006% * 0.0898% (0.25 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 33 15.15 +/- 2.60 0.002% * 0.2090% (0.58 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 33 14.82 +/- 0.74 0.002% * 0.1573% (0.44 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 33 17.73 +/- 0.24 0.001% * 0.2469% (0.69 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 33 16.69 +/- 0.35 0.001% * 0.0499% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 33 22.78 +/- 0.31 0.000% * 0.1700% (0.47 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 841 (3.89, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.9, support = 6.46, residual support = 109.6: O HA LYS+ 33 - HN LYS+ 33 2.80 +/- 0.02 99.362% * 98.4747% (0.90 6.46 109.59) = 99.999% kept HB3 SER 27 - HN LYS+ 33 7.12 +/- 0.16 0.368% * 0.1488% (0.44 0.02 0.02) = 0.001% HA VAL 38 - HN LYS+ 33 10.76 +/- 0.13 0.031% * 0.2996% (0.88 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 33 9.28 +/- 0.63 0.082% * 0.0762% (0.22 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 33 11.72 +/- 0.27 0.019% * 0.2099% (0.62 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 33 11.92 +/- 0.42 0.017% * 0.2099% (0.62 0.02 0.02) = 0.000% HD3 PRO 23 - HN LYS+ 33 9.31 +/- 0.20 0.074% * 0.0414% (0.12 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 33 11.50 +/- 0.17 0.021% * 0.0943% (0.28 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 33 11.67 +/- 0.33 0.019% * 0.0762% (0.22 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 33 13.75 +/- 0.21 0.007% * 0.1730% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - HN LYS+ 33 19.52 +/- 0.28 0.001% * 0.0472% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 33 32.10 +/- 6.54 0.000% * 0.1488% (0.44 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 842 (7.67, 7.67, 117.33 ppm): 1 diagonal assignment: HN LYS+ 33 - HN LYS+ 33 (0.90) kept Peak 843 (8.73, 7.67, 117.33 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 9.49, residual support = 43.6: T HN LYS+ 32 - HN LYS+ 33 2.65 +/- 0.06 99.994% * 99.7825% (0.87 9.49 43.56) = 100.000% kept HN LYS+ 20 - HN LYS+ 33 13.40 +/- 0.19 0.006% * 0.2175% (0.90 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.50, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 6.63, residual support = 96.5: QG LYS+ 33 - HN LYS+ 33 3.76 +/- 0.08 66.803% * 66.1742% (0.83 7.03 109.59) = 80.233% kept QD LYS+ 32 - HN LYS+ 33 4.23 +/- 0.11 32.961% * 33.0407% (0.58 5.01 43.56) = 19.766% kept HG12 ILE 9 - HN LYS+ 33 11.08 +/- 0.44 0.105% * 0.2023% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 33 11.74 +/- 0.35 0.072% * 0.2000% (0.88 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 33 13.95 +/- 0.36 0.026% * 0.0839% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN LYS+ 33 14.25 +/- 0.46 0.023% * 0.0839% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 33 16.46 +/- 0.27 0.009% * 0.1792% (0.79 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 33 52.75 +/-10.27 0.000% * 0.0357% (0.16 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 845 (3.61, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 7.33, residual support = 43.6: O HA LYS+ 32 - HN LYS+ 33 3.54 +/- 0.02 99.961% * 99.7354% (0.83 7.33 43.56) = 100.000% kept HA ALA 24 - HN LYS+ 33 13.26 +/- 0.17 0.036% * 0.1212% (0.37 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 33 20.58 +/- 0.33 0.003% * 0.1435% (0.44 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 846 (1.03, 7.67, 117.33 ppm): 7 chemical-shift based assignments, quality = 0.139, support = 1.35, residual support = 5.8: QG1 VAL 43 - HN LYS+ 33 3.74 +/- 0.71 98.023% * 79.4697% (0.14 1.35 5.80) = 99.938% kept QG1 VAL 38 - HN LYS+ 33 8.52 +/- 0.43 1.076% * 1.7007% (0.20 0.02 0.02) = 0.023% QG2 THR 62 - HN LYS+ 33 10.39 +/- 0.62 0.313% * 4.9417% (0.58 0.02 0.02) = 0.020% QD2 LEU 71 - HN LYS+ 33 9.94 +/- 0.33 0.426% * 1.7007% (0.20 0.02 0.02) = 0.009% QG2 THR 10 - HN LYS+ 33 13.01 +/- 0.30 0.081% * 7.6195% (0.90 0.02 0.02) = 0.008% HB3 LEU 50 - HN LYS+ 33 13.20 +/- 0.26 0.075% * 1.7007% (0.20 0.02 0.02) = 0.002% QG2 THR 106 - HN LYS+ 33 23.98 +/- 5.28 0.006% * 2.8670% (0.34 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 847 (4.38, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.37, residual support = 17.8: HA ASP- 30 - HN LYS+ 33 3.30 +/- 0.09 99.767% * 98.5737% (0.88 6.37 17.79) = 100.000% kept HB THR 42 - HN LYS+ 33 9.45 +/- 0.19 0.186% * 0.0553% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 33 14.66 +/- 0.21 0.013% * 0.1662% (0.47 0.02 0.02) = 0.000% HA ASP- 70 - HN LYS+ 33 17.45 +/- 0.27 0.005% * 0.2989% (0.85 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 33 13.58 +/- 0.21 0.021% * 0.0553% (0.16 0.02 0.02) = 0.000% HA LYS+ 58 - HN LYS+ 33 19.30 +/- 0.25 0.003% * 0.2741% (0.78 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 33 17.64 +/- 0.27 0.004% * 0.1299% (0.37 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 33 22.91 +/- 0.29 0.001% * 0.1417% (0.40 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 33 36.06 +/- 7.46 0.000% * 0.3049% (0.87 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 848 (1.66, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 0.0196, residual support = 0.0196: HB2 LEU 7 - HN LYS+ 33 11.25 +/- 0.23 33.661% * 14.8342% (0.62 0.02 0.02) = 37.342% kept HG LEU 7 - HN LYS+ 33 12.10 +/- 0.47 22.223% * 18.7326% (0.78 0.02 0.02) = 31.132% kept QD LYS+ 99 - HN LYS+ 33 14.44 +/- 2.92 14.015% * 21.1680% (0.88 0.02 0.02) = 22.186% kept HB2 ARG+ 47 - HN LYS+ 33 11.81 +/- 0.41 25.246% * 3.7820% (0.16 0.02 0.02) = 7.140% kept QD LYS+ 92 - HN LYS+ 33 15.77 +/- 1.22 4.819% * 6.0044% (0.25 0.02 0.02) = 2.164% QB LYS+ 118 - HN LYS+ 33 50.93 +/- 9.99 0.017% * 19.9352% (0.83 0.02 0.02) = 0.025% QD LYS+ 119 - HN LYS+ 33 54.69 +/-11.20 0.011% * 8.8782% (0.37 0.02 0.02) = 0.007% QD LYS+ 120 - HN LYS+ 33 57.68 +/-11.95 0.009% * 6.6654% (0.28 0.02 0.02) = 0.004% Distance limit 5.14 A violated in 20 structures by 4.29 A, eliminated. Peak unassigned. Peak 849 (2.93, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.69, support = 5.29, residual support = 75.6: HE2 LYS+ 33 - HN LYS+ 33 5.47 +/- 0.62 39.915% * 65.5193% (0.75 6.07 109.59) = 63.005% kept HB2 ASP- 30 - HN LYS+ 33 5.29 +/- 0.14 46.316% * 33.1250% (0.58 3.96 17.79) = 36.962% kept HG2 MET 26 - HN LYS+ 33 6.57 +/- 0.29 13.270% * 0.0969% (0.34 0.02 0.02) = 0.031% HB2 ASP- 63 - HN LYS+ 33 12.19 +/- 0.60 0.328% * 0.1671% (0.58 0.02 0.02) = 0.001% HB2 ASP- 70 - HN LYS+ 33 15.84 +/- 0.27 0.065% * 0.1671% (0.58 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 33 16.61 +/- 0.20 0.049% * 0.1567% (0.55 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 33 20.50 +/- 0.51 0.014% * 0.2157% (0.75 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 33 21.25 +/- 0.19 0.011% * 0.1974% (0.69 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 33 19.35 +/- 0.65 0.020% * 0.0969% (0.34 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 33 30.36 +/- 6.79 0.005% * 0.1462% (0.51 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 33 24.69 +/- 0.28 0.004% * 0.0718% (0.25 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 33 26.51 +/- 0.29 0.003% * 0.0399% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 851 (8.05, 7.67, 117.33 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 5.02, residual support = 10.8: HN LEU 35 - HN LYS+ 33 3.88 +/- 0.08 69.246% * 69.9706% (0.78 4.98 9.64) = 85.158% kept HN ASP- 30 - HN LYS+ 33 4.49 +/- 0.08 29.104% * 29.0058% (0.31 5.25 17.79) = 14.837% kept HN ASP- 44 - HN LYS+ 33 7.37 +/- 0.51 1.615% * 0.1705% (0.47 0.02 0.35) = 0.005% HN LYS+ 92 - HN LYS+ 33 15.91 +/- 1.27 0.017% * 0.2810% (0.78 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 33 15.45 +/- 0.69 0.018% * 0.2594% (0.72 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 33 45.68 +/- 9.29 0.000% * 0.3127% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.03, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.332, support = 0.017, residual support = 9.44: HB3 LYS+ 34 - HN LYS+ 33 6.12 +/- 0.07 68.667% * 4.4197% (0.34 0.02 16.17) = 58.358% kept HG3 MET 46 - HN LYS+ 33 7.61 +/- 0.58 20.111% * 5.2796% (0.40 0.02 0.02) = 20.417% kept HB ILE 79 - HN LYS+ 33 10.41 +/- 0.18 2.835% * 11.1396% (0.85 0.02 0.02) = 6.072% kept HB VAL 97 - HN LYS+ 33 12.92 +/- 2.66 1.676% * 11.5429% (0.88 0.02 0.02) = 3.721% QG MET 96 - HN LYS+ 33 12.13 +/- 1.54 1.549% * 11.1396% (0.85 0.02 0.02) = 3.317% QB MET 18 - HN LYS+ 33 12.06 +/- 0.19 1.174% * 11.7499% (0.90 0.02 0.02) = 2.653% QB LYS+ 99 - HN LYS+ 33 13.44 +/- 2.55 1.196% * 11.1396% (0.85 0.02 0.02) = 2.563% HG3 GLU- 60 - HN LYS+ 33 12.49 +/- 0.70 1.016% * 7.6180% (0.58 0.02 0.02) = 1.488% HB ILE 9 - HN LYS+ 33 12.03 +/- 0.23 1.190% * 2.9364% (0.22 0.02 0.02) = 0.672% HG3 GLN 49 - HN LYS+ 33 14.80 +/- 0.54 0.355% * 9.4295% (0.72 0.02 0.02) = 0.643% QG MET 102 - HN LYS+ 33 18.49 +/- 3.64 0.229% * 2.0623% (0.16 0.02 0.02) = 0.091% HB VAL 114 - HN LYS+ 33 46.35 +/- 9.29 0.002% * 11.5429% (0.88 0.02 0.02) = 0.005% Distance limit 5.06 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.2, support = 4.54, residual support = 16.1: HB2 LYS+ 34 - HN LYS+ 33 5.28 +/- 0.16 54.475% * 98.8825% (0.20 4.56 16.17) = 99.657% kept HB2 GLU- 36 - HN LYS+ 33 5.50 +/- 0.20 42.684% * 0.3858% (0.18 0.02 4.18) = 0.305% HB ILE 48 - HN LYS+ 33 8.64 +/- 0.15 2.841% * 0.7317% (0.34 0.02 0.84) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.614, support = 6.16, residual support = 218.0: HG3 GLN 56 - HN GLN 56 2.87 +/- 0.33 80.266% * 59.4156% (0.63 6.33 218.01) = 85.853% kept O HB2 GLN 56 - HN GLN 56 3.69 +/- 0.03 19.730% * 39.8300% (0.52 5.15 218.01) = 14.147% kept HB2 LEU 31 - HN GLN 56 18.19 +/- 0.29 0.001% * 0.1658% (0.56 0.02 0.02) = 0.000% HB2 LEU 28 - HN GLN 56 19.14 +/- 0.32 0.001% * 0.1548% (0.52 0.02 0.02) = 0.000% HB VAL 38 - HN GLN 56 20.71 +/- 0.42 0.001% * 0.1658% (0.56 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 56 23.94 +/- 1.03 0.000% * 0.2680% (0.90 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 6.34, residual support = 218.0: O HB3 GLN 56 - HN GLN 56 2.56 +/- 0.06 99.996% * 98.8773% (0.82 6.34 218.01) = 100.000% kept HB2 LEU 71 - HN GLN 56 15.48 +/- 0.41 0.002% * 0.2390% (0.63 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLN 56 18.14 +/- 1.11 0.001% * 0.3291% (0.87 0.02 0.02) = 0.000% QB GLU- 94 - HN GLN 56 20.75 +/- 1.52 0.000% * 0.2390% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLN 56 21.68 +/- 0.39 0.000% * 0.1970% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLN 56 24.00 +/- 0.40 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 857 (8.31, 8.32, 117.31 ppm): 1 diagonal assignment: HN GLN 56 - HN GLN 56 (0.48) kept Peak 858 (2.94, 8.32, 117.31 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 4.27, residual support = 15.1: HB2 ASP- 55 - HN GLN 56 4.52 +/- 0.11 74.832% * 57.1228% (0.59 4.58 14.19) = 86.631% kept HB2 PHE 51 - HN GLN 56 5.87 +/- 0.17 16.006% * 40.9927% (0.87 2.25 20.80) = 13.297% kept HE3 LYS+ 58 - HN GLN 56 6.82 +/- 0.86 9.111% * 0.3843% (0.91 0.02 0.02) = 0.071% HG2 MET 26 - HN GLN 56 20.58 +/- 0.54 0.009% * 0.2944% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLN 56 18.87 +/- 0.64 0.014% * 0.1446% (0.34 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLN 56 19.32 +/- 0.35 0.013% * 0.1071% (0.25 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLN 56 20.23 +/- 0.45 0.010% * 0.1071% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLN 56 26.35 +/- 0.52 0.002% * 0.3843% (0.91 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLN 56 22.58 +/- 0.44 0.005% * 0.1071% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN GLN 56 49.09 +/- 8.58 0.000% * 0.3556% (0.85 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 859 (4.42, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 6.79, residual support = 218.0: O HA GLN 56 - HN GLN 56 2.91 +/- 0.01 99.446% * 97.8854% (0.67 6.79 218.01) = 99.999% kept HA TYR 77 - HN GLN 56 7.14 +/- 0.53 0.512% * 0.1103% (0.25 0.02 0.02) = 0.001% HA1 GLY 59 - HN GLN 56 10.74 +/- 0.10 0.040% * 0.3032% (0.70 0.02 0.02) = 0.000% HA ASP- 70 - HN GLN 56 18.48 +/- 0.49 0.002% * 0.0883% (0.20 0.02 0.02) = 0.000% HB THR 42 - HN GLN 56 26.88 +/- 0.23 0.000% * 0.3889% (0.90 0.02 0.02) = 0.000% HA ASP- 30 - HN GLN 56 23.85 +/- 0.29 0.000% * 0.0695% (0.16 0.02 0.02) = 0.000% HA SER 103 - HN GLN 56 40.14 +/- 4.61 0.000% * 0.3829% (0.88 0.02 0.02) = 0.000% HA TYR 107 - HN GLN 56 48.70 +/- 8.08 0.000% * 0.3754% (0.87 0.02 0.02) = 0.000% HA SER 113 - HN GLN 56 59.12 +/-13.15 0.000% * 0.3959% (0.91 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 860 (2.32, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 6.47, residual support = 218.0: HG2 GLN 56 - HN GLN 56 3.63 +/- 0.11 99.974% * 99.8429% (0.56 6.47 218.01) = 100.000% kept HG2 GLU- 60 - HN GLN 56 14.46 +/- 0.67 0.026% * 0.1571% (0.28 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.78, 8.32, 117.31 ppm): 1 chemical-shift based assignment, quality = 0.344, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLN 56 11.04 +/- 0.15 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.91 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 3.64, residual support = 20.8: HB3 PHE 51 - HN GLN 56 4.27 +/- 0.20 99.994% * 98.9036% (0.77 3.64 20.80) = 100.000% kept HB2 ASP- 93 - HN GLN 56 23.45 +/- 1.07 0.004% * 0.6494% (0.91 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 56 27.02 +/- 0.29 0.002% * 0.4470% (0.63 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 3.51, residual support = 20.8: HA PHE 51 - HN GLN 56 4.32 +/- 0.17 99.702% * 99.2920% (0.92 3.51 20.80) = 99.999% kept HA LEU 7 - HN GLN 56 11.80 +/- 0.43 0.243% * 0.3428% (0.56 0.02 0.02) = 0.001% HA THR 11 - HN GLN 56 15.63 +/- 0.39 0.046% * 0.2534% (0.41 0.02 0.02) = 0.000% HA MET 46 - HN GLN 56 20.65 +/- 0.24 0.009% * 0.1119% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 866 (6.71, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.45, residual support = 20.8: QD PHE 51 - HN GLN 56 3.49 +/- 0.32 99.973% * 99.5636% (0.77 5.45 20.80) = 100.000% kept QD TYR 5 - HN GLN 56 14.11 +/- 0.55 0.027% * 0.4364% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 867 (7.60, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 5.35, residual support = 218.0: HE21 GLN 56 - HN GLN 56 5.05 +/- 0.42 97.589% * 99.1216% (0.88 5.35 218.01) = 99.991% kept HN TYR 77 - HN GLN 56 9.83 +/- 0.56 2.033% * 0.3633% (0.87 0.02 0.02) = 0.008% T HN ASP- 75 - HN GLN 56 13.06 +/- 0.63 0.356% * 0.3841% (0.92 0.02 0.02) = 0.001% T HD21 ASN 88 - HN GLN 56 20.89 +/- 0.93 0.022% * 0.1310% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 868 (3.83, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 0.0198, residual support = 0.0198: HD2 PRO 17 - HN GLN 56 16.07 +/- 0.64 66.065% * 16.8335% (0.63 0.02 0.02) = 62.423% kept HA LEU 31 - HN GLN 56 19.68 +/- 0.34 19.762% * 17.7952% (0.67 0.02 0.02) = 19.739% kept HA1 GLY 64 - HN GLN 56 21.06 +/- 0.44 13.211% * 22.6221% (0.85 0.02 0.02) = 16.775% kept QB SER 103 - HN GLN 56 35.78 +/- 4.51 0.787% * 18.7283% (0.70 0.02 0.02) = 0.827% QB SER 113 - HN GLN 56 52.70 +/-11.96 0.174% * 24.0209% (0.90 0.02 0.02) = 0.235% Distance limit 5.50 A violated in 20 structures by 9.51 A, eliminated. Peak unassigned. Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 5.9, residual support = 38.1: O HB3 ASP- 75 - HN ASP- 75 2.55 +/- 0.38 99.507% * 96.0862% (0.39 5.90 38.08) = 99.997% kept HB3 ASP- 6 - HN ASP- 75 6.55 +/- 0.28 0.480% * 0.5445% (0.65 0.02 23.45) = 0.003% HB3 ASP- 70 - HN ASP- 75 12.97 +/- 0.26 0.008% * 0.6058% (0.72 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 75 17.59 +/- 0.33 0.001% * 0.6058% (0.72 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 75 15.51 +/- 0.14 0.003% * 0.1977% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 75 19.24 +/- 0.64 0.001% * 0.5445% (0.65 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 75 27.86 +/- 3.84 0.000% * 0.5756% (0.69 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 75 23.53 +/- 1.28 0.000% * 0.1569% (0.19 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 75 31.40 +/- 4.00 0.000% * 0.5756% (0.69 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 75 35.05 +/- 5.58 0.000% * 0.1073% (0.13 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 7.93, residual support = 96.1: HB2 ARG+ 74 - HN ASP- 75 2.12 +/- 0.20 99.985% * 99.1032% (0.94 7.93 96.10) = 100.000% kept HB3 LYS+ 58 - HN ASP- 75 11.63 +/- 0.25 0.004% * 0.2256% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 75 11.28 +/- 0.47 0.005% * 0.0628% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 75 13.29 +/- 0.24 0.002% * 0.0946% (0.35 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 75 16.60 +/- 0.19 0.000% * 0.1926% (0.72 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 75 14.18 +/- 0.78 0.001% * 0.0561% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 75 14.33 +/- 0.27 0.001% * 0.0478% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 75 20.76 +/- 0.17 0.000% * 0.0441% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 75 60.27 +/-17.35 0.000% * 0.1731% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.82, support = 6.93, residual support = 96.1: O HA ARG+ 74 - HN ASP- 75 2.87 +/- 0.10 57.475% * 72.0451% (0.94 7.03 96.10) = 78.745% kept HD2 ARG+ 74 - HN ASP- 75 3.30 +/- 1.00 40.117% * 27.8543% (0.39 6.56 96.10) = 21.250% kept QB TYR 77 - HN ASP- 75 4.94 +/- 0.14 2.408% * 0.1006% (0.46 0.02 8.54) = 0.005% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.37, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 7.16, residual support = 96.1: HB3 ARG+ 74 - HN ASP- 75 3.49 +/- 0.38 100.000% *100.0000% (0.94 7.16 96.10) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 874 (7.59, 7.60, 117.07 ppm): 1 diagonal assignment: HN ASP- 75 - HN ASP- 75 (0.87) kept Peak 875 (6.71, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.73, residual support = 64.8: QD TYR 5 - HN ASP- 75 3.67 +/- 0.33 99.919% * 99.8057% (0.91 7.73 64.79) = 100.000% kept QD PHE 51 - HN ASP- 75 12.28 +/- 0.14 0.081% * 0.1943% (0.69 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.01, residual support = 64.8: QE TYR 5 - HN ASP- 75 3.89 +/- 0.34 100.000% *100.0000% (0.87 6.01 64.79) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 5.73, residual support = 38.1: O HA ASP- 75 - HN ASP- 75 2.88 +/- 0.03 99.504% * 98.2026% (0.91 5.73 38.08) = 99.998% kept HA LYS+ 69 - HN ASP- 75 7.08 +/- 0.26 0.459% * 0.3187% (0.85 0.02 0.02) = 0.001% HA ASP- 55 - HN ASP- 75 13.77 +/- 0.23 0.008% * 0.2845% (0.76 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 75 11.75 +/- 0.54 0.022% * 0.0622% (0.17 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 75 16.33 +/- 0.25 0.003% * 0.2968% (0.79 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 75 18.99 +/- 0.27 0.001% * 0.2716% (0.72 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 75 19.06 +/- 0.25 0.001% * 0.1334% (0.35 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 75 21.95 +/- 0.53 0.001% * 0.2968% (0.79 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 75 21.60 +/- 0.15 0.001% * 0.1334% (0.35 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 878 (2.91, 7.60, 117.07 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 7.16, residual support = 96.1: HD3 ARG+ 74 - HN ASP- 75 2.85 +/- 0.97 99.914% * 98.5518% (0.93 7.16 96.10) = 100.000% kept HB2 ASP- 70 - HN ASP- 75 12.57 +/- 0.26 0.044% * 0.2249% (0.76 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 75 14.87 +/- 0.65 0.019% * 0.2657% (0.89 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 75 15.99 +/- 0.24 0.010% * 0.2249% (0.76 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 75 16.06 +/- 0.31 0.010% * 0.2249% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 75 22.74 +/- 0.85 0.001% * 0.2593% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 75 22.79 +/- 0.47 0.001% * 0.1929% (0.65 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 75 31.90 +/- 3.23 0.000% * 0.0556% (0.19 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 879 (9.24, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.844, support = 4.56, residual support = 17.1: T HN GLY 76 - HN ASP- 75 4.56 +/- 0.06 61.694% * 42.4362% (0.82 4.06 11.78) = 54.444% kept T HN ASP- 6 - HN ASP- 75 4.96 +/- 0.28 38.217% * 57.3229% (0.87 5.15 23.45) = 45.556% kept HN HIS 80 - HN ASP- 75 13.56 +/- 0.14 0.089% * 0.2409% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.16, 7.60, 117.07 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 7.16, residual support = 96.1: HG2 ARG+ 74 - HN ASP- 75 3.40 +/- 0.47 99.954% * 98.9366% (0.94 7.16 96.10) = 100.000% kept QG2 THR 10 - HN ASP- 75 14.33 +/- 0.27 0.024% * 0.2173% (0.74 0.02 0.02) = 0.000% HB3 LEU 57 - HN ASP- 75 16.64 +/- 0.27 0.009% * 0.2620% (0.89 0.02 0.02) = 0.000% HG13 ILE 48 - HN ASP- 75 16.47 +/- 0.67 0.011% * 0.0691% (0.24 0.02 0.02) = 0.000% QG2 THR 42 - HN ASP- 75 23.60 +/- 0.19 0.001% * 0.1139% (0.39 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 75 41.40 +/- 9.96 0.000% * 0.2770% (0.94 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 75 58.97 +/-16.14 0.000% * 0.1242% (0.42 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 881 (0.76, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 0.0192, residual support = 0.0192: QD1 LEU 61 - HN ASP- 75 10.03 +/- 0.43 57.059% * 37.3551% (0.94 0.02 0.02) = 68.968% kept QG2 ILE 48 - HN ASP- 75 11.51 +/- 0.19 25.038% * 24.2190% (0.61 0.02 0.02) = 19.621% kept QD2 LEU 35 - HN ASP- 75 13.18 +/- 0.20 11.138% * 21.1958% (0.53 0.02 0.02) = 7.639% kept QG2 THR 10 - HN ASP- 75 14.33 +/- 0.27 6.765% * 17.2300% (0.43 0.02 0.02) = 3.771% Distance limit 5.50 A violated in 20 structures by 3.73 A, eliminated. Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.929, support = 0.0197, residual support = 0.0197: HA GLU- 60 - HN ASP- 75 16.36 +/- 0.34 91.319% * 86.6072% (0.94 0.02 0.02) = 98.551% kept HA ASP- 83 - HN ASP- 75 24.23 +/- 0.14 8.681% * 13.3928% (0.15 0.02 0.02) = 1.449% Distance limit 5.50 A violated in 20 structures by 10.86 A, eliminated. Peak unassigned. Peak 883 (0.95, 7.60, 117.07 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 7.16, residual support = 96.1: HG3 ARG+ 74 - HN ASP- 75 3.37 +/- 0.85 99.943% * 99.2911% (0.94 7.16 96.10) = 100.000% kept QG2 THR 10 - HN ASP- 75 14.33 +/- 0.27 0.030% * 0.2655% (0.90 0.02 0.02) = 0.000% HG LEU 57 - HN ASP- 75 16.61 +/- 0.58 0.012% * 0.2792% (0.94 0.02 0.02) = 0.000% QG2 VAL 43 - HN ASP- 75 18.03 +/- 0.97 0.008% * 0.0778% (0.26 0.02 0.02) = 0.000% QD1 LEU 37 - HN ASP- 75 18.83 +/- 0.61 0.006% * 0.0864% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 884 (5.40, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 5.75, residual support = 64.8: HA TYR 5 - HN ASP- 75 4.57 +/- 0.25 98.825% * 99.7459% (0.94 5.75 64.79) = 99.997% kept HA LYS+ 21 - HN ASP- 75 9.61 +/- 0.22 1.175% * 0.2541% (0.69 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 885 (4.78, 8.29, 117.00 ppm): 1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 103 29.72 +/- 4.23 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.98 A violated in 20 structures by 24.75 A, eliminated. Peak unassigned. Peak 886 (8.30, 8.29, 117.00 ppm): 1 diagonal assignment: HN SER 103 - HN SER 103 (0.68) kept Peak 887 (3.84, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 1.63, residual support = 4.52: O QB SER 103 - HN SER 103 2.44 +/- 0.24 99.997% * 95.5959% (0.94 1.63 4.52) = 100.000% kept HB THR 41 - HN SER 103 22.23 +/- 6.82 0.001% * 0.3264% (0.26 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 103 21.90 +/- 2.63 0.000% * 1.1328% (0.91 0.02 0.02) = 0.000% QB SER 95 - HN SER 103 19.30 +/- 1.94 0.001% * 0.3264% (0.26 0.02 0.02) = 0.000% HA LEU 31 - HN SER 103 22.79 +/- 3.84 0.000% * 0.4004% (0.32 0.02 0.02) = 0.000% HA VAL 39 - HN SER 103 25.09 +/- 6.22 0.000% * 0.2613% (0.21 0.02 0.02) = 0.000% QB SER 113 - HN SER 103 28.89 +/- 1.77 0.000% * 0.8063% (0.65 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 103 36.97 +/- 5.63 0.000% * 1.1506% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 888 (4.43, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.517, support = 1.16, residual support = 2.57: O HA SER 103 - HN SER 103 2.90 +/- 0.02 19.349% * 77.4157% (0.79 1.31 4.52) = 51.222% kept O HA MET 102 - HN SER 103 2.29 +/- 0.08 80.642% * 17.6879% (0.23 1.00 0.53) = 48.777% kept HB THR 42 - HN SER 103 16.88 +/- 6.03 0.008% * 0.8032% (0.53 0.02 0.02) = 0.000% HA TYR 107 - HN SER 103 14.78 +/- 0.92 0.001% * 1.2306% (0.82 0.02 0.02) = 0.000% HA SER 113 - HN SER 103 31.87 +/- 1.87 0.000% * 1.0302% (0.68 0.02 0.02) = 0.000% HA TYR 77 - HN SER 103 35.58 +/- 4.14 0.000% * 1.0842% (0.72 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 103 33.29 +/- 4.01 0.000% * 0.3945% (0.26 0.02 0.02) = 0.000% HA GLN 56 - HN SER 103 40.12 +/- 4.40 0.000% * 0.3538% (0.23 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 889 (4.63, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.42, residual support = 39.9: O HA THR 42 - HN VAL 43 2.27 +/- 0.11 99.982% * 99.0249% (0.53 5.42 39.92) = 100.000% kept HA ARG+ 47 - HN VAL 43 9.77 +/- 0.17 0.016% * 0.1075% (0.15 0.02 0.02) = 0.000% HA PRO 17 - HN VAL 43 18.85 +/- 0.51 0.000% * 0.2501% (0.36 0.02 0.02) = 0.000% HA ASP- 15 - HN VAL 43 20.23 +/- 0.41 0.000% * 0.3096% (0.45 0.02 0.02) = 0.000% HA LEU 61 - HN VAL 43 16.41 +/- 0.42 0.001% * 0.0523% (0.08 0.02 0.02) = 0.000% HA SER 67 - HN VAL 43 17.48 +/- 0.32 0.000% * 0.0523% (0.08 0.02 0.02) = 0.000% HA TRP 117 - HN VAL 43 54.15 +/- 9.45 0.000% * 0.2034% (0.29 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 890 (8.89, 8.90, 116.98 ppm): 1 diagonal assignment: HN VAL 43 - HN VAL 43 (0.42) kept Peak 891 (0.99, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 5.77, residual support = 79.0: QG1 VAL 43 - HN VAL 43 2.04 +/- 0.42 81.220% * 41.4786% (0.31 5.49 78.99) = 76.737% kept QG2 VAL 43 - HN VAL 43 3.21 +/- 0.67 17.663% * 57.8019% (0.36 6.70 78.99) = 23.256% kept QG2 THR 41 - HN VAL 43 4.38 +/- 0.15 1.108% * 0.2616% (0.55 0.02 0.02) = 0.007% QG1 VAL 38 - HN VAL 43 9.75 +/- 0.45 0.008% * 0.1196% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 43 14.16 +/- 0.36 0.001% * 0.2641% (0.55 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 43 22.29 +/- 5.88 0.000% * 0.0742% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.70, 8.90, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 5.56, residual support = 79.0: O HA VAL 43 - HN VAL 43 2.80 +/- 0.04 99.999% * 99.7284% (0.45 5.56 78.99) = 100.000% kept HA2 GLY 59 - HN VAL 43 19.70 +/- 0.53 0.001% * 0.2716% (0.34 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 893 (4.42, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.425, support = 5.82, residual support = 39.9: HB THR 42 - HN VAL 43 3.15 +/- 0.32 99.933% * 98.0571% (0.42 5.82 39.92) = 100.000% kept HA SER 103 - HN VAL 43 17.84 +/- 5.48 0.033% * 0.4258% (0.54 0.02 0.02) = 0.000% HA MET 102 - HN VAL 43 16.85 +/- 4.84 0.029% * 0.0597% (0.08 0.02 0.02) = 0.000% HA TYR 107 - HN VAL 43 27.84 +/- 7.28 0.002% * 0.4325% (0.55 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 43 20.02 +/- 0.45 0.002% * 0.1978% (0.25 0.02 0.02) = 0.000% HA TYR 77 - HN VAL 43 21.95 +/- 0.34 0.001% * 0.2498% (0.31 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 43 25.69 +/- 0.47 0.000% * 0.1814% (0.23 0.02 0.02) = 0.000% HA SER 113 - HN VAL 43 42.70 +/- 8.28 0.000% * 0.3957% (0.50 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 5.57, residual support = 79.0: O HB VAL 43 - HN VAL 43 2.86 +/- 0.47 99.725% * 98.4073% (0.34 5.57 78.99) = 100.000% kept HB2 LEU 28 - HN VAL 43 11.80 +/- 0.65 0.033% * 0.5627% (0.54 0.02 0.02) = 0.000% HB VAL 38 - HN VAL 43 9.53 +/- 0.47 0.105% * 0.1154% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN VAL 43 10.05 +/- 0.42 0.076% * 0.1154% (0.11 0.02 1.52) = 0.000% HB2 LEU 31 - HN VAL 43 10.56 +/- 0.40 0.060% * 0.1154% (0.11 0.02 0.02) = 0.000% HG3 GLN 56 - HN VAL 43 27.84 +/- 0.59 0.000% * 0.5818% (0.55 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 43 26.32 +/- 0.44 0.000% * 0.1021% (0.10 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.03, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 9.43, residual support = 74.2: T HN ASP- 44 - HN VAL 43 2.65 +/- 0.15 99.996% * 99.6608% (0.50 9.43 74.25) = 100.000% kept HN LYS+ 92 - HN VAL 43 14.58 +/- 0.89 0.004% * 0.1334% (0.31 0.02 0.02) = 0.000% HN ALA 24 - HN VAL 43 20.82 +/- 0.41 0.000% * 0.0588% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HN VAL 43 31.10 +/- 7.17 0.000% * 0.1057% (0.25 0.02 0.02) = 0.000% HN VAL 114 - HN VAL 43 44.78 +/- 8.48 0.000% * 0.0413% (0.10 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.19, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.425, support = 5.46, residual support = 39.9: QG2 THR 42 - HN VAL 43 3.57 +/- 0.23 99.600% * 98.7825% (0.42 5.46 39.92) = 99.998% kept HG13 ILE 48 - HN VAL 43 9.24 +/- 0.42 0.370% * 0.4370% (0.51 0.02 0.02) = 0.002% QG2 THR 10 - HN VAL 43 14.16 +/- 0.36 0.028% * 0.3313% (0.39 0.02 0.02) = 0.000% HB3 LEU 57 - HN VAL 43 22.00 +/- 0.57 0.002% * 0.1054% (0.12 0.02 0.02) = 0.000% QG LYS+ 118 - HN VAL 43 51.74 +/- 8.32 0.000% * 0.3438% (0.40 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 0.02, residual support = 1.52: HN LYS+ 34 - HN VAL 43 7.61 +/- 0.41 100.000% *100.0000% (0.45 0.02 1.52) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 3.93, residual support = 21.2: HG2 GLU- 36 - HN VAL 43 4.38 +/- 0.41 99.696% * 99.2208% (0.55 3.93 21.16) = 99.999% kept QB ASN 88 - HN VAL 43 11.88 +/- 0.30 0.285% * 0.2863% (0.31 0.02 0.02) = 0.001% HB2 TYR 5 - HN VAL 43 19.90 +/- 0.47 0.012% * 0.2268% (0.25 0.02 0.02) = 0.000% HB2 ASP- 6 - HN VAL 43 22.08 +/- 0.44 0.007% * 0.2661% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 899 (2.21, 8.90, 116.98 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.44, residual support = 21.2: HG3 GLU- 36 - HN VAL 43 3.27 +/- 0.34 98.021% * 97.8237% (0.53 4.44 21.16) = 99.998% kept HG2 MET 46 - HN VAL 43 6.76 +/- 0.28 1.527% * 0.0922% (0.11 0.02 24.59) = 0.001% QG GLU- 101 - HN VAL 43 13.35 +/- 3.87 0.290% * 0.0922% (0.11 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 43 11.60 +/- 1.46 0.075% * 0.0719% (0.09 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 43 13.17 +/- 1.11 0.028% * 0.1749% (0.21 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 43 15.39 +/- 0.68 0.011% * 0.3383% (0.40 0.02 0.02) = 0.000% QG GLU- 94 - HN VAL 43 14.17 +/- 1.45 0.020% * 0.1589% (0.19 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 43 17.58 +/- 0.51 0.005% * 0.4301% (0.51 0.02 0.02) = 0.000% HB2 MET 26 - HN VAL 43 15.32 +/- 0.51 0.011% * 0.1749% (0.21 0.02 0.02) = 0.000% HG LEU 68 - HN VAL 43 16.29 +/- 0.43 0.007% * 0.1749% (0.21 0.02 0.02) = 0.000% HB2 LEU 68 - HN VAL 43 18.36 +/- 0.46 0.004% * 0.1295% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 43 20.53 +/- 1.07 0.002% * 0.1295% (0.15 0.02 0.02) = 0.000% HG2 GLU- 3 - HN VAL 43 25.88 +/- 0.39 0.000% * 0.2089% (0.25 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 900 (1.78, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 0.0189, residual support = 0.0189: HB2 LEU 61 - HN VAL 43 13.95 +/- 0.31 28.012% * 20.9441% (0.55 0.02 0.02) = 41.740% kept HD2 LYS+ 20 - HN VAL 43 15.20 +/- 0.59 17.006% * 21.1781% (0.55 0.02 0.02) = 25.623% kept QD1 LEU 71 - HN VAL 43 13.04 +/- 0.23 42.011% * 7.2885% (0.19 0.02 0.02) = 21.785% kept HB3 LYS+ 66 - HN VAL 43 19.62 +/- 0.36 3.632% * 20.9441% (0.55 0.02 0.02) = 5.412% kept QB ARG+ 78 - HN VAL 43 18.02 +/- 0.34 6.030% * 5.9409% (0.15 0.02 0.02) = 2.549% QB GLU- 3 - HN VAL 43 22.06 +/- 0.38 1.789% * 17.1095% (0.45 0.02 0.02) = 2.178% QB LYS+ 109 - HN VAL 43 28.48 +/- 6.81 1.520% * 6.5949% (0.17 0.02 0.02) = 0.713% Distance limit 5.50 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.315, support = 1.26, residual support = 5.8: HA LYS+ 33 - HN VAL 43 4.52 +/- 0.42 89.720% * 90.5918% (0.31 1.26 5.80) = 99.937% kept HB3 SER 45 - HN VAL 43 6.94 +/- 0.41 8.883% * 0.3438% (0.08 0.02 16.54) = 0.038% HA VAL 38 - HN VAL 43 10.61 +/- 0.45 0.545% * 1.6433% (0.36 0.02 0.02) = 0.011% HB3 SER 27 - HN VAL 43 12.34 +/- 0.31 0.228% * 2.5346% (0.55 0.02 0.02) = 0.007% QA GLY 86 - HN VAL 43 10.77 +/- 0.67 0.541% * 0.9534% (0.21 0.02 0.02) = 0.006% HD3 PRO 23 - HN VAL 43 15.78 +/- 0.46 0.051% * 1.7449% (0.38 0.02 0.02) = 0.001% HA LEU 68 - HN VAL 43 17.55 +/- 0.33 0.028% * 0.3438% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 43 24.71 +/- 0.45 0.004% * 1.8446% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 904 (0.97, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.527, support = 7.46, residual support = 74.2: QG2 VAL 43 - HN ASP- 44 2.83 +/- 0.57 45.275% * 85.2766% (0.61 7.68 74.25) = 83.546% kept QG1 VAL 43 - HN ASP- 44 2.90 +/- 1.05 53.536% * 14.1994% (0.12 6.33 74.25) = 16.449% kept QG2 THR 41 - HN ASP- 44 5.42 +/- 0.25 1.179% * 0.1965% (0.54 0.02 0.02) = 0.005% QG2 THR 10 - HN ASP- 44 15.03 +/- 0.33 0.002% * 0.2222% (0.61 0.02 0.02) = 0.000% QG1 VAL 38 - HN ASP- 44 11.66 +/- 0.39 0.008% * 0.0307% (0.08 0.02 0.02) = 0.000% HG LEU 57 - HN ASP- 44 20.76 +/- 0.59 0.000% * 0.0397% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN ASP- 44 25.53 +/- 0.51 0.000% * 0.0350% (0.10 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 905 (4.45, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 5.76, residual support = 43.9: O HA ASP- 44 - HN ASP- 44 2.77 +/- 0.05 99.983% * 98.2894% (0.23 5.76 43.89) = 100.000% kept HA MET 102 - HN ASP- 44 16.21 +/- 4.65 0.016% * 0.8920% (0.61 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 44 22.56 +/- 0.24 0.000% * 0.6955% (0.47 0.02 0.02) = 0.000% HA TYR 107 - HN ASP- 44 28.47 +/- 6.37 0.000% * 0.1232% (0.08 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 906 (8.89, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 9.43, residual support = 74.2: T HN VAL 43 - HN ASP- 44 2.65 +/- 0.15 99.999% * 99.9382% (0.47 9.43 74.25) = 100.000% kept HN LEU 7 - HN ASP- 44 19.72 +/- 0.33 0.001% * 0.0618% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 907 (3.70, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 7.26, residual support = 74.2: O HA VAL 43 - HN ASP- 44 3.59 +/- 0.04 99.996% * 99.7871% (0.52 7.26 74.25) = 100.000% kept HA2 GLY 59 - HN ASP- 44 19.09 +/- 0.51 0.004% * 0.2129% (0.40 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.56, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 5.85, residual support = 43.9: O HB3 ASP- 44 - HN ASP- 44 2.13 +/- 0.30 99.996% * 99.4801% (0.56 5.85 43.89) = 100.000% kept HB2 ASP- 90 - HN ASP- 44 14.58 +/- 1.70 0.003% * 0.2147% (0.35 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 44 16.92 +/- 0.37 0.001% * 0.2301% (0.38 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 44 19.87 +/- 0.43 0.000% * 0.0751% (0.12 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 5.24, residual support = 43.9: O HB2 ASP- 44 - HN ASP- 44 3.17 +/- 0.30 99.571% * 98.9150% (0.40 5.24 43.89) = 99.997% kept HB2 ASP- 93 - HN ASP- 44 8.88 +/- 2.02 0.428% * 0.5786% (0.61 0.02 0.02) = 0.003% HB3 PHE 51 - HN ASP- 44 22.11 +/- 0.21 0.001% * 0.5064% (0.54 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.08, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.555, support = 6.18, residual support = 74.2: HB VAL 43 - HN ASP- 44 3.81 +/- 0.49 99.389% * 98.9756% (0.56 6.18 74.25) = 99.999% kept HB2 LEU 28 - HN ASP- 44 10.98 +/- 0.61 0.226% * 0.2593% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 10.86 +/- 0.41 0.235% * 0.1601% (0.28 0.02 0.02) = 0.000% HB VAL 38 - HN ASP- 44 11.74 +/- 0.33 0.147% * 0.1601% (0.28 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASP- 44 28.02 +/- 0.73 0.001% * 0.2982% (0.52 0.02 0.02) = 0.000% HB2 GLN 56 - HN ASP- 44 26.27 +/- 0.40 0.001% * 0.1468% (0.25 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.02, 8.03, 116.98 ppm): 1 diagonal assignment: HN ASP- 44 - HN ASP- 44 (0.52) kept Peak 912 (7.78, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 9.73, residual support = 47.0: T HN SER 45 - HN ASP- 44 2.60 +/- 0.12 99.714% * 99.6570% (0.57 9.73 47.02) = 99.999% kept T HN GLU- 36 - HN ASP- 44 7.42 +/- 0.36 0.203% * 0.2174% (0.61 0.02 0.50) = 0.000% HN LEU 37 - HN ASP- 44 8.58 +/- 0.34 0.083% * 0.1256% (0.35 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.19, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 5.49, residual support = 15.9: QG2 THR 42 - HN ASP- 44 4.22 +/- 0.23 98.879% * 98.6739% (0.57 5.49 15.87) = 99.996% kept HG13 ILE 48 - HN ASP- 44 9.06 +/- 0.39 1.062% * 0.3887% (0.62 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 44 15.03 +/- 0.33 0.050% * 0.2781% (0.44 0.02 0.02) = 0.000% HB3 LEU 57 - HN ASP- 44 21.97 +/- 0.65 0.005% * 0.1462% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN ASP- 44 25.16 +/- 0.86 0.002% * 0.0771% (0.12 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 44 31.83 +/- 5.98 0.001% * 0.0867% (0.14 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 44 52.49 +/- 7.67 0.000% * 0.3493% (0.56 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 6.41, residual support = 20.5: HN MET 46 - HN ASP- 44 4.49 +/- 0.18 99.824% * 99.8811% (0.57 6.41 20.51) = 100.000% kept HN ASP- 63 - HN ASP- 44 13.19 +/- 0.28 0.161% * 0.0521% (0.10 0.02 0.02) = 0.000% QD PHE 16 - HN ASP- 44 19.54 +/- 0.33 0.015% * 0.0668% (0.12 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.63, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 4.21, residual support = 15.9: HA THR 42 - HN ASP- 44 4.12 +/- 0.22 99.087% * 98.6668% (0.57 4.21 15.87) = 99.999% kept HA ARG+ 47 - HN ASP- 44 9.20 +/- 0.17 0.843% * 0.1567% (0.19 0.02 0.02) = 0.001% HA LEU 61 - HN ASP- 44 15.44 +/- 0.39 0.038% * 0.0783% (0.10 0.02 0.02) = 0.000% HA PRO 17 - HN ASP- 44 20.50 +/- 0.41 0.007% * 0.3487% (0.43 0.02 0.02) = 0.000% HA ASP- 15 - HN ASP- 44 21.74 +/- 0.34 0.005% * 0.4240% (0.52 0.02 0.02) = 0.000% HA SER 67 - HN ASP- 44 17.08 +/- 0.43 0.021% * 0.0783% (0.10 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 44 55.06 +/- 8.64 0.000% * 0.2471% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.88, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.57, support = 3.77, residual support = 36.2: HB3 SER 45 - HN ASP- 44 5.99 +/- 0.29 44.758% * 75.6608% (0.59 4.46 47.02) = 76.714% kept HA LYS+ 33 - HN ASP- 44 6.03 +/- 0.59 45.700% * 22.4539% (0.52 1.50 0.35) = 23.246% kept HB THR 41 - HN ASP- 44 8.67 +/- 0.29 4.705% * 0.1886% (0.33 0.02 0.02) = 0.020% QB SER 95 - HN ASP- 44 9.52 +/- 0.72 2.893% * 0.1886% (0.33 0.02 0.02) = 0.012% HA VAL 39 - HN ASP- 44 11.86 +/- 0.29 0.705% * 0.2174% (0.38 0.02 0.02) = 0.003% HA VAL 38 - HN ASP- 44 13.04 +/- 0.28 0.396% * 0.2739% (0.47 0.02 0.02) = 0.002% HB3 SER 27 - HN ASP- 44 11.83 +/- 0.55 0.729% * 0.0798% (0.14 0.02 0.02) = 0.001% HA LEU 68 - HN ASP- 44 17.36 +/- 0.37 0.071% * 0.3391% (0.59 0.02 0.02) = 0.001% HB3 SER 67 - HN ASP- 44 19.26 +/- 0.51 0.038% * 0.3109% (0.54 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 44 31.08 +/- 5.99 0.005% * 0.2870% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 917 (0.82, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.179, support = 0.0178, residual support = 0.0178: QG2 VAL 84 - HN ASP- 44 6.72 +/- 0.18 38.564% * 9.7316% (0.25 0.02 0.02) = 54.984% kept QG1 VAL 84 - HN ASP- 44 6.63 +/- 0.66 43.824% * 4.1456% (0.11 0.02 0.02) = 26.618% kept QG2 VAL 39 - HN ASP- 44 8.51 +/- 0.26 9.313% * 5.2701% (0.14 0.02 0.02) = 7.191% kept QD2 LEU 28 - HN ASP- 44 10.07 +/- 0.68 3.880% * 7.3061% (0.19 0.02 0.02) = 4.154% QG2 ILE 79 - HN ASP- 44 11.20 +/- 0.21 1.792% * 10.6127% (0.28 0.02 0.02) = 2.787% QD2 LEU 61 - HN ASP- 44 13.34 +/- 0.77 0.663% * 22.8446% (0.60 0.02 0.02) = 2.218% QG2 ILE 9 - HN ASP- 44 11.76 +/- 0.27 1.349% * 4.6845% (0.12 0.02 0.02) = 0.926% QG2 THR 10 - HN ASP- 44 15.03 +/- 0.33 0.306% * 15.1448% (0.40 0.02 0.02) = 0.680% HG LEU 71 - HN ASP- 44 17.09 +/- 0.32 0.142% * 14.3575% (0.38 0.02 0.02) = 0.299% QD2 LEU 7 - HN ASP- 44 16.69 +/- 0.51 0.166% * 5.9025% (0.15 0.02 0.02) = 0.143% Distance limit 5.50 A violated in 15 structures by 0.31 A, eliminated. Peak unassigned. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.306, support = 0.0194, residual support = 5.42: HG3 GLU- 36 - HN ASP- 44 5.81 +/- 0.26 80.453% * 11.6111% (0.28 0.02 0.50) = 72.390% kept HG2 MET 46 - HN ASP- 44 7.51 +/- 0.20 17.906% * 17.7898% (0.43 0.02 20.51) = 24.685% kept QG GLU- 94 - HN ASP- 44 12.13 +/- 1.55 1.285% * 22.4650% (0.54 0.02 0.02) = 2.237% HG2 GLN 49 - HN ASP- 44 15.11 +/- 0.74 0.275% * 25.6692% (0.61 0.02 0.02) = 0.546% HG2 PRO 23 - HN ASP- 44 18.40 +/- 0.68 0.082% * 22.4650% (0.54 0.02 0.02) = 0.143% Distance limit 5.50 A violated in 9 structures by 0.12 A, eliminated. Peak unassigned. Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 6.03, residual support = 158.9: O HB2 ASN 12 - HN ASN 12 3.54 +/- 0.02 99.256% * 99.1681% (0.87 6.03 158.90) = 99.998% kept HD2 ARG+ 47 - HN ASN 12 8.55 +/- 1.03 0.680% * 0.2804% (0.74 0.02 0.02) = 0.002% HB2 PHE 91 - HN ASN 12 12.58 +/- 1.05 0.058% * 0.2912% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN ASN 12 18.09 +/- 0.50 0.006% * 0.1766% (0.47 0.02 0.02) = 0.000% HB2 TYR 107 - HN ASN 12 37.56 +/- 9.83 0.001% * 0.0837% (0.22 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 5.2, residual support = 27.8: QG2 THR 11 - HN ASN 12 4.40 +/- 0.09 36.952% * 54.4850% (0.88 6.06 40.56) = 56.426% kept QG2 THR 10 - HN ASN 12 4.44 +/- 0.27 36.952% * 35.5978% (0.81 4.29 12.19) = 36.866% kept QG2 THR 14 - HN ASN 12 4.84 +/- 0.72 25.663% * 9.3243% (0.30 3.01 6.93) = 6.706% kept HG3 ARG+ 78 - HN ASN 12 9.84 +/- 0.34 0.302% * 0.0453% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASN 12 13.50 +/- 0.16 0.044% * 0.1812% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ASN 12 13.73 +/- 0.80 0.046% * 0.1575% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASN 12 14.06 +/- 0.15 0.035% * 0.0955% (0.47 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASN 12 19.83 +/- 0.72 0.004% * 0.0453% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASN 12 22.90 +/- 0.98 0.002% * 0.0681% (0.33 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.03, residual support = 158.9: O HB3 ASN 12 - HN ASN 12 2.42 +/- 0.16 100.000% *100.0000% (0.87 6.03 158.90) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 922 (5.12, 8.50, 116.80 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 5.82, residual support = 40.6: O HA THR 11 - HN ASN 12 2.23 +/- 0.09 99.968% * 99.5512% (0.89 5.82 40.56) = 100.000% kept HA MET 46 - HN ASN 12 8.73 +/- 0.27 0.030% * 0.3077% (0.80 0.02 0.02) = 0.000% HA PHE 51 - HN ASN 12 13.84 +/- 0.41 0.002% * 0.1411% (0.37 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 923 (4.50, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.798, support = 6.06, residual support = 40.6: HB THR 11 - HN ASN 12 3.40 +/- 0.20 90.972% * 97.8725% (0.80 6.06 40.56) = 99.985% kept HA ALA 13 - HN ASN 12 5.14 +/- 0.13 7.697% * 0.1229% (0.30 0.02 35.33) = 0.011% HA THR 14 - HN ASN 12 7.11 +/- 0.03 1.129% * 0.3407% (0.84 0.02 6.93) = 0.004% HA ASP- 90 - HN ASN 12 11.60 +/- 0.58 0.062% * 0.2884% (0.71 0.02 0.02) = 0.000% HA THR 41 - HN ASN 12 11.17 +/- 0.40 0.075% * 0.1753% (0.43 0.02 0.02) = 0.000% HA ASP- 93 - HN ASN 12 16.19 +/- 0.84 0.009% * 0.3531% (0.87 0.02 0.02) = 0.000% HA THR 62 - HN ASN 12 15.26 +/- 0.68 0.012% * 0.2330% (0.58 0.02 0.02) = 0.000% HA SER 45 - HN ASN 12 12.87 +/- 0.27 0.032% * 0.0556% (0.14 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 12 15.57 +/- 0.13 0.010% * 0.0631% (0.16 0.02 0.02) = 0.000% HA MET 96 - HN ASN 12 22.74 +/- 1.41 0.001% * 0.3602% (0.89 0.02 0.02) = 0.000% HA PRO 23 - HN ASN 12 22.50 +/- 0.19 0.001% * 0.1352% (0.33 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 5.46, residual support = 158.9: O HA ASN 12 - HN ASN 12 2.74 +/- 0.05 99.976% * 99.2958% (0.40 5.46 158.90) = 100.000% kept HA GLN 49 - HN ASN 12 10.96 +/- 0.27 0.024% * 0.7042% (0.77 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.68, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.528, support = 5.09, residual support = 47.2: QG1 VAL 82 - HN ASN 12 3.88 +/- 0.41 66.655% * 73.2929% (0.58 5.22 53.05) = 85.571% kept QG2 THR 10 - HN ASN 12 4.44 +/- 0.27 31.516% * 26.1337% (0.25 4.29 12.19) = 14.427% kept QD1 ILE 48 - HN ASN 12 7.75 +/- 0.26 1.175% * 0.0670% (0.14 0.02 0.02) = 0.001% QD1 ILE 79 - HN ASN 12 10.06 +/- 0.22 0.235% * 0.0966% (0.20 0.02 0.02) = 0.000% QD1 LEU 31 - HN ASN 12 10.38 +/- 0.44 0.197% * 0.1082% (0.22 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASN 12 10.68 +/- 0.92 0.182% * 0.0966% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASN 12 13.70 +/- 0.22 0.036% * 0.1082% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASN 12 20.70 +/- 0.22 0.003% * 0.0966% (0.20 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 3.58, residual support = 11.5: HE1 HIS 80 - HN ASN 12 2.79 +/- 0.42 90.588% * 35.6481% (0.54 3.23 12.28) = 84.476% kept HN THR 14 - HN ASN 12 4.25 +/- 0.05 9.240% * 64.2238% (0.58 5.46 6.93) = 15.524% kept HN THR 41 - HN ASN 12 9.17 +/- 0.40 0.116% * 0.0561% (0.14 0.02 0.02) = 0.000% QE PHE 91 - HN ASN 12 10.21 +/- 0.79 0.056% * 0.0720% (0.18 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 927 (0.89, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.739, support = 4.29, residual support = 12.2: QG2 THR 10 - HN ASN 12 4.44 +/- 0.27 65.482% * 98.0211% (0.74 4.29 12.19) = 99.874% kept QG1 VAL 39 - HN ASN 12 5.44 +/- 1.00 28.277% * 0.1694% (0.27 0.02 1.16) = 0.075% QG2 VAL 38 - HN ASN 12 6.61 +/- 0.34 5.994% * 0.5441% (0.88 0.02 0.02) = 0.051% QD1 LEU 7 - HN ASN 12 13.28 +/- 0.44 0.089% * 0.2672% (0.43 0.02 0.02) = 0.000% QG1 VAL 73 - HN ASN 12 13.55 +/- 0.23 0.078% * 0.1694% (0.27 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASN 12 13.92 +/- 0.22 0.066% * 0.1526% (0.25 0.02 0.02) = 0.000% QG1 VAL 97 - HN ASN 12 19.32 +/- 2.19 0.014% * 0.1694% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASN 12 44.29 +/-10.78 0.000% * 0.5067% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 5.91, residual support = 33.6: QB ALA 13 - HN ASN 12 4.16 +/- 0.16 57.996% * 88.6646% (0.86 6.04 35.33) = 92.556% kept QG2 THR 10 - HN ASN 12 4.44 +/- 0.27 41.424% * 9.9819% (0.14 4.29 12.19) = 7.443% kept HG2 ARG+ 78 - HN ASN 12 9.97 +/- 0.53 0.323% * 0.0759% (0.22 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASN 12 10.69 +/- 0.30 0.201% * 0.1038% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 12 14.97 +/- 0.39 0.027% * 0.2955% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASN 12 16.12 +/- 0.84 0.018% * 0.3035% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN ASN 12 19.21 +/- 0.42 0.006% * 0.2089% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASN 12 22.46 +/- 0.39 0.002% * 0.2982% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASN 12 21.19 +/- 0.45 0.003% * 0.0677% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.49, 8.50, 116.80 ppm): 1 diagonal assignment: HN ASN 12 - HN ASN 12 (0.80) kept Peak 930 (4.30, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 2.96, residual support = 53.1: HA VAL 82 - HN ASN 12 3.50 +/- 0.53 99.949% * 97.5772% (0.84 2.96 53.05) = 100.000% kept HA ASP- 55 - HN ASN 12 15.24 +/- 0.66 0.025% * 0.3950% (0.50 0.02 0.02) = 0.000% HB2 SER 27 - HN ASN 12 20.41 +/- 0.43 0.003% * 0.6052% (0.77 0.02 0.02) = 0.000% HB THR 62 - HN ASN 12 15.82 +/- 0.95 0.015% * 0.1076% (0.14 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 12 19.55 +/- 0.25 0.005% * 0.2380% (0.30 0.02 0.02) = 0.000% HA SER 95 - HN ASN 12 21.03 +/- 0.77 0.003% * 0.3671% (0.47 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASN 12 41.36 +/-11.26 0.000% * 0.4231% (0.54 0.02 0.02) = 0.000% HA THR 111 - HN ASN 12 45.55 +/-12.00 0.000% * 0.2868% (0.37 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 3.07, residual support = 11.7: O HA GLU- 94 - HN SER 95 2.54 +/- 0.41 92.831% * 96.3818% (0.57 3.07 11.66) = 99.953% kept HB THR 62 - HN SER 95 5.57 +/- 0.89 7.156% * 0.5894% (0.53 0.02 0.02) = 0.047% HA LEU 71 - HN SER 95 13.15 +/- 0.87 0.009% * 0.9377% (0.85 0.02 0.02) = 0.000% HA MET 26 - HN SER 95 15.14 +/- 0.57 0.002% * 0.6286% (0.57 0.02 0.02) = 0.000% HA LEU 35 - HN SER 95 17.37 +/- 0.84 0.001% * 0.7426% (0.67 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 95 16.43 +/- 1.83 0.002% * 0.2999% (0.27 0.02 0.02) = 0.000% HA LYS+ 109 - HN SER 95 39.24 +/- 4.38 0.000% * 0.1499% (0.14 0.02 0.02) = 0.000% HA THR 111 - HN SER 95 44.48 +/- 5.61 0.000% * 0.2702% (0.24 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.16, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 3.14, residual support = 8.42: HN MET 96 - HN SER 95 2.67 +/- 0.55 95.374% * 94.0004% (0.46 3.14 8.42) = 99.985% kept HN GLY 64 - HN SER 95 6.35 +/- 1.27 4.557% * 0.2839% (0.22 0.02 0.02) = 0.014% HN LYS+ 99 - HN SER 95 10.68 +/- 1.25 0.034% * 0.6906% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HN SER 95 11.86 +/- 0.76 0.023% * 0.2535% (0.20 0.02 0.02) = 0.000% HN TYR 100 - HN SER 95 13.70 +/- 1.19 0.007% * 0.3166% (0.24 0.02 0.02) = 0.000% HN GLY 86 - HN SER 95 16.38 +/- 0.96 0.003% * 0.2839% (0.22 0.02 0.02) = 0.000% HN GLY 87 - HN SER 95 16.85 +/- 0.61 0.003% * 0.3166% (0.24 0.02 0.02) = 0.000% HN TYR 107 - HN SER 95 33.22 +/- 3.40 0.000% * 1.1360% (0.88 0.02 0.02) = 0.000% HN GLY 108 - HN SER 95 36.31 +/- 3.58 0.000% * 0.6906% (0.53 0.02 0.02) = 0.000% HN SER 113 - HN SER 95 47.76 +/- 6.17 0.000% * 1.0770% (0.83 0.02 0.02) = 0.000% HN ALA 116 - HN SER 95 56.84 +/- 7.52 0.000% * 0.9510% (0.74 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.78, 8.42, 116.59 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 95 13.86 +/- 0.86 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.41 A violated in 20 structures by 8.45 A, eliminated. Peak unassigned. Peak 935 (8.42, 8.42, 116.59 ppm): 1 diagonal assignment: HN SER 95 - HN SER 95 (0.88) kept Peak 936 (3.86, 8.42, 116.59 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 3.16, residual support = 10.5: O QB SER 95 - HN SER 95 3.02 +/- 0.29 99.057% * 96.3756% (0.83 3.16 10.46) = 99.998% kept HA1 GLY 64 - HN SER 95 6.88 +/- 0.88 0.891% * 0.1987% (0.27 0.02 0.02) = 0.002% HB3 SER 45 - HN SER 95 12.18 +/- 1.21 0.030% * 0.3387% (0.46 0.02 0.02) = 0.000% HA LEU 68 - HN SER 95 14.34 +/- 0.71 0.009% * 0.3387% (0.46 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 95 15.47 +/- 0.46 0.006% * 0.4165% (0.57 0.02 0.02) = 0.000% HB THR 41 - HN SER 95 17.08 +/- 1.06 0.004% * 0.6090% (0.83 0.02 0.02) = 0.000% HA VAL 39 - HN SER 95 19.72 +/- 0.94 0.001% * 0.5774% (0.79 0.02 0.02) = 0.000% QB SER 103 - HN SER 95 19.97 +/- 2.47 0.002% * 0.3134% (0.43 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 95 29.07 +/- 0.82 0.000% * 0.3645% (0.50 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 95 37.06 +/- 3.46 0.000% * 0.4675% (0.64 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.91, 8.42, 116.59 ppm): 9 chemical-shift based assignments, quality = 0.881, support = 3.07, residual support = 11.7: QB GLU- 94 - HN SER 95 3.79 +/- 0.49 99.542% * 97.3384% (0.88 3.07 11.66) = 99.998% kept HB2 LYS+ 66 - HN SER 95 10.72 +/- 0.67 0.215% * 0.6222% (0.86 0.02 0.82) = 0.001% HB3 LYS+ 33 - HN SER 95 13.11 +/- 1.04 0.078% * 0.5302% (0.74 0.02 0.02) = 0.000% QB GLU- 101 - HN SER 95 14.84 +/- 2.01 0.062% * 0.1583% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HN SER 95 13.60 +/- 0.79 0.050% * 0.1413% (0.20 0.02 0.02) = 0.000% QB GLU- 89 - HN SER 95 14.00 +/- 0.99 0.047% * 0.0979% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 95 23.92 +/- 1.05 0.002% * 0.5860% (0.81 0.02 0.02) = 0.000% HG3 GLU- 3 - HN SER 95 22.94 +/- 0.65 0.002% * 0.2165% (0.30 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 95 27.10 +/- 0.71 0.001% * 0.3090% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.09, 8.42, 116.59 ppm): 7 chemical-shift based assignments, quality = 0.772, support = 0.0195, residual support = 0.0195: HB2 LEU 28 - HN SER 95 8.01 +/- 0.81 79.373% * 26.6346% (0.81 0.02 0.02) = 87.547% kept HB VAL 43 - HN SER 95 11.53 +/- 1.53 12.142% * 19.8193% (0.60 0.02 0.02) = 9.965% kept HB2 LEU 31 - HN SER 95 12.07 +/- 0.80 6.923% * 7.1945% (0.22 0.02 0.02) = 2.062% HB2 LYS+ 34 - HN SER 95 17.06 +/- 0.77 0.895% * 4.4519% (0.14 0.02 0.02) = 0.165% HB VAL 38 - HN SER 95 19.06 +/- 0.89 0.462% * 7.1945% (0.22 0.02 0.02) = 0.138% HG3 GLN 56 - HN SER 95 25.99 +/- 1.06 0.075% * 28.2816% (0.86 0.02 0.02) = 0.088% HB2 GLN 56 - HN SER 95 23.72 +/- 1.03 0.131% * 6.4237% (0.20 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 20 structures by 2.31 A, eliminated. Peak unassigned. Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.34, residual support = 8.3: HB2 ASP- 93 - HN SER 95 5.11 +/- 0.58 96.438% * 98.6117% (0.60 3.34 8.30) = 99.968% kept HB2 ASP- 44 - HN SER 95 9.21 +/- 1.15 3.534% * 0.8577% (0.88 0.02 0.02) = 0.032% HB3 PHE 51 - HN SER 95 22.02 +/- 0.88 0.019% * 0.2653% (0.27 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 95 25.00 +/- 0.91 0.009% * 0.2653% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 940 (0.91, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 6.35, residual support = 84.2: QG1 VAL 39 - HN VAL 39 2.15 +/- 0.15 73.939% * 65.0944% (0.98 6.09 86.45) = 84.485% kept QG2 VAL 38 - HN VAL 39 2.65 +/- 0.42 25.908% * 34.1136% (0.41 7.75 71.61) = 15.514% kept QD1 LEU 37 - HN VAL 39 6.18 +/- 0.10 0.141% * 0.1385% (0.64 0.02 24.36) = 0.000% QG2 THR 10 - HN VAL 39 9.48 +/- 0.23 0.011% * 0.1888% (0.87 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 39 13.58 +/- 0.22 0.001% * 0.2136% (0.98 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 39 16.41 +/- 2.14 0.001% * 0.2136% (0.98 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 39 39.45 +/- 9.84 0.000% * 0.0375% (0.17 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 941 (1.89, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 7.05, residual support = 86.5: O HB VAL 39 - HN VAL 39 2.49 +/- 0.12 99.963% * 98.1716% (0.91 7.05 86.45) = 100.000% kept HB3 LYS+ 33 - HN VAL 39 10.01 +/- 0.13 0.024% * 0.1708% (0.56 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 39 12.75 +/- 0.66 0.006% * 0.2912% (0.95 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 39 19.31 +/- 3.58 0.001% * 0.3017% (0.99 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 39 14.90 +/- 0.54 0.002% * 0.1353% (0.44 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 39 18.09 +/- 1.92 0.001% * 0.2416% (0.79 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 39 17.99 +/- 0.52 0.001% * 0.0752% (0.25 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 39 23.30 +/- 0.25 0.000% * 0.2957% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 39 19.93 +/- 0.37 0.000% * 0.0672% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 39 21.88 +/- 0.28 0.000% * 0.1029% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 39 23.44 +/- 0.43 0.000% * 0.1469% (0.48 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 942 (7.34, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.967, support = 10.0, residual support = 71.6: HN VAL 38 - HN VAL 39 2.61 +/- 0.04 91.860% * 99.5027% (0.97 10.00 71.61) = 99.983% kept HN THR 41 - HN VAL 39 3.95 +/- 0.19 7.948% * 0.1921% (0.93 0.02 48.13) = 0.017% HD22 ASN 12 - HN VAL 39 8.89 +/- 1.11 0.074% * 0.1149% (0.56 0.02 1.16) = 0.000% HN THR 14 - HN VAL 39 8.67 +/- 0.20 0.068% * 0.0835% (0.41 0.02 0.02) = 0.000% QE PHE 16 - HN VAL 39 9.22 +/- 0.42 0.049% * 0.1068% (0.52 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 943 (7.87, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 8.92, residual support = 78.7: T HN GLY 40 - HN VAL 39 2.31 +/- 0.06 100.000% * 99.6989% (0.93 8.92 78.68) = 100.000% kept HN VAL 97 - HN VAL 39 19.74 +/- 1.44 0.000% * 0.0730% (0.30 0.02 0.02) = 0.000% HN LYS+ 118 - HN VAL 39 56.35 +/-13.29 0.000% * 0.2281% (0.95 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 944 (3.88, 8.31, 116.54 ppm): 9 chemical-shift based assignments, quality = 0.746, support = 6.51, residual support = 83.6: O HA VAL 39 - HN VAL 39 2.88 +/- 0.01 77.971% * 51.8551% (0.79 6.18 86.45) = 80.685% kept O HA VAL 38 - HN VAL 39 3.60 +/- 0.02 20.642% * 46.8813% (0.56 7.90 71.61) = 19.311% kept HB THR 41 - HN VAL 39 5.85 +/- 0.20 1.141% * 0.1523% (0.72 0.02 48.13) = 0.003% HA LYS+ 33 - HN VAL 39 7.73 +/- 0.14 0.211% * 0.1357% (0.64 0.02 0.02) = 0.001% HB3 SER 45 - HN VAL 39 10.89 +/- 0.74 0.030% * 0.2097% (0.99 0.02 0.02) = 0.000% QB SER 95 - HN VAL 39 15.49 +/- 0.70 0.003% * 0.1523% (0.72 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 39 18.07 +/- 0.22 0.001% * 0.2097% (0.99 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 39 21.63 +/- 0.23 0.000% * 0.2056% (0.97 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 39 32.89 +/- 9.51 0.000% * 0.1984% (0.93 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 945 (2.06, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 7.07, residual support = 71.6: HB VAL 38 - HN VAL 39 3.10 +/- 0.15 99.525% * 98.9958% (0.95 7.07 71.61) = 99.999% kept HB VAL 43 - HN VAL 39 8.15 +/- 1.10 0.415% * 0.1643% (0.56 0.02 0.02) = 0.001% HB2 LEU 31 - HN VAL 39 11.20 +/- 0.32 0.047% * 0.2801% (0.95 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 39 15.21 +/- 0.42 0.008% * 0.1301% (0.44 0.02 0.02) = 0.000% QG MET 96 - HN VAL 39 18.41 +/- 1.79 0.003% * 0.0807% (0.27 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 39 23.41 +/- 0.48 0.001% * 0.2845% (0.97 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 39 19.52 +/- 2.64 0.002% * 0.0646% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.251, support = 0.0188, residual support = 0.0188: HB2 MET 46 - HN VAL 39 6.94 +/- 0.44 87.838% * 7.4877% (0.27 0.02 0.02) = 88.164% kept HB3 LYS+ 33 - HN VAL 39 10.01 +/- 0.13 10.154% * 4.1552% (0.15 0.02 0.02) = 5.656% kept HB3 GLU- 19 - HN VAL 39 14.18 +/- 0.47 1.285% * 26.6922% (0.98 0.02 0.02) = 4.599% HB2 LEU 71 - HN VAL 39 18.41 +/- 0.27 0.262% * 24.8600% (0.91 0.02 0.02) = 0.874% QB GLU- 94 - HN VAL 39 17.99 +/- 0.52 0.301% * 11.0715% (0.41 0.02 0.02) = 0.447% HB3 GLN 56 - HN VAL 39 23.10 +/- 0.40 0.067% * 17.4215% (0.64 0.02 0.02) = 0.156% HB2 LYS+ 66 - HN VAL 39 21.88 +/- 0.28 0.093% * 8.3120% (0.30 0.02 0.02) = 0.104% Distance limit 5.50 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 947 (1.74, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 6.23, residual support = 24.4: HB2 LEU 37 - HN VAL 39 5.73 +/- 0.32 33.555% * 73.6156% (0.98 5.98 24.36) = 61.003% kept HG LEU 37 - HN VAL 39 5.14 +/- 0.37 62.504% * 25.2533% (0.30 6.63 24.36) = 38.981% kept HD2 LYS+ 34 - HN VAL 39 9.09 +/- 0.47 2.010% * 0.2279% (0.91 0.02 0.02) = 0.011% HD2 LYS+ 33 - HN VAL 39 9.75 +/- 1.24 1.600% * 0.0927% (0.37 0.02 0.02) = 0.004% QB ARG+ 78 - HN VAL 39 13.83 +/- 0.23 0.155% * 0.1696% (0.68 0.02 0.02) = 0.001% QD1 LEU 71 - HN VAL 39 14.26 +/- 0.22 0.129% * 0.1498% (0.60 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 39 18.19 +/- 0.29 0.030% * 0.2214% (0.89 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 39 30.43 +/- 9.57 0.017% * 0.1597% (0.64 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 39 53.17 +/-12.19 0.000% * 0.0550% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 39 56.13 +/-12.68 0.000% * 0.0550% (0.22 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 1.95, residual support = 5.12: QG2 THR 11 - HN VAL 39 4.31 +/- 0.15 57.322% * 96.1112% (0.72 1.96 5.15) = 99.557% kept QB ALA 81 - HN VAL 39 4.56 +/- 0.25 41.244% * 0.5554% (0.41 0.02 0.20) = 0.414% QG2 THR 10 - HN VAL 39 9.48 +/- 0.23 0.500% * 1.2670% (0.93 0.02 0.02) = 0.011% HG3 LYS+ 32 - HN VAL 39 9.61 +/- 0.47 0.474% * 1.2470% (0.91 0.02 0.02) = 0.011% HG3 LYS+ 20 - HN VAL 39 9.66 +/- 0.26 0.460% * 0.8193% (0.60 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 6.81, residual support = 20.9: T HN LEU 37 - HN VAL 39 4.15 +/- 0.12 62.141% * 47.9306% (0.75 6.93 24.36) = 60.532% kept HN GLU- 36 - HN VAL 39 4.51 +/- 0.10 37.425% * 51.8889% (0.86 6.61 15.47) = 39.467% kept HN SER 45 - HN VAL 39 9.50 +/- 0.18 0.435% * 0.1805% (0.98 0.02 0.02) = 0.002% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.825, support = 5.29, residual support = 78.7: HA2 GLY 40 - HN VAL 39 4.68 +/- 0.16 99.995% * 99.9106% (0.82 5.29 78.68) = 100.000% kept HA2 GLY 53 - HN VAL 39 24.54 +/- 0.74 0.005% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.36, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.152, support = 6.12, residual support = 28.9: HB3 LEU 35 - HN VAL 39 4.81 +/- 0.35 95.908% * 88.9964% (0.15 6.12 28.86) = 99.960% kept HB2 LYS+ 20 - HN VAL 39 10.07 +/- 0.21 1.228% * 0.8449% (0.44 0.02 0.02) = 0.012% QG2 THR 10 - HN VAL 39 9.48 +/- 0.23 1.790% * 0.4743% (0.25 0.02 0.02) = 0.010% HG3 ARG+ 47 - HN VAL 39 12.39 +/- 0.43 0.362% * 1.5089% (0.79 0.02 0.02) = 0.006% HB3 LEU 7 - HN VAL 39 13.49 +/- 0.25 0.212% * 1.8186% (0.95 0.02 0.02) = 0.005% HG LEU 28 - HN VAL 39 14.16 +/- 1.00 0.177% * 1.6346% (0.86 0.02 0.02) = 0.003% HB3 LEU 28 - HN VAL 39 13.21 +/- 0.70 0.263% * 0.8449% (0.44 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN VAL 39 18.43 +/- 0.32 0.033% * 1.3705% (0.72 0.02 0.02) = 0.001% QG LYS+ 109 - HN VAL 39 30.73 +/- 9.95 0.028% * 1.5089% (0.79 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 39 53.85 +/-12.05 0.000% * 0.7073% (0.37 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 39 57.12 +/-12.90 0.000% * 0.2908% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 4.2, residual support = 28.9: QD2 LEU 35 - HN VAL 39 4.65 +/- 0.13 96.134% * 98.8757% (0.98 4.20 28.86) = 99.989% kept QG2 ILE 48 - HN VAL 39 9.28 +/- 0.24 1.576% * 0.4586% (0.95 0.02 0.02) = 0.008% QG2 THR 10 - HN VAL 39 9.48 +/- 0.23 1.381% * 0.1958% (0.41 0.02 0.02) = 0.003% QD1 ILE 79 - HN VAL 39 10.70 +/- 0.22 0.658% * 0.0733% (0.15 0.02 0.02) = 0.001% QD1 LEU 61 - HN VAL 39 14.08 +/- 1.16 0.152% * 0.2500% (0.52 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 39 15.83 +/- 0.75 0.066% * 0.0733% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 39 17.56 +/- 0.24 0.034% * 0.0733% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 953 (8.31, 8.31, 116.54 ppm): 1 diagonal assignment: HN VAL 39 - HN VAL 39 (0.93) kept Peak 955 (8.64, 8.65, 116.66 ppm): 1 diagonal assignment: HN THR 85 - HN THR 85 (0.69) kept Peak 956 (4.19, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.71, support = 4.68, residual support = 33.9: O HA THR 85 - HN THR 85 2.87 +/- 0.05 76.815% * 78.7492% (0.75 4.59 34.33) = 93.061% kept O HA VAL 84 - HN THR 85 3.52 +/- 0.10 22.888% * 19.7047% (0.15 5.81 27.93) = 6.938% kept HA LYS+ 92 - HN THR 85 9.67 +/- 1.63 0.189% * 0.1170% (0.26 0.02 0.02) = 0.000% HA GLU- 89 - HN THR 85 9.63 +/- 1.01 0.065% * 0.1410% (0.31 0.02 0.02) = 0.000% HA LEU 37 - HN THR 85 11.79 +/- 0.37 0.016% * 0.1410% (0.31 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 85 17.74 +/- 4.84 0.019% * 0.1170% (0.26 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 85 17.13 +/- 3.20 0.006% * 0.0855% (0.19 0.02 0.02) = 0.000% HB THR 14 - HN THR 85 15.43 +/- 0.56 0.003% * 0.1170% (0.26 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 85 25.84 +/- 0.23 0.000% * 0.3075% (0.67 0.02 0.02) = 0.000% HA THR 2 - HN THR 85 31.79 +/- 0.47 0.000% * 0.2974% (0.65 0.02 0.02) = 0.000% HB THR 2 - HN THR 85 31.42 +/- 0.67 0.000% * 0.1170% (0.26 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 85 60.53 +/-10.02 0.000% * 0.1058% (0.23 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.23, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.93, residual support = 34.3: QG2 THR 85 - HN THR 85 2.51 +/- 0.43 99.984% * 99.3279% (0.67 4.93 34.33) = 100.000% kept QG2 THR 10 - HN THR 85 12.56 +/- 0.33 0.010% * 0.2638% (0.44 0.02 0.02) = 0.000% HB3 LEU 61 - HN THR 85 16.24 +/- 0.69 0.002% * 0.3083% (0.52 0.02 0.02) = 0.000% HG LEU 31 - HN THR 85 14.84 +/- 1.03 0.004% * 0.0999% (0.17 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 958 (4.86, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.17, residual support = 12.1: HA ASP- 83 - HN THR 85 3.69 +/- 0.34 99.963% * 98.5839% (0.73 3.17 12.12) = 100.000% kept HA ILE 79 - HN THR 85 16.13 +/- 0.22 0.016% * 0.5166% (0.60 0.02 0.02) = 0.000% HA THR 10 - HN THR 85 15.39 +/- 0.35 0.021% * 0.2892% (0.34 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 85 27.90 +/- 0.34 0.001% * 0.6103% (0.71 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.84, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.689, support = 6.25, residual support = 27.9: QG1 VAL 84 - HN THR 85 2.74 +/- 0.52 82.657% * 44.8077% (0.67 6.15 27.93) = 80.933% kept QG2 VAL 84 - HN THR 85 3.72 +/- 0.17 16.130% * 54.0812% (0.75 6.68 27.93) = 19.063% kept QG2 VAL 39 - HN THR 85 5.82 +/- 0.37 1.131% * 0.1536% (0.71 0.02 0.02) = 0.004% QG2 ILE 9 - HN THR 85 11.75 +/- 0.28 0.018% * 0.1499% (0.69 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 85 12.03 +/- 0.20 0.015% * 0.1609% (0.75 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 85 11.90 +/- 0.71 0.019% * 0.0790% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 85 12.56 +/- 0.33 0.012% * 0.1136% (0.53 0.02 0.02) = 0.000% QD1 ILE 9 - HN THR 85 13.66 +/- 0.23 0.007% * 0.1356% (0.63 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 85 14.04 +/- 0.75 0.006% * 0.0405% (0.19 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 85 17.38 +/- 0.35 0.002% * 0.0919% (0.43 0.02 0.02) = 0.000% HG LEU 71 - HN THR 85 20.97 +/- 0.45 0.001% * 0.1499% (0.69 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 85 17.64 +/- 0.20 0.002% * 0.0361% (0.17 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 960 (8.20, 8.65, 116.66 ppm): 9 chemical-shift based assignments, quality = 0.396, support = 5.77, residual support = 46.9: T HN GLY 86 - HN THR 85 2.49 +/- 0.20 95.354% * 97.6523% (0.40 5.77 46.86) = 99.984% kept HN GLY 87 - HN THR 85 4.18 +/- 0.21 4.566% * 0.3133% (0.37 0.02 6.04) = 0.015% HN ASP- 93 - HN THR 85 9.97 +/- 1.70 0.069% * 0.3387% (0.40 0.02 0.02) = 0.000% HN LEU 31 - HN THR 85 15.69 +/- 0.40 0.002% * 0.3644% (0.43 0.02 0.02) = 0.000% T HN GLY 64 - HN THR 85 15.64 +/- 0.63 0.002% * 0.3387% (0.40 0.02 0.02) = 0.000% HN LYS+ 99 - HN THR 85 17.37 +/- 3.89 0.004% * 0.1274% (0.15 0.02 0.02) = 0.000% HN MET 96 - HN THR 85 15.49 +/- 1.31 0.002% * 0.1605% (0.19 0.02 0.02) = 0.000% HN GLY 108 - HN THR 85 34.70 +/- 8.67 0.000% * 0.1274% (0.15 0.02 0.02) = 0.000% HN ARG+ 115 - HN THR 85 51.97 +/- 9.83 0.000% * 0.5773% (0.67 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 961 (2.26, 8.65, 116.66 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 5.25, residual support = 27.9: HB VAL 84 - HN THR 85 3.82 +/- 0.84 91.228% * 98.8784% (0.75 5.25 27.93) = 99.993% kept HG2 MET 46 - HN THR 85 6.34 +/- 0.49 8.691% * 0.0661% (0.13 0.02 0.83) = 0.006% HB2 GLN 49 - HN THR 85 13.94 +/- 0.91 0.072% * 0.3641% (0.73 0.02 0.02) = 0.000% HB3 TYR 22 - HN THR 85 20.85 +/- 0.25 0.005% * 0.3764% (0.75 0.02 0.02) = 0.000% HG2 GLU- 19 - HN THR 85 23.12 +/- 0.35 0.003% * 0.3151% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 962 (3.92, 8.65, 116.66 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 2.11, residual support = 46.8: QA GLY 86 - HN THR 85 4.29 +/- 0.18 84.553% * 96.2078% (0.65 2.11 46.86) = 99.950% kept QA GLY 87 - HN THR 85 5.84 +/- 0.19 13.802% * 0.2624% (0.19 0.02 6.04) = 0.044% HA GLU- 36 - HN THR 85 8.55 +/- 0.33 1.370% * 0.2926% (0.21 0.02 0.02) = 0.005% HA LYS+ 33 - HN THR 85 12.09 +/- 0.39 0.173% * 0.1624% (0.12 0.02 0.02) = 0.000% HA VAL 38 - HN THR 85 13.66 +/- 0.36 0.082% * 0.2083% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - HN THR 85 18.18 +/- 0.50 0.015% * 0.7642% (0.55 0.02 0.02) = 0.000% HD3 PRO 23 - HN THR 85 21.77 +/- 0.40 0.005% * 1.0524% (0.75 0.02 0.02) = 0.000% HA2 GLY 76 - HN THR 85 26.51 +/- 0.24 0.002% * 1.0500% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.76, 8.65, 116.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 965 (2.86, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.29, residual support = 12.1: HB2 ASP- 83 - HN THR 85 4.10 +/- 0.55 99.909% * 99.7678% (0.55 3.29 12.12) = 100.000% kept HB3 TYR 100 - HN THR 85 19.48 +/- 5.47 0.091% * 0.2322% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (2.43, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 3.31, residual support = 12.1: HB3 ASP- 83 - HN THR 85 4.63 +/- 0.55 99.978% * 99.0244% (0.43 3.31 12.12) = 100.000% kept HG3 MET 26 - HN THR 85 19.44 +/- 0.57 0.022% * 0.9756% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.74, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.77, support = 8.45, residual support = 215.1: O HB2 LEU 37 - HN LEU 37 2.75 +/- 0.49 55.178% * 70.2335% (0.90 8.52 215.08) = 75.454% kept HG LEU 37 - HN LEU 37 2.83 +/- 0.48 43.515% * 28.9682% (0.38 8.25 215.08) = 24.544% kept HD2 LYS+ 34 - HN LEU 37 5.79 +/- 0.47 0.586% * 0.1427% (0.78 0.02 0.02) = 0.002% HD2 LYS+ 33 - HN LEU 37 6.15 +/- 1.42 0.715% * 0.0832% (0.45 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 37 13.57 +/- 0.28 0.003% * 0.0832% (0.45 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 37 15.81 +/- 0.27 0.001% * 0.0967% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - HN LEU 37 18.02 +/- 0.35 0.001% * 0.1368% (0.74 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 37 28.26 +/- 8.72 0.000% * 0.0899% (0.49 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 37 17.80 +/- 0.93 0.001% * 0.0338% (0.18 0.02 0.02) = 0.000% HB VAL 4 - HN LEU 37 19.03 +/- 0.48 0.000% * 0.0264% (0.14 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 37 51.77 +/-11.22 0.000% * 0.0527% (0.29 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 37 54.73 +/-11.70 0.000% * 0.0527% (0.29 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.17, 7.79, 116.23 ppm): 11 chemical-shift based assignments, quality = 0.759, support = 7.3, residual support = 49.4: HB2 GLU- 36 - HN LEU 37 4.00 +/- 0.07 41.750% * 86.2985% (0.88 7.47 49.38) = 83.766% kept HG3 GLU- 36 - HN LEU 37 3.77 +/- 0.30 58.076% * 12.0227% (0.14 6.38 49.38) = 16.233% kept HB ILE 48 - HN LEU 37 12.55 +/- 0.25 0.044% * 0.1866% (0.71 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 37 16.88 +/- 3.77 0.033% * 0.2190% (0.83 0.02 0.02) = 0.000% HB2 MET 26 - HN LEU 37 13.81 +/- 0.31 0.025% * 0.1677% (0.64 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 37 15.76 +/- 1.76 0.016% * 0.2310% (0.88 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 37 14.31 +/- 0.76 0.021% * 0.1677% (0.64 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 37 15.32 +/- 1.24 0.015% * 0.1955% (0.74 0.02 0.02) = 0.000% HG LEU 68 - HN LEU 37 15.40 +/- 0.31 0.013% * 0.1677% (0.64 0.02 0.02) = 0.000% HB2 LEU 68 - HN LEU 37 17.31 +/- 0.30 0.006% * 0.1955% (0.74 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 37 23.74 +/- 0.30 0.001% * 0.1481% (0.56 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.61, 7.79, 116.23 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 7.94, residual support = 215.1: O HB3 LEU 37 - HN LEU 37 3.14 +/- 0.59 96.088% * 98.7941% (0.90 7.94 215.08) = 99.996% kept HD3 LYS+ 34 - HN LEU 37 6.47 +/- 0.38 1.938% * 0.0967% (0.35 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN LEU 37 7.16 +/- 0.77 1.275% * 0.1356% (0.49 0.02 0.02) = 0.002% HG2 LYS+ 34 - HN LEU 37 7.66 +/- 0.14 0.629% * 0.0795% (0.29 0.02 0.02) = 0.001% HB3 GLN 49 - HN LEU 37 15.72 +/- 0.82 0.009% * 0.1871% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 37 12.64 +/- 0.37 0.031% * 0.0451% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 37 14.12 +/- 0.41 0.016% * 0.0510% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 37 18.20 +/- 0.28 0.004% * 0.1970% (0.71 0.02 0.02) = 0.000% HB VAL 73 - HN LEU 37 17.26 +/- 0.32 0.005% * 0.1459% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 19.96 +/- 0.31 0.002% * 0.0789% (0.28 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 37 20.03 +/- 0.53 0.002% * 0.0451% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 37 23.07 +/- 0.60 0.001% * 0.0795% (0.29 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 37 42.32 +/- 9.87 0.000% * 0.0643% (0.23 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 970 (1.97, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.61, residual support = 49.4: HB3 GLU- 36 - HN LEU 37 2.81 +/- 0.13 99.149% * 98.9381% (0.86 7.61 49.38) = 99.998% kept HB2 LYS+ 33 - HN LEU 37 6.73 +/- 0.28 0.544% * 0.2815% (0.93 0.02 0.02) = 0.002% HB2 MET 46 - HN LEU 37 7.54 +/- 0.36 0.290% * 0.1821% (0.60 0.02 0.02) = 0.001% HG3 PRO 23 - HN LEU 37 15.01 +/- 0.22 0.004% * 0.2599% (0.86 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 37 13.91 +/- 0.24 0.007% * 0.0783% (0.26 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 37 18.27 +/- 0.35 0.001% * 0.2044% (0.67 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 37 15.33 +/- 0.29 0.004% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 971 (7.34, 7.79, 116.23 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 10.0, residual support = 119.4: HN VAL 38 - HN LEU 37 2.64 +/- 0.09 99.238% * 99.5038% (0.92 10.00 119.44) = 99.999% kept HN THR 41 - HN LEU 37 6.06 +/- 0.32 0.733% * 0.1853% (0.86 0.02 0.63) = 0.001% QE PHE 16 - HN LEU 37 11.90 +/- 0.43 0.012% * 0.1137% (0.53 0.02 0.02) = 0.000% HD22 ASN 12 - HN LEU 37 12.61 +/- 1.05 0.009% * 0.1218% (0.56 0.02 0.02) = 0.000% HN THR 14 - HN LEU 37 12.75 +/- 0.25 0.008% * 0.0754% (0.35 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 972 (7.79, 7.79, 116.23 ppm): 1 diagonal assignment: HN LEU 37 - HN LEU 37 (0.81) kept Peak 973 (4.17, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 7.94, residual support = 215.1: O HA LEU 37 - HN LEU 37 2.79 +/- 0.03 99.972% * 98.5492% (0.90 7.94 215.08) = 100.000% kept HB THR 14 - HN LEU 37 12.68 +/- 0.44 0.012% * 0.2549% (0.92 0.02 0.02) = 0.000% HA VAL 84 - HN LEU 37 13.56 +/- 0.23 0.008% * 0.2520% (0.91 0.02 0.02) = 0.000% HA GLU- 98 - HN LEU 37 17.90 +/- 1.48 0.002% * 0.2566% (0.93 0.02 0.02) = 0.000% HA THR 85 - HN LEU 37 14.46 +/- 0.45 0.005% * 0.0715% (0.26 0.02 0.02) = 0.000% HA GLU- 89 - HN LEU 37 18.73 +/- 0.62 0.001% * 0.2482% (0.90 0.02 0.02) = 0.000% HA1 GLY 72 - HN LEU 37 22.15 +/- 0.35 0.000% * 0.0397% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HN LEU 37 55.48 +/-11.71 0.000% * 0.2566% (0.93 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 37 47.59 +/-11.02 0.000% * 0.0715% (0.26 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 974 (0.92, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.811, support = 7.58, residual support = 202.5: QD1 LEU 37 - HN LEU 37 3.71 +/- 0.18 74.537% * 75.7554% (0.81 7.96 215.08) = 93.422% kept QG1 VAL 39 - HN LEU 37 4.95 +/- 0.56 16.884% * 23.5207% (0.88 2.27 24.36) = 6.571% kept QG2 VAL 38 - HN LEU 37 5.35 +/- 0.25 8.467% * 0.0489% (0.21 0.02 119.44) = 0.007% QG2 THR 10 - HN LEU 37 12.33 +/- 0.29 0.055% * 0.1963% (0.83 0.02 0.02) = 0.000% QG1 VAL 73 - HN LEU 37 13.74 +/- 0.27 0.029% * 0.2076% (0.88 0.02 0.02) = 0.000% QG1 VAL 97 - HN LEU 37 14.83 +/- 2.09 0.025% * 0.2076% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HN LEU 37 21.53 +/- 0.54 0.002% * 0.0297% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LEU 37 23.75 +/- 0.46 0.001% * 0.0339% (0.14 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.31, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 6.93, residual support = 24.4: T HN VAL 39 - HN LEU 37 4.15 +/- 0.12 99.501% * 98.9168% (0.92 6.93 24.36) = 99.999% kept HN ASP- 83 - HN LEU 37 10.60 +/- 0.37 0.366% * 0.1080% (0.35 0.02 0.02) = 0.000% HN LEU 28 - HN LEU 37 13.96 +/- 0.23 0.069% * 0.2778% (0.90 0.02 0.02) = 0.000% HN MET 102 - HN LEU 37 19.46 +/- 4.57 0.036% * 0.1746% (0.56 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 37 18.87 +/- 3.21 0.020% * 0.1080% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HN LEU 37 24.03 +/- 0.28 0.003% * 0.2497% (0.81 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 37 22.73 +/- 0.22 0.004% * 0.0570% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 37 38.84 +/-10.26 0.001% * 0.1080% (0.35 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.93, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 8.29, residual support = 49.4: O HA GLU- 36 - HN LEU 37 3.64 +/- 0.01 99.758% * 98.4084% (0.53 8.29 49.38) = 99.999% kept QA GLY 86 - HN LEU 37 12.63 +/- 0.71 0.061% * 0.4195% (0.93 0.02 0.02) = 0.000% HD3 PRO 23 - HN LEU 37 13.48 +/- 0.19 0.039% * 0.3639% (0.81 0.02 0.02) = 0.000% HB3 SER 27 - HN LEU 37 13.61 +/- 0.21 0.036% * 0.1725% (0.38 0.02 0.02) = 0.000% HA LEU 28 - HN LEU 37 11.75 +/- 0.28 0.089% * 0.0647% (0.14 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 37 15.79 +/- 0.17 0.015% * 0.2207% (0.49 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 37 21.75 +/- 0.40 0.002% * 0.3504% (0.78 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 977 (2.77, 7.79, 116.23 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 7.22, residual support = 49.4: HG2 GLU- 36 - HN LEU 37 2.39 +/- 0.23 99.994% * 99.3335% (0.74 7.22 49.38) = 100.000% kept QB ASN 88 - HN LEU 37 12.99 +/- 0.18 0.004% * 0.3082% (0.83 0.02 0.02) = 0.000% HB2 ASP- 6 - HN LEU 37 18.01 +/- 0.27 0.001% * 0.2981% (0.81 0.02 0.02) = 0.000% HB2 TYR 5 - HN LEU 37 17.40 +/- 0.39 0.001% * 0.0602% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.31, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.695, support = 0.0184, residual support = 0.0184: HA VAL 82 - HN LEU 37 9.97 +/- 0.58 51.238% * 18.2104% (0.86 0.02 0.02) = 77.534% kept HA ASN 29 - HN LEU 37 10.40 +/- 0.25 39.674% * 4.3919% (0.21 0.02 0.02) = 14.479% kept HB2 SER 27 - HN LEU 37 14.87 +/- 0.20 4.605% * 8.8443% (0.42 0.02 0.02) = 3.384% HA SER 95 - HN LEU 37 18.25 +/- 0.72 1.409% * 18.2104% (0.86 0.02 0.02) = 2.132% HA ASP- 75 - HN LEU 37 19.50 +/- 0.23 0.909% * 15.0760% (0.71 0.02 0.02) = 1.139% HA ASP- 55 - HN LEU 37 23.28 +/- 0.46 0.314% * 18.6610% (0.88 0.02 0.02) = 0.486% HA LYS+ 66 - HN LEU 37 19.95 +/- 0.28 0.793% * 5.4849% (0.26 0.02 0.02) = 0.362% HA LYS+ 69 - HN LEU 37 21.54 +/- 0.30 0.501% * 6.7291% (0.32 0.02 0.02) = 0.280% HA LYS+ 109 - HN LEU 37 32.23 +/- 9.95 0.556% * 4.3919% (0.21 0.02 0.02) = 0.203% Distance limit 5.50 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.416, support = 0.0194, residual support = 0.0194: HG LEU 28 - HN LEU 37 13.70 +/- 0.91 24.551% * 16.0566% (0.60 0.02 0.02) = 45.060% kept QG2 THR 10 - HN LEU 37 12.33 +/- 0.29 44.377% * 5.2180% (0.20 0.02 0.02) = 26.468% kept HB3 LEU 7 - HN LEU 37 14.41 +/- 0.37 17.448% * 5.5259% (0.21 0.02 0.02) = 11.021% kept QB ALA 65 - HN LEU 37 15.83 +/- 0.33 9.886% * 7.6608% (0.29 0.02 0.02) = 8.656% kept HB3 LYS+ 58 - HN LEU 37 19.96 +/- 0.31 2.469% * 20.8982% (0.78 0.02 0.02) = 5.898% kept HB2 ARG+ 74 - HN LEU 37 22.37 +/- 0.32 1.245% * 19.8748% (0.74 0.02 0.02) = 2.829% QG LYS+ 119 - HN LEU 37 52.47 +/-11.10 0.024% * 24.7656% (0.93 0.02 0.02) = 0.069% Distance limit 5.50 A violated in 20 structures by 5.28 A, eliminated. Peak unassigned. Peak 982 (4.77, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.57, 8.11, 116.10 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 0.02, residual support = 0.02: HB THR 10 - HN THR 2 24.32 +/- 0.36 67.019% * 31.9597% (0.35 0.02 0.02) = 75.053% kept HA TYR 100 - HN THR 2 31.61 +/- 4.04 15.565% * 17.4233% (0.19 0.02 0.02) = 9.502% kept HA ASP- 105 - HN THR 2 36.51 +/- 7.53 10.661% * 25.3085% (0.27 0.02 0.02) = 9.455% kept HA ASP- 112 - HN THR 2 47.05 +/-13.90 6.755% * 25.3085% (0.27 0.02 0.02) = 5.990% kept Distance limit 4.35 A violated in 20 structures by 18.05 A, eliminated. Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.394, support = 0.0187, residual support = 0.179: HA1 GLY 25 - HN THR 2 11.61 +/- 1.75 92.558% * 19.5842% (0.42 0.02 0.19) = 93.600% kept HA LYS+ 120 - HN THR 2 63.90 +/-21.24 1.778% * 28.2583% (0.61 0.02 0.02) = 2.595% HA THR 106 - HN THR 2 37.91 +/- 8.33 1.323% * 28.2583% (0.61 0.02 0.02) = 1.931% HA LYS+ 34 - HN THR 2 20.37 +/- 1.08 3.548% * 8.7997% (0.19 0.02 0.02) = 1.612% HB2 SER 45 - HN THR 2 31.69 +/- 1.48 0.251% * 10.7004% (0.23 0.02 0.02) = 0.139% HB THR 106 - HN THR 2 38.53 +/- 8.33 0.542% * 4.3990% (0.09 0.02 0.02) = 0.123% Distance limit 4.99 A violated in 20 structures by 6.61 A, eliminated. Peak unassigned. Peak 985 (1.12, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.611, support = 3.0, residual support = 20.1: QG2 THR 2 - HN THR 2 3.75 +/- 0.04 99.887% * 96.3305% (0.61 3.00 20.10) = 99.999% kept HB3 LEU 68 - HN THR 2 13.24 +/- 1.41 0.081% * 0.6088% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN THR 2 16.50 +/- 0.50 0.014% * 0.6309% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 2 18.51 +/- 0.47 0.007% * 0.2886% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 2 22.64 +/- 0.68 0.002% * 0.6088% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 2 22.29 +/- 0.28 0.002% * 0.5622% (0.54 0.02 0.02) = 0.000% QG2 THR 14 - HN THR 2 23.46 +/- 0.46 0.002% * 0.6379% (0.61 0.02 0.02) = 0.000% QG2 THR 11 - HN THR 2 21.65 +/- 0.51 0.003% * 0.2195% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 2 22.73 +/- 1.68 0.002% * 0.1127% (0.11 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.10, 8.11, 116.10 ppm): 1 diagonal assignment: HN THR 2 - HN THR 2 (0.60) kept Peak 987 (4.21, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.546, support = 2.56, residual support = 20.1: O HB THR 2 - HN THR 2 2.49 +/- 0.13 71.610% * 53.7878% (0.61 2.33 20.10) = 76.361% kept O HA THR 2 - HN THR 2 2.93 +/- 0.00 27.293% * 43.6764% (0.35 3.31 20.10) = 23.632% kept HA GLU- 3 - HN THR 2 5.07 +/- 0.31 1.096% * 0.3018% (0.40 0.02 21.70) = 0.007% HA1 GLY 76 - HN THR 2 16.52 +/- 0.56 0.001% * 0.2455% (0.32 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 2 30.32 +/- 3.94 0.000% * 0.4624% (0.61 0.02 0.02) = 0.000% HA ALA 116 - HN THR 2 55.80 +/-17.43 0.000% * 0.3565% (0.47 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 2 33.33 +/- 1.75 0.000% * 0.4624% (0.61 0.02 0.02) = 0.000% HA GLU- 101 - HN THR 2 31.80 +/- 4.83 0.000% * 0.1591% (0.21 0.02 0.02) = 0.000% HB THR 85 - HN THR 2 34.05 +/- 1.47 0.000% * 0.4184% (0.55 0.02 0.02) = 0.000% HA THR 85 - HN THR 2 35.66 +/- 1.39 0.000% * 0.1297% (0.17 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.05, 8.11, 116.10 ppm): 12 chemical-shift based assignments, quality = 0.285, support = 0.0171, residual support = 0.0171: HB2 LEU 31 - HN THR 2 18.46 +/- 1.34 26.846% * 8.7580% (0.32 0.02 0.02) = 29.093% kept QB MET 18 - HN THR 2 19.78 +/- 0.34 17.712% * 8.7580% (0.32 0.02 0.02) = 19.195% kept HB ILE 79 - HN THR 2 19.10 +/- 0.64 21.349% * 6.2475% (0.23 0.02 0.02) = 16.504% kept QG MET 96 - HN THR 2 25.06 +/- 2.77 5.126% * 12.7215% (0.47 0.02 0.02) = 8.070% kept HB VAL 38 - HN THR 2 23.29 +/- 0.79 6.489% * 8.7580% (0.32 0.02 0.02) = 7.032% kept HG3 GLN 49 - HN THR 2 26.63 +/- 0.76 2.906% * 15.3664% (0.57 0.02 0.02) = 5.526% kept QB LYS+ 99 - HN THR 2 26.99 +/- 4.36 4.802% * 6.2475% (0.23 0.02 0.02) = 3.712% HB VAL 97 - HN THR 2 28.42 +/- 3.44 2.532% * 11.4344% (0.42 0.02 0.02) = 3.582% HB2 GLN 56 - HN THR 2 28.00 +/- 1.06 2.186% * 9.4243% (0.35 0.02 0.02) = 2.549% HB VAL 114 - HN THR 2 50.96 +/-15.58 2.718% * 7.4630% (0.27 0.02 0.02) = 2.510% HB VAL 43 - HN THR 2 24.74 +/- 1.75 4.637% * 2.5684% (0.09 0.02 0.02) = 1.474% HG3 GLU- 60 - HN THR 2 26.98 +/- 1.39 2.697% * 2.2528% (0.08 0.02 0.02) = 0.752% Distance limit 5.50 A violated in 20 structures by 9.81 A, eliminated. Peak unassigned. Peak 989 (-1.12, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (8.34, 8.11, 116.10 ppm): 11 chemical-shift based assignments, quality = 0.591, support = 3.58, residual support = 21.7: T HN GLU- 3 - HN THR 2 4.36 +/- 0.01 99.963% * 96.1239% (0.59 3.58 21.70) = 100.000% kept HN LEU 28 - HN THR 2 18.74 +/- 1.63 0.022% * 0.2497% (0.27 0.02 0.02) = 0.000% T HN ASP- 105 - HN THR 2 36.17 +/- 7.24 0.003% * 0.4996% (0.55 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 2 25.97 +/- 0.61 0.002% * 0.3379% (0.37 0.02 0.02) = 0.000% HN THR 11 - HN THR 2 26.76 +/- 0.50 0.002% * 0.3379% (0.37 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 2 31.98 +/- 4.13 0.001% * 0.5521% (0.61 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 2 46.67 +/-13.43 0.001% * 0.5521% (0.61 0.02 0.02) = 0.000% HN VAL 39 - HN THR 2 26.01 +/- 0.89 0.002% * 0.2091% (0.23 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 2 30.92 +/- 0.94 0.001% * 0.5521% (0.61 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 2 34.43 +/- 6.48 0.003% * 0.0860% (0.09 0.02 0.02) = 0.000% HN ASN 88 - HN THR 2 35.43 +/- 1.15 0.000% * 0.4996% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (4.40, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.403, support = 0.0169, residual support = 0.0169: HA ASP- 70 - HN THR 2 17.06 +/- 1.20 53.769% * 12.9269% (0.49 0.02 0.02) = 58.401% kept HA ASP- 30 - HN THR 2 19.23 +/- 1.56 26.683% * 11.7228% (0.44 0.02 0.02) = 26.282% kept HA1 GLY 59 - HN THR 2 27.41 +/- 1.00 3.153% * 15.2713% (0.58 0.02 0.02) = 4.046% HA GLN 56 - HN THR 2 28.45 +/- 0.55 2.574% * 15.5798% (0.59 0.02 0.02) = 3.369% HA LYS+ 58 - HN THR 2 25.59 +/- 0.81 4.772% * 4.9827% (0.19 0.02 0.02) = 1.998% HB THR 42 - HN THR 2 30.19 +/- 1.48 1.768% * 11.0893% (0.42 0.02 0.02) = 1.647% HA SER 103 - HN THR 2 33.62 +/- 6.03 2.593% * 6.6369% (0.25 0.02 0.02) = 1.446% HA SER 113 - HN THR 2 48.73 +/-14.27 1.551% * 8.4936% (0.32 0.02 0.02) = 1.107% HA TYR 107 - HN THR 2 39.68 +/- 9.19 2.057% * 6.0589% (0.23 0.02 0.02) = 1.047% HA ARG+ 110 - HN THR 2 43.54 +/-11.51 1.082% * 7.2378% (0.27 0.02 0.02) = 0.658% Distance limit 5.50 A violated in 20 structures by 10.46 A, eliminated. Peak unassigned. Peak 992 (8.15, 8.16, 115.93 ppm): 1 diagonal assignment: HN SER 113 - HN SER 113 (0.82) kept Peak 993 (4.78, 8.16, 115.93 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 113 51.19 +/-10.28 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 4.53 A violated in 20 structures by 46.66 A, eliminated. Peak unassigned. Peak 994 (3.81, 8.16, 115.93 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 1.6, residual support = 6.61: O QB SER 113 - HN SER 113 2.63 +/- 0.48 99.992% * 96.3596% (0.57 1.60 6.61) = 100.000% kept HA2 GLY 108 - HN SER 113 14.14 +/- 0.56 0.007% * 0.9792% (0.47 0.02 0.02) = 0.000% QB SER 103 - HN SER 113 25.70 +/- 1.67 0.000% * 0.3260% (0.16 0.02 0.02) = 0.000% HA LEU 31 - HN SER 113 43.44 +/- 9.88 0.000% * 1.7607% (0.84 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 113 46.23 +/- 7.56 0.000% * 0.5745% (0.27 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 995 (4.62, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.34, residual support = 4.23: O HA ASP- 112 - HN SER 113 3.10 +/- 0.42 99.972% * 79.3361% (0.14 1.34 4.23) = 99.998% kept HA TRP 117 - HN SER 113 14.88 +/- 1.88 0.027% * 6.8989% (0.80 0.02 0.02) = 0.002% HA ASP- 105 - HN SER 113 22.37 +/- 1.76 0.001% * 1.1869% (0.14 0.02 0.02) = 0.000% HA THR 42 - HN SER 113 40.98 +/- 8.68 0.000% * 7.2768% (0.84 0.02 0.02) = 0.000% HA ASP- 15 - HN SER 113 50.41 +/-15.22 0.000% * 3.1625% (0.36 0.02 0.02) = 0.000% HA PRO 17 - HN SER 113 48.87 +/-14.44 0.000% * 2.1388% (0.25 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.66, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 1.95, residual support = 4.23: QB ASP- 112 - HN SER 113 3.53 +/- 0.61 99.995% * 97.5768% (0.87 1.95 4.23) = 100.000% kept QB ASP- 105 - HN SER 113 20.35 +/- 1.49 0.004% * 0.8859% (0.77 0.02 0.02) = 0.000% QB MET 102 - HN SER 113 28.87 +/- 1.79 0.001% * 0.2274% (0.20 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 113 51.76 +/-13.27 0.000% * 0.8531% (0.74 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 113 45.22 +/- 8.21 0.000% * 0.2547% (0.22 0.02 0.02) = 0.000% HB3 ASP- 70 - HN SER 113 51.22 +/- 9.50 0.000% * 0.2021% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 997 (4.39, 8.16, 115.93 ppm): 9 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: HA ARG+ 110 - HN SER 113 8.22 +/- 0.21 99.920% * 17.1634% (0.84 0.02 0.02) = 99.952% kept HA ASP- 30 - HN SER 113 41.66 +/- 8.11 0.022% * 17.9834% (0.88 0.02 0.02) = 0.023% HA VAL 4 - HN SER 113 47.07 +/-12.43 0.024% * 8.8316% (0.43 0.02 0.02) = 0.012% HA ASP- 70 - HN SER 113 52.86 +/-10.22 0.004% * 17.5102% (0.86 0.02 0.02) = 0.004% HB THR 42 - HN SER 113 41.75 +/- 7.79 0.014% * 3.5907% (0.18 0.02 0.02) = 0.003% HA LYS+ 58 - HN SER 113 56.75 +/-10.87 0.002% * 15.1551% (0.74 0.02 0.02) = 0.002% HB2 SER 67 - HN SER 113 48.13 +/-10.09 0.009% * 2.7995% (0.14 0.02 0.02) = 0.001% HA1 GLY 59 - HN SER 113 55.38 +/- 9.90 0.002% * 8.1345% (0.40 0.02 0.02) = 0.001% HA GLN 56 - HN SER 113 58.90 +/-12.25 0.002% * 8.8316% (0.43 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 998 (7.78, 7.78, 115.55 ppm): 1 diagonal assignment: HN SER 45 - HN SER 45 (0.86) kept Peak 999 (3.88, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 6.04, residual support = 56.8: O HB3 SER 45 - HN SER 45 3.66 +/- 0.13 96.043% * 97.9182% (0.89 6.04 56.81) = 99.991% kept HB THR 41 - HN SER 45 7.03 +/- 0.23 1.960% * 0.2005% (0.55 0.02 7.08) = 0.004% HA LYS+ 33 - HN SER 45 7.48 +/- 0.46 1.464% * 0.2527% (0.70 0.02 0.02) = 0.004% QB SER 95 - HN SER 45 9.99 +/- 0.84 0.275% * 0.2005% (0.55 0.02 0.02) = 0.001% HA VAL 39 - HN SER 45 10.78 +/- 0.21 0.150% * 0.2271% (0.63 0.02 0.02) = 0.000% HA VAL 38 - HN SER 45 12.85 +/- 0.19 0.052% * 0.2271% (0.63 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 45 13.25 +/- 0.53 0.046% * 0.0579% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HN SER 45 17.80 +/- 0.47 0.008% * 0.3241% (0.89 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 45 20.35 +/- 0.53 0.003% * 0.3052% (0.84 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 45 32.55 +/- 6.64 0.001% * 0.2868% (0.79 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.697, support = 5.43, residual support = 56.8: O HA SER 45 - HN SER 45 2.91 +/- 0.01 99.111% * 97.0555% (0.70 5.43 56.81) = 99.997% kept HA THR 41 - HN SER 45 6.94 +/- 0.20 0.545% * 0.4679% (0.91 0.02 7.08) = 0.003% HA ASP- 93 - HN SER 45 9.15 +/- 0.90 0.126% * 0.2838% (0.55 0.02 0.02) = 0.000% HA PHE 91 - HN SER 45 11.07 +/- 0.89 0.038% * 0.3398% (0.66 0.02 0.02) = 0.000% HB THR 11 - HN SER 45 11.67 +/- 0.22 0.024% * 0.3576% (0.70 0.02 0.02) = 0.000% HA TYR 100 - HN SER 45 14.74 +/- 4.22 0.055% * 0.1444% (0.28 0.02 0.02) = 0.000% HA MET 96 - HN SER 45 12.15 +/- 1.76 0.031% * 0.2278% (0.44 0.02 0.02) = 0.000% HA ASP- 90 - HN SER 45 10.51 +/- 1.50 0.063% * 0.0820% (0.16 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 45 18.89 +/- 0.28 0.001% * 0.3747% (0.73 0.02 0.02) = 0.000% HA PRO 23 - HN SER 45 21.45 +/- 0.45 0.001% * 0.4587% (0.89 0.02 0.02) = 0.000% HA THR 14 - HN SER 45 18.01 +/- 0.25 0.002% * 0.1444% (0.28 0.02 0.02) = 0.000% HB THR 10 - HN SER 45 16.57 +/- 0.25 0.003% * 0.0633% (0.12 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1001 (7.24, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 9.37, residual support = 69.7: HN MET 46 - HN SER 45 2.68 +/- 0.24 99.991% * 99.9011% (0.88 9.37 69.65) = 100.000% kept HN ASP- 63 - HN SER 45 13.02 +/- 0.45 0.008% * 0.0437% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HN SER 45 18.66 +/- 0.28 0.001% * 0.0551% (0.23 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1002 (4.09, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 5.43, residual support = 56.8: O HB2 SER 45 - HN SER 45 2.79 +/- 0.36 99.972% * 98.2814% (0.59 5.43 56.81) = 100.000% kept HA LYS+ 34 - HN SER 45 11.41 +/- 0.34 0.027% * 0.0758% (0.12 0.02 0.02) = 0.000% HA1 GLY 25 - HN SER 45 20.75 +/- 0.49 0.001% * 0.5168% (0.84 0.02 0.02) = 0.000% HA THR 106 - HN SER 45 27.09 +/- 6.94 0.001% * 0.4676% (0.76 0.02 0.02) = 0.000% HB THR 106 - HN SER 45 27.74 +/- 6.89 0.000% * 0.1909% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 45 63.78 +/-10.88 0.000% * 0.4676% (0.76 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1003 (0.98, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.805, support = 6.18, residual support = 11.7: QG2 THR 41 - HN SER 45 4.00 +/- 0.23 44.982% * 39.3664% (0.86 5.54 7.08) = 51.674% kept QG2 VAL 43 - HN SER 45 4.34 +/- 0.22 27.359% * 50.5157% (0.84 7.28 16.54) = 40.331% kept QG1 VAL 43 - HN SER 45 4.45 +/- 0.46 27.561% * 9.9403% (0.25 4.76 16.54) = 7.995% kept QG2 THR 10 - HN SER 45 13.78 +/- 0.38 0.026% * 0.1478% (0.90 0.02 0.02) = 0.000% QG1 VAL 38 - HN SER 45 11.61 +/- 0.20 0.073% * 0.0297% (0.18 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 7.34, residual support = 16.5: HA VAL 43 - HN SER 45 3.69 +/- 0.26 99.991% * 99.8198% (0.52 7.34 16.54) = 100.000% kept HA2 GLY 59 - HN SER 45 17.62 +/- 0.42 0.009% * 0.1802% (0.34 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.03, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 9.73, residual support = 47.0: T HN ASP- 44 - HN SER 45 2.60 +/- 0.12 99.982% * 99.6809% (0.84 9.73 47.02) = 100.000% kept HN LYS+ 92 - HN SER 45 11.16 +/- 0.84 0.018% * 0.1346% (0.55 0.02 0.02) = 0.000% HN ALA 24 - HN SER 45 22.30 +/- 0.45 0.000% * 0.0494% (0.20 0.02 0.02) = 0.000% HN LYS+ 109 - HN SER 45 33.29 +/- 6.87 0.000% * 0.0912% (0.37 0.02 0.02) = 0.000% HN VAL 114 - HN SER 45 46.95 +/- 8.22 0.000% * 0.0439% (0.18 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.20, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.445, support = 3.64, residual support = 11.0: QG2 THR 42 - HN SER 45 4.39 +/- 0.18 73.922% * 69.2355% (0.48 3.64 8.35) = 87.668% kept QG2 THR 85 - HN SER 45 5.35 +/- 0.35 24.464% * 29.3927% (0.20 3.65 29.53) = 12.317% kept HG13 ILE 48 - HN SER 45 8.58 +/- 0.59 1.535% * 0.5255% (0.66 0.02 0.02) = 0.014% QG2 THR 10 - HN SER 45 13.78 +/- 0.38 0.079% * 0.4941% (0.62 0.02 0.02) = 0.001% QG LYS+ 118 - HN SER 45 53.50 +/- 8.06 0.000% * 0.3522% (0.44 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1007 (2.58, 7.78, 115.55 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 5.85, residual support = 47.0: HB3 ASP- 44 - HN SER 45 3.54 +/- 0.29 97.681% * 96.3791% (0.28 5.85 47.02) = 99.984% kept HB3 ASP- 93 - HN SER 45 7.70 +/- 1.37 2.288% * 0.6478% (0.55 0.02 0.02) = 0.016% QG MET 18 - HN SER 45 16.54 +/- 0.25 0.010% * 1.0657% (0.91 0.02 0.02) = 0.000% HB3 HIS 80 - HN SER 45 15.37 +/- 0.31 0.016% * 0.5619% (0.48 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 45 20.35 +/- 0.38 0.003% * 0.8163% (0.70 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 45 25.23 +/- 0.47 0.001% * 0.3643% (0.31 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 45 23.89 +/- 0.30 0.001% * 0.1648% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1008 (2.01, 7.78, 115.55 ppm): 15 chemical-shift based assignments, quality = 0.909, support = 5.05, residual support = 69.6: HG3 MET 46 - HN SER 45 5.01 +/- 0.28 91.702% * 96.7994% (0.91 5.05 69.65) = 99.979% kept QB LYS+ 99 - HN SER 45 11.99 +/- 3.74 3.068% * 0.2637% (0.63 0.02 0.02) = 0.009% HG3 GLU- 60 - HN SER 45 11.55 +/- 0.36 0.659% * 0.3705% (0.88 0.02 0.02) = 0.003% HB VAL 97 - HN SER 45 11.84 +/- 2.62 1.639% * 0.1441% (0.34 0.02 0.02) = 0.003% QG MET 96 - HN SER 45 11.61 +/- 2.12 1.632% * 0.1185% (0.28 0.02 0.02) = 0.002% QG MET 102 - HN SER 45 17.12 +/- 5.11 0.470% * 0.3075% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN SER 45 13.22 +/- 0.32 0.280% * 0.3764% (0.89 0.02 0.02) = 0.001% HB ILE 9 - HN SER 45 15.92 +/- 0.27 0.094% * 0.3443% (0.82 0.02 0.02) = 0.000% HB ILE 79 - HN SER 45 15.29 +/- 0.30 0.120% * 0.2637% (0.63 0.02 0.02) = 0.000% QB MET 18 - HN SER 45 15.50 +/- 0.22 0.109% * 0.2020% (0.48 0.02 0.02) = 0.000% HB3 MET 26 - HN SER 45 16.83 +/- 0.56 0.069% * 0.2020% (0.48 0.02 0.02) = 0.000% HG3 GLN 49 - HN SER 45 14.99 +/- 0.71 0.136% * 0.0672% (0.16 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 45 22.33 +/- 0.25 0.012% * 0.2484% (0.59 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 45 23.40 +/- 0.40 0.009% * 0.0592% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HN SER 45 47.59 +/- 7.90 0.000% * 0.2329% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 5.84, residual support = 69.7: HA MET 46 - HN SER 45 4.52 +/- 0.14 99.803% * 99.7994% (0.70 5.84 69.65) = 100.000% kept HA THR 11 - HN SER 45 12.81 +/- 0.28 0.197% * 0.2006% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1010 (8.90, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 5.86, residual support = 16.5: HN VAL 43 - HN SER 45 3.81 +/- 0.16 99.995% * 99.8703% (0.82 5.86 16.54) = 100.000% kept HN LEU 7 - HN SER 45 19.83 +/- 0.29 0.005% * 0.1297% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.40, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.697, support = 4.01, residual support = 8.35: HB THR 42 - HN SER 45 2.86 +/- 0.27 99.948% * 96.5244% (0.70 4.01 8.35) = 100.000% kept HA ASP- 30 - HN SER 45 10.82 +/- 0.54 0.041% * 0.4080% (0.59 0.02 0.02) = 0.000% HA SER 103 - HN SER 45 19.29 +/- 5.68 0.007% * 0.3070% (0.44 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 45 18.00 +/- 0.36 0.002% * 0.6182% (0.89 0.02 0.02) = 0.000% HA ASP- 70 - HN SER 45 22.72 +/- 0.50 0.000% * 0.4580% (0.66 0.02 0.02) = 0.000% HA GLN 56 - HN SER 45 24.37 +/- 0.57 0.000% * 0.6251% (0.90 0.02 0.02) = 0.000% HA LYS+ 58 - HN SER 45 21.13 +/- 0.30 0.001% * 0.1573% (0.23 0.02 0.02) = 0.000% HA TYR 107 - HN SER 45 29.98 +/- 7.02 0.000% * 0.2828% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HN SER 45 36.84 +/- 7.17 0.000% * 0.2367% (0.34 0.02 0.02) = 0.000% HA SER 113 - HN SER 45 44.90 +/- 8.03 0.000% * 0.3825% (0.55 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1012 (4.78, 7.78, 115.55 ppm): 1 chemical-shift based assignment, quality = 0.281, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 45 13.96 +/- 0.28 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.46 A, eliminated. Peak unassigned. Peak 1013 (4.77, 8.23, 115.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1014 (4.36, 8.23, 115.00 ppm): 10 chemical-shift based assignments, quality = 0.365, support = 1.0, residual support = 1.0: O HA ARG+ 110 - HN THR 111 2.41 +/- 0.12 100.000% * 82.1128% (0.36 1.00 1.00) = 100.000% kept HA VAL 4 - HN THR 111 43.59 +/-11.00 0.000% * 3.5825% (0.80 0.02 0.02) = 0.000% HB2 SER 67 - HN THR 111 44.25 +/- 8.87 0.000% * 3.8551% (0.86 0.02 0.02) = 0.000% HA ASP- 30 - HN THR 111 37.17 +/- 7.27 0.000% * 0.7905% (0.18 0.02 0.02) = 0.000% HA ALA 65 - HN THR 111 41.91 +/- 6.37 0.000% * 3.0528% (0.68 0.02 0.02) = 0.000% HA ASN 29 - HN THR 111 39.32 +/- 6.49 0.000% * 1.4992% (0.33 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 111 44.15 +/- 7.56 0.000% * 1.2329% (0.27 0.02 0.02) = 0.000% HA LYS+ 69 - HN THR 111 47.96 +/- 9.61 0.000% * 0.9961% (0.22 0.02 0.02) = 0.000% HA LYS+ 58 - HN THR 111 53.05 +/- 9.36 0.000% * 2.2616% (0.50 0.02 0.02) = 0.000% HA ASP- 70 - HN THR 111 49.09 +/- 8.81 0.000% * 0.6164% (0.14 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1015 (8.23, 8.23, 115.00 ppm): 1 diagonal assignment: HN THR 111 - HN THR 111 (0.89) kept Peak 1016 (1.57, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.175, support = 4.62, residual support = 60.2: QD LYS+ 66 - HN SER 67 3.97 +/- 0.07 86.961% * 16.1372% (0.09 5.05 73.52) = 71.067% kept QD LYS+ 69 - HN SER 67 6.12 +/- 0.62 8.285% * 55.7586% (0.43 3.52 27.60) = 23.395% kept HB3 LYS+ 69 - HN SER 67 6.68 +/- 0.38 4.152% * 26.3186% (0.19 3.84 27.60) = 5.534% kept HG LEU 61 - HN SER 67 9.96 +/- 0.97 0.416% * 0.1016% (0.14 0.02 0.02) = 0.002% QD LYS+ 58 - HN SER 67 13.52 +/- 1.57 0.071% * 0.2791% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN SER 67 14.29 +/- 0.77 0.041% * 0.3372% (0.46 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN SER 67 14.44 +/- 0.29 0.038% * 0.1856% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN SER 67 18.33 +/- 0.72 0.009% * 0.2652% (0.36 0.02 0.02) = 0.000% HB3 GLN 49 - HN SER 67 17.22 +/- 0.26 0.013% * 0.0723% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN SER 67 18.37 +/- 0.77 0.009% * 0.1016% (0.14 0.02 0.02) = 0.000% HB2 LEU 57 - HN SER 67 20.72 +/- 0.31 0.004% * 0.2068% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - HN SER 67 49.78 +/-10.03 0.000% * 0.2363% (0.32 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1017 (1.78, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.5, support = 6.12, residual support = 73.5: HB3 LYS+ 66 - HN SER 67 2.35 +/- 0.31 95.149% * 98.8465% (0.50 6.12 73.52) = 99.995% kept QD1 LEU 71 - HN SER 67 3.95 +/- 0.12 4.809% * 0.0900% (0.14 0.02 22.86) = 0.005% QB GLU- 3 - HN SER 67 9.89 +/- 0.17 0.024% * 0.2808% (0.43 0.02 0.02) = 0.000% HB2 LEU 61 - HN SER 67 10.33 +/- 0.34 0.017% * 0.3062% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN SER 67 18.53 +/- 0.39 0.001% * 0.3237% (0.50 0.02 0.02) = 0.000% QB ARG+ 78 - HN SER 67 16.91 +/- 0.16 0.001% * 0.0721% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HN SER 67 36.72 +/- 5.89 0.000% * 0.0807% (0.13 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.63, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 2.84, residual support = 41.8: HB3 ASP- 70 - HN SER 67 2.78 +/- 0.09 99.917% * 97.4995% (0.50 2.84 41.78) = 100.000% kept QB ASN 29 - HN SER 67 9.59 +/- 0.37 0.061% * 0.1923% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 67 14.21 +/- 0.55 0.006% * 0.6917% (0.50 0.02 0.02) = 0.000% QE LYS+ 99 - HN SER 67 18.66 +/- 4.33 0.014% * 0.1725% (0.13 0.02 0.02) = 0.000% QB MET 102 - HN SER 67 23.15 +/- 3.63 0.001% * 0.6901% (0.50 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 67 17.53 +/- 0.23 0.002% * 0.1540% (0.11 0.02 0.02) = 0.000% QB ASP- 105 - HN SER 67 28.70 +/- 3.94 0.000% * 0.3639% (0.26 0.02 0.02) = 0.000% QB ASP- 112 - HN SER 67 43.51 +/- 8.52 0.000% * 0.2359% (0.17 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.88, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.474, support = 6.21, residual support = 48.6: O HB3 SER 67 - HN SER 67 3.08 +/- 0.19 95.670% * 97.8595% (0.47 6.21 48.59) = 99.986% kept HA LEU 68 - HN SER 67 5.33 +/- 0.07 3.746% * 0.3301% (0.50 0.02 37.94) = 0.013% QB SER 95 - HN SER 67 9.13 +/- 0.18 0.150% * 0.2155% (0.32 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 67 7.65 +/- 0.29 0.427% * 0.0514% (0.08 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 67 16.46 +/- 0.22 0.004% * 0.2419% (0.36 0.02 0.02) = 0.000% HB3 SER 45 - HN SER 67 22.12 +/- 0.49 0.001% * 0.3301% (0.50 0.02 0.02) = 0.000% HA VAL 39 - HN SER 67 23.65 +/- 0.24 0.000% * 0.2419% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN SER 67 23.26 +/- 0.23 0.001% * 0.2155% (0.32 0.02 0.02) = 0.000% HB THR 41 - HN SER 67 23.99 +/- 0.46 0.000% * 0.2155% (0.32 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 67 40.11 +/- 5.70 0.000% * 0.2987% (0.45 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1020 (4.34, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.469, support = 5.88, residual support = 70.5: O HA LYS+ 66 - HN SER 67 2.88 +/- 0.07 78.507% * 65.2600% (0.50 5.90 73.52) = 88.034% kept O HB2 SER 67 - HN SER 67 3.61 +/- 0.15 20.616% * 33.7721% (0.26 5.75 48.59) = 11.963% kept HA LYS+ 69 - HN SER 67 6.94 +/- 0.05 0.402% * 0.2155% (0.48 0.02 27.60) = 0.001% HA ALA 65 - HN SER 67 6.92 +/- 0.04 0.411% * 0.1788% (0.40 0.02 0.02) = 0.001% HA ASN 29 - HN SER 67 11.64 +/- 0.21 0.018% * 0.2233% (0.50 0.02 0.02) = 0.000% HA SER 95 - HN SER 67 11.21 +/- 0.30 0.023% * 0.0918% (0.21 0.02 0.02) = 0.000% HA ASP- 75 - HN SER 67 14.10 +/- 0.38 0.006% * 0.1355% (0.30 0.02 0.02) = 0.000% HA VAL 4 - HN SER 67 11.93 +/- 0.30 0.016% * 0.0391% (0.09 0.02 0.02) = 0.000% HA ASP- 55 - HN SER 67 22.54 +/- 0.16 0.000% * 0.0838% (0.19 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1021 (5.30, 8.69, 114.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1022 (8.26, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 9.0, residual support = 41.8: T HN ASP- 70 - HN SER 67 3.47 +/- 0.05 99.993% * 99.5128% (0.49 9.00 41.78) = 100.000% kept HN ASP- 52 - HN SER 67 18.76 +/- 0.19 0.004% * 0.1011% (0.22 0.02 0.02) = 0.000% HN ASP- 90 - HN SER 67 24.23 +/- 1.40 0.001% * 0.1884% (0.42 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 67 21.96 +/- 0.25 0.002% * 0.0847% (0.19 0.02 0.02) = 0.000% HN SER 103 - HN SER 67 27.15 +/- 3.21 0.001% * 0.0627% (0.14 0.02 0.02) = 0.000% HN THR 111 - HN SER 67 45.22 +/- 8.16 0.000% * 0.0502% (0.11 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1023 (8.68, 8.69, 114.78 ppm): 1 diagonal assignment: HN SER 67 - HN SER 67 (0.46) kept Peak 1024 (4.67, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 5.75, residual support = 48.6: O HA SER 67 - HN SER 67 2.91 +/- 0.01 97.442% * 98.3255% (0.30 5.75 48.59) = 99.990% kept HA SER 27 - HN SER 67 5.42 +/- 0.18 2.381% * 0.3874% (0.34 0.02 0.02) = 0.010% HA LEU 61 - HN SER 67 10.75 +/- 0.25 0.039% * 0.3421% (0.30 0.02 0.02) = 0.000% HA ASP- 63 - HN SER 67 8.73 +/- 0.26 0.136% * 0.0870% (0.08 0.02 0.02) = 0.000% HA ARG+ 47 - HN SER 67 16.95 +/- 0.52 0.003% * 0.2117% (0.19 0.02 0.02) = 0.000% HA MET 18 - HN SER 67 24.10 +/- 0.18 0.000% * 0.5207% (0.46 0.02 0.02) = 0.000% HA ASN 88 - HN SER 67 26.81 +/- 0.43 0.000% * 0.1256% (0.11 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1025 (7.38, 8.69, 114.78 ppm): 2 chemical-shift based assignments, quality = 0.5, support = 7.0, residual support = 73.5: HN LYS+ 66 - HN SER 67 4.27 +/- 0.07 99.997% * 99.9559% (0.50 7.00 73.52) = 100.000% kept QE PHE 16 - HN SER 67 24.89 +/- 0.28 0.003% * 0.0441% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.41, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.463, support = 6.61, residual support = 73.5: HG3 LYS+ 66 - HN SER 67 2.02 +/- 0.31 99.763% * 98.6205% (0.46 6.61 73.52) = 99.999% kept QB ALA 65 - HN SER 67 6.22 +/- 0.09 0.233% * 0.3119% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN SER 67 14.44 +/- 0.29 0.001% * 0.3064% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN SER 67 13.33 +/- 0.26 0.002% * 0.1701% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN SER 67 16.09 +/- 0.44 0.001% * 0.2588% (0.40 0.02 0.02) = 0.000% QB ALA 13 - HN SER 67 22.31 +/- 0.21 0.000% * 0.2220% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 18.41 +/- 0.34 0.000% * 0.0537% (0.08 0.02 0.02) = 0.000% QG LYS+ 119 - HN SER 67 58.60 +/-13.56 0.000% * 0.0566% (0.09 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1027 (2.92, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.45, support = 5.6, residual support = 41.8: HB2 ASP- 70 - HN SER 67 2.50 +/- 0.16 99.430% * 97.6605% (0.45 5.60 41.78) = 99.998% kept HB2 ASP- 63 - HN SER 67 6.19 +/- 0.15 0.475% * 0.3490% (0.45 0.02 0.02) = 0.002% HB2 ASP- 30 - HN SER 67 9.64 +/- 0.37 0.033% * 0.3490% (0.45 0.02 0.02) = 0.000% HG2 MET 26 - HN SER 67 9.08 +/- 0.51 0.049% * 0.0681% (0.09 0.02 7.33) = 0.000% HD3 ARG+ 74 - HN SER 67 12.62 +/- 1.39 0.009% * 0.2517% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 67 15.96 +/- 0.93 0.002% * 0.2203% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN SER 67 17.30 +/- 1.65 0.001% * 0.2203% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN SER 67 18.00 +/- 1.84 0.001% * 0.1201% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 67 18.37 +/- 0.17 0.001% * 0.1327% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HN SER 67 24.36 +/- 0.22 0.000% * 0.1327% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 67 29.95 +/- 0.28 0.000% * 0.3755% (0.48 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 67 38.30 +/- 5.40 0.000% * 0.1201% (0.15 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1028 (8.53, 8.69, 114.78 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 0.02, residual support = 0.02: HN TYR 22 - HN SER 67 13.57 +/- 0.12 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.07 A, eliminated. Peak unassigned. Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.364, support = 6.47, residual support = 73.5: HB2 LYS+ 66 - HN SER 67 3.55 +/- 0.32 94.058% * 98.4641% (0.36 6.47 73.52) = 99.986% kept HB2 LEU 71 - HN SER 67 5.74 +/- 0.23 5.865% * 0.2206% (0.26 0.02 22.86) = 0.014% QB GLU- 94 - HN SER 67 12.97 +/- 1.07 0.049% * 0.3502% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN SER 67 14.30 +/- 0.54 0.024% * 0.2041% (0.24 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 67 20.51 +/- 0.63 0.003% * 0.4109% (0.49 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 67 22.95 +/- 0.21 0.001% * 0.3502% (0.42 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 8.35, residual support = 27.6: T HN LYS+ 69 - HN SER 67 5.15 +/- 0.06 99.651% * 99.4757% (0.43 8.35 27.60) = 100.000% kept HN SER 95 - HN SER 67 13.42 +/- 0.52 0.334% * 0.0764% (0.14 0.02 0.02) = 0.000% HN ASP- 15 - HN SER 67 29.48 +/- 0.33 0.003% * 0.2600% (0.47 0.02 0.02) = 0.000% HN GLU- 89 - HN SER 67 26.03 +/- 0.38 0.006% * 0.1031% (0.19 0.02 0.02) = 0.000% HN ALA 13 - HN SER 67 25.53 +/- 0.28 0.007% * 0.0848% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.5, support = 4.86, residual support = 158.9: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.838% * 98.6930% (0.50 4.86 158.90) = 100.000% kept HN THR 14 - HD21 ASN 12 5.27 +/- 0.48 0.151% * 0.0962% (0.12 0.02 6.93) = 0.000% HN THR 41 - HD21 ASN 12 8.60 +/- 0.57 0.007% * 0.3528% (0.43 0.02 0.02) = 0.000% QE PHE 16 - HD21 ASN 12 10.40 +/- 0.47 0.002% * 0.3891% (0.48 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 11.02 +/- 0.46 0.002% * 0.4689% (0.58 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1032 (7.98, 7.96, 114.55 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.54) kept Peak 1033 (3.09, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 5.08, residual support = 158.9: O HB2 ASN 12 - HD21 ASN 12 3.55 +/- 0.02 98.082% * 99.2646% (0.31 5.08 158.90) = 99.995% kept HD2 ARG+ 47 - HD21 ASN 12 7.57 +/- 1.15 1.805% * 0.2291% (0.18 0.02 0.02) = 0.004% HB2 PHE 91 - HD21 ASN 12 11.54 +/- 1.11 0.107% * 0.2532% (0.20 0.02 0.02) = 0.000% HA VAL 73 - HD21 ASN 12 18.06 +/- 0.38 0.006% * 0.2532% (0.20 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.82, 7.96, 114.55 ppm): 1 chemical-shift based assignment, quality = 0.537, support = 5.08, residual support = 158.9: O HB3 ASN 12 - HD21 ASN 12 2.45 +/- 0.12 100.000% *100.0000% (0.54 5.08 158.90) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1037 (0.66, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.135, support = 3.37, residual support = 12.1: QG2 THR 10 - HD21 ASN 12 5.55 +/- 0.22 85.108% * 94.3636% (0.14 3.39 12.19) = 99.551% kept QD1 ILE 48 - HD21 ASN 12 7.64 +/- 0.33 12.979% * 2.4385% (0.59 0.02 0.02) = 0.392% QD1 LEU 31 - HD21 ASN 12 10.58 +/- 0.54 1.854% * 2.4385% (0.59 0.02 0.02) = 0.056% QG1 VAL 4 - HD21 ASN 12 18.74 +/- 0.31 0.058% * 0.7594% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 15 structures by 0.12 A, kept and volume modified. Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 4.86, residual support = 158.9: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.1913% (0.25 4.86 158.90) = 100.000% kept HN TRP 117 - HD22 ASN 12 59.00 +/-13.50 0.000% * 0.8087% (0.50 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1039 (3.08, 7.34, 114.66 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 4.07, residual support = 158.9: O HB2 ASN 12 - HD22 ASN 12 4.15 +/- 0.01 92.937% * 98.9467% (0.46 4.07 158.90) = 99.971% kept HD2 ARG+ 47 - HD22 ASN 12 7.49 +/- 1.47 6.738% * 0.3724% (0.36 0.02 0.02) = 0.027% HB2 PHE 91 - HD22 ASN 12 11.33 +/- 1.33 0.313% * 0.3937% (0.38 0.02 0.02) = 0.001% HE2 LYS+ 34 - HD22 ASN 12 18.70 +/- 0.64 0.011% * 0.2035% (0.19 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 37.04 +/- 9.46 0.001% * 0.0837% (0.08 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1040 (0.68, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.312, support = 5.58, residual support = 52.7: QG1 VAL 82 - HD22 ASN 12 3.64 +/- 1.00 94.461% * 83.5352% (0.31 5.62 53.05) = 99.286% kept QG2 THR 10 - HD22 ASN 12 6.48 +/- 0.94 3.570% * 15.8429% (0.14 2.32 12.19) = 0.712% QD1 ILE 48 - HD22 ASN 12 7.98 +/- 0.40 1.418% * 0.0858% (0.09 0.02 0.02) = 0.002% QD1 LEU 31 - HD22 ASN 12 11.06 +/- 0.83 0.189% * 0.1362% (0.14 0.02 0.02) = 0.000% QD1 ILE 79 - HD22 ASN 12 11.04 +/- 0.97 0.167% * 0.0969% (0.10 0.02 0.02) = 0.000% QD1 LEU 57 - HD22 ASN 12 11.10 +/- 1.55 0.160% * 0.0969% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HD22 ASN 12 14.77 +/- 0.96 0.031% * 0.1091% (0.12 0.02 0.02) = 0.000% QG2 VAL 4 - HD22 ASN 12 21.91 +/- 0.53 0.003% * 0.0969% (0.10 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.07, residual support = 158.9: O HB3 ASN 12 - HD22 ASN 12 3.59 +/- 0.05 100.000% *100.0000% (0.50 4.07 158.90) = 100.000% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1042 (7.34, 7.34, 114.66 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.29) kept Peak 1043 (2.44, 7.34, 114.66 ppm): 3 chemical-shift based assignments, quality = 0.465, support = 1.4, residual support = 20.7: HB3 ASP- 83 - HD22 ASN 12 4.93 +/- 1.41 97.227% * 98.7985% (0.46 1.40 20.73) = 99.992% kept HB3 ASP- 90 - HD22 ASN 12 10.96 +/- 0.79 2.708% * 0.2437% (0.08 0.02 0.02) = 0.007% HG3 MET 26 - HD22 ASN 12 19.95 +/- 0.56 0.065% * 0.9579% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.46 A, kept. Peak 1044 (4.80, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 12 11.55 +/- 1.53 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.05 A, eliminated. Peak unassigned. Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.502, support = 0.0194, residual support = 0.0194: HA LEU 35 - HD22 ASN 12 10.87 +/- 0.62 79.813% * 22.2553% (0.52 0.02 0.02) = 84.493% kept HB THR 62 - HD22 ASN 12 15.17 +/- 1.24 12.474% * 21.4779% (0.50 0.02 0.02) = 12.744% kept HA LEU 71 - HD22 ASN 12 21.12 +/- 1.15 1.687% * 13.4985% (0.31 0.02 0.02) = 1.083% HA GLU- 94 - HD22 ASN 12 19.09 +/- 0.96 2.808% * 5.5494% (0.13 0.02 0.02) = 0.741% HB2 SER 27 - HD22 ASN 12 20.49 +/- 0.57 1.816% * 5.5494% (0.13 0.02 0.02) = 0.479% HA MET 26 - HD22 ASN 12 22.21 +/- 0.49 1.124% * 5.5494% (0.13 0.02 0.02) = 0.297% HA LYS+ 109 - HD22 ASN 12 41.01 +/-10.78 0.189% * 10.8328% (0.25 0.02 0.02) = 0.098% HA THR 111 - HD22 ASN 12 45.36 +/-11.52 0.088% * 15.2873% (0.36 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 1047 (0.85, 7.34, 114.66 ppm): 13 chemical-shift based assignments, quality = 0.392, support = 1.46, residual support = 5.34: QG2 VAL 39 - HD22 ASN 12 4.21 +/- 1.20 72.208% * 27.4821% (0.40 0.93 1.16) = 61.938% kept QG2 THR 10 - HD22 ASN 12 6.48 +/- 0.94 18.189% * 66.7852% (0.39 2.32 12.19) = 37.916% kept QG2 VAL 84 - HD22 ASN 12 6.43 +/- 0.36 5.154% * 0.4065% (0.27 0.02 0.02) = 0.065% QG2 ILE 9 - HD22 ASN 12 7.95 +/- 0.22 1.653% * 0.6187% (0.42 0.02 0.02) = 0.032% QG1 VAL 84 - HD22 ASN 12 8.25 +/- 0.41 1.136% * 0.6453% (0.43 0.02 0.02) = 0.023% QG2 ILE 79 - HD22 ASN 12 9.26 +/- 0.61 0.939% * 0.3761% (0.25 0.02 0.02) = 0.011% QD1 ILE 9 - HD22 ASN 12 10.27 +/- 0.42 0.423% * 0.6929% (0.46 0.02 0.02) = 0.009% QD2 LEU 37 - HD22 ASN 12 11.52 +/- 0.80 0.132% * 0.7658% (0.51 0.02 0.02) = 0.003% QD1 LEU 50 - HD22 ASN 12 14.91 +/- 1.25 0.065% * 0.6187% (0.42 0.02 0.02) = 0.001% QD1 LEU 7 - HD22 ASN 12 14.51 +/- 0.97 0.065% * 0.4374% (0.29 0.02 0.02) = 0.001% QD1 LEU 68 - HD22 ASN 12 16.13 +/- 0.66 0.028% * 0.7726% (0.52 0.02 0.02) = 0.001% HG LEU 71 - HD22 ASN 12 21.08 +/- 0.96 0.006% * 0.2635% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HD22 ASN 12 44.21 +/-10.33 0.000% * 0.1353% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.298, support = 0.019, residual support = 0.019: QA GLY 86 - HD22 ASN 12 6.83 +/- 1.17 93.203% * 14.7050% (0.31 0.02 0.02) = 94.927% kept HA VAL 38 - HD22 ASN 12 11.32 +/- 1.07 4.924% * 9.9672% (0.21 0.02 0.02) = 3.399% HA LYS+ 33 - HD22 ASN 12 14.44 +/- 0.74 1.259% * 8.2700% (0.18 0.02 0.02) = 0.721% HB3 SER 27 - HD22 ASN 12 20.23 +/- 0.51 0.214% * 22.9343% (0.49 0.02 0.02) = 0.341% HA2 GLY 76 - HD22 ASN 12 21.30 +/- 1.22 0.218% * 22.3804% (0.48 0.02 0.02) = 0.338% HD3 PRO 23 - HD22 ASN 12 20.91 +/- 0.48 0.182% * 21.7431% (0.46 0.02 0.02) = 0.274% Distance limit 5.50 A violated in 18 structures by 1.34 A, eliminated. Peak unassigned. Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 11.8: O HA ASP- 105 - HN THR 106 2.38 +/- 0.15 100.000% * 99.1384% (0.74 2.89 11.84) = 100.000% kept HA ASP- 112 - HN THR 106 19.45 +/- 1.71 0.000% * 0.6868% (0.74 0.02 0.02) = 0.000% HA TRP 117 - HN THR 106 34.35 +/- 3.11 0.000% * 0.1747% (0.19 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1051 (8.10, 8.10, 114.21 ppm): 1 diagonal assignment: HN THR 106 - HN THR 106 (0.74) kept Peak 1052 (4.78, 8.10, 114.21 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 106 37.02 +/- 5.99 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 4.81 A violated in 20 structures by 32.21 A, eliminated. Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 3.14, residual support = 19.0: O HB THR 106 - HN THR 106 2.65 +/- 0.30 63.860% * 45.8721% (0.43 3.05 18.99) = 60.610% kept O HA THR 106 - HN THR 106 2.91 +/- 0.05 36.138% * 52.6821% (0.46 3.27 18.99) = 39.390% kept HA1 GLY 40 - HN THR 106 26.92 +/- 9.97 0.002% * 0.1324% (0.19 0.02 0.02) = 0.000% HB2 SER 45 - HN THR 106 27.27 +/- 7.54 0.000% * 0.4605% (0.66 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 106 33.34 +/- 5.78 0.000% * 0.5309% (0.76 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 106 42.80 +/- 4.80 0.000% * 0.3220% (0.46 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.01, 8.10, 114.21 ppm): 5 chemical-shift based assignments, quality = 0.73, support = 3.03, residual support = 19.0: QG2 THR 106 - HN THR 106 3.70 +/- 0.38 99.957% * 97.6353% (0.73 3.03 18.99) = 100.000% kept QG1 VAL 43 - HN THR 106 20.41 +/- 5.30 0.029% * 0.4848% (0.55 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 106 24.67 +/- 7.24 0.012% * 0.5577% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 106 31.85 +/- 6.81 0.001% * 0.6677% (0.76 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 106 29.18 +/- 3.92 0.001% * 0.6545% (0.74 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.65, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 11.8: QB ASP- 105 - HN THR 106 3.14 +/- 0.45 99.938% * 98.0827% (0.74 2.89 11.84) = 100.000% kept QB MET 102 - HN THR 106 11.61 +/- 0.50 0.057% * 0.2602% (0.28 0.02 0.02) = 0.000% QB ASP- 112 - HN THR 106 17.26 +/- 1.50 0.005% * 0.6871% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN THR 106 29.33 +/- 5.45 0.001% * 0.2850% (0.31 0.02 0.02) = 0.000% HB2 ASP- 75 - HN THR 106 40.90 +/- 7.13 0.000% * 0.4485% (0.49 0.02 0.02) = 0.000% HB3 ASP- 70 - HN THR 106 36.69 +/- 4.60 0.000% * 0.2365% (0.26 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.34, 8.10, 114.21 ppm): 11 chemical-shift based assignments, quality = 0.73, support = 3.04, residual support = 11.8: T HN ASP- 105 - HN THR 106 4.01 +/- 0.26 97.099% * 95.5362% (0.73 3.04 11.84) = 99.995% kept HN ASP- 104 - HN THR 106 7.26 +/- 0.30 2.854% * 0.1450% (0.17 0.02 0.02) = 0.004% HN GLU- 101 - HN THR 106 17.06 +/- 0.93 0.018% * 0.6159% (0.72 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 106 18.53 +/- 1.67 0.014% * 0.6159% (0.72 0.02 0.02) = 0.000% HN ASN 88 - HN THR 106 34.04 +/- 8.73 0.003% * 0.6284% (0.73 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 106 32.02 +/- 8.69 0.002% * 0.6159% (0.72 0.02 0.02) = 0.000% HN VAL 39 - HN THR 106 28.38 +/- 8.62 0.008% * 0.1810% (0.21 0.02 0.02) = 0.000% HN THR 11 - HN THR 106 35.36 +/- 8.78 0.001% * 0.4728% (0.55 0.02 0.02) = 0.000% T HN GLU- 3 - HN THR 106 36.72 +/- 7.50 0.001% * 0.6497% (0.75 0.02 0.02) = 0.000% HN LEU 28 - HN THR 106 31.00 +/- 4.40 0.001% * 0.2221% (0.26 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 106 46.00 +/- 6.75 0.000% * 0.3169% (0.37 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1061 (6.86, 6.87, 113.96 ppm): 1 diagonal assignment: HE22 GLN 56 - HE22 GLN 56 (0.98) kept Peak 1062 (2.09, 6.87, 113.96 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 3.37, residual support = 218.0: O HG3 GLN 56 - HE22 GLN 56 3.66 +/- 0.20 67.583% * 83.4872% (1.00 3.32 218.01) = 91.850% kept HB2 GLN 56 - HE22 GLN 56 4.21 +/- 0.38 32.413% * 15.4455% (0.15 3.98 218.01) = 8.150% kept HB2 LEU 28 - HE22 GLN 56 22.68 +/- 0.97 0.001% * 0.4937% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 56 22.70 +/- 0.97 0.001% * 0.0882% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HE22 GLN 56 28.67 +/- 1.20 0.000% * 0.2851% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE22 GLN 56 26.01 +/- 0.82 0.001% * 0.1121% (0.22 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 56 26.45 +/- 0.69 0.000% * 0.0882% (0.18 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1063 (7.59, 6.87, 113.96 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.03, residual support = 218.0: O T HE21 GLN 56 - HE22 GLN 56 1.73 +/- 0.00 99.999% * 99.0039% (0.92 3.03 218.01) = 100.000% kept HN TYR 77 - HE22 GLN 56 14.30 +/- 1.22 0.000% * 0.4293% (0.61 0.02 0.02) = 0.000% HN ASP- 75 - HE22 GLN 56 16.20 +/- 1.66 0.000% * 0.5668% (0.80 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.09, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 5.32, residual support = 218.0: O HG3 GLN 56 - HE21 GLN 56 2.58 +/- 0.42 78.019% * 99.1534% (0.88 5.33 218.01) = 99.984% kept HB2 GLN 56 - HE21 GLN 56 3.73 +/- 0.69 21.980% * 0.0575% (0.14 0.02 218.01) = 0.016% HB2 LEU 28 - HE21 GLN 56 22.32 +/- 1.23 0.000% * 0.3650% (0.86 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 56 22.03 +/- 1.22 0.000% * 0.0652% (0.15 0.02 0.02) = 0.000% HB VAL 43 - HE21 GLN 56 27.91 +/- 1.42 0.000% * 0.2108% (0.50 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE21 GLN 56 25.03 +/- 1.04 0.000% * 0.0829% (0.20 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 56 25.30 +/- 0.85 0.000% * 0.0652% (0.15 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1066 (6.86, 7.59, 114.06 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.03, residual support = 218.0: O HE22 GLN 56 - HE21 GLN 56 1.73 +/- 0.00 99.982% * 99.7440% (0.85 3.03 218.01) = 100.000% kept QE TYR 77 - HE21 GLN 56 8.39 +/- 1.64 0.018% * 0.2560% (0.33 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.31, 7.59, 114.06 ppm): 1 chemical-shift based assignment, quality = 0.873, support = 5.75, residual support = 218.0: O HG2 GLN 56 - HE21 GLN 56 2.90 +/- 0.52 100.000% *100.0000% (0.87 5.75 218.01) = 100.000% kept Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1068 (7.59, 7.59, 114.06 ppm): 1 diagonal assignment: HE21 GLN 56 - HE21 GLN 56 (0.83) kept Peak 1069 (1.93, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 5.64, residual support = 218.0: HB3 GLN 56 - HE21 GLN 56 3.62 +/- 0.91 99.981% * 98.6302% (0.74 5.64 218.01) = 100.000% kept HB2 LEU 71 - HE21 GLN 56 18.11 +/- 1.69 0.008% * 0.3201% (0.67 0.02 0.02) = 0.000% HB3 GLU- 19 - HE21 GLN 56 22.57 +/- 1.25 0.003% * 0.4106% (0.86 0.02 0.02) = 0.000% QB GLU- 94 - HE21 GLN 56 22.58 +/- 1.97 0.003% * 0.2541% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE21 GLN 56 23.73 +/- 1.70 0.002% * 0.2039% (0.43 0.02 0.02) = 0.000% HB2 MET 46 - HE21 GLN 56 24.46 +/- 1.21 0.002% * 0.0646% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 56 28.02 +/- 1.26 0.001% * 0.1165% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 5.94, residual support = 218.0: HA GLN 56 - HE21 GLN 56 4.83 +/- 0.29 95.243% * 98.2269% (0.86 5.94 218.01) = 99.994% kept HA LYS+ 58 - HE21 GLN 56 8.55 +/- 1.13 4.383% * 0.0938% (0.24 0.02 0.02) = 0.004% HA1 GLY 59 - HE21 GLN 56 12.48 +/- 0.99 0.344% * 0.3255% (0.85 0.02 0.02) = 0.001% HA ASP- 70 - HE21 GLN 56 19.96 +/- 2.03 0.024% * 0.2578% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HE21 GLN 56 27.69 +/- 1.24 0.003% * 0.2317% (0.61 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 30.71 +/- 1.07 0.001% * 0.2449% (0.64 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 43.75 +/- 4.83 0.000% * 0.1512% (0.40 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 52.60 +/- 8.20 0.000% * 0.1387% (0.36 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 62.94 +/-13.35 0.000% * 0.1910% (0.50 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 57.24 +/-10.36 0.000% * 0.1387% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.91, 7.59, 114.06 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 0.75, residual support = 5.78: HB2 ASP- 54 - HE21 GLN 56 3.81 +/- 0.74 99.903% * 87.7052% (0.85 0.75 5.78) = 99.998% kept HD3 ARG+ 74 - HE21 GLN 56 16.40 +/- 2.39 0.075% * 2.3388% (0.85 0.02 0.02) = 0.002% HB2 ASP- 63 - HE21 GLN 56 21.62 +/- 1.54 0.008% * 1.8521% (0.67 0.02 0.02) = 0.000% HB2 ASP- 70 - HE21 GLN 56 22.09 +/- 1.92 0.007% * 1.8521% (0.67 0.02 0.02) = 0.000% HB3 PHE 16 - HE21 GLN 56 23.08 +/- 0.90 0.003% * 1.5677% (0.57 0.02 0.02) = 0.000% HB2 ASP- 30 - HE21 GLN 56 26.23 +/- 1.41 0.002% * 1.8521% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 33 - HE21 GLN 56 31.63 +/- 1.01 0.001% * 2.2925% (0.83 0.02 0.02) = 0.000% HB3 TYR 100 - HE21 GLN 56 38.83 +/- 2.98 0.000% * 0.5395% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.46, 7.59, 114.06 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 0.75, residual support = 5.78: HB3 ASP- 54 - HE21 GLN 56 4.59 +/- 0.66 99.962% * 93.7768% (0.74 0.75 5.78) = 99.999% kept HB3 ASP- 90 - HE21 GLN 56 24.34 +/- 3.57 0.013% * 2.8321% (0.83 0.02 0.02) = 0.000% QB ASP- 15 - HE21 GLN 56 20.44 +/- 1.09 0.021% * 1.8159% (0.53 0.02 0.02) = 0.000% HB3 ASP- 83 - HE21 GLN 56 26.17 +/- 1.05 0.004% * 1.5752% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1075 (8.82, 8.83, 113.53 ppm): 1 diagonal assignment: HN THR 62 - HN THR 62 (0.77) kept Peak 1076 (7.27, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 4.81, residual support = 23.1: HN ASP- 63 - HN THR 62 2.56 +/- 0.09 97.974% * 98.8718% (0.87 4.81 23.12) = 99.992% kept QE PHE 91 - HN THR 62 5.88 +/- 1.75 1.970% * 0.3641% (0.77 0.02 0.02) = 0.007% HN MET 46 - HN THR 62 9.14 +/- 0.38 0.051% * 0.1726% (0.36 0.02 0.02) = 0.000% HE1 HIS 80 - HN THR 62 13.64 +/- 0.45 0.005% * 0.1726% (0.36 0.02 0.02) = 0.000% QD PHE 16 - HN THR 62 19.79 +/- 0.46 0.000% * 0.4189% (0.88 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.03, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 5.28, residual support = 45.9: QG2 THR 62 - HN THR 62 2.52 +/- 0.02 96.713% * 98.5481% (0.46 5.28 45.88) = 99.992% kept QD2 LEU 71 - HN THR 62 4.47 +/- 0.10 3.112% * 0.2190% (0.27 0.02 2.20) = 0.007% HB3 LEU 50 - HN THR 62 7.33 +/- 0.28 0.164% * 0.2190% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.03 +/- 0.50 0.008% * 0.7070% (0.88 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 62 14.11 +/- 0.46 0.003% * 0.1095% (0.14 0.02 0.02) = 0.000% QG2 THR 106 - HN THR 62 29.83 +/- 4.54 0.000% * 0.1973% (0.25 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.66, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.95, residual support = 61.8: O HA LEU 61 - HN THR 62 3.57 +/- 0.04 96.592% * 99.0330% (0.84 6.95 61.85) = 99.992% kept HA ARG+ 47 - HN THR 62 6.65 +/- 0.57 2.746% * 0.2302% (0.67 0.02 0.02) = 0.007% HA SER 27 - HN THR 62 8.62 +/- 0.44 0.511% * 0.0930% (0.27 0.02 0.02) = 0.000% HA SER 67 - HN THR 62 10.63 +/- 0.28 0.141% * 0.2850% (0.84 0.02 0.02) = 0.000% HA PRO 17 - HN THR 62 18.46 +/- 0.51 0.005% * 0.1131% (0.33 0.02 0.02) = 0.000% HA MET 18 - HN THR 62 19.83 +/- 0.52 0.003% * 0.1706% (0.50 0.02 0.02) = 0.000% HA ASP- 15 - HN THR 62 21.04 +/- 0.63 0.002% * 0.0751% (0.22 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1079 (0.81, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.728, support = 6.72, residual support = 47.6: QD2 LEU 61 - HN THR 62 4.06 +/- 0.22 34.949% * 77.5133% (0.88 7.82 61.85) = 66.130% kept QD2 LEU 28 - HN THR 62 3.55 +/- 0.69 62.791% * 22.0945% (0.43 4.57 19.74) = 33.866% kept HG LEU 71 - HN THR 62 7.72 +/- 0.16 0.669% * 0.0817% (0.36 0.02 2.20) = 0.001% QG2 ILE 79 - HN THR 62 7.42 +/- 0.37 0.854% * 0.0552% (0.25 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 62 7.98 +/- 0.38 0.588% * 0.0495% (0.22 0.02 0.02) = 0.001% QD2 LEU 7 - HN THR 62 10.79 +/- 0.59 0.101% * 0.0817% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.03 +/- 0.50 0.048% * 0.1242% (0.55 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1080 (1.24, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 6.95, residual support = 61.8: HB3 LEU 61 - HN THR 62 2.61 +/- 0.25 99.778% * 99.3672% (0.85 6.95 61.85) = 100.000% kept HG LEU 31 - HN THR 62 8.21 +/- 0.58 0.118% * 0.1559% (0.46 0.02 0.02) = 0.000% HG LEU 50 - HN THR 62 10.21 +/- 0.31 0.031% * 0.1011% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 62 9.31 +/- 0.33 0.055% * 0.0417% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.03 +/- 0.50 0.012% * 0.1665% (0.50 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 62 13.66 +/- 0.58 0.006% * 0.1678% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1081 (0.52, 8.83, 113.53 ppm): 1 chemical-shift based assignment, quality = 0.815, support = 6.16, residual support = 19.7: QD1 LEU 28 - HN THR 62 2.13 +/- 0.37 100.000% *100.0000% (0.81 6.16 19.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 5.9, residual support = 45.9: O HA THR 62 - HN THR 62 2.24 +/- 0.00 99.839% * 98.4319% (0.88 5.90 45.88) = 100.000% kept HA ASP- 93 - HN THR 62 6.90 +/- 0.62 0.137% * 0.1754% (0.46 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 62 10.00 +/- 0.33 0.013% * 0.1623% (0.43 0.02 0.02) = 0.000% HA MET 96 - HN THR 62 11.31 +/- 0.67 0.007% * 0.2157% (0.57 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 62 13.02 +/- 0.88 0.003% * 0.3218% (0.85 0.02 0.02) = 0.000% HB THR 11 - HN THR 62 14.40 +/- 0.46 0.001% * 0.1251% (0.33 0.02 0.02) = 0.000% HA ALA 13 - HN THR 62 19.40 +/- 0.45 0.000% * 0.2892% (0.77 0.02 0.02) = 0.000% HA THR 14 - HN THR 62 21.09 +/- 0.51 0.000% * 0.2785% (0.74 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1083 (4.28, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 5.17, residual support = 45.9: O HB THR 62 - HN THR 62 3.97 +/- 0.02 97.391% * 98.6373% (0.85 5.17 45.88) = 99.996% kept HB2 SER 27 - HN THR 62 8.64 +/- 0.42 0.959% * 0.2079% (0.46 0.02 0.02) = 0.002% HA LEU 71 - HN THR 62 7.90 +/- 0.14 1.575% * 0.1219% (0.27 0.02 2.20) = 0.002% HA LEU 35 - HN THR 62 13.18 +/- 0.50 0.075% * 0.3427% (0.77 0.02 0.02) = 0.000% HA LYS+ 109 - HN THR 62 41.44 +/- 6.61 0.000% * 0.3164% (0.71 0.02 0.02) = 0.000% HA THR 111 - HN THR 62 46.23 +/- 7.77 0.000% * 0.3738% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.50, 8.83, 113.53 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 2.84, residual support = 23.1: HB3 ASP- 63 - HN THR 62 4.44 +/- 0.09 98.860% * 98.8973% (0.88 2.84 23.12) = 99.996% kept QB MET 96 - HN THR 62 10.01 +/- 0.65 0.854% * 0.2622% (0.33 0.02 0.02) = 0.002% HB3 ASP- 30 - HN THR 62 11.88 +/- 0.49 0.277% * 0.6849% (0.87 0.02 0.02) = 0.002% QB ASP- 15 - HN THR 62 21.02 +/- 0.55 0.009% * 0.1556% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1085 (1.79, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.571, support = 6.93, residual support = 61.8: HB2 LEU 61 - HN THR 62 2.00 +/- 0.12 99.984% * 98.7422% (0.57 6.93 61.85) = 100.000% kept HB3 LYS+ 66 - HN THR 62 10.57 +/- 0.19 0.005% * 0.3822% (0.77 0.02 0.02) = 0.000% HB3 MET 46 - HN THR 62 9.37 +/- 0.54 0.010% * 0.0680% (0.14 0.02 0.02) = 0.000% QB GLU- 3 - HN THR 62 16.97 +/- 0.42 0.000% * 0.4396% (0.88 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN THR 62 17.10 +/- 0.55 0.000% * 0.3680% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1086 (4.77, 8.83, 113.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (2.91, 8.83, 113.53 ppm): 9 chemical-shift based assignments, quality = 0.762, support = 0.0192, residual support = 22.2: HB2 ASP- 63 - HN THR 62 5.64 +/- 0.19 95.401% * 13.8729% (0.79 0.02 23.12) = 96.196% kept HB2 ASP- 30 - HN THR 62 10.70 +/- 0.36 2.099% * 13.8729% (0.79 0.02 0.02) = 2.117% HB2 ASP- 70 - HN THR 62 11.92 +/- 0.15 1.093% * 13.8729% (0.79 0.02 0.02) = 1.102% HE3 LYS+ 33 - HN THR 62 15.92 +/- 1.14 0.232% * 12.9207% (0.74 0.02 0.02) = 0.218% HD3 ARG+ 74 - HN THR 62 16.74 +/- 0.81 0.149% * 15.4689% (0.88 0.02 0.02) = 0.167% HE3 LYS+ 58 - HN THR 62 13.07 +/- 0.78 0.688% * 2.0935% (0.12 0.02 0.02) = 0.105% HE2 LYS+ 33 - HN THR 62 15.31 +/- 1.08 0.284% * 2.0935% (0.12 0.02 0.02) = 0.043% HB2 ASP- 54 - HN THR 62 20.98 +/- 0.51 0.037% * 13.4181% (0.77 0.02 0.02) = 0.036% HB3 PHE 16 - HN THR 62 23.73 +/- 0.49 0.018% * 12.3865% (0.71 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 9 structures by 0.16 A, eliminated. Peak unassigned. Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.662, support = 4.27, residual support = 48.9: O HB THR 41 - HN THR 41 2.36 +/- 0.14 96.099% * 95.8750% (0.66 4.27 48.88) = 99.979% kept HA VAL 39 - HN THR 41 4.12 +/- 0.06 3.599% * 0.4955% (0.73 0.02 48.13) = 0.019% HA VAL 38 - HN THR 41 6.76 +/- 0.16 0.193% * 0.3503% (0.52 0.02 0.02) = 0.001% HB3 SER 45 - HN THR 41 8.12 +/- 0.80 0.068% * 0.6188% (0.91 0.02 7.08) = 0.000% HA LYS+ 33 - HN THR 41 8.84 +/- 0.33 0.040% * 0.4003% (0.59 0.02 0.02) = 0.000% QB SER 95 - HN THR 41 15.67 +/- 0.77 0.001% * 0.4493% (0.66 0.02 0.02) = 0.000% HA LEU 68 - HN THR 41 20.47 +/- 0.27 0.000% * 0.6188% (0.91 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 41 32.30 +/- 9.55 0.000% * 0.5854% (0.86 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 41 23.86 +/- 0.30 0.000% * 0.6065% (0.89 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1091 (0.96, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.311, support = 5.06, residual support = 48.9: QG2 THR 41 - HN THR 41 2.50 +/- 0.13 99.896% * 96.6558% (0.31 5.06 48.88) = 99.999% kept QG2 VAL 43 - HN THR 41 8.10 +/- 0.31 0.090% * 0.8565% (0.70 0.02 0.02) = 0.001% QG2 THR 10 - HN THR 41 11.13 +/- 0.23 0.014% * 1.0828% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HN THR 41 20.35 +/- 0.48 0.000% * 0.7250% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 41 26.64 +/- 0.39 0.000% * 0.6798% (0.55 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.88, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.818, support = 6.59, residual support = 48.1: HB VAL 39 - HN THR 41 3.10 +/- 0.73 98.566% * 97.7698% (0.82 6.59 48.13) = 99.998% kept QB LYS+ 32 - HN THR 41 7.93 +/- 0.29 0.718% * 0.1022% (0.28 0.02 0.02) = 0.001% HB VAL 82 - HN THR 41 8.77 +/- 0.46 0.469% * 0.1022% (0.28 0.02 0.02) = 0.000% QB GLU- 89 - HN THR 41 11.89 +/- 0.81 0.088% * 0.2765% (0.76 0.02 0.02) = 0.000% QB GLU- 101 - HN THR 41 18.18 +/- 4.10 0.056% * 0.2274% (0.63 0.02 0.02) = 0.000% QB GLU- 60 - HN THR 41 15.13 +/- 0.59 0.017% * 0.3056% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN THR 41 11.58 +/- 0.39 0.072% * 0.0511% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN THR 41 17.28 +/- 2.03 0.007% * 0.3245% (0.89 0.02 0.02) = 0.000% HG3 PRO 17 - HN THR 41 18.51 +/- 0.37 0.005% * 0.1129% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN THR 41 21.77 +/- 0.44 0.002% * 0.2274% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN THR 41 26.04 +/- 0.38 0.001% * 0.3131% (0.86 0.02 0.02) = 0.000% HG3 GLU- 3 - HN THR 41 26.53 +/- 0.21 0.001% * 0.1874% (0.52 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1093 (7.33, 7.33, 113.21 ppm): 1 diagonal assignment: HN THR 41 - HN THR 41 (0.89) kept Peak 1094 (4.53, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.894, support = 4.87, residual support = 48.9: O HA THR 41 - HN THR 41 2.87 +/- 0.04 99.308% * 97.5711% (0.89 4.87 48.88) = 99.998% kept HB THR 11 - HN THR 41 6.87 +/- 0.23 0.552% * 0.2645% (0.59 0.02 0.02) = 0.002% HA SER 45 - HN THR 41 9.25 +/- 0.21 0.091% * 0.3547% (0.79 0.02 7.08) = 0.000% HA THR 14 - HN THR 41 11.53 +/- 0.33 0.024% * 0.0910% (0.20 0.02 0.02) = 0.000% HA PHE 91 - HN THR 41 15.16 +/- 0.97 0.005% * 0.3415% (0.76 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 41 15.80 +/- 0.30 0.004% * 0.3667% (0.82 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 41 15.53 +/- 0.86 0.004% * 0.1990% (0.44 0.02 0.02) = 0.000% HB THR 10 - HN THR 41 13.62 +/- 0.20 0.009% * 0.0809% (0.18 0.02 0.02) = 0.000% HA TYR 100 - HN THR 41 20.31 +/- 4.00 0.002% * 0.1681% (0.37 0.02 0.02) = 0.000% HA MET 96 - HN THR 41 19.32 +/- 1.79 0.001% * 0.1535% (0.34 0.02 0.02) = 0.000% HA PRO 23 - HN THR 41 22.07 +/- 0.25 0.000% * 0.4089% (0.91 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1095 (7.88, 7.33, 113.21 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 8.32, residual support = 44.7: T HN GLY 40 - HN THR 41 2.78 +/- 0.14 99.999% * 99.6962% (0.88 8.32 44.67) = 100.000% kept HN VAL 97 - HN THR 41 19.12 +/- 1.35 0.001% * 0.0690% (0.25 0.02 0.02) = 0.000% HN LYS+ 118 - HN THR 41 56.58 +/-12.28 0.000% * 0.2348% (0.86 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1096 (3.74, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.87, residual support = 44.7: O HA2 GLY 40 - HN THR 41 3.39 +/- 0.17 100.000% * 99.9127% (0.79 5.87 44.67) = 100.000% kept HA2 GLY 53 - HN THR 41 26.98 +/- 0.85 0.000% * 0.0873% (0.20 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1097 (4.06, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 5.94, residual support = 44.7: O HA1 GLY 40 - HN THR 41 3.27 +/- 0.18 99.161% * 99.0460% (0.84 5.94 44.67) = 99.998% kept HB2 SER 45 - HN THR 41 7.33 +/- 0.14 0.833% * 0.2760% (0.70 0.02 7.08) = 0.002% HB THR 106 - HN THR 41 28.34 +/- 9.55 0.003% * 0.3540% (0.89 0.02 0.02) = 0.000% HD2 PRO 23 - HN THR 41 19.01 +/- 0.25 0.003% * 0.1619% (0.41 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 41 23.57 +/- 0.30 0.001% * 0.1619% (0.41 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1098 (0.85, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.88, support = 7.77, residual support = 48.1: QG2 VAL 39 - HN THR 41 2.63 +/- 0.20 98.787% * 97.8003% (0.88 7.77 48.13) = 99.997% kept QD2 LEU 37 - HN THR 41 6.55 +/- 0.43 0.610% * 0.2178% (0.76 0.02 0.63) = 0.001% QG2 VAL 84 - HN THR 41 7.30 +/- 0.22 0.234% * 0.2088% (0.73 0.02 4.32) = 0.001% QG2 ILE 9 - HN THR 41 7.90 +/- 0.25 0.157% * 0.2556% (0.89 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 41 8.21 +/- 0.60 0.122% * 0.2585% (0.90 0.02 4.32) = 0.000% QD1 ILE 9 - HN THR 41 10.34 +/- 0.21 0.031% * 0.2608% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 41 10.24 +/- 0.20 0.032% * 0.1993% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 41 11.13 +/- 0.23 0.019% * 0.1891% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 41 15.54 +/- 0.25 0.003% * 0.2339% (0.82 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 41 14.67 +/- 0.48 0.004% * 0.0805% (0.28 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 41 17.48 +/- 0.22 0.001% * 0.1372% (0.48 0.02 0.02) = 0.000% HG LEU 71 - HN THR 41 21.35 +/- 0.34 0.000% * 0.1582% (0.55 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.841, support = 5.85, residual support = 48.1: T HN VAL 39 - HN THR 41 3.95 +/- 0.19 89.703% * 98.7417% (0.84 5.85 48.13) = 99.989% kept T HN ASP- 83 - HN THR 41 5.87 +/- 0.55 10.220% * 0.0912% (0.23 0.02 6.75) = 0.011% HN MET 102 - HN THR 41 21.02 +/- 5.55 0.024% * 0.2796% (0.70 0.02 0.02) = 0.000% HN LEU 28 - HN THR 41 16.94 +/- 0.38 0.015% * 0.3174% (0.79 0.02 0.02) = 0.000% HN SER 103 - HN THR 41 21.81 +/- 6.45 0.021% * 0.0724% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 41 20.39 +/- 4.28 0.013% * 0.0912% (0.23 0.02 0.02) = 0.000% HN GLN 56 - HN THR 41 23.89 +/- 0.32 0.002% * 0.2657% (0.66 0.02 0.02) = 0.000% HN ASP- 55 - HN THR 41 24.48 +/- 0.33 0.002% * 0.0495% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 41 40.84 +/-10.94 0.000% * 0.0912% (0.23 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.75, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.773, support = 0.0192, residual support = 0.572: HB2 LEU 37 - HN THR 41 7.33 +/- 0.26 51.144% * 16.5173% (0.89 0.02 0.63) = 78.958% kept HG LEU 37 - HN THR 41 7.73 +/- 0.35 37.417% * 3.3348% (0.18 0.02 0.63) = 11.663% kept HD2 LYS+ 34 - HN THR 41 11.63 +/- 0.44 3.301% * 16.7019% (0.90 0.02 0.02) = 5.153% kept HD2 LYS+ 33 - HN THR 41 10.70 +/- 1.27 6.457% * 4.2018% (0.23 0.02 0.02) = 2.536% QD1 LEU 71 - HN THR 41 15.91 +/- 0.25 0.499% * 12.8780% (0.70 0.02 0.02) = 0.600% QB ARG+ 78 - HN THR 41 16.35 +/- 0.25 0.423% * 14.0751% (0.76 0.02 0.02) = 0.557% QB LYS+ 109 - HN THR 41 29.99 +/- 9.48 0.200% * 13.4932% (0.73 0.02 0.02) = 0.252% HB3 LEU 71 - HN THR 41 20.13 +/- 0.32 0.122% * 16.5173% (0.89 0.02 0.02) = 0.188% HB2 LEU 61 - HN THR 41 16.28 +/- 0.37 0.438% * 2.2805% (0.12 0.02 0.02) = 0.093% Distance limit 5.14 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 3.44, residual support = 33.1: T HN THR 42 - HN THR 41 4.21 +/- 0.10 99.456% * 99.2466% (0.63 3.44 33.09) = 99.996% kept HN LYS+ 34 - HN THR 41 10.08 +/- 0.33 0.544% * 0.7534% (0.82 0.02 0.02) = 0.004% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1103 (2.18, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.512, support = 5.62, residual support = 41.5: HB2 GLU- 36 - HN THR 41 5.48 +/- 0.34 24.482% * 74.8270% (0.82 4.77 41.53) = 52.024% kept HG3 GLU- 36 - HN THR 41 4.52 +/- 0.40 74.704% * 22.6107% (0.18 6.53 41.53) = 47.969% kept QG GLU- 89 - HN THR 41 10.76 +/- 0.93 0.496% * 0.2672% (0.70 0.02 0.02) = 0.004% HB ILE 48 - HN THR 41 12.98 +/- 0.29 0.143% * 0.2402% (0.63 0.02 0.02) = 0.001% QG GLU- 101 - HN THR 41 18.10 +/- 4.56 0.083% * 0.3308% (0.86 0.02 0.02) = 0.001% QG GLU- 98 - HN THR 41 17.18 +/- 1.88 0.032% * 0.3428% (0.89 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 41 18.03 +/- 0.93 0.021% * 0.3033% (0.79 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 41 18.63 +/- 0.41 0.016% * 0.2672% (0.70 0.02 0.02) = 0.000% HG LEU 68 - HN THR 41 19.09 +/- 0.53 0.014% * 0.2672% (0.70 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 41 20.93 +/- 0.46 0.008% * 0.3033% (0.79 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 41 28.12 +/- 0.29 0.001% * 0.2402% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 3.44, residual support = 51.5: O QB ASN 88 - HD21 ASN 88 2.73 +/- 0.51 99.985% * 98.8696% (0.81 3.44 51.49) = 100.000% kept HG2 GLU- 36 - HD21 ASN 88 12.80 +/- 0.46 0.015% * 0.4759% (0.67 0.02 0.02) = 0.000% HB2 ASP- 6 - HD21 ASN 88 23.59 +/- 0.67 0.000% * 0.5585% (0.79 0.02 0.02) = 0.000% HB2 TYR 5 - HD21 ASN 88 23.09 +/- 0.63 0.000% * 0.0961% (0.14 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1106 (0.85, 7.62, 112.95 ppm): 12 chemical-shift based assignments, quality = 0.766, support = 1.54, residual support = 2.42: QG2 VAL 39 - HD21 ASN 88 4.59 +/- 0.15 80.023% * 26.2744% (0.79 1.37 2.59) = 78.408% kept QG2 VAL 84 - HD21 ASN 88 6.35 +/- 0.41 12.137% * 33.5752% (0.61 2.29 1.81) = 15.196% kept QG1 VAL 84 - HD21 ASN 88 7.44 +/- 0.31 4.570% * 37.2843% (0.84 1.85 1.81) = 6.354% kept QG2 THR 10 - HD21 ASN 88 8.91 +/- 0.54 1.568% * 0.3129% (0.65 0.02 0.02) = 0.018% QG2 ILE 9 - HD21 ASN 88 9.86 +/- 0.35 0.830% * 0.3939% (0.81 0.02 0.02) = 0.012% QG2 ILE 79 - HD21 ASN 88 11.38 +/- 0.50 0.351% * 0.2761% (0.57 0.02 0.02) = 0.004% QD1 ILE 9 - HD21 ASN 88 12.39 +/- 0.40 0.211% * 0.4183% (0.87 0.02 0.02) = 0.003% QD2 LEU 37 - HD21 ASN 88 12.30 +/- 0.23 0.217% * 0.3939% (0.81 0.02 0.02) = 0.003% QD1 LEU 68 - HD21 ASN 88 18.08 +/- 0.49 0.022% * 0.4118% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HD21 ASN 88 17.16 +/- 0.62 0.030% * 0.2761% (0.57 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 88 16.69 +/- 0.78 0.036% * 0.1754% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 88 23.08 +/- 0.66 0.005% * 0.2077% (0.43 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 51.5: O HD22 ASN 88 - HD21 ASN 88 1.73 +/- 0.00 100.000% * 99.0615% (0.77 3.00 51.49) = 100.000% kept HN GLY 59 - HD21 ASN 88 16.77 +/- 0.96 0.000% * 0.5528% (0.64 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 88 17.61 +/- 0.42 0.000% * 0.2350% (0.27 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 88 18.92 +/- 0.72 0.000% * 0.1507% (0.17 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1110 (7.61, 7.62, 112.95 ppm): 1 diagonal assignment: HD21 ASN 88 - HD21 ASN 88 (0.77) kept Peak 1113 (1.43, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 2.0, residual support = 5.7: QB ALA 13 - HD21 ASN 88 4.60 +/- 0.15 97.778% * 95.5567% (0.81 2.00 5.70) = 99.995% kept QG2 THR 10 - HD21 ASN 88 8.91 +/- 0.54 1.977% * 0.1441% (0.12 0.02 0.02) = 0.003% HG13 ILE 9 - HD21 ASN 88 14.59 +/- 0.47 0.100% * 0.7517% (0.64 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD21 ASN 88 15.03 +/- 0.87 0.086% * 0.6279% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD21 ASN 88 18.54 +/- 0.82 0.024% * 1.0244% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 88 20.01 +/- 1.08 0.015% * 0.8646% (0.74 0.02 0.02) = 0.000% QB ALA 65 - HD21 ASN 88 19.84 +/- 0.51 0.016% * 0.3195% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 88 24.76 +/- 0.69 0.004% * 0.7111% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.848, support = 2.87, residual support = 20.6: HN ASP- 83 - HD21 ASN 88 3.17 +/- 0.37 80.785% * 41.7597% (0.85 2.63 10.80) = 75.953% kept T HN ASN 88 - HD21 ASN 88 4.13 +/- 0.26 18.977% * 56.2797% (0.84 3.62 51.49) = 24.046% kept HN THR 11 - HD21 ASN 88 9.35 +/- 0.47 0.129% * 0.2259% (0.61 0.02 0.02) = 0.001% HN VAL 39 - HD21 ASN 88 9.75 +/- 0.20 0.104% * 0.1015% (0.27 0.02 2.59) = 0.000% HN ASP- 105 - HD21 ASN 88 31.35 +/- 8.86 0.001% * 0.3111% (0.84 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 88 25.64 +/- 4.76 0.001% * 0.3173% (0.85 0.02 0.02) = 0.000% T HN GLN 56 - HD21 ASN 88 20.89 +/- 0.93 0.001% * 0.1730% (0.46 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 88 19.92 +/- 0.55 0.001% * 0.1234% (0.33 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 88 29.51 +/- 7.70 0.001% * 0.0651% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 88 46.42 +/-12.06 0.000% * 0.3173% (0.85 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 88 31.64 +/- 0.51 0.000% * 0.3259% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.44, 7.62, 112.95 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 2.13, residual support = 10.8: HB3 ASP- 83 - HD21 ASN 88 3.23 +/- 0.43 99.837% * 99.1588% (0.77 2.13 10.80) = 100.000% kept HB3 ASP- 90 - HD21 ASN 88 9.95 +/- 0.92 0.161% * 0.1455% (0.12 0.02 1.87) = 0.000% HG3 MET 26 - HD21 ASN 88 21.69 +/- 0.61 0.002% * 0.6957% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1118 (3.89, 7.62, 112.95 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 0.0191, residual support = 0.575: HB THR 41 - HD21 ASN 88 6.27 +/- 0.34 70.631% * 5.0836% (0.27 0.02 0.02) = 60.032% kept HA VAL 39 - HD21 ASN 88 7.71 +/- 0.31 20.943% * 6.1816% (0.33 0.02 2.59) = 21.645% kept HB3 SER 45 - HD21 ASN 88 9.48 +/- 0.64 6.583% * 12.5874% (0.67 0.02 0.02) = 13.854% kept HA VAL 38 - HD21 ASN 88 12.34 +/- 0.30 1.234% * 15.5806% (0.84 0.02 0.02) = 3.215% HA LYS+ 33 - HD21 ASN 88 15.17 +/- 0.32 0.359% * 16.1445% (0.87 0.02 0.02) = 0.968% QB SER 95 - HD21 ASN 88 17.57 +/- 0.65 0.151% * 5.0836% (0.27 0.02 0.02) = 0.128% HA LEU 68 - HD21 ASN 88 22.55 +/- 0.63 0.034% * 12.5874% (0.67 0.02 0.02) = 0.072% HB3 SER 27 - HD21 ASN 88 21.60 +/- 0.43 0.043% * 6.7713% (0.36 0.02 0.02) = 0.049% HB3 SER 67 - HD21 ASN 88 27.09 +/- 0.56 0.011% * 10.6550% (0.57 0.02 0.02) = 0.020% HA1 GLY 108 - HD21 ASN 88 38.52 +/- 9.95 0.011% * 9.3249% (0.50 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.44, residual support = 51.5: O QB ASN 88 - HD22 ASN 88 2.72 +/- 0.52 99.986% * 99.1900% (0.87 3.44 51.49) = 100.000% kept HG2 GLU- 36 - HD22 ASN 88 12.84 +/- 0.42 0.013% * 0.2243% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HD22 ASN 88 23.67 +/- 0.92 0.000% * 0.5857% (0.88 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1121 (6.91, 6.92, 112.94 ppm): 1 diagonal assignment: HD22 ASN 88 - HD22 ASN 88 (0.78) kept Peak 1122 (7.61, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 3.0, residual support = 51.5: O T HD21 ASN 88 - HD22 ASN 88 1.73 +/- 0.00 99.999% * 98.2316% (0.81 3.00 51.49) = 100.000% kept HN PHE 16 - HD22 ASN 88 12.81 +/- 0.44 0.001% * 0.4134% (0.51 0.02 0.02) = 0.000% T HN TYR 77 - HD22 ASN 88 22.32 +/- 1.07 0.000% * 0.5847% (0.72 0.02 0.02) = 0.000% HE21 GLN 56 - HD22 ASN 88 24.67 +/- 1.59 0.000% * 0.3274% (0.40 0.02 0.02) = 0.000% HN ASP- 75 - HD22 ASN 88 26.18 +/- 1.03 0.000% * 0.4429% (0.55 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1123 (0.84, 6.92, 112.94 ppm): 13 chemical-shift based assignments, quality = 0.884, support = 1.65, residual support = 2.35: QG2 VAL 39 - HD22 ASN 88 4.71 +/- 0.31 76.292% * 23.7754% (0.89 1.37 2.59) = 70.162% kept QG2 VAL 84 - HD22 ASN 88 6.35 +/- 0.78 14.743% * 40.0470% (0.87 2.38 1.81) = 22.837% kept QG1 VAL 84 - HD22 ASN 88 7.42 +/- 0.57 5.298% * 33.9678% (0.87 2.01 1.81) = 6.962% kept QG2 THR 10 - HD22 ASN 88 9.02 +/- 0.72 1.715% * 0.2475% (0.64 0.02 0.02) = 0.016% QG2 ILE 9 - HD22 ASN 88 9.94 +/- 0.61 0.894% * 0.3425% (0.88 0.02 0.02) = 0.012% QG2 ILE 79 - HD22 ASN 88 11.43 +/- 0.81 0.386% * 0.3305% (0.85 0.02 0.02) = 0.005% QD1 ILE 9 - HD22 ASN 88 12.45 +/- 0.73 0.230% * 0.3225% (0.83 0.02 0.02) = 0.003% QD2 LEU 37 - HD22 ASN 88 12.35 +/- 0.29 0.246% * 0.2119% (0.55 0.02 0.02) = 0.002% QD1 LEU 68 - HD22 ASN 88 18.12 +/- 0.88 0.024% * 0.2400% (0.62 0.02 0.02) = 0.000% QD2 LEU 61 - HD22 ASN 88 14.65 +/- 1.33 0.093% * 0.0612% (0.16 0.02 0.02) = 0.000% QD1 LEU 50 - HD22 ASN 88 17.20 +/- 1.05 0.034% * 0.1078% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HD22 ASN 88 16.74 +/- 1.16 0.040% * 0.0539% (0.14 0.02 0.02) = 0.000% HG LEU 71 - HD22 ASN 88 23.10 +/- 1.10 0.006% * 0.2918% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.661, support = 3.04, residual support = 27.3: T HN ASP- 83 - HD22 ASN 88 3.26 +/- 0.72 75.200% * 31.8266% (0.55 2.65 10.80) = 59.463% kept T HN ASN 88 - HD22 ASN 88 4.11 +/- 0.33 24.641% * 66.2098% (0.83 3.62 51.49) = 40.535% kept HN THR 11 - HD22 ASN 88 9.49 +/- 0.65 0.154% * 0.3929% (0.89 0.02 0.02) = 0.002% HN GLU- 101 - HD22 ASN 88 25.60 +/- 4.95 0.001% * 0.2404% (0.55 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 88 31.35 +/- 8.83 0.001% * 0.3659% (0.83 0.02 0.02) = 0.000% T HN ASP- 104 - HD22 ASN 88 29.49 +/- 7.73 0.001% * 0.2244% (0.51 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 88 20.96 +/- 1.19 0.001% * 0.0694% (0.16 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 88 31.69 +/- 1.00 0.000% * 0.3311% (0.75 0.02 0.02) = 0.000% HN VAL 4 - HD22 ASN 88 29.28 +/- 1.00 0.000% * 0.0988% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 88 46.40 +/-12.08 0.000% * 0.2404% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.43, 6.92, 112.94 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 2.14, residual support = 10.8: HB3 ASP- 83 - HD22 ASN 88 3.31 +/- 0.47 99.998% * 98.9803% (0.65 2.14 10.80) = 100.000% kept HG3 MET 26 - HD22 ASN 88 21.73 +/- 0.90 0.002% * 1.0197% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 2.3, residual support = 11.5: HD22 ASN 12 - HD22 ASN 88 3.37 +/- 0.84 97.320% * 95.1328% (0.44 2.30 11.47) = 99.966% kept HN THR 41 - HD22 ASN 88 8.04 +/- 0.41 1.055% * 1.6674% (0.88 0.02 0.02) = 0.019% HN THR 14 - HD22 ASN 88 7.82 +/- 0.32 1.460% * 0.8280% (0.44 0.02 0.02) = 0.013% HN VAL 38 - HD22 ASN 88 12.42 +/- 0.37 0.087% * 1.6092% (0.85 0.02 0.02) = 0.002% QE PHE 16 - HD22 ASN 88 12.50 +/- 0.41 0.078% * 0.7626% (0.40 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.62, residual support = 89.1: O HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 99.999% * 98.9267% (0.87 2.62 89.13) = 100.000% kept QD TYR 100 - HD21 ASN 29 13.18 +/- 2.10 0.001% * 0.7282% (0.84 0.02 0.02) = 0.000% QD TYR 107 - HD21 ASN 29 28.41 +/- 3.65 0.000% * 0.3451% (0.40 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.61, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 3.93, residual support = 89.1: O QB ASN 29 - HD21 ASN 29 2.10 +/- 0.03 99.935% * 97.3357% (0.88 3.93 89.13) = 100.000% kept HE3 LYS+ 32 - HD21 ASN 29 8.00 +/- 0.42 0.036% * 0.1378% (0.25 0.02 9.03) = 0.000% QE LYS+ 99 - HD21 ASN 29 12.56 +/- 2.73 0.008% * 0.4945% (0.88 0.02 0.02) = 0.000% HB3 ASP- 93 - HD21 ASN 29 9.66 +/- 0.95 0.013% * 0.2806% (0.50 0.02 0.02) = 0.000% HB3 ASP- 70 - HD21 ASN 29 11.03 +/- 0.47 0.005% * 0.1690% (0.30 0.02 0.02) = 0.000% HB3 TYR 5 - HD21 ASN 29 15.05 +/- 0.42 0.001% * 0.2037% (0.36 0.02 0.02) = 0.000% QB MET 102 - HD21 ASN 29 16.58 +/- 2.44 0.001% * 0.1530% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HD21 ASN 29 18.24 +/- 0.44 0.000% * 0.3206% (0.57 0.02 0.02) = 0.000% HB3 ASP- 75 - HD21 ASN 29 20.13 +/- 0.71 0.000% * 0.4139% (0.74 0.02 0.02) = 0.000% HB3 ASP- 6 - HD21 ASN 29 21.00 +/- 0.44 0.000% * 0.4912% (0.87 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.50, 7.50, 111.26 ppm): 1 diagonal assignment: HD21 ASN 29 - HD21 ASN 29 (0.87) kept Peak 1139 (4.34, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 3.77, residual support = 53.3: HA ALA 65 - HD21 ASN 29 3.58 +/- 0.37 65.022% * 49.7608% (0.84 3.78 36.67) = 68.194% kept HA ASN 29 - HD21 ASN 29 4.11 +/- 0.23 30.649% * 49.2232% (0.84 3.74 89.13) = 31.797% kept HA SER 95 - HD21 ASN 29 6.13 +/- 0.59 3.512% * 0.0694% (0.22 0.02 0.76) = 0.005% HA LYS+ 66 - HD21 ASN 29 7.55 +/- 0.38 0.709% * 0.2496% (0.79 0.02 0.02) = 0.004% HB2 SER 67 - HD21 ASN 29 10.85 +/- 0.50 0.084% * 0.2021% (0.64 0.02 0.02) = 0.000% HA LYS+ 69 - HD21 ASN 29 14.75 +/- 0.42 0.013% * 0.2325% (0.74 0.02 0.02) = 0.000% HA VAL 4 - HD21 ASN 29 16.41 +/- 0.53 0.007% * 0.0859% (0.27 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 29 18.77 +/- 0.50 0.003% * 0.1144% (0.36 0.02 0.02) = 0.000% HA ASP- 55 - HD21 ASN 29 24.90 +/- 0.42 0.001% * 0.0620% (0.20 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1140 (3.85, 7.50, 111.26 ppm): 12 chemical-shift based assignments, quality = 0.65, support = 8.72, residual support = 98.8: HA1 GLY 64 - HD21 ASN 29 3.09 +/- 0.48 70.008% * 90.7511% (0.67 9.05 102.58) = 96.332% kept QB SER 95 - HD21 ASN 29 3.71 +/- 0.52 29.731% * 8.1370% (0.46 1.18 0.76) = 3.668% HA LEU 31 - HD21 ASN 29 9.32 +/- 0.32 0.117% * 0.0405% (0.14 0.02 8.18) = 0.000% HB3 SER 67 - HD21 ASN 29 10.35 +/- 0.56 0.067% * 0.0584% (0.20 0.02 0.02) = 0.000% HA LEU 68 - HD21 ASN 29 10.41 +/- 0.43 0.061% * 0.0405% (0.14 0.02 0.02) = 0.000% QB SER 103 - HD21 ASN 29 18.14 +/- 2.34 0.003% * 0.2422% (0.81 0.02 0.02) = 0.000% HB THR 41 - HD21 ASN 29 17.21 +/- 0.59 0.003% * 0.1381% (0.46 0.02 0.02) = 0.000% HB3 SER 45 - HD21 ASN 29 14.36 +/- 0.77 0.008% * 0.0405% (0.14 0.02 0.02) = 0.000% HA VAL 39 - HD21 ASN 29 18.45 +/- 0.36 0.002% * 0.1176% (0.40 0.02 0.02) = 0.000% HD2 PRO 17 - HD21 ASN 29 26.96 +/- 0.40 0.000% * 0.2532% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - HD21 ASN 29 34.14 +/- 4.17 0.000% * 0.0730% (0.25 0.02 0.02) = 0.000% QB SER 113 - HD21 ASN 29 41.34 +/- 6.45 0.000% * 0.1079% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.40, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.766, support = 3.92, residual support = 36.7: QB ALA 65 - HD21 ASN 29 4.20 +/- 0.26 94.093% * 97.7940% (0.77 3.92 36.67) = 99.992% kept HG LEU 28 - HD21 ASN 29 7.11 +/- 0.66 4.932% * 0.0887% (0.14 0.02 115.06) = 0.005% HG3 LYS+ 66 - HD21 ASN 29 9.19 +/- 0.46 0.896% * 0.2800% (0.43 0.02 0.02) = 0.003% HB3 LYS+ 58 - HD21 ASN 29 16.90 +/- 0.42 0.023% * 0.5216% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 29 19.40 +/- 0.44 0.010% * 0.5441% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HD21 ASN 29 17.16 +/- 0.50 0.021% * 0.1063% (0.16 0.02 0.02) = 0.000% QB ALA 13 - HD21 ASN 29 18.24 +/- 0.38 0.015% * 0.1434% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 29 19.25 +/- 0.39 0.011% * 0.1962% (0.30 0.02 0.02) = 0.000% QG LYS+ 119 - HD21 ASN 29 55.81 +/-10.09 0.000% * 0.3256% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1144 (9.35, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.98, residual support = 89.1: T HN ASN 29 - HD21 ASN 29 2.90 +/- 0.35 100.000% *100.0000% (0.84 6.98 89.13) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.53, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 9.55, residual support = 102.6: HA2 GLY 64 - HD21 ASN 29 3.67 +/- 0.56 100.000% *100.0000% (0.88 9.55 102.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1148 (7.50, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.846, support = 2.62, residual support = 89.1: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.85 2.62 89.13) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1149 (2.61, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 3.43, residual support = 89.1: O QB ASN 29 - HD22 ASN 29 3.26 +/- 0.02 98.886% * 96.9903% (0.87 3.43 89.13) = 99.997% kept HB3 ASP- 93 - HD22 ASN 29 9.38 +/- 1.96 0.419% * 0.2985% (0.46 0.02 0.02) = 0.001% HE3 LYS+ 32 - HD22 ASN 29 8.16 +/- 0.88 0.513% * 0.1751% (0.27 0.02 9.03) = 0.001% QE LYS+ 99 - HD22 ASN 29 12.20 +/- 2.52 0.090% * 0.5623% (0.87 0.02 0.02) = 0.001% HB3 ASP- 70 - HD22 ASN 29 11.40 +/- 0.99 0.065% * 0.2129% (0.33 0.02 0.02) = 0.000% QB MET 102 - HD22 ASN 29 16.27 +/- 2.59 0.012% * 0.1935% (0.30 0.02 0.02) = 0.000% HB3 TYR 5 - HD22 ASN 29 15.61 +/- 1.25 0.010% * 0.2129% (0.33 0.02 0.02) = 0.000% HB3 HIS 80 - HD22 ASN 29 18.53 +/- 0.41 0.003% * 0.3441% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - HD22 ASN 29 20.65 +/- 1.49 0.002% * 0.4543% (0.70 0.02 0.02) = 0.000% HB3 ASP- 6 - HD22 ASN 29 21.52 +/- 1.12 0.001% * 0.5561% (0.86 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.34, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 3.54, residual support = 52.8: HA ALA 65 - HD22 ASN 29 4.03 +/- 0.78 54.560% * 51.8010% (0.70 3.87 36.67) = 69.147% kept HA ASN 29 - HD22 ASN 29 4.66 +/- 0.43 26.862% * 46.8457% (0.88 2.80 89.13) = 30.787% kept HA SER 95 - HD22 ASN 29 5.85 +/- 1.53 17.619% * 0.1374% (0.36 0.02 0.76) = 0.059% HA LYS+ 66 - HD22 ASN 29 7.91 +/- 1.16 0.835% * 0.3312% (0.87 0.02 0.02) = 0.007% HB2 SER 67 - HD22 ASN 29 11.33 +/- 1.60 0.097% * 0.1758% (0.46 0.02 0.02) = 0.000% HA LYS+ 69 - HD22 ASN 29 15.22 +/- 1.21 0.014% * 0.3224% (0.85 0.02 0.02) = 0.000% HA ASP- 75 - HD22 ASN 29 19.28 +/- 1.17 0.004% * 0.2026% (0.53 0.02 0.02) = 0.000% HA VAL 4 - HD22 ASN 29 16.97 +/- 1.67 0.008% * 0.0585% (0.15 0.02 0.02) = 0.000% HA ASP- 55 - HD22 ASN 29 25.22 +/- 0.32 0.001% * 0.1254% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1151 (7.07, 7.07, 111.26 ppm): 1 diagonal assignment: HD22 ASN 29 - HD22 ASN 29 (0.86) kept Peak 1152 (3.85, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.717, support = 8.1, residual support = 91.5: HA1 GLY 64 - HD22 ASN 29 3.64 +/- 0.49 43.831% * 90.3616% (0.76 8.87 102.58) = 89.093% kept QB SER 95 - HD22 ASN 29 3.59 +/- 1.36 55.483% * 8.7385% (0.36 1.81 0.76) = 10.906% kept HA LEU 31 - HD22 ASN 29 9.93 +/- 0.85 0.328% * 0.0523% (0.20 0.02 8.18) = 0.000% HB3 SER 67 - HD22 ASN 29 10.80 +/- 1.62 0.340% * 0.0362% (0.14 0.02 0.02) = 0.000% QB SER 103 - HD22 ASN 29 17.92 +/- 2.56 0.009% * 0.2302% (0.86 0.02 0.02) = 0.000% HB THR 41 - HD22 ASN 29 17.30 +/- 0.98 0.005% * 0.0966% (0.36 0.02 0.02) = 0.000% HA VAL 39 - HD22 ASN 29 18.70 +/- 0.49 0.004% * 0.0801% (0.30 0.02 0.02) = 0.000% HD2 PRO 17 - HD22 ASN 29 27.33 +/- 0.44 0.000% * 0.2344% (0.87 0.02 0.02) = 0.000% QB SER 113 - HD22 ASN 29 41.17 +/- 6.56 0.000% * 0.1236% (0.46 0.02 0.02) = 0.000% HA1 GLY 108 - HD22 ASN 29 33.96 +/- 4.31 0.000% * 0.0465% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.40, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 4.0, residual support = 36.7: QB ALA 65 - HD22 ASN 29 4.30 +/- 0.38 95.077% * 97.4691% (0.64 4.00 36.67) = 99.990% kept HG LEU 28 - HD22 ASN 29 7.64 +/- 0.63 3.671% * 0.1672% (0.22 0.02 115.06) = 0.007% HG3 LYS+ 66 - HD22 ASN 29 9.60 +/- 0.99 1.161% * 0.2288% (0.30 0.02 0.02) = 0.003% HB3 LYS+ 58 - HD22 ASN 29 17.18 +/- 0.27 0.026% * 0.5975% (0.78 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 29 19.86 +/- 1.03 0.012% * 0.6692% (0.87 0.02 0.02) = 0.000% QG2 THR 10 - HD22 ASN 29 17.41 +/- 0.47 0.024% * 0.1283% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 29 19.54 +/- 0.39 0.012% * 0.1493% (0.20 0.02 0.02) = 0.000% QB ALA 13 - HD22 ASN 29 18.40 +/- 0.58 0.017% * 0.1035% (0.14 0.02 0.02) = 0.000% QG LYS+ 119 - HD22 ASN 29 55.59 +/-10.31 0.000% * 0.4870% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1157 (9.34, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.637, support = 6.3, residual support = 89.1: T HN ASN 29 - HD22 ASN 29 3.78 +/- 0.37 100.000% *100.0000% (0.64 6.30 89.13) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (3.53, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.875, support = 9.38, residual support = 102.6: HA2 GLY 64 - HD22 ASN 29 4.49 +/- 0.55 100.000% *100.0000% (0.87 9.38 102.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.18, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.827, support = 5.06, residual support = 85.2: HN GLY 64 - HD22 ASN 29 5.31 +/- 0.95 37.920% * 69.3087% (0.87 5.81 102.58) = 82.007% kept HN LEU 31 - HD22 ASN 29 7.26 +/- 0.87 16.337% * 26.1764% (0.86 2.22 8.18) = 13.344% kept T HN MET 96 - HD22 ASN 29 5.52 +/- 2.10 42.940% * 3.4562% (0.81 0.31 0.17) = 4.631% T HN LYS+ 99 - HD22 ASN 29 10.09 +/- 1.96 2.763% * 0.2088% (0.76 0.02 0.02) = 0.018% HN GLY 86 - HD22 ASN 29 18.52 +/- 1.52 0.020% * 0.2385% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD22 ASN 29 19.74 +/- 1.70 0.014% * 0.2401% (0.87 0.02 0.02) = 0.000% HN GLY 108 - HD22 ASN 29 33.29 +/- 4.37 0.002% * 0.2088% (0.76 0.02 0.02) = 0.000% T HN TYR 107 - HD22 ASN 29 30.28 +/- 4.01 0.002% * 0.0669% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HD22 ASN 29 50.84 +/- 8.38 0.001% * 0.0536% (0.20 0.02 0.02) = 0.000% HN SER 113 - HD22 ASN 29 44.40 +/- 7.05 0.001% * 0.0421% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 6.39, residual support = 23.1: HB3 ASP- 6 - HN GLY 76 2.87 +/- 0.22 99.992% * 92.7439% (0.15 6.39 23.13) = 100.000% kept HB3 ASP- 70 - HN GLY 76 15.82 +/- 0.30 0.004% * 1.6008% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 76 18.26 +/- 0.61 0.002% * 1.6440% (0.87 0.02 0.02) = 0.000% QB ASN 29 - HN GLY 76 17.68 +/- 0.30 0.002% * 0.3693% (0.19 0.02 0.02) = 0.000% QB MET 102 - HN GLY 76 31.12 +/- 4.01 0.000% * 1.6258% (0.86 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 76 34.26 +/- 5.91 0.000% * 1.0060% (0.53 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLY 76 28.03 +/- 3.69 0.000% * 0.3283% (0.17 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 76 45.50 +/-11.94 0.000% * 0.6819% (0.36 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1164 (9.25, 9.25, 110.90 ppm): 1 diagonal assignment: HN GLY 76 - HN GLY 76 (0.87) kept Peak 1165 (3.92, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 3.55, residual support = 18.3: O HA2 GLY 76 - HN GLY 76 2.91 +/- 0.13 99.970% * 98.0844% (0.87 3.55 18.34) = 100.000% kept HD3 PRO 23 - HN GLY 76 11.73 +/- 0.26 0.024% * 0.5513% (0.87 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 76 17.49 +/- 0.34 0.002% * 0.4222% (0.67 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 76 18.61 +/- 0.33 0.001% * 0.1230% (0.19 0.02 0.02) = 0.000% HA GLU- 36 - HN GLY 76 19.47 +/- 0.20 0.001% * 0.1378% (0.22 0.02 0.02) = 0.000% QA GLY 86 - HN GLY 76 24.27 +/- 0.48 0.000% * 0.4615% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 76 19.26 +/- 0.28 0.001% * 0.0968% (0.15 0.02 0.02) = 0.000% QA GLY 87 - HN GLY 76 25.32 +/- 0.76 0.000% * 0.1230% (0.19 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1166 (4.20, 9.25, 110.90 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 3.48, residual support = 18.3: O HA1 GLY 76 - HN GLY 76 2.37 +/- 0.13 99.984% * 97.3073% (0.87 3.48 18.34) = 100.000% kept HA THR 2 - HN GLY 76 14.66 +/- 0.25 0.002% * 0.5610% (0.87 0.02 0.02) = 0.000% HB THR 2 - HN GLY 76 13.91 +/- 0.89 0.003% * 0.3629% (0.57 0.02 0.02) = 0.000% HA GLU- 3 - HN GLY 76 11.01 +/- 0.22 0.011% * 0.0759% (0.12 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 76 25.62 +/- 1.17 0.000% * 0.3629% (0.57 0.02 0.02) = 0.000% HA THR 85 - HN GLY 76 27.61 +/- 0.17 0.000% * 0.4866% (0.76 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 76 21.60 +/- 0.27 0.000% * 0.0982% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 76 29.89 +/- 2.24 0.000% * 0.3629% (0.57 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 76 24.21 +/- 0.93 0.000% * 0.0982% (0.15 0.02 0.02) = 0.000% HB THR 85 - HN GLY 76 26.76 +/- 0.66 0.000% * 0.1731% (0.27 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 76 59.63 +/-16.34 0.000% * 0.1110% (0.17 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1167 (4.33, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 4.49, residual support = 11.8: O HA ASP- 75 - HN GLY 76 2.35 +/- 0.02 99.979% * 97.8860% (0.87 4.49 11.78) = 100.000% kept HA LYS+ 69 - HN GLY 76 10.56 +/- 0.26 0.012% * 0.3673% (0.73 0.02 0.02) = 0.000% HA ASP- 55 - HN GLY 76 11.68 +/- 0.22 0.007% * 0.3814% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - HN GLY 76 18.56 +/- 0.30 0.000% * 0.3360% (0.67 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 76 18.65 +/- 0.31 0.000% * 0.3020% (0.60 0.02 0.02) = 0.000% HA VAL 82 - HN GLY 76 18.87 +/- 0.20 0.000% * 0.1971% (0.39 0.02 0.02) = 0.000% HA SER 95 - HN GLY 76 22.93 +/- 0.54 0.000% * 0.3944% (0.78 0.02 0.02) = 0.000% HA ALA 65 - HN GLY 76 20.43 +/- 0.30 0.000% * 0.1357% (0.27 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1168 (0.80, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 7.95, residual support = 28.2: QD2 LEU 7 - HN GLY 76 2.94 +/- 0.45 99.854% * 99.3368% (0.73 7.95 28.24) = 100.000% kept QD2 LEU 28 - HN GLY 76 10.97 +/- 0.50 0.054% * 0.2683% (0.78 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLY 76 11.09 +/- 0.59 0.055% * 0.2173% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 76 11.58 +/- 0.16 0.037% * 0.1776% (0.52 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1169 (7.60, 9.25, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 6.26, residual support = 36.1: T HN TYR 77 - HN GLY 76 2.59 +/- 0.02 96.714% * 99.1988% (0.87 6.26 36.07) = 99.990% kept T HN ASP- 75 - HN GLY 76 4.56 +/- 0.06 3.282% * 0.2996% (0.83 0.02 11.78) = 0.010% HE21 GLN 56 - HN GLY 76 15.48 +/- 1.50 0.003% * 0.2645% (0.73 0.02 0.02) = 0.000% HN PHE 16 - HN GLY 76 18.01 +/- 0.30 0.001% * 0.0705% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HN GLY 76 23.34 +/- 0.69 0.000% * 0.1666% (0.46 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1170 (5.15, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 5.11, residual support = 28.2: HA LEU 7 - HN GLY 76 3.86 +/- 0.15 99.718% * 99.6064% (0.83 5.11 28.24) = 99.999% kept HA PHE 51 - HN GLY 76 10.43 +/- 0.14 0.265% * 0.3300% (0.70 0.02 0.02) = 0.001% HA THR 11 - HN GLY 76 16.55 +/- 0.12 0.016% * 0.0636% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 3.55, residual support = 36.1: QB TYR 77 - HN GLY 76 4.09 +/- 0.04 90.926% * 98.7885% (0.87 3.55 36.07) = 99.961% kept HA ARG+ 74 - HN GLY 76 6.46 +/- 0.11 5.898% * 0.2936% (0.46 0.02 3.09) = 0.019% HD2 ARG+ 74 - HN GLY 76 7.61 +/- 0.99 3.095% * 0.5568% (0.87 0.02 3.09) = 0.019% HB2 HIS 80 - HN GLY 76 13.16 +/- 0.08 0.082% * 0.3610% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1172 (2.78, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.78, residual support = 23.1: HB2 ASP- 6 - HN GLY 76 4.40 +/- 0.23 99.982% * 99.4155% (0.87 4.78 23.13) = 100.000% kept QB ASN 88 - HN GLY 76 20.46 +/- 0.60 0.010% * 0.4118% (0.86 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLY 76 21.42 +/- 0.26 0.008% * 0.1727% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1173 (4.48, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.608, support = 0.0195, residual support = 0.0195: HA THR 62 - HN GLY 76 18.48 +/- 0.52 41.273% * 16.8170% (0.57 0.02 0.02) = 44.274% kept HA ALA 13 - HN GLY 76 22.40 +/- 0.17 12.927% * 23.9974% (0.81 0.02 0.02) = 19.788% kept HA ASP- 44 - HN GLY 76 23.08 +/- 0.38 10.869% * 25.0880% (0.84 0.02 0.02) = 17.394% kept HA THR 14 - HN GLY 76 20.53 +/- 0.31 21.874% * 8.0236% (0.27 0.02 0.02) = 11.195% kept HA ASP- 90 - HN GLY 76 25.48 +/- 1.18 6.256% * 12.6537% (0.43 0.02 0.02) = 5.050% kept HA MET 96 - HN GLY 76 25.83 +/- 0.99 5.624% * 4.5527% (0.15 0.02 0.02) = 1.633% HA MET 102 - HN GLY 76 34.83 +/- 3.82 1.177% * 8.8675% (0.30 0.02 0.02) = 0.666% Distance limit 5.50 A violated in 20 structures by 10.61 A, eliminated. Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.852, support = 4.68, residual support = 28.2: HG LEU 7 - HN GLY 76 5.19 +/- 0.60 70.747% * 44.5564% (0.84 4.45 28.24) = 70.185% kept HB2 LEU 7 - HN GLY 76 6.24 +/- 0.25 24.693% * 54.2224% (0.87 5.24 28.24) = 29.812% kept HB VAL 73 - HN GLY 76 8.59 +/- 0.29 3.673% * 0.0363% (0.15 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN GLY 76 11.67 +/- 0.19 0.594% * 0.0303% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN GLY 76 14.44 +/- 0.37 0.163% * 0.0779% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLY 76 16.87 +/- 0.45 0.064% * 0.0640% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN GLY 76 19.16 +/- 0.88 0.031% * 0.1175% (0.49 0.02 0.02) = 0.000% QD LYS+ 92 - HN GLY 76 23.17 +/- 2.73 0.013% * 0.1507% (0.63 0.02 0.02) = 0.000% QD LYS+ 99 - HN GLY 76 27.40 +/- 3.34 0.005% * 0.1733% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLY 76 21.31 +/- 1.16 0.016% * 0.0411% (0.17 0.02 0.02) = 0.000% QD LYS+ 119 - HN GLY 76 59.88 +/-17.85 0.000% * 0.1800% (0.76 0.02 0.02) = 0.000% QB LYS+ 118 - HN GLY 76 56.74 +/-16.09 0.000% * 0.1915% (0.81 0.02 0.02) = 0.000% QD LYS+ 120 - HN GLY 76 62.50 +/-18.44 0.000% * 0.1586% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1176 (6.92, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.78, residual support = 36.1: QD TYR 77 - HN GLY 76 5.00 +/- 0.07 92.399% * 98.3963% (0.57 3.79 36.07) = 99.947% kept QD TYR 22 - HN GLY 76 7.65 +/- 0.30 7.433% * 0.6434% (0.70 0.02 0.02) = 0.053% HN GLY 59 - HN GLY 76 14.47 +/- 0.22 0.158% * 0.2003% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLY 76 23.41 +/- 0.99 0.009% * 0.7600% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1177 (6.72, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 4.85, residual support = 9.81: QD TYR 5 - HN GLY 76 5.52 +/- 0.14 98.008% * 99.5893% (0.84 4.85 9.81) = 99.992% kept QD PHE 51 - HN GLY 76 10.59 +/- 0.13 1.992% * 0.4107% (0.84 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 5 structures by 0.06 A, kept. Peak 1178 (8.20, 8.18, 110.89 ppm): 2 diagonal assignments: HN GLY 86 - HN GLY 86 (0.63) kept HN GLY 64 - HN GLY 64 (0.24) kept Peak 1180 (8.64, 8.18, 110.89 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 5.77, residual support = 46.9: T HN THR 85 - HN GLY 86 2.49 +/- 0.20 90.237% * 99.0125% (0.81 5.77 46.86) = 99.980% kept T HN VAL 84 - HN GLY 86 3.75 +/- 0.22 9.469% * 0.1843% (0.44 0.02 8.08) = 0.020% HN VAL 82 - HN GLY 86 8.23 +/- 0.23 0.076% * 0.2163% (0.51 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 64 7.14 +/- 0.55 0.206% * 0.0395% (0.09 0.02 0.02) = 0.000% HN VAL 82 - HN GLY 64 12.73 +/- 0.57 0.005% * 0.0833% (0.20 0.02 0.02) = 0.000% T HN THR 85 - HN GLY 64 15.64 +/- 0.63 0.002% * 0.1323% (0.31 0.02 0.02) = 0.000% T HN VAL 84 - HN GLY 64 14.06 +/- 0.65 0.003% * 0.0710% (0.17 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 15.65 +/- 0.43 0.002% * 0.1025% (0.24 0.02 0.02) = 0.000% HN MET 1 - HN GLY 64 24.66 +/- 2.46 0.000% * 0.0440% (0.10 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 37.74 +/- 2.64 0.000% * 0.1143% (0.27 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.51, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 4.86, residual support = 18.1: HB3 ASP- 63 - HN GLY 64 3.74 +/- 0.71 93.259% * 96.5992% (0.37 4.86 18.15) = 99.984% kept QB MET 96 - HN GLY 64 7.30 +/- 1.14 6.347% * 0.1953% (0.18 0.02 0.02) = 0.014% HB3 ASP- 30 - HN GLY 64 9.96 +/- 0.52 0.335% * 0.4013% (0.38 0.02 0.02) = 0.001% QB MET 96 - HN GLY 86 17.11 +/- 1.47 0.021% * 0.5071% (0.47 0.02 0.02) = 0.000% HB3 ASP- 30 - HN GLY 86 19.87 +/- 0.44 0.006% * 1.0418% (0.98 0.02 0.02) = 0.000% HB3 ASP- 63 - HN GLY 86 19.69 +/- 0.58 0.006% * 1.0326% (0.97 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 86 15.85 +/- 0.47 0.025% * 0.1608% (0.15 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 64 23.77 +/- 0.61 0.002% * 0.0619% (0.06 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 3.6, residual support = 19.3: O HA2 GLY 64 - HN GLY 64 2.59 +/- 0.25 99.999% * 98.5793% (0.37 3.60 19.27) = 100.000% kept HA2 GLY 64 - HN GLY 86 18.09 +/- 1.02 0.001% * 1.4207% (0.96 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1183 (2.92, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.375, support = 4.86, residual support = 18.1: HB2 ASP- 63 - HN GLY 64 3.49 +/- 0.86 98.791% * 91.3094% (0.37 4.86 18.15) = 99.995% kept HB2 ASP- 30 - HN GLY 64 8.51 +/- 0.51 0.735% * 0.3759% (0.37 0.02 0.02) = 0.003% HB2 ASP- 70 - HN GLY 64 10.02 +/- 0.74 0.243% * 0.3759% (0.37 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN GLY 64 14.51 +/- 1.61 0.079% * 0.2285% (0.23 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 64 14.04 +/- 1.43 0.076% * 0.1048% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 86 17.44 +/- 1.26 0.012% * 0.5933% (0.59 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLY 86 19.80 +/- 0.43 0.006% * 0.9761% (0.97 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 86 20.12 +/- 0.41 0.005% * 0.9441% (0.94 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLY 86 20.55 +/- 0.71 0.004% * 0.9761% (0.97 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 64 17.17 +/- 1.48 0.010% * 0.3478% (0.35 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 86 17.45 +/- 0.96 0.012% * 0.2720% (0.27 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 64 15.74 +/- 0.83 0.021% * 0.1048% (0.10 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLY 86 26.91 +/- 0.47 0.001% * 0.9761% (0.97 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 86 29.39 +/- 0.50 0.001% * 0.9030% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 86 24.40 +/- 0.59 0.002% * 0.2720% (0.27 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 86 28.45 +/- 0.92 0.001% * 0.6328% (0.63 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 64 24.09 +/- 0.71 0.002% * 0.2437% (0.24 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 64 26.44 +/- 0.60 0.001% * 0.3636% (0.36 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1184 (1.23, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 5.22, residual support = 46.9: QG2 THR 85 - HN GLY 86 2.89 +/- 0.43 91.550% * 99.0367% (0.90 5.22 46.86) = 99.991% kept HB3 LEU 61 - HN GLY 64 4.62 +/- 0.80 8.252% * 0.1024% (0.24 0.02 0.02) = 0.009% QG2 THR 10 - HN GLY 86 12.20 +/- 0.27 0.024% * 0.2427% (0.58 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 64 8.97 +/- 0.55 0.146% * 0.0313% (0.07 0.02 0.02) = 0.000% QG2 THR 85 - HN GLY 64 14.78 +/- 0.82 0.014% * 0.1461% (0.35 0.02 0.02) = 0.000% HB3 LEU 61 - HN GLY 86 17.78 +/- 0.73 0.003% * 0.2659% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 14.83 +/- 0.64 0.007% * 0.0935% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 86 16.24 +/- 0.97 0.004% * 0.0813% (0.19 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1187 (0.84, 8.18, 110.89 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 4.15, residual support = 8.07: QG1 VAL 84 - HN GLY 86 4.32 +/- 0.20 50.905% * 46.3144% (0.90 4.12 8.08) = 65.021% kept QG2 VAL 84 - HN GLY 86 4.87 +/- 0.11 24.732% * 51.1546% (0.97 4.23 8.08) = 34.893% kept QG2 VAL 39 - HN GLY 86 5.80 +/- 0.32 9.151% * 0.2353% (0.94 0.02 0.02) = 0.059% HG LEU 71 - HN GLY 64 6.33 +/- 0.83 7.060% * 0.0842% (0.34 0.02 0.02) = 0.016% QD2 LEU 61 - HN GLY 64 6.52 +/- 0.65 5.067% * 0.0209% (0.08 0.02 0.02) = 0.003% QG2 ILE 79 - HN GLY 64 9.22 +/- 0.58 0.573% * 0.0920% (0.37 0.02 0.02) = 0.001% QD1 LEU 68 - HN GLY 64 8.75 +/- 0.71 0.820% * 0.0570% (0.23 0.02 0.02) = 0.001% QG2 VAL 84 - HN GLY 64 9.93 +/- 0.47 0.363% * 0.0931% (0.37 0.02 0.02) = 0.001% QG2 ILE 9 - HN GLY 86 12.01 +/- 0.28 0.112% * 0.2306% (0.92 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 86 12.75 +/- 0.20 0.077% * 0.2390% (0.96 0.02 0.02) = 0.001% QG1 VAL 84 - HN GLY 64 10.93 +/- 0.55 0.208% * 0.0867% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 86 12.20 +/- 0.27 0.102% * 0.1713% (0.69 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 86 12.68 +/- 0.61 0.086% * 0.1283% (0.51 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 64 12.17 +/- 0.58 0.106% * 0.0815% (0.33 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 86 14.21 +/- 0.23 0.040% * 0.2115% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 64 9.96 +/- 0.66 0.359% * 0.0234% (0.09 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 64 13.34 +/- 0.51 0.061% * 0.0888% (0.36 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 64 13.81 +/- 0.50 0.049% * 0.0906% (0.36 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 64 14.37 +/- 1.42 0.047% * 0.0494% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 14.83 +/- 0.64 0.032% * 0.0660% (0.26 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLY 86 15.02 +/- 0.79 0.030% * 0.0543% (0.22 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLY 86 18.61 +/- 0.36 0.008% * 0.1479% (0.59 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 86 22.70 +/- 0.46 0.002% * 0.2186% (0.87 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 86 18.40 +/- 0.32 0.009% * 0.0608% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.39, 8.18, 110.89 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 3.27, residual support = 135.0: HG LEU 28 - HN GLY 64 4.12 +/- 0.58 57.068% * 65.5277% (0.26 3.27 166.19) = 76.718% kept QB ALA 65 - HN GLY 64 4.38 +/- 0.27 42.686% * 26.5835% (0.10 3.28 32.06) = 23.280% kept HB3 LYS+ 58 - HN GLY 64 12.46 +/- 0.72 0.069% * 0.4885% (0.31 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 86 12.20 +/- 0.27 0.079% * 0.3212% (0.21 0.02 0.02) = 0.001% HG LEU 28 - HN GLY 86 17.15 +/- 1.32 0.011% * 1.0406% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 64 16.51 +/- 0.91 0.013% * 0.4459% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 86 20.13 +/- 0.46 0.004% * 1.2683% (0.82 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 64 13.99 +/- 0.78 0.034% * 0.1455% (0.09 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 86 18.12 +/- 0.56 0.007% * 0.4212% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 14.83 +/- 0.64 0.024% * 0.1237% (0.08 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 86 20.24 +/- 0.34 0.004% * 0.3777% (0.24 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 86 27.46 +/- 0.43 0.001% * 1.1577% (0.75 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 86 57.30 +/-10.14 0.000% * 1.5149% (0.98 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 64 58.14 +/-11.08 0.000% * 0.5835% (0.38 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.51, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 6.51, residual support = 166.2: QD1 LEU 28 - HN GLY 64 2.29 +/- 0.52 99.997% * 99.2083% (0.36 6.51 166.19) = 100.000% kept QD1 LEU 28 - HN GLY 86 14.43 +/- 0.89 0.003% * 0.7917% (0.94 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1191 (7.99, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.355, support = 5.83, residual support = 32.1: T HN ALA 65 - HN GLY 64 3.38 +/- 0.32 99.349% * 96.9850% (0.36 5.83 32.06) = 99.997% kept HD21 ASN 12 - HN GLY 86 8.17 +/- 0.47 0.623% * 0.5169% (0.55 0.02 0.02) = 0.003% HN ALA 24 - HN GLY 64 14.69 +/- 0.74 0.017% * 0.2415% (0.26 0.02 0.02) = 0.000% T HN ALA 65 - HN GLY 86 20.61 +/- 0.56 0.002% * 0.8636% (0.92 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 64 17.52 +/- 0.72 0.007% * 0.1991% (0.21 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 86 27.70 +/- 0.37 0.000% * 0.6271% (0.67 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 86 37.05 +/- 9.36 0.000% * 0.4093% (0.44 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 64 38.48 +/- 5.13 0.000% * 0.1576% (0.17 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.96, residual support = 182.6: O T HE22 GLN 49 - HE21 GLN 49 1.73 +/- 0.00 100.000% *100.0000% (0.78 2.96 182.58) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.04, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.769, support = 4.57, residual support = 182.6: O HG3 GLN 49 - HE21 GLN 49 2.68 +/- 0.43 97.291% * 96.9165% (0.77 4.57 182.58) = 99.994% kept HG3 GLU- 60 - HE21 GLN 49 5.53 +/- 0.78 2.600% * 0.2009% (0.36 0.02 7.13) = 0.006% HB ILE 79 - HE21 GLN 49 11.60 +/- 0.52 0.032% * 0.3589% (0.65 0.02 3.93) = 0.000% QB MET 18 - HE21 GLN 49 14.75 +/- 0.79 0.008% * 0.4137% (0.75 0.02 0.02) = 0.000% HG3 MET 46 - HE21 GLN 49 12.78 +/- 1.15 0.022% * 0.1246% (0.23 0.02 0.02) = 0.000% HB2 GLN 56 - HE21 GLN 49 10.89 +/- 0.54 0.028% * 0.0887% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 49 13.52 +/- 0.41 0.010% * 0.0785% (0.14 0.02 0.02) = 0.000% QG MET 96 - HE21 GLN 49 18.25 +/- 1.24 0.002% * 0.4482% (0.81 0.02 0.02) = 0.000% HB VAL 97 - HE21 GLN 49 19.71 +/- 1.88 0.001% * 0.4442% (0.81 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 49 16.42 +/- 0.85 0.004% * 0.0785% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HE21 GLN 49 21.59 +/- 2.43 0.001% * 0.3589% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE21 GLN 49 18.77 +/- 0.64 0.002% * 0.0998% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HE21 GLN 49 57.14 +/-10.48 0.000% * 0.3887% (0.70 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.14, residual support = 182.6: O HG2 GLN 49 - HE21 GLN 49 2.63 +/- 0.41 99.944% * 98.5092% (0.73 4.14 182.58) = 100.000% kept HG2 MET 46 - HE21 GLN 49 11.29 +/- 0.90 0.041% * 0.4598% (0.70 0.02 0.02) = 0.000% QG GLU- 94 - HE21 GLN 49 13.39 +/- 1.43 0.012% * 0.5195% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HE21 GLN 49 17.89 +/- 0.84 0.002% * 0.1474% (0.23 0.02 0.02) = 0.000% HG2 PRO 23 - HE21 GLN 49 22.55 +/- 0.34 0.000% * 0.3641% (0.56 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.71, 7.44, 110.47 ppm): 6 chemical-shift based assignments, quality = 0.812, support = 2.0, residual support = 43.1: QD1 LEU 57 - HE21 GLN 49 3.35 +/- 0.52 92.356% * 96.0954% (0.81 2.00 43.12) = 99.942% kept QG1 VAL 82 - HE21 GLN 49 6.09 +/- 0.86 5.698% * 0.6978% (0.59 0.02 2.95) = 0.045% QD1 ILE 79 - HE21 GLN 49 7.75 +/- 0.24 0.781% * 0.9610% (0.81 0.02 3.93) = 0.008% QG2 THR 10 - HE21 GLN 49 8.04 +/- 0.85 1.074% * 0.3261% (0.28 0.02 0.02) = 0.004% QG2 VAL 73 - HE21 GLN 49 11.12 +/- 0.40 0.089% * 0.9588% (0.81 0.02 0.02) = 0.001% QG2 VAL 4 - HE21 GLN 49 20.51 +/- 0.32 0.002% * 0.9610% (0.81 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1197 (0.14, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.558, support = 5.1, residual support = 43.1: QD2 LEU 57 - HE21 GLN 49 3.03 +/- 0.42 100.000% *100.0000% (0.56 5.10 43.12) = 100.000% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1198 (7.43, 7.44, 110.47 ppm): 1 diagonal assignment: HE21 GLN 49 - HE21 GLN 49 (0.78) kept Peak 1199 (1.61, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.621, support = 4.78, residual support = 182.5: HB3 GLN 49 - HE21 GLN 49 4.11 +/- 0.41 78.715% * 97.3813% (0.62 4.79 182.58) = 99.962% kept HB2 LEU 57 - HE21 GLN 49 6.53 +/- 0.50 6.249% * 0.1816% (0.28 0.02 43.12) = 0.015% HG2 ARG+ 47 - HE21 GLN 49 6.44 +/- 0.70 7.215% * 0.1186% (0.18 0.02 0.02) = 0.011% HB3 LYS+ 58 - HE21 GLN 49 7.44 +/- 0.63 3.064% * 0.1655% (0.25 0.02 0.02) = 0.007% HB2 ARG+ 47 - HE21 GLN 49 7.01 +/- 0.80 3.782% * 0.0822% (0.13 0.02 0.02) = 0.004% QD LYS+ 58 - HE21 GLN 49 9.19 +/- 0.70 0.818% * 0.1054% (0.16 0.02 0.02) = 0.001% QD LYS+ 66 - HE21 GLN 49 13.49 +/- 0.54 0.073% * 0.4264% (0.65 0.02 0.02) = 0.000% HB VAL 73 - HE21 GLN 49 13.97 +/- 0.39 0.057% * 0.2802% (0.43 0.02 0.02) = 0.000% HB3 LEU 37 - HE21 GLN 49 21.00 +/- 1.03 0.005% * 0.5220% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 34 - HE21 GLN 49 19.01 +/- 0.66 0.008% * 0.1816% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HE21 GLN 49 18.75 +/- 0.63 0.009% * 0.1481% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE21 GLN 49 20.77 +/- 0.62 0.005% * 0.2592% (0.40 0.02 0.02) = 0.000% QB ARG+ 115 - HE21 GLN 49 53.36 +/-10.37 0.000% * 0.1481% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.87, 7.44, 110.47 ppm): 12 chemical-shift based assignments, quality = 0.768, support = 2.14, residual support = 7.12: QB GLU- 60 - HE21 GLN 49 3.58 +/- 0.76 86.909% * 93.8196% (0.77 2.15 7.13) = 99.891% kept QB GLU- 89 - HE21 GLN 49 5.90 +/- 1.05 10.736% * 0.7397% (0.65 0.02 0.02) = 0.097% HB VAL 82 - HE21 GLN 49 8.89 +/- 0.94 1.482% * 0.3151% (0.28 0.02 2.95) = 0.006% HB2 LYS+ 58 - HE21 GLN 49 8.52 +/- 0.76 0.615% * 0.6708% (0.59 0.02 0.02) = 0.005% QB LYS+ 32 - HE21 GLN 49 11.12 +/- 0.46 0.167% * 0.3151% (0.28 0.02 0.02) = 0.001% HB VAL 39 - HE21 GLN 49 14.19 +/- 1.07 0.053% * 0.8013% (0.70 0.02 0.02) = 0.001% HG3 PRO 17 - HE21 GLN 49 16.95 +/- 0.90 0.017% * 0.3467% (0.30 0.02 0.02) = 0.000% QB GLU- 98 - HE21 GLN 49 20.21 +/- 2.14 0.006% * 0.8915% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 69 - HE21 GLN 49 20.22 +/- 0.41 0.004% * 0.8915% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 49 18.19 +/- 0.55 0.008% * 0.1250% (0.11 0.02 0.02) = 0.000% HG3 GLU- 3 - HE21 GLN 49 22.56 +/- 0.38 0.002% * 0.4860% (0.43 0.02 0.02) = 0.000% QB GLU- 101 - HE21 GLN 49 25.12 +/- 3.28 0.002% * 0.5976% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.37, 7.44, 110.47 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 2.29, residual support = 7.13: HG2 GLU- 60 - HE21 GLN 49 4.26 +/- 1.01 99.802% * 99.4422% (0.25 2.29 7.13) = 99.999% kept HB3 ASP- 55 - HE21 GLN 49 13.64 +/- 0.49 0.198% * 0.5578% (0.16 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.96, residual support = 182.6: O HE21 GLN 49 - HE22 GLN 49 1.73 +/- 0.00 100.000% * 98.9571% (0.88 2.96 182.58) = 100.000% kept HN MET 26 - HE22 GLN 49 20.92 +/- 0.75 0.000% * 0.4135% (0.54 0.02 0.02) = 0.000% HZ2 TRP 117 - HE22 GLN 49 67.02 +/-12.71 0.000% * 0.6294% (0.83 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1206 (2.03, 6.64, 110.46 ppm): 14 chemical-shift based assignments, quality = 0.827, support = 4.57, residual support = 182.6: O HG3 GLN 49 - HE22 GLN 49 3.63 +/- 0.29 97.014% * 96.7045% (0.83 4.57 182.58) = 99.993% kept HG3 GLU- 60 - HE22 GLN 49 6.82 +/- 0.71 2.575% * 0.2231% (0.44 0.02 7.13) = 0.006% HB ILE 79 - HE22 GLN 49 12.05 +/- 0.51 0.080% * 0.3828% (0.75 0.02 3.93) = 0.000% HB2 GLN 56 - HE22 GLN 49 10.67 +/- 0.75 0.183% * 0.0803% (0.16 0.02 0.02) = 0.000% QB MET 18 - HE22 GLN 49 14.67 +/- 0.60 0.025% * 0.4335% (0.85 0.02 0.02) = 0.000% HG3 MET 46 - HE22 GLN 49 13.22 +/- 1.22 0.050% * 0.1414% (0.28 0.02 0.02) = 0.000% QG MET 96 - HE22 GLN 49 19.34 +/- 1.27 0.005% * 0.4572% (0.89 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 49 14.52 +/- 0.69 0.026% * 0.0707% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HE22 GLN 49 20.87 +/- 1.92 0.003% * 0.4572% (0.89 0.02 0.02) = 0.000% HB ILE 9 - HE22 GLN 49 15.32 +/- 0.60 0.019% * 0.0707% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HE22 GLN 49 22.52 +/- 2.60 0.003% * 0.3828% (0.75 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 49 16.65 +/- 0.82 0.012% * 0.0707% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE22 GLN 49 19.36 +/- 0.65 0.005% * 0.1143% (0.22 0.02 0.02) = 0.000% HB VAL 114 - HE22 GLN 49 57.71 +/-10.66 0.000% * 0.4110% (0.80 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1207 (6.63, 6.64, 110.46 ppm): 1 diagonal assignment: HE22 GLN 49 - HE22 GLN 49 (0.86) kept Peak 1208 (2.23, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.748, support = 4.13, residual support = 182.5: O HG2 GLN 49 - HE22 GLN 49 3.64 +/- 0.10 79.023% * 98.3555% (0.75 4.13 182.58) = 99.979% kept HB2 GLN 49 - HE22 GLN 49 4.65 +/- 0.52 20.870% * 0.0771% (0.12 0.02 182.58) = 0.021% HG2 MET 46 - HE22 GLN 49 11.67 +/- 0.97 0.077% * 0.5261% (0.83 0.02 0.02) = 0.001% QG GLU- 94 - HE22 GLN 49 14.44 +/- 1.31 0.025% * 0.5687% (0.89 0.02 0.02) = 0.000% HG3 GLU- 36 - HE22 GLN 49 18.34 +/- 0.82 0.005% * 0.1269% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HE22 GLN 49 23.47 +/- 0.68 0.001% * 0.3457% (0.54 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1209 (0.14, 6.64, 110.46 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.26, residual support = 43.1: QD2 LEU 57 - HE22 GLN 49 3.05 +/- 0.50 100.000% *100.0000% (0.68 5.26 43.12) = 100.000% kept Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 2.0, residual support = 43.1: QD1 LEU 57 - HE22 GLN 49 2.98 +/- 0.76 94.777% * 95.8639% (0.85 2.00 43.12) = 99.953% kept QG1 VAL 82 - HE22 GLN 49 5.95 +/- 0.79 3.879% * 0.9089% (0.80 0.02 2.95) = 0.039% QD1 ILE 79 - HE22 GLN 49 8.38 +/- 0.40 0.434% * 0.9586% (0.85 0.02 3.93) = 0.005% QG2 THR 10 - HE22 GLN 49 7.62 +/- 0.64 0.857% * 0.3320% (0.29 0.02 0.02) = 0.003% QG2 VAL 73 - HE22 GLN 49 11.82 +/- 0.62 0.052% * 0.9780% (0.86 0.02 0.02) = 0.001% QG2 VAL 4 - HE22 GLN 49 21.14 +/- 0.61 0.002% * 0.9586% (0.85 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1211 (1.60, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.893, support = 4.78, residual support = 182.4: HB3 GLN 49 - HE22 GLN 49 4.38 +/- 0.57 75.525% * 97.7745% (0.89 4.79 182.58) = 99.915% kept HB2 LEU 57 - HE22 GLN 49 6.11 +/- 0.67 13.924% * 0.2974% (0.65 0.02 43.12) = 0.056% HG2 ARG+ 47 - HE22 GLN 49 7.06 +/- 0.80 6.421% * 0.2318% (0.51 0.02 0.02) = 0.020% HB3 LYS+ 58 - HE22 GLN 49 8.12 +/- 0.85 2.969% * 0.1467% (0.32 0.02 0.02) = 0.006% QD LYS+ 58 - HE22 GLN 49 9.66 +/- 1.01 1.020% * 0.2154% (0.47 0.02 0.02) = 0.003% QD LYS+ 66 - HE22 GLN 49 14.68 +/- 0.73 0.061% * 0.4095% (0.90 0.02 0.02) = 0.000% HB VAL 73 - HE22 GLN 49 14.96 +/- 0.76 0.053% * 0.0810% (0.18 0.02 0.02) = 0.000% HB3 LEU 37 - HE22 GLN 49 21.33 +/- 0.92 0.006% * 0.3673% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 34 - HE22 GLN 49 18.34 +/- 0.91 0.015% * 0.1397% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE22 GLN 49 21.61 +/- 0.66 0.006% * 0.0717% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HE22 GLN 49 53.84 +/-10.53 0.000% * 0.2649% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.88, 6.64, 110.46 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 0.847, residual support = 7.01: QB GLU- 60 - HE22 GLN 49 4.77 +/- 0.52 57.474% * 84.7365% (0.78 0.86 7.13) = 98.350% kept QB GLU- 89 - HE22 GLN 49 5.52 +/- 1.55 38.405% * 2.0341% (0.80 0.02 0.02) = 1.578% HB2 LYS+ 58 - HE22 GLN 49 9.27 +/- 0.88 1.326% * 1.3757% (0.54 0.02 0.02) = 0.037% HB VAL 82 - HE22 GLN 49 8.59 +/- 0.79 2.359% * 0.5656% (0.22 0.02 2.95) = 0.027% HB VAL 39 - HE22 GLN 49 14.34 +/- 1.10 0.090% * 2.1455% (0.85 0.02 0.02) = 0.004% QB LYS+ 32 - HE22 GLN 49 11.88 +/- 0.48 0.267% * 0.5656% (0.22 0.02 0.02) = 0.003% HG3 PRO 17 - HE22 GLN 49 16.39 +/- 0.61 0.040% * 0.6306% (0.25 0.02 0.02) = 0.001% QB GLU- 98 - HE22 GLN 49 21.23 +/- 2.23 0.009% * 2.2630% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 69 - HE22 GLN 49 21.34 +/- 0.81 0.008% * 2.0341% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE22 GLN 49 19.07 +/- 0.63 0.015% * 0.4488% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HE22 GLN 49 23.45 +/- 0.82 0.004% * 1.4672% (0.58 0.02 0.02) = 0.000% QB GLU- 101 - HE22 GLN 49 26.00 +/- 3.39 0.003% * 1.7333% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.42, 8.18, 110.29 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 4.34, residual support = 20.0: O HA TYR 107 - HN GLY 108 2.55 +/- 0.40 99.994% * 97.9798% (0.86 4.34 20.03) = 100.000% kept HA SER 103 - HN GLY 108 15.80 +/- 0.79 0.004% * 0.4529% (0.86 0.02 0.02) = 0.000% HA SER 113 - HN GLY 108 16.39 +/- 0.70 0.002% * 0.4439% (0.85 0.02 0.02) = 0.000% HB THR 42 - HN GLY 108 30.03 +/- 7.51 0.000% * 0.4062% (0.77 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLY 108 46.00 +/- 6.62 0.000% * 0.2747% (0.52 0.02 0.02) = 0.000% HA TYR 77 - HN GLY 108 45.48 +/- 8.65 0.000% * 0.1862% (0.35 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 108 50.96 +/- 8.27 0.000% * 0.2564% (0.49 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1221 (8.18, 8.18, 110.29 ppm): 1 diagonal assignment: HN GLY 108 - HN GLY 108 (0.80) kept Peak 1229 (4.80, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.74, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLY 108 41.78 +/- 7.33 46.186% * 85.0687% (0.86 0.02 0.02) = 83.021% kept HA ASN 12 - HN GLY 108 41.36 +/-10.69 53.814% * 14.9313% (0.15 0.02 0.02) = 16.979% kept Distance limit 4.82 A violated in 20 structures by 31.84 A, eliminated. Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 5.63, residual support = 43.9: T HN ALA 13 - HN THR 14 2.39 +/- 0.18 100.000% * 99.2424% (0.86 5.63 43.87) = 100.000% kept HN SER 95 - HN THR 14 23.31 +/- 0.81 0.000% * 0.3581% (0.88 0.02 0.02) = 0.000% T HN ARG+ 110 - HN THR 14 41.90 +/-12.72 0.000% * 0.2216% (0.54 0.02 0.02) = 0.000% HN GLU- 98 - HN THR 14 26.62 +/- 2.10 0.000% * 0.1778% (0.44 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1232 (7.32, 7.32, 110.15 ppm): 1 diagonal assignment: HN THR 14 - HN THR 14 (0.89) kept Peak 1233 (1.42, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.874, support = 5.28, residual support = 43.8: QB ALA 13 - HN THR 14 2.93 +/- 0.06 97.682% * 90.9812% (0.88 5.29 43.87) = 99.813% kept QG2 THR 10 - HN THR 14 5.50 +/- 0.08 2.229% * 7.4629% (0.14 2.81 2.81) = 0.187% HG13 ILE 9 - HN THR 14 10.33 +/- 0.21 0.051% * 0.1316% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN THR 14 11.04 +/- 0.30 0.034% * 0.0975% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 14 17.95 +/- 0.28 0.002% * 0.3415% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN THR 14 18.80 +/- 0.88 0.001% * 0.3507% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN THR 14 21.82 +/- 0.39 0.001% * 0.2268% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN THR 14 25.24 +/- 0.35 0.000% * 0.3384% (0.86 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN THR 14 22.72 +/- 0.39 0.000% * 0.0694% (0.18 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1234 (4.50, 7.32, 110.15 ppm): 10 chemical-shift based assignments, quality = 0.805, support = 3.93, residual support = 41.4: O HA THR 14 - HN THR 14 2.95 +/- 0.00 69.681% * 36.1012% (0.88 3.71 43.81) = 78.348% kept O HA ALA 13 - HN THR 14 3.54 +/- 0.02 23.330% * 15.6494% (0.37 3.83 43.87) = 11.371% kept HB THR 11 - HN THR 14 4.33 +/- 0.11 6.967% * 47.3775% (0.75 5.71 20.63) = 10.281% kept HA THR 41 - HN THR 14 12.03 +/- 0.24 0.015% * 0.0817% (0.37 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 14 15.42 +/- 0.49 0.003% * 0.1724% (0.78 0.02 0.02) = 0.000% HA THR 62 - HN THR 14 18.82 +/- 0.71 0.001% * 0.1444% (0.65 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 14 20.02 +/- 0.83 0.001% * 0.1881% (0.85 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 14 18.17 +/- 0.23 0.001% * 0.0269% (0.12 0.02 0.02) = 0.000% HA MET 96 - HN THR 14 25.93 +/- 1.52 0.000% * 0.1970% (0.89 0.02 0.02) = 0.000% HA PRO 23 - HN THR 14 23.36 +/- 0.17 0.000% * 0.0614% (0.28 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.12, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 4.64, residual support = 43.6: QG2 THR 14 - HN THR 14 2.11 +/- 0.64 88.561% * 64.3888% (0.89 4.65 43.81) = 99.638% kept QG2 THR 10 - HN THR 14 5.50 +/- 0.08 0.574% * 34.2611% (0.78 2.81 2.81) = 0.344% QG2 THR 11 - HN THR 14 3.65 +/- 0.19 10.848% * 0.0953% (0.30 0.02 20.63) = 0.018% HG3 ARG+ 78 - HN THR 14 11.02 +/- 0.40 0.010% * 0.2642% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 14 13.93 +/- 0.16 0.002% * 0.2737% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 14 12.48 +/- 0.11 0.004% * 0.1252% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 14 16.11 +/- 0.66 0.001% * 0.0489% (0.16 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 14 21.71 +/- 0.66 0.000% * 0.2642% (0.85 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 14 23.29 +/- 1.11 0.000% * 0.2786% (0.89 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1236 (4.80, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 14 14.41 +/- 0.21 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.91 A, eliminated. Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 4.67, residual support = 43.8: O HB THR 14 - HN THR 14 3.26 +/- 0.44 99.882% * 97.1118% (0.68 4.67 43.81) = 100.000% kept HA LEU 37 - HN THR 14 12.38 +/- 0.26 0.040% * 0.4544% (0.75 0.02 0.02) = 0.000% HA VAL 84 - HN THR 14 12.39 +/- 0.28 0.040% * 0.3080% (0.51 0.02 0.02) = 0.000% HA GLU- 89 - HN THR 14 13.63 +/- 0.59 0.023% * 0.4544% (0.75 0.02 0.02) = 0.000% HA THR 85 - HN THR 14 15.39 +/- 0.25 0.011% * 0.4157% (0.68 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 14 18.92 +/- 0.31 0.003% * 0.2648% (0.44 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 14 27.17 +/- 2.23 0.000% * 0.3519% (0.58 0.02 0.02) = 0.000% HA THR 2 - HN THR 14 29.67 +/- 0.26 0.000% * 0.2439% (0.40 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 14 61.09 +/-15.90 0.000% * 0.3950% (0.65 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1239 (4.41, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.777, support = 0.019, residual support = 0.019: HB THR 42 - HN THR 14 16.37 +/- 0.22 40.743% * 14.8265% (0.82 0.02 0.02) = 44.122% kept HA GLN 56 - HN THR 14 18.35 +/- 0.89 21.421% * 15.7434% (0.88 0.02 0.02) = 24.633% kept HA1 GLY 59 - HN THR 14 19.11 +/- 0.47 16.249% * 15.9193% (0.89 0.02 0.02) = 18.893% kept HA ASP- 30 - HN THR 14 19.49 +/- 0.24 14.297% * 7.2008% (0.40 0.02 0.02) = 7.519% kept HA SER 103 - HN THR 14 31.19 +/- 6.68 1.990% * 11.0327% (0.61 0.02 0.02) = 1.604% HA TYR 107 - HN THR 14 37.76 +/-10.74 1.681% * 10.3902% (0.58 0.02 0.02) = 1.276% HA ASP- 70 - HN THR 14 27.45 +/- 0.30 1.832% * 8.4503% (0.47 0.02 0.02) = 1.131% HA SER 113 - HN THR 14 48.73 +/-14.40 0.525% * 12.8610% (0.72 0.02 0.02) = 0.493% HA ARG+ 110 - HN THR 14 42.28 +/-12.49 1.262% * 3.5758% (0.20 0.02 0.02) = 0.330% Distance limit 5.50 A violated in 20 structures by 8.77 A, eliminated. Peak unassigned. Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 0.0193, residual support = 0.0193: HN ASP- 44 - HN THR 14 17.13 +/- 0.25 59.068% * 39.0937% (0.82 0.02 0.02) = 71.706% kept HN LYS+ 92 - HN THR 14 19.15 +/- 0.99 31.028% * 25.6864% (0.54 0.02 0.02) = 24.748% kept HN ALA 24 - HN THR 14 24.70 +/- 0.20 6.562% * 9.4285% (0.20 0.02 0.02) = 1.921% HN LYS+ 109 - HN THR 14 39.86 +/-11.61 2.693% * 17.4105% (0.37 0.02 0.02) = 1.456% HN VAL 114 - HN THR 14 50.54 +/-14.71 0.649% * 8.3809% (0.18 0.02 0.02) = 0.169% Distance limit 5.50 A violated in 20 structures by 10.45 A, eliminated. Peak unassigned. Peak 1242 (5.66, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 0.02, residual support = 0.02: HA HIS 80 - HN THR 14 8.35 +/- 0.22 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 1244 (0.97, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.869, support = 2.81, residual support = 2.81: QG2 THR 10 - HN THR 14 5.50 +/- 0.08 94.223% * 98.3460% (0.87 2.81 2.81) = 99.974% kept QG2 THR 41 - HN THR 14 8.89 +/- 0.19 5.336% * 0.4074% (0.51 0.02 0.02) = 0.023% QG2 VAL 43 - HN THR 14 14.23 +/- 0.52 0.321% * 0.6807% (0.85 0.02 0.02) = 0.002% HG LEU 57 - HN THR 14 17.03 +/- 0.54 0.109% * 0.2958% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 14 24.86 +/- 0.48 0.011% * 0.2701% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.44, residual support = 33.1: O HA THR 41 - HN THR 42 3.02 +/- 0.07 97.312% * 95.1530% (0.54 3.44 33.09) = 99.975% kept HA SER 45 - HN THR 42 5.58 +/- 0.25 2.554% * 0.8803% (0.85 0.02 8.35) = 0.024% HB THR 11 - HN THR 42 9.66 +/- 0.22 0.093% * 0.2031% (0.20 0.02 0.02) = 0.000% HA PHE 91 - HN THR 42 12.82 +/- 0.81 0.018% * 0.8941% (0.87 0.02 0.02) = 0.000% HA TYR 100 - HN THR 42 17.15 +/- 4.39 0.015% * 0.7912% (0.77 0.02 0.02) = 0.000% HB THR 10 - HN THR 42 15.81 +/- 0.24 0.005% * 0.5532% (0.54 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 42 18.29 +/- 0.31 0.002% * 0.8628% (0.84 0.02 0.02) = 0.000% HA PRO 23 - HN THR 42 22.75 +/- 0.31 0.001% * 0.6623% (0.64 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 4.88, residual support = 27.8: QG2 THR 42 - HN THR 42 3.15 +/- 0.15 99.896% * 98.5109% (0.82 4.88 27.81) = 100.000% kept HG13 ILE 48 - HN THR 42 10.50 +/- 0.55 0.080% * 0.4364% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 42 12.94 +/- 0.20 0.022% * 0.3123% (0.63 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 42 20.93 +/- 0.64 0.001% * 0.1642% (0.33 0.02 0.02) = 0.000% QG2 THR 111 - HN THR 42 32.26 +/- 8.00 0.000% * 0.0974% (0.20 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 42 26.85 +/- 0.78 0.000% * 0.0866% (0.18 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 42 52.94 +/- 8.94 0.000% * 0.3923% (0.79 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.869, support = 3.27, residual support = 31.5: HB THR 41 - HN THR 42 3.50 +/- 0.06 72.564% * 81.4184% (0.89 3.44 33.09) = 93.424% kept HB3 SER 45 - HN THR 42 4.36 +/- 0.70 26.164% * 15.8804% (0.64 0.92 8.35) = 6.570% kept HA VAL 39 - HN THR 42 7.95 +/- 0.19 0.537% * 0.4692% (0.88 0.02 1.21) = 0.004% HA LYS+ 33 - HN THR 42 8.28 +/- 0.26 0.422% * 0.1054% (0.20 0.02 0.02) = 0.001% QB SER 103 - HN THR 42 17.65 +/- 6.25 0.162% * 0.1461% (0.27 0.02 0.02) = 0.000% QB SER 95 - HN THR 42 13.29 +/- 0.80 0.026% * 0.4734% (0.89 0.02 0.02) = 0.000% HA VAL 38 - HN THR 42 10.42 +/- 0.15 0.105% * 0.0829% (0.16 0.02 0.02) = 0.000% HA1 GLY 64 - HN THR 42 14.54 +/- 0.45 0.014% * 0.0829% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HN THR 42 20.04 +/- 0.36 0.002% * 0.3437% (0.64 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 42 22.99 +/- 0.39 0.001% * 0.3954% (0.74 0.02 0.02) = 0.000% HD2 PRO 17 - HN THR 42 21.22 +/- 0.28 0.001% * 0.1777% (0.33 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 42 32.04 +/- 8.27 0.001% * 0.4245% (0.79 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1248 (7.71, 7.71, 110.13 ppm): 1 diagonal assignment: HN THR 42 - HN THR 42 (0.89) kept Peak 1249 (0.97, 7.71, 110.13 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 4.06, residual support = 33.1: QG2 THR 41 - HN THR 42 1.87 +/- 0.07 99.924% * 98.2025% (0.61 4.06 33.09) = 99.999% kept QG2 VAL 43 - HN THR 42 6.37 +/- 0.37 0.075% * 0.6976% (0.88 0.02 39.92) = 0.001% QG2 THR 10 - HN THR 42 12.94 +/- 0.20 0.001% * 0.6870% (0.86 0.02 0.02) = 0.000% HG LEU 57 - HN THR 42 20.29 +/- 0.48 0.000% * 0.2172% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 42 27.17 +/- 0.41 0.000% * 0.1957% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 1.16, residual support = 8.35: HB2 SER 45 - HN THR 42 3.31 +/- 0.18 98.714% * 94.5432% (0.79 1.16 8.35) = 99.993% kept HA1 GLY 40 - HN THR 42 6.87 +/- 0.07 1.278% * 0.5033% (0.25 0.02 0.02) = 0.007% HA THR 106 - HN THR 42 26.87 +/- 8.63 0.005% * 1.0248% (0.50 0.02 0.02) = 0.000% HB THR 106 - HN THR 42 27.53 +/- 8.56 0.002% * 1.0979% (0.54 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 42 23.07 +/- 0.36 0.001% * 1.8061% (0.88 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 42 63.17 +/-11.59 0.000% * 1.0248% (0.50 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 4.05, residual support = 39.9: HN VAL 43 - HN THR 42 4.47 +/- 0.06 99.988% * 99.8127% (0.79 4.05 39.92) = 100.000% kept HN LEU 7 - HN THR 42 20.01 +/- 0.27 0.012% * 0.1873% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1253 (7.31, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 3.44, residual support = 33.1: HN THR 41 - HN THR 42 4.21 +/- 0.10 98.567% * 97.8979% (0.33 3.44 33.09) = 99.995% kept HN VAL 38 - HN THR 42 8.78 +/- 0.14 1.202% * 0.2340% (0.14 0.02 0.02) = 0.003% HN THR 14 - HN THR 42 13.05 +/- 0.22 0.112% * 1.4000% (0.82 0.02 0.02) = 0.002% HE1 HIS 80 - HN THR 42 12.96 +/- 0.27 0.118% * 0.4681% (0.27 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1254 (0.83, 7.71, 110.13 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 1.41, residual support = 1.12: QG2 VAL 39 - HN THR 42 4.83 +/- 0.20 50.822% * 79.6758% (0.57 1.50 1.21) = 93.091% kept QG1 VAL 84 - HN THR 42 5.62 +/- 0.68 23.753% * 11.2504% (0.50 0.24 0.02) = 6.143% kept QG2 VAL 84 - HN THR 42 5.58 +/- 0.22 21.834% * 1.4245% (0.77 0.02 0.02) = 0.715% QD2 LEU 37 - HN THR 42 8.52 +/- 0.77 2.199% * 0.3250% (0.18 0.02 0.02) = 0.016% QG2 ILE 9 - HN THR 42 10.22 +/- 0.23 0.581% * 0.9960% (0.54 0.02 0.02) = 0.013% QG2 ILE 79 - HN THR 42 11.14 +/- 0.16 0.340% * 1.4728% (0.79 0.02 0.02) = 0.012% QD1 ILE 9 - HN THR 42 12.09 +/- 0.20 0.208% * 0.7993% (0.43 0.02 0.02) = 0.004% QG2 THR 10 - HN THR 42 12.94 +/- 0.20 0.139% * 1.1073% (0.60 0.02 0.02) = 0.004% QD2 LEU 61 - HN THR 42 14.52 +/- 0.88 0.073% * 0.9297% (0.50 0.02 0.02) = 0.002% QD1 LEU 68 - HN THR 42 15.80 +/- 0.33 0.042% * 0.4095% (0.22 0.02 0.02) = 0.000% HG LEU 71 - HN THR 42 20.27 +/- 0.41 0.009% * 1.6097% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.76, 7.71, 110.13 ppm): 9 chemical-shift based assignments, quality = 0.575, support = 0.0184, residual support = 0.0184: HB2 LEU 37 - HN THR 42 9.41 +/- 0.39 71.999% * 10.2452% (0.57 0.02 0.02) = 68.482% kept HD2 LYS+ 34 - HN THR 42 12.40 +/- 0.49 14.177% * 13.2283% (0.74 0.02 0.02) = 17.411% kept QD1 LEU 71 - HN THR 42 15.16 +/- 0.29 4.138% * 15.8372% (0.89 0.02 0.02) = 6.084% kept HB2 LEU 61 - HN THR 42 15.17 +/- 0.37 4.124% * 7.1003% (0.40 0.02 0.02) = 2.718% QB ARG+ 78 - HN THR 42 17.90 +/- 0.24 1.527% * 15.6970% (0.88 0.02 0.02) = 2.226% HB3 LEU 71 - HN THR 42 19.34 +/- 0.38 0.963% * 13.7376% (0.77 0.02 0.02) = 1.228% HD2 LYS+ 20 - HN THR 42 16.98 +/- 0.38 2.112% * 4.4033% (0.25 0.02 0.02) = 0.863% QB LYS+ 109 - HN THR 42 29.91 +/- 8.11 0.577% * 15.8020% (0.88 0.02 0.02) = 0.847% HB3 LYS+ 66 - HN THR 42 22.55 +/- 0.47 0.384% * 3.9490% (0.22 0.02 0.02) = 0.141% Distance limit 5.50 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 1259 (2.19, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.462, support = 4.66, residual support = 18.5: HG3 GLU- 36 - HN THR 42 4.46 +/- 0.26 61.500% * 42.6694% (0.43 4.48 18.49) = 56.461% kept HB2 GLU- 36 - HN THR 42 4.86 +/- 0.26 37.413% * 54.0775% (0.50 4.88 18.49) = 43.531% kept QG GLU- 89 - HN THR 42 10.61 +/- 1.12 0.416% * 0.3876% (0.88 0.02 0.02) = 0.003% QG GLU- 101 - HN THR 42 15.52 +/- 4.73 0.374% * 0.3774% (0.85 0.02 0.02) = 0.003% QG GLU- 98 - HN THR 42 14.23 +/- 2.02 0.104% * 0.3610% (0.82 0.02 0.02) = 0.001% HB ILE 48 - HN THR 42 12.10 +/- 0.32 0.155% * 0.1334% (0.30 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 42 18.69 +/- 0.48 0.011% * 0.3876% (0.88 0.02 0.02) = 0.000% HG LEU 68 - HN THR 42 19.00 +/- 0.45 0.010% * 0.3876% (0.88 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 42 20.95 +/- 0.56 0.006% * 0.3902% (0.88 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 42 21.14 +/- 0.90 0.005% * 0.3902% (0.88 0.02 0.02) = 0.000% HG2 PRO 23 - HN THR 42 21.07 +/- 0.36 0.005% * 0.0603% (0.14 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 42 28.70 +/- 0.37 0.001% * 0.3774% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1260 (4.56, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 36.4: HB THR 10 - HN THR 11 4.71 +/- 0.04 99.454% * 35.1838% (0.83 0.02 36.43) = 99.892% kept HA LYS+ 20 - HN THR 11 11.79 +/- 0.16 0.408% * 6.4993% (0.15 0.02 0.02) = 0.076% HA SER 45 - HN THR 11 15.56 +/- 0.19 0.077% * 7.3770% (0.17 0.02 0.02) = 0.016% HA PHE 91 - HN THR 11 16.90 +/- 1.47 0.056% * 8.3360% (0.20 0.02 0.02) = 0.013% HA TYR 100 - HN THR 11 28.15 +/- 3.23 0.003% * 23.8479% (0.56 0.02 0.02) = 0.002% HA ASP- 105 - HN THR 11 34.30 +/- 8.04 0.002% * 9.3780% (0.22 0.02 0.02) = 0.001% HA ASP- 112 - HN THR 11 46.67 +/-13.14 0.001% * 9.3780% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 20 structures by 0.94 A, eliminated. Peak unassigned. Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 3.61, residual support = 36.4: O HA THR 10 - HN THR 11 2.19 +/- 0.02 99.366% * 98.4029% (0.56 3.61 36.43) = 99.994% kept HA ASN 12 - HN THR 11 5.12 +/- 0.07 0.611% * 0.9294% (0.96 0.02 40.56) = 0.006% HA ILE 79 - HN THR 11 9.18 +/- 0.13 0.018% * 0.2401% (0.25 0.02 0.02) = 0.000% HA GLN 49 - HN THR 11 11.78 +/- 0.15 0.004% * 0.2972% (0.31 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 11 18.04 +/- 0.39 0.000% * 0.1303% (0.13 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.593, support = 4.35, residual support = 38.6: QG2 THR 11 - HN THR 11 1.94 +/- 0.06 96.218% * 29.5712% (0.56 4.21 38.80) = 92.039% kept QG2 THR 10 - HN THR 11 3.39 +/- 0.12 3.516% * 69.9786% (0.94 5.98 36.43) = 7.960% kept QB ALA 81 - HN THR 11 5.25 +/- 0.22 0.259% * 0.1404% (0.56 0.02 26.41) = 0.001% HG3 LYS+ 20 - HN THR 11 9.70 +/- 0.16 0.006% * 0.1112% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 11 14.08 +/- 0.75 0.001% * 0.1986% (0.80 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1263 (8.35, 8.35, 109.39 ppm): 1 diagonal assignment: HN THR 11 - HN THR 11 (0.96) kept Peak 1264 (5.12, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.37, residual support = 38.8: O HA THR 11 - HN THR 11 2.94 +/- 0.00 99.954% * 99.5089% (0.99 5.37 38.80) = 100.000% kept HA MET 46 - HN THR 11 11.15 +/- 0.17 0.034% * 0.3103% (0.83 0.02 0.02) = 0.000% HA PHE 51 - HN THR 11 13.25 +/- 0.22 0.012% * 0.1808% (0.48 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1265 (7.30, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 6.82, residual support = 19.7: HN THR 14 - HN THR 11 3.67 +/- 0.13 92.037% * 49.5977% (0.56 6.91 20.63) = 91.979% kept HE1 HIS 80 - HN THR 11 5.60 +/- 0.27 7.908% * 50.3391% (0.68 5.78 9.35) = 8.021% kept QE PHE 91 - HN THR 11 12.70 +/- 0.33 0.054% * 0.0633% (0.25 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 6.93, residual support = 40.6: HN ASN 12 - HN THR 11 4.49 +/- 0.03 99.942% * 99.4764% (0.99 6.93 40.56) = 100.000% kept HN GLU- 60 - HN THR 11 16.28 +/- 0.40 0.045% * 0.2580% (0.89 0.02 0.02) = 0.000% HN LEU 68 - HN THR 11 19.93 +/- 0.20 0.013% * 0.2656% (0.92 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.746, support = 1.95, residual support = 2.25: QB MET 18 - HN THR 11 4.97 +/- 0.19 60.141% * 47.4212% (0.99 1.16 1.65) = 62.953% kept HB ILE 9 - HN THR 11 5.41 +/- 0.19 36.241% * 46.2451% (0.34 3.29 3.27) = 36.995% kept HB ILE 79 - HN THR 11 8.85 +/- 0.25 1.932% * 0.8173% (0.99 0.02 0.02) = 0.035% HG3 MET 46 - HN THR 11 10.34 +/- 0.34 0.762% * 0.4669% (0.56 0.02 0.02) = 0.008% HG3 GLN 49 - HN THR 11 12.10 +/- 0.40 0.308% * 0.5665% (0.68 0.02 0.02) = 0.004% HB3 LYS+ 34 - HN THR 11 12.75 +/- 0.44 0.216% * 0.4014% (0.48 0.02 0.02) = 0.002% HG3 GLU- 60 - HN THR 11 14.52 +/- 0.61 0.103% * 0.6302% (0.76 0.02 0.02) = 0.001% HB2 GLU- 19 - HN THR 11 12.24 +/- 0.17 0.272% * 0.1272% (0.15 0.02 0.02) = 0.001% QB LYS+ 99 - HN THR 11 23.67 +/- 3.01 0.008% * 0.8173% (0.99 0.02 0.02) = 0.000% QG MET 96 - HN THR 11 22.60 +/- 1.63 0.007% * 0.7153% (0.86 0.02 0.02) = 0.000% HB VAL 97 - HN THR 11 24.26 +/- 2.48 0.006% * 0.7612% (0.92 0.02 0.02) = 0.000% QG MET 102 - HN THR 11 27.89 +/- 5.09 0.004% * 0.2056% (0.25 0.02 0.02) = 0.000% HB VAL 114 - HN THR 11 51.24 +/-13.88 0.000% * 0.8246% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 36.4: QG2 THR 10 - HN THR 11 3.39 +/- 0.12 99.862% * 98.8528% (0.69 5.98 36.43) = 100.000% kept HG13 ILE 48 - HN THR 11 12.07 +/- 0.25 0.051% * 0.3997% (0.83 0.02 0.02) = 0.000% QG2 THR 42 - HN THR 11 13.86 +/- 0.26 0.022% * 0.3096% (0.64 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 11 12.62 +/- 0.64 0.041% * 0.0738% (0.15 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 11 13.73 +/- 0.57 0.024% * 0.0738% (0.15 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 11 55.77 +/-14.04 0.000% * 0.2902% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1270 (9.46, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 4.77, residual support = 36.4: T HN THR 10 - HN THR 11 4.03 +/- 0.08 99.948% * 99.9321% (0.83 4.77 36.43) = 100.000% kept T HN LYS+ 58 - HN THR 11 14.23 +/- 0.24 0.052% * 0.0679% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1271 (5.64, 8.35, 109.39 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 2.96, residual support = 9.35: HA HIS 80 - HN THR 11 5.19 +/- 0.07 100.000% *100.0000% (0.97 2.96 9.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (0.87, 8.35, 109.39 ppm): 11 chemical-shift based assignments, quality = 0.743, support = 5.82, residual support = 34.0: QG2 THR 10 - HN THR 11 3.39 +/- 0.12 56.566% * 86.1668% (0.79 5.98 36.43) = 92.711% kept QG2 ILE 9 - HN THR 11 3.75 +/- 0.16 31.563% * 12.0856% (0.17 3.79 3.27) = 7.256% kept QG2 VAL 38 - HN THR 11 4.69 +/- 0.24 8.426% * 0.1772% (0.48 0.02 2.06) = 0.028% QD1 ILE 9 - HN THR 11 6.31 +/- 0.11 1.364% * 0.0908% (0.25 0.02 3.27) = 0.002% QG2 VAL 39 - HN THR 11 6.06 +/- 0.33 1.880% * 0.0562% (0.15 0.02 5.15) = 0.002% QD2 LEU 37 - HN THR 11 9.77 +/- 0.55 0.103% * 0.2061% (0.56 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 11 11.18 +/- 0.27 0.045% * 0.3608% (0.99 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 11 13.15 +/- 0.15 0.017% * 0.3158% (0.86 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 11 13.69 +/- 0.38 0.013% * 0.1772% (0.48 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 11 12.52 +/- 0.20 0.022% * 0.0720% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN THR 11 43.51 +/-11.62 0.000% * 0.2915% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.45, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.344, support = 4.78, residual support = 13.2: QB ALA 13 - HN THR 11 5.09 +/- 0.11 82.538% * 38.2055% (0.25 5.23 14.95) = 84.828% kept HG13 ILE 9 - HN THR 11 7.33 +/- 0.20 9.313% * 60.0952% (0.89 2.29 3.27) = 15.055% kept HG2 ARG+ 78 - HN THR 11 7.68 +/- 0.22 7.015% * 0.5654% (0.96 0.02 0.02) = 0.107% HG12 ILE 79 - HN THR 11 11.02 +/- 0.24 0.811% * 0.3554% (0.60 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN THR 11 14.99 +/- 0.23 0.128% * 0.5855% (0.99 0.02 0.02) = 0.002% HG2 LYS+ 58 - HN THR 11 15.83 +/- 0.93 0.099% * 0.1026% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN THR 11 15.69 +/- 0.36 0.097% * 0.0904% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.699, support = 0.02, residual support = 0.02: HN LYS+ 120 - HN THR 11 64.87 +/-17.22 33.944% * 77.2845% (0.94 0.02 0.02) = 63.614% kept HN TRP 117 - HN THR 11 57.91 +/-15.29 66.056% * 22.7155% (0.28 0.02 0.02) = 36.386% kept Distance limit 5.50 A violated in 20 structures by 48.52 A, eliminated. Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.454, support = 1.16, residual support = 1.19: O QA GLY 87 - HN GLY 87 2.21 +/- 0.04 85.598% * 35.2998% (0.45 1.00 1.37) = 77.030% kept O QA GLY 86 - HN GLY 87 2.98 +/- 0.01 14.398% * 62.5786% (0.47 1.71 0.59) = 22.970% kept HA GLU- 36 - HN GLY 87 12.10 +/- 0.23 0.003% * 0.7332% (0.47 0.02 0.02) = 0.000% HA LEU 28 - HN GLY 87 18.68 +/- 0.37 0.000% * 0.3172% (0.20 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 87 25.22 +/- 0.41 0.000% * 0.4785% (0.31 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 87 21.80 +/- 0.48 0.000% * 0.1480% (0.09 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 87 28.28 +/- 0.59 0.000% * 0.4447% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1276 (8.18, 8.19, 109.14 ppm): 1 diagonal assignment: HN GLY 87 - HN GLY 87 (0.53) kept Peak 1277 (4.19, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.499, support = 2.35, residual support = 5.68: HA THR 85 - HN GLY 87 3.38 +/- 0.22 66.036% * 80.7824% (0.54 2.37 6.04) = 90.842% kept HA VAL 84 - HN GLY 87 3.93 +/- 0.51 33.333% * 16.1293% (0.12 2.12 2.07) = 9.155% kept HA GLU- 89 - HN GLY 87 7.61 +/- 0.46 0.515% * 0.3063% (0.24 0.02 1.93) = 0.003% HA LYS+ 92 - HN GLY 87 10.49 +/- 0.99 0.093% * 0.2109% (0.17 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 87 15.06 +/- 0.38 0.008% * 0.3063% (0.24 0.02 0.02) = 0.000% HB THR 14 - HN GLY 87 16.23 +/- 0.45 0.005% * 0.2564% (0.20 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 87 21.04 +/- 5.14 0.006% * 0.2109% (0.17 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 87 20.35 +/- 3.70 0.004% * 0.1900% (0.15 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 87 27.68 +/- 0.58 0.000% * 0.5927% (0.47 0.02 0.02) = 0.000% HA THR 2 - HN GLY 87 35.14 +/- 0.45 0.000% * 0.5707% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLY 87 34.74 +/- 0.75 0.000% * 0.2109% (0.17 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 87 62.62 +/-10.93 0.000% * 0.2331% (0.18 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.77, 8.19, 109.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1286 (1.24, 8.19, 109.14 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 2.64, residual support = 6.04: QG2 THR 85 - HN GLY 87 4.44 +/- 0.14 99.778% * 97.3195% (0.35 2.64 6.04) = 99.999% kept QG2 THR 10 - HN GLY 87 13.09 +/- 0.35 0.159% * 0.6467% (0.31 0.02 0.02) = 0.001% HB3 LEU 61 - HN GLY 87 18.55 +/- 0.79 0.020% * 1.0519% (0.50 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 87 17.95 +/- 1.03 0.025% * 0.5109% (0.24 0.02 0.02) = 0.000% HG LEU 50 - HN GLY 87 21.67 +/- 0.69 0.008% * 0.3168% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 87 20.65 +/- 0.80 0.010% * 0.1542% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1287 (0.85, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.505, support = 1.65, residual support = 2.07: QG1 VAL 84 - HN GLY 87 4.63 +/- 0.36 73.536% * 41.5010% (0.53 1.41 2.07) = 72.014% kept QG2 VAL 84 - HN GLY 87 5.68 +/- 0.36 21.918% * 53.9948% (0.43 2.28 2.07) = 27.926% kept QG2 VAL 39 - HN GLY 87 7.66 +/- 0.25 4.005% * 0.5714% (0.52 0.02 0.02) = 0.054% QG2 ILE 9 - HN GLY 87 13.63 +/- 0.27 0.117% * 0.5803% (0.53 0.02 0.02) = 0.002% QG2 THR 10 - HN GLY 87 13.09 +/- 0.35 0.149% * 0.4293% (0.39 0.02 0.02) = 0.002% QG2 ILE 79 - HN GLY 87 14.04 +/- 0.33 0.098% * 0.4525% (0.41 0.02 0.02) = 0.001% QD2 LEU 37 - HN GLY 87 14.68 +/- 0.50 0.082% * 0.4945% (0.45 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 87 15.75 +/- 0.32 0.049% * 0.5920% (0.54 0.02 0.02) = 0.001% QD1 LEU 68 - HN GLY 87 19.94 +/- 0.47 0.012% * 0.5310% (0.48 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 87 19.12 +/- 0.62 0.015% * 0.3115% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HN GLY 87 19.32 +/- 0.89 0.014% * 0.1827% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 87 23.70 +/- 0.61 0.004% * 0.3591% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1288 (8.71, 8.19, 109.14 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 0.0195, residual support = 0.0195: HN ALA 81 - HN GLY 87 13.61 +/- 0.29 94.701% * 51.9665% (0.35 0.02 0.02) = 97.692% kept HN LYS+ 20 - HN GLY 87 23.53 +/- 0.43 3.547% * 17.8845% (0.12 0.02 0.02) = 1.259% HN SER 67 - HN GLY 87 26.49 +/- 0.57 1.752% * 30.1491% (0.20 0.02 0.02) = 1.048% Distance limit 5.50 A violated in 20 structures by 8.11 A, eliminated. Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 7 chemical-shift based assignments, quality = 0.886, support = 7.19, residual support = 68.0: QG1 VAL 39 - HN GLY 40 3.44 +/- 0.83 72.114% * 63.6656% (0.95 7.26 78.68) = 84.116% kept QG2 VAL 38 - HN GLY 40 4.38 +/- 0.23 24.289% * 35.6798% (0.57 6.80 11.51) = 15.877% kept QD1 LEU 37 - HN GLY 40 6.09 +/- 0.07 3.477% * 0.0903% (0.49 0.02 6.83) = 0.006% QG2 THR 10 - HN GLY 40 11.05 +/- 0.23 0.095% * 0.1620% (0.87 0.02 0.02) = 0.000% QG1 VAL 73 - HN GLY 40 15.35 +/- 0.23 0.013% * 0.1754% (0.95 0.02 0.02) = 0.000% QG1 VAL 97 - HN GLY 40 16.66 +/- 2.13 0.012% * 0.1754% (0.95 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 40 38.67 +/- 9.72 0.000% * 0.0516% (0.28 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1291 (7.87, 7.88, 107.45 ppm): 1 diagonal assignment: HN GLY 40 - HN GLY 40 (0.95) kept Peak 1292 (8.31, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 8.92, residual support = 78.7: T HN VAL 39 - HN GLY 40 2.31 +/- 0.06 99.923% * 99.1465% (0.98 8.92 78.68) = 100.000% kept HN ASP- 83 - HN GLY 40 7.74 +/- 0.49 0.074% * 0.0774% (0.34 0.02 0.02) = 0.000% HN LEU 28 - HN GLY 40 16.86 +/- 0.28 0.001% * 0.2146% (0.95 0.02 0.02) = 0.000% HN MET 102 - HN GLY 40 21.61 +/- 5.22 0.001% * 0.1468% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 40 21.11 +/- 3.87 0.000% * 0.0774% (0.34 0.02 0.02) = 0.000% HN SER 103 - HN GLY 40 22.21 +/- 6.11 0.001% * 0.0307% (0.14 0.02 0.02) = 0.000% HN GLN 56 - HN GLY 40 23.83 +/- 0.32 0.000% * 0.1895% (0.84 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 40 39.95 +/-11.40 0.000% * 0.0774% (0.34 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 40 26.22 +/- 0.19 0.000% * 0.0397% (0.18 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1293 (3.90, 7.88, 107.45 ppm): 10 chemical-shift based assignments, quality = 0.68, support = 5.78, residual support = 35.9: HA VAL 38 - HN GLY 40 4.14 +/- 0.13 26.591% * 81.7672% (0.98 5.18 11.51) = 63.681% kept O HA VAL 39 - HN GLY 40 3.50 +/- 0.03 72.863% * 17.0168% (0.15 6.85 78.68) = 36.315% kept HA LYS+ 33 - HN GLY 40 8.28 +/- 0.15 0.419% * 0.3047% (0.95 0.02 0.02) = 0.004% HB3 SER 45 - HN GLY 40 10.57 +/- 0.81 0.112% * 0.1444% (0.45 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 40 17.11 +/- 0.20 0.005% * 0.2339% (0.73 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 40 17.07 +/- 0.16 0.005% * 0.0896% (0.28 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 40 20.02 +/- 0.27 0.002% * 0.1444% (0.45 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 40 31.67 +/- 9.84 0.001% * 0.0896% (0.28 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 40 23.29 +/- 0.27 0.001% * 0.1099% (0.34 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 40 22.95 +/- 0.36 0.001% * 0.0994% (0.31 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.74, 7.88, 107.45 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.37, residual support = 28.2: O HA2 GLY 40 - HN GLY 40 2.44 +/- 0.27 100.000% * 99.8577% (0.98 5.37 28.17) = 100.000% kept HA2 GLY 53 - HN GLY 40 26.78 +/- 0.78 0.000% * 0.1423% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1295 (1.87, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 7.64, residual support = 78.7: HB VAL 39 - HN GLY 40 3.48 +/- 0.43 98.780% * 97.9994% (0.87 7.64 78.68) = 99.999% kept QB LYS+ 32 - HN GLY 40 8.24 +/- 0.23 0.720% * 0.1008% (0.34 0.02 0.02) = 0.001% HB VAL 82 - HN GLY 40 9.92 +/- 0.60 0.263% * 0.1008% (0.34 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 40 13.60 +/- 0.72 0.042% * 0.2367% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 40 10.82 +/- 0.17 0.139% * 0.0400% (0.14 0.02 0.02) = 0.000% QB GLU- 101 - HN GLY 40 18.78 +/- 3.77 0.025% * 0.1912% (0.65 0.02 0.02) = 0.000% QB GLU- 60 - HN GLY 40 16.28 +/- 0.57 0.013% * 0.2796% (0.95 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 40 18.15 +/- 1.94 0.007% * 0.2852% (0.97 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 40 17.40 +/- 0.35 0.008% * 0.1109% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLY 40 22.04 +/- 0.37 0.002% * 0.2146% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 40 25.37 +/- 0.44 0.001% * 0.2852% (0.97 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLY 40 25.28 +/- 0.27 0.001% * 0.1555% (0.53 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.2, residual support = 28.2: O HA1 GLY 40 - HN GLY 40 2.75 +/- 0.25 99.939% * 99.0371% (0.98 5.20 28.17) = 100.000% kept HB2 SER 45 - HN GLY 40 9.65 +/- 0.16 0.058% * 0.2514% (0.65 0.02 0.02) = 0.000% HD2 PRO 23 - HN GLY 40 17.37 +/- 0.18 0.002% * 0.2200% (0.57 0.02 0.02) = 0.000% HB THR 106 - HN GLY 40 28.04 +/- 9.62 0.001% * 0.3588% (0.92 0.02 0.02) = 0.000% HA1 GLY 25 - HN GLY 40 22.72 +/- 0.15 0.000% * 0.1326% (0.34 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1297 (7.33, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.32, residual support = 39.6: HN THR 41 - HN GLY 40 2.78 +/- 0.14 82.640% * 53.4706% (1.00 8.32 44.67) = 84.708% kept HN VAL 38 - HN GLY 40 3.63 +/- 0.07 17.207% * 46.3594% (0.87 8.32 11.51) = 15.292% kept HN THR 14 - HN GLY 40 9.60 +/- 0.24 0.050% * 0.0779% (0.61 0.02 0.02) = 0.000% HD22 ASN 12 - HN GLY 40 9.69 +/- 1.43 0.065% * 0.0482% (0.38 0.02 0.02) = 0.000% QE PHE 16 - HN GLY 40 10.08 +/- 0.47 0.038% * 0.0438% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.51, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.834, support = 3.31, residual support = 44.6: HA THR 41 - HN GLY 40 5.18 +/- 0.07 82.550% * 95.7749% (0.84 3.32 44.67) = 99.858% kept HB THR 11 - HN GLY 40 6.90 +/- 0.28 15.165% * 0.6849% (0.99 0.02 0.02) = 0.131% HA THR 14 - HN GLY 40 11.03 +/- 0.35 0.905% * 0.4470% (0.65 0.02 0.02) = 0.005% HA SER 45 - HN GLY 40 11.38 +/- 0.23 0.739% * 0.2841% (0.41 0.02 0.02) = 0.003% HA LYS+ 20 - HN GLY 40 13.66 +/- 0.26 0.248% * 0.3098% (0.45 0.02 0.02) = 0.001% HA ASP- 93 - HN GLY 40 17.21 +/- 0.86 0.065% * 0.6379% (0.92 0.02 0.02) = 0.001% HA ASP- 90 - HN GLY 40 15.55 +/- 1.14 0.123% * 0.3098% (0.45 0.02 0.02) = 0.000% HA THR 62 - HN GLY 40 16.26 +/- 0.84 0.091% * 0.2133% (0.31 0.02 0.02) = 0.000% HA PHE 91 - HN GLY 40 17.26 +/- 1.17 0.067% * 0.2593% (0.38 0.02 0.02) = 0.000% HA MET 96 - HN GLY 40 20.37 +/- 1.83 0.027% * 0.5772% (0.84 0.02 0.02) = 0.000% HA PRO 23 - HN GLY 40 20.58 +/- 0.15 0.021% * 0.5018% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 4.7, residual support = 11.5: HB VAL 38 - HN GLY 40 4.90 +/- 0.10 93.485% * 96.2374% (0.57 4.70 11.51) = 99.985% kept QB MET 18 - HN GLY 40 9.63 +/- 0.28 1.672% * 0.3524% (0.49 0.02 0.02) = 0.007% HB VAL 43 - HN GLY 40 8.55 +/- 0.95 4.129% * 0.1268% (0.18 0.02 0.02) = 0.006% HB2 LEU 31 - HN GLY 40 12.96 +/- 0.36 0.282% * 0.4098% (0.57 0.02 0.02) = 0.001% HB ILE 79 - HN GLY 40 13.26 +/- 0.25 0.243% * 0.2469% (0.34 0.02 0.02) = 0.001% HG3 GLN 49 - HN GLY 40 17.08 +/- 0.42 0.054% * 0.6492% (0.90 0.02 0.02) = 0.000% QG MET 96 - HN GLY 40 18.83 +/- 1.92 0.037% * 0.5256% (0.73 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLY 40 18.29 +/- 3.44 0.065% * 0.2469% (0.34 0.02 0.02) = 0.000% HB VAL 97 - HN GLY 40 19.95 +/- 2.60 0.028% * 0.4683% (0.65 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLY 40 25.50 +/- 0.51 0.005% * 0.4391% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLY 40 45.49 +/-11.64 0.001% * 0.2976% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 2.44, residual support = 6.83: HA LEU 37 - HN GLY 40 3.04 +/- 0.10 99.845% * 95.3323% (0.95 2.44 6.83) = 99.999% kept HB THR 14 - HN GLY 40 9.77 +/- 0.43 0.095% * 0.8110% (0.98 0.02 0.02) = 0.001% HA VAL 84 - HN GLY 40 11.61 +/- 0.28 0.033% * 0.8200% (0.99 0.02 0.02) = 0.000% HA THR 85 - HN GLY 40 12.48 +/- 0.42 0.022% * 0.2063% (0.25 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 40 16.56 +/- 0.64 0.004% * 0.7827% (0.95 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 40 20.23 +/- 1.72 0.001% * 0.8274% (1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HN GLY 40 24.03 +/- 0.30 0.000% * 0.1449% (0.18 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 40 48.59 +/-12.07 0.000% * 0.2554% (0.31 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 40 56.43 +/-12.46 0.000% * 0.8200% (0.99 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1302 (1.75, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 3.91, residual support = 6.83: HB2 LEU 37 - HN GLY 40 5.17 +/- 0.17 53.965% * 81.1754% (0.95 3.77 6.83) = 85.891% kept HG LEU 37 - HN GLY 40 5.37 +/- 0.22 43.400% * 16.5648% (0.15 4.72 6.83) = 14.096% kept HD2 LYS+ 34 - HN GLY 40 9.98 +/- 0.45 1.065% * 0.4546% (1.00 0.02 0.02) = 0.009% HD2 LYS+ 33 - HN GLY 40 9.99 +/- 1.35 1.351% * 0.0900% (0.20 0.02 0.02) = 0.002% QB ARG+ 78 - HN GLY 40 15.82 +/- 0.23 0.065% * 0.4077% (0.90 0.02 0.02) = 0.001% QD1 LEU 71 - HN GLY 40 15.77 +/- 0.26 0.066% * 0.3798% (0.84 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 40 29.40 +/- 9.82 0.027% * 0.3944% (0.87 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLY 40 20.14 +/- 0.33 0.015% * 0.4536% (1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLY 40 16.78 +/- 0.33 0.046% * 0.0796% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1303 (2.21, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.08, residual support = 7.1: HG3 GLU- 36 - HN GLY 40 4.61 +/- 0.40 99.302% * 96.8436% (0.99 3.08 7.10) = 99.998% kept QG GLU- 89 - HN GLY 40 12.37 +/- 0.79 0.323% * 0.3092% (0.49 0.02 0.02) = 0.001% HG2 GLN 49 - HN GLY 40 15.88 +/- 0.63 0.067% * 0.3853% (0.61 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLY 40 15.93 +/- 1.09 0.074% * 0.2384% (0.38 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLY 40 19.01 +/- 0.21 0.023% * 0.5306% (0.84 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 40 18.73 +/- 4.27 0.067% * 0.1766% (0.28 0.02 0.02) = 0.000% HB2 MET 26 - HN GLY 40 17.46 +/- 0.25 0.038% * 0.3092% (0.49 0.02 0.02) = 0.000% HG LEU 68 - HN GLY 40 18.34 +/- 0.49 0.029% * 0.3092% (0.49 0.02 0.02) = 0.000% QG GLU- 98 - HN GLY 40 17.95 +/- 1.72 0.037% * 0.1414% (0.22 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLY 40 20.14 +/- 0.35 0.016% * 0.2384% (0.38 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 40 19.39 +/- 1.16 0.021% * 0.1584% (0.25 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLY 40 26.81 +/- 0.28 0.003% * 0.3596% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1304 (7.83, 7.83, 105.77 ppm): 1 diagonal assignment: HN GLY 53 - HN GLY 53 (0.76) kept Peak 1305 (2.69, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.231, support = 0.0193, residual support = 0.0193: HB3 PHE 51 - HN GLY 53 6.03 +/- 0.79 96.390% * 13.4079% (0.24 0.02 0.02) = 96.327% kept HB2 ASP- 75 - HN GLY 53 11.38 +/- 1.04 3.567% * 13.4079% (0.24 0.02 0.02) = 3.565% HB2 ASP- 93 - HN GLY 53 23.64 +/- 1.36 0.031% * 29.8398% (0.53 0.02 0.02) = 0.068% HB2 ASP- 44 - HN GLY 53 27.25 +/- 0.93 0.013% * 43.3444% (0.77 0.02 0.02) = 0.041% Distance limit 3.95 A violated in 20 structures by 2.08 A, eliminated. Peak unassigned. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 1.83, residual support = 3.66: HB2 ASP- 52 - HN GLY 53 3.20 +/- 0.38 94.571% * 96.5846% (0.75 1.83 3.66) = 99.985% kept HE2 LYS+ 58 - HN GLY 53 6.12 +/- 1.21 5.422% * 0.2435% (0.17 0.02 0.02) = 0.014% HD3 ARG+ 47 - HN GLY 53 18.88 +/- 1.47 0.003% * 1.0914% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 53 20.14 +/- 1.07 0.002% * 0.7942% (0.56 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 53 20.43 +/- 1.23 0.002% * 0.4105% (0.29 0.02 0.02) = 0.000% HB2 TYR 100 - HN GLY 53 35.74 +/- 2.65 0.000% * 0.8758% (0.62 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1307 (3.76, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.91, residual support = 15.4: O HA2 GLY 53 - HN GLY 53 2.27 +/- 0.01 100.000% * 99.5764% (0.76 2.91 15.40) = 100.000% kept HA2 GLY 40 - HN GLY 53 26.90 +/- 0.74 0.000% * 0.4236% (0.47 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1308 (1.93, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 2.0, residual support = 2.22: HB3 GLN 56 - HN GLY 53 4.00 +/- 0.13 99.884% * 96.1216% (0.62 2.00 2.22) = 99.999% kept HB2 LEU 71 - HN GLY 53 13.17 +/- 0.22 0.080% * 0.9612% (0.62 0.02 0.02) = 0.001% HB3 GLU- 19 - HN GLY 53 17.88 +/- 1.05 0.014% * 1.1898% (0.77 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 53 20.43 +/- 2.02 0.007% * 0.6796% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLY 53 19.47 +/- 0.28 0.008% * 0.5382% (0.35 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 53 20.97 +/- 1.21 0.005% * 0.2102% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 53 23.16 +/- 0.47 0.003% * 0.2993% (0.19 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1309 (4.00, 7.83, 105.77 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 2.91, residual support = 15.4: O HA1 GLY 53 - HN GLY 53 2.70 +/- 0.07 100.000% * 98.9610% (0.77 2.91 15.40) = 100.000% kept HA VAL 97 - HN GLY 53 28.37 +/- 1.14 0.000% * 0.6803% (0.77 0.02 0.02) = 0.000% HA VAL 114 - HN GLY 53 61.07 +/-13.76 0.000% * 0.3587% (0.41 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1310 (6.83, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.471, support = 4.88, residual support = 18.7: QE TYR 77 - HN GLY 53 3.46 +/- 0.10 100.000% *100.0000% (0.47 4.88 18.68) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 4.65, residual support = 25.5: T HN ASP- 54 - HN GLY 53 3.17 +/- 0.30 99.981% * 98.7245% (0.77 4.65 25.46) = 100.000% kept T HN LEU 71 - HN GLY 53 14.22 +/- 0.26 0.014% * 0.2579% (0.47 0.02 0.02) = 0.000% HN ASP- 30 - HN GLY 53 20.90 +/- 0.31 0.001% * 0.3689% (0.67 0.02 0.02) = 0.000% HN LEU 35 - HN GLY 53 20.15 +/- 0.52 0.002% * 0.1451% (0.26 0.02 0.02) = 0.000% HN PHE 91 - HN GLY 53 22.07 +/- 1.53 0.001% * 0.1748% (0.32 0.02 0.02) = 0.000% HN THR 2 - HN GLY 53 22.82 +/- 0.91 0.001% * 0.0745% (0.14 0.02 0.02) = 0.000% HN THR 106 - HN GLY 53 45.41 +/- 6.37 0.000% * 0.1596% (0.29 0.02 0.02) = 0.000% HN VAL 114 - HN GLY 53 60.22 +/-13.54 0.000% * 0.0947% (0.17 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1312 (8.27, 7.83, 105.77 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 4.61, residual support = 17.4: T HN ASP- 55 - HN GLY 53 4.43 +/- 0.15 99.939% * 99.0304% (0.65 4.61 17.36) = 100.000% kept HN ASP- 70 - HN GLY 53 15.73 +/- 0.33 0.052% * 0.3123% (0.47 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 53 22.26 +/- 2.88 0.009% * 0.1933% (0.29 0.02 0.02) = 0.000% HN SER 103 - HN GLY 53 39.15 +/- 3.90 0.000% * 0.3739% (0.56 0.02 0.02) = 0.000% HN MET 102 - HN GLY 53 37.07 +/- 3.50 0.000% * 0.0902% (0.14 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 0.02, residual support = 0.02: QE TYR 100 - HN GLY 53 32.38 +/- 3.15 79.825% * 60.9318% (0.73 0.02 0.02) = 86.055% kept QE TYR 107 - HN GLY 53 43.83 +/- 7.41 20.175% * 39.0682% (0.47 0.02 0.02) = 13.945% kept Distance limit 5.50 A violated in 20 structures by 25.52 A, eliminated. Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 1.5, residual support = 18.7: HA TYR 77 - HN GLY 53 5.43 +/- 0.36 99.990% * 96.7694% (0.75 1.50 18.68) = 100.000% kept HB THR 42 - HN GLY 53 27.35 +/- 0.85 0.007% * 0.4126% (0.24 0.02 0.02) = 0.000% HA SER 103 - HN GLY 53 39.49 +/- 4.29 0.001% * 0.7569% (0.44 0.02 0.02) = 0.000% HA MET 102 - HN GLY 53 38.53 +/- 3.46 0.001% * 0.6508% (0.38 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 53 48.14 +/- 7.70 0.000% * 0.8109% (0.47 0.02 0.02) = 0.000% HA SER 113 - HN GLY 53 58.56 +/-12.89 0.000% * 0.5994% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.12 A, kept. Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 4.0, residual support = 18.7: QD TYR 77 - HN GLY 53 4.56 +/- 0.14 99.887% * 99.6382% (0.44 4.00 18.68) = 100.000% kept QD TYR 22 - HN GLY 53 14.20 +/- 0.29 0.113% * 0.3618% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1316 (2.85, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.348, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN GLY 53 24.50 +/- 0.98 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 19.00 A, eliminated. Peak unassigned. Peak 1317 (1.36, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.562, support = 0.0192, residual support = 0.0192: HB3 LYS+ 58 - HN GLY 53 7.03 +/- 1.03 84.002% * 12.1343% (0.56 0.02 0.02) = 84.993% kept HB3 LEU 7 - HN GLY 53 10.76 +/- 0.28 8.242% * 16.1020% (0.75 0.02 0.02) = 11.066% kept QG2 THR 10 - HN GLY 53 11.25 +/- 0.74 5.235% * 4.1991% (0.20 0.02 0.02) = 1.833% HG LEU 28 - HN GLY 53 15.96 +/- 0.59 0.726% * 14.4729% (0.67 0.02 0.02) = 0.877% HG3 ARG+ 47 - HN GLY 53 17.05 +/- 1.26 0.444% * 13.3602% (0.62 0.02 0.02) = 0.494% HB2 LYS+ 20 - HN GLY 53 16.17 +/- 0.23 0.690% * 7.4803% (0.35 0.02 0.02) = 0.430% HB3 LEU 28 - HN GLY 53 17.55 +/- 0.78 0.393% * 7.4803% (0.35 0.02 0.02) = 0.245% HB3 LEU 35 - HN GLY 53 18.70 +/- 0.70 0.262% * 2.5744% (0.12 0.02 0.02) = 0.056% QG LYS+ 109 - HN GLY 53 45.59 +/- 8.65 0.004% * 13.3602% (0.62 0.02 0.02) = 0.004% QG LYS+ 119 - HN GLY 53 63.94 +/-16.60 0.001% * 6.2620% (0.29 0.02 0.02) = 0.001% QG LYS+ 120 - HN GLY 53 66.71 +/-17.85 0.001% * 2.5744% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 16 structures by 1.44 A, eliminated. Peak unassigned. Peak 1319 (7.66, 7.66, 104.90 ppm): 1 diagonal assignment: HN GLY 72 - HN GLY 72 (0.89) kept Peak 1320 (3.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 4.24, residual support = 20.9: O HA2 GLY 72 - HN GLY 72 2.28 +/- 0.03 100.000% *100.0000% (0.89 4.24 20.95) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1321 (8.09, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 10.0, residual support = 68.1: T HN LEU 71 - HN GLY 72 2.39 +/- 0.06 99.990% * 99.3415% (0.88 10.00 68.09) = 100.000% kept HN ASP- 30 - HN GLY 72 12.76 +/- 0.27 0.004% * 0.0752% (0.33 0.02 0.02) = 0.000% T HN ASP- 54 - HN GLY 72 15.01 +/- 0.31 0.002% * 0.1456% (0.65 0.02 0.02) = 0.000% T HN GLU- 8 - HN GLY 72 13.57 +/- 0.21 0.003% * 0.0446% (0.20 0.02 0.02) = 0.000% HN THR 2 - HN GLY 72 16.75 +/- 1.01 0.001% * 0.1216% (0.54 0.02 0.02) = 0.000% HN THR 106 - HN GLY 72 38.61 +/- 5.14 0.000% * 0.1739% (0.77 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLY 72 66.46 +/-15.80 0.000% * 0.0976% (0.43 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1322 (4.14, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.771, support = 4.24, residual support = 20.9: O HA1 GLY 72 - HN GLY 72 2.89 +/- 0.02 99.997% * 98.1018% (0.77 4.24 20.95) = 100.000% kept HA GLU- 98 - HN GLY 72 22.39 +/- 2.15 0.001% * 0.2194% (0.37 0.02 0.02) = 0.000% HA VAL 84 - HN GLY 72 22.27 +/- 0.48 0.000% * 0.2598% (0.43 0.02 0.02) = 0.000% HA LYS+ 34 - HN GLY 72 18.67 +/- 0.23 0.001% * 0.0824% (0.14 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 72 22.97 +/- 0.59 0.000% * 0.1331% (0.22 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 72 23.73 +/- 0.30 0.000% * 0.1331% (0.22 0.02 0.02) = 0.000% HB THR 14 - HN GLY 72 25.05 +/- 0.87 0.000% * 0.1648% (0.27 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 72 58.70 +/-12.47 0.000% * 0.5232% (0.87 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLY 72 67.23 +/-16.62 0.000% * 0.2003% (0.33 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 72 65.18 +/-15.03 0.000% * 0.1821% (0.30 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1323 (0.88, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.214, support = 3.24, residual support = 14.7: QG1 VAL 73 - HN GLY 72 4.22 +/- 0.18 72.298% * 42.2798% (0.14 3.86 18.83) = 74.002% kept QD1 LEU 50 - HN GLY 72 5.20 +/- 0.10 20.645% * 51.8700% (0.43 1.50 2.80) = 25.925% kept QD1 LEU 7 - HN GLY 72 8.14 +/- 0.43 1.524% * 1.0317% (0.65 0.02 0.02) = 0.038% QD1 LEU 68 - HN GLY 72 6.51 +/- 0.07 5.424% * 0.2488% (0.16 0.02 12.65) = 0.033% QG2 THR 10 - HN GLY 72 15.42 +/- 0.30 0.031% * 1.1615% (0.73 0.02 0.02) = 0.001% QG2 VAL 38 - HN GLY 72 16.94 +/- 0.29 0.017% * 1.2325% (0.77 0.02 0.02) = 0.001% QG1 VAL 97 - HN GLY 72 16.87 +/- 2.34 0.030% * 0.2192% (0.14 0.02 0.02) = 0.000% QG1 VAL 39 - HN GLY 72 16.87 +/- 0.42 0.018% * 0.2192% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 72 18.21 +/- 1.12 0.012% * 0.3163% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 72 47.40 +/- 9.81 0.000% * 1.4208% (0.89 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1324 (4.39, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.881, support = 5.54, residual support = 34.9: HA ASP- 70 - HN GLY 72 3.76 +/- 0.05 99.548% * 98.2194% (0.88 5.54 34.94) = 99.999% kept HA LYS+ 58 - HN GLY 72 10.97 +/- 0.42 0.167% * 0.2168% (0.54 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLY 72 12.02 +/- 0.45 0.097% * 0.2456% (0.61 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 72 11.15 +/- 0.31 0.149% * 0.0994% (0.25 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 72 15.24 +/- 0.26 0.023% * 0.3450% (0.86 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 72 16.48 +/- 0.52 0.014% * 0.2596% (0.65 0.02 0.02) = 0.000% HB THR 42 - HN GLY 72 23.14 +/- 0.29 0.002% * 0.1342% (0.33 0.02 0.02) = 0.000% HA SER 103 - HN GLY 72 31.91 +/- 3.67 0.000% * 0.0626% (0.16 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 72 47.14 +/- 8.20 0.000% * 0.2732% (0.68 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 72 41.70 +/- 6.18 0.000% * 0.0552% (0.14 0.02 0.02) = 0.000% HA SER 113 - HN GLY 72 53.57 +/-10.83 0.000% * 0.0891% (0.22 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.19, residual support = 68.1: HB2 LEU 71 - HN GLY 72 3.33 +/- 0.03 99.915% * 99.4024% (0.88 8.19 68.09) = 100.000% kept HG3 PRO 23 - HN GLY 72 12.17 +/- 0.16 0.042% * 0.0681% (0.25 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 72 14.44 +/- 0.72 0.016% * 0.0836% (0.30 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 72 14.58 +/- 1.54 0.018% * 0.0429% (0.16 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 72 17.93 +/- 1.11 0.004% * 0.1387% (0.50 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLY 72 20.27 +/- 0.48 0.002% * 0.1962% (0.71 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 72 19.71 +/- 0.29 0.002% * 0.0681% (0.25 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.76, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.778, support = 8.06, residual support = 68.1: HB3 LEU 71 - HN GLY 72 4.19 +/- 0.06 66.487% * 41.4689% (0.71 7.67 68.09) = 60.746% kept QD1 LEU 71 - HN GLY 72 4.77 +/- 0.11 30.753% * 57.9301% (0.88 8.66 68.09) = 39.251% kept HB3 LYS+ 66 - HN GLY 72 7.53 +/- 0.13 1.983% * 0.0417% (0.27 0.02 2.51) = 0.002% HB2 LEU 61 - HN GLY 72 9.05 +/- 0.22 0.662% * 0.0710% (0.47 0.02 0.02) = 0.001% QB ARG+ 78 - HN GLY 72 12.59 +/- 0.11 0.091% * 0.1303% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLY 72 18.02 +/- 0.25 0.011% * 0.1032% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLY 72 17.65 +/- 0.40 0.012% * 0.0461% (0.30 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLY 72 23.21 +/- 0.52 0.002% * 0.0764% (0.50 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 72 39.91 +/- 6.71 0.000% * 0.1323% (0.87 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1327 (4.29, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 0.0189, residual support = 0.0189: HB2 SER 27 - HN GLY 72 10.64 +/- 0.36 66.948% * 21.1190% (0.86 0.02 0.02) = 84.920% kept HB THR 62 - HN GLY 72 13.85 +/- 0.21 13.828% * 11.5133% (0.47 0.02 0.02) = 9.562% kept HA SER 95 - HN GLY 72 14.50 +/- 0.58 10.676% * 3.3765% (0.14 0.02 0.02) = 2.165% HA LEU 35 - HN GLY 72 18.10 +/- 0.34 2.792% * 8.2131% (0.33 0.02 0.02) = 1.377% HA ASP- 55 - HN GLY 72 16.78 +/- 0.14 4.393% * 3.8325% (0.16 0.02 0.02) = 1.011% HA VAL 82 - HN GLY 72 20.50 +/- 0.26 1.321% * 11.5133% (0.47 0.02 0.02) = 0.914% HA LYS+ 109 - HN GLY 72 45.44 +/- 7.66 0.024% * 21.4501% (0.87 0.02 0.02) = 0.031% HA THR 111 - HN GLY 72 49.62 +/- 9.43 0.018% * 18.9823% (0.77 0.02 0.02) = 0.020% Distance limit 4.86 A violated in 20 structures by 5.45 A, eliminated. Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.601, support = 2.87, residual support = 3.69: QD LYS+ 66 - HN GLY 72 4.87 +/- 0.05 56.488% * 67.9775% (0.71 2.61 2.51) = 78.367% kept QD LYS+ 69 - HN GLY 72 5.30 +/- 0.66 37.841% * 27.9344% (0.20 3.85 7.95) = 21.573% kept QD LYS+ 58 - HN GLY 72 8.20 +/- 1.60 4.256% * 0.5845% (0.80 0.02 0.02) = 0.051% HB3 LYS+ 58 - HN GLY 72 9.35 +/- 0.26 1.160% * 0.2668% (0.36 0.02 0.02) = 0.006% HB3 GLN 49 - HN GLY 72 13.79 +/- 0.45 0.114% * 0.5443% (0.74 0.02 0.02) = 0.001% HB2 LEU 57 - HN GLY 72 15.75 +/- 0.31 0.050% * 0.6459% (0.88 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN GLY 72 15.49 +/- 0.85 0.056% * 0.4732% (0.65 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN GLY 72 17.26 +/- 0.77 0.030% * 0.6016% (0.82 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 72 23.70 +/- 0.92 0.004% * 0.3429% (0.47 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 72 52.21 +/-11.11 0.000% * 0.6289% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 8.71, residual support = 34.9: T HN ASP- 70 - HN GLY 72 3.72 +/- 0.07 99.922% * 99.4731% (0.80 8.71 34.94) = 100.000% kept HN ASP- 52 - HN GLY 72 12.90 +/- 0.18 0.059% * 0.0786% (0.27 0.02 0.02) = 0.000% HN ASP- 55 - HN GLY 72 15.92 +/- 0.26 0.017% * 0.1340% (0.47 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 72 22.96 +/- 1.79 0.002% * 0.1750% (0.61 0.02 0.02) = 0.000% HN SER 103 - HN GLY 72 31.59 +/- 3.22 0.000% * 0.1047% (0.37 0.02 0.02) = 0.000% HN THR 111 - HN GLY 72 48.55 +/- 8.95 0.000% * 0.0345% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1330 (7.52, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.503, support = 0.02, residual support = 0.02: HD21 ASN 29 - HN GLY 72 13.56 +/- 0.44 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.09 A violated in 20 structures by 8.47 A, eliminated. Peak unassigned. Peak 1331 (6.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QE TYR 22 - HN GLY 72 12.58 +/- 0.22 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.08 A, eliminated. Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 3.6, residual support = 12.6: HB3 LEU 68 - HN GLY 72 5.23 +/- 0.29 98.563% * 86.4605% (0.16 3.60 12.65) = 99.976% kept HG3 LYS+ 32 - HN GLY 72 14.96 +/- 1.25 0.231% * 2.5918% (0.84 0.02 0.02) = 0.007% QG2 THR 10 - HN GLY 72 15.42 +/- 0.30 0.156% * 2.5185% (0.82 0.02 0.02) = 0.005% QG2 THR 2 - HN GLY 72 12.80 +/- 0.40 0.506% * 0.7618% (0.25 0.02 0.02) = 0.005% QG2 THR 11 - HN GLY 72 16.99 +/- 0.22 0.088% * 2.7338% (0.89 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN GLY 72 15.46 +/- 0.21 0.154% * 1.1264% (0.37 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN GLY 72 18.32 +/- 0.20 0.056% * 2.6442% (0.86 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN GLY 72 14.80 +/- 0.47 0.207% * 0.4798% (0.16 0.02 0.02) = 0.001% QG2 THR 14 - HN GLY 72 19.41 +/- 0.42 0.040% * 0.6832% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 3.98, residual support = 18.8: QG2 VAL 73 - HN GLY 72 5.59 +/- 0.04 80.808% * 96.1275% (0.22 3.98 18.83) = 99.890% kept QD1 ILE 79 - HN GLY 72 7.75 +/- 0.18 11.372% * 0.4313% (0.20 0.02 0.02) = 0.063% QD1 LEU 31 - HN GLY 72 9.04 +/- 0.82 5.209% * 0.4830% (0.22 0.02 0.02) = 0.032% QG2 VAL 4 - HN GLY 72 11.89 +/- 0.16 0.874% * 0.4313% (0.20 0.02 0.02) = 0.005% QD1 ILE 48 - HN GLY 72 11.78 +/- 0.27 0.927% * 0.2989% (0.14 0.02 0.02) = 0.004% QD1 LEU 57 - HN GLY 72 13.29 +/- 0.64 0.472% * 0.4313% (0.20 0.02 0.02) = 0.003% QG1 VAL 82 - HN GLY 72 15.89 +/- 0.51 0.155% * 1.2532% (0.58 0.02 0.02) = 0.003% QG2 THR 10 - HN GLY 72 15.42 +/- 0.30 0.183% * 0.5436% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.09 A, kept. Peak 1334 (1.44, 6.90, 104.17 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 8.22, residual support = 90.9: HB3 LYS+ 58 - HN GLY 59 3.31 +/- 0.08 87.574% * 62.3750% (0.30 8.24 90.94) = 92.365% kept HG2 LYS+ 58 - HN GLY 59 4.63 +/- 0.22 12.161% * 37.1289% (0.18 8.05 90.94) = 7.635% kept HG2 ARG+ 78 - HN GLY 59 9.88 +/- 0.96 0.148% * 0.1270% (0.25 0.02 0.02) = 0.000% HG12 ILE 79 - HN GLY 59 10.67 +/- 0.31 0.080% * 0.0266% (0.05 0.02 0.02) = 0.000% HG13 ILE 9 - HN GLY 59 16.18 +/- 0.39 0.007% * 0.1404% (0.28 0.02 0.02) = 0.000% QB ALA 13 - HN GLY 59 15.56 +/- 0.37 0.008% * 0.1104% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN GLY 59 14.79 +/- 0.25 0.011% * 0.0682% (0.13 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 59 14.74 +/- 0.19 0.011% * 0.0235% (0.05 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1335 (4.40, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.217, support = 6.12, residual support = 44.0: O HA1 GLY 59 - HN GLY 59 2.95 +/- 0.01 72.313% * 47.3520% (0.25 4.71 24.69) = 70.811% kept O HA LYS+ 58 - HN GLY 59 3.47 +/- 0.02 27.418% * 51.4757% (0.13 9.54 90.94) = 29.187% kept HA GLN 56 - HN GLY 59 7.53 +/- 0.11 0.263% * 0.2089% (0.26 0.02 0.02) = 0.001% HA ASP- 70 - HN GLY 59 15.23 +/- 0.27 0.004% * 0.2223% (0.28 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 59 19.10 +/- 0.22 0.001% * 0.2089% (0.26 0.02 0.02) = 0.000% HB THR 42 - HN GLY 59 20.87 +/- 0.33 0.001% * 0.1267% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 59 19.63 +/- 0.31 0.001% * 0.0422% (0.05 0.02 0.02) = 0.000% HA SER 103 - HN GLY 59 34.43 +/- 4.15 0.000% * 0.0670% (0.08 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 59 49.71 +/- 8.66 0.000% * 0.1461% (0.18 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 59 44.26 +/- 6.97 0.000% * 0.0600% (0.08 0.02 0.02) = 0.000% HA SER 113 - HN GLY 59 56.29 +/-11.06 0.000% * 0.0904% (0.11 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1336 (1.85, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.245, support = 7.53, residual support = 79.4: HB2 LYS+ 58 - HN GLY 59 4.17 +/- 0.09 61.399% * 62.8260% (0.27 8.37 90.94) = 86.048% kept HB2 LEU 50 - HN GLY 59 4.78 +/- 0.25 27.830% * 14.5405% (0.15 3.57 12.70) = 9.027% kept QB GLU- 60 - HN GLY 59 5.63 +/- 0.10 10.096% * 21.8649% (0.19 4.04 29.95) = 4.924% HB VAL 82 - HN GLY 59 12.42 +/- 0.37 0.089% * 0.1640% (0.29 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLY 59 12.79 +/- 0.34 0.074% * 0.1640% (0.29 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 59 9.94 +/- 1.06 0.446% * 0.0258% (0.05 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 59 16.81 +/- 0.63 0.015% * 0.1658% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLY 59 15.50 +/- 0.47 0.024% * 0.0628% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 59 17.38 +/- 0.27 0.012% * 0.1015% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HN GLY 59 17.10 +/- 0.64 0.013% * 0.0331% (0.06 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 59 21.83 +/- 2.02 0.004% * 0.0516% (0.09 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1337 (0.95, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.301, support = 9.8, residual support = 143.5: HG LEU 57 - HN GLY 59 2.31 +/- 0.68 99.849% * 99.4851% (0.30 9.80 143.47) = 100.000% kept QG2 THR 10 - HN GLY 59 9.08 +/- 0.32 0.137% * 0.1924% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN GLY 59 14.57 +/- 0.65 0.006% * 0.2026% (0.30 0.02 0.02) = 0.000% QG2 VAL 43 - HN GLY 59 15.22 +/- 0.80 0.007% * 0.0506% (0.08 0.02 0.02) = 0.000% QD1 LEU 37 - HN GLY 59 19.56 +/- 0.47 0.001% * 0.0693% (0.10 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 10.0, residual support = 90.9: T HN LYS+ 58 - HN GLY 59 2.18 +/- 0.11 99.996% * 99.9008% (0.29 10.00 90.94) = 100.000% kept HN THR 10 - HN GLY 59 11.99 +/- 0.33 0.004% * 0.0992% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1339 (0.74, 6.90, 104.17 ppm): 4 chemical-shift based assignments, quality = 0.239, support = 0.0189, residual support = 0.0189: QD1 LEU 61 - HN GLY 59 6.32 +/- 0.51 65.426% * 24.2745% (0.23 0.02 0.02) = 62.567% kept QG2 ILE 48 - HN GLY 59 7.42 +/- 0.23 25.638% * 31.4823% (0.30 0.02 0.02) = 31.798% kept QG2 THR 10 - HN GLY 59 9.08 +/- 0.32 7.669% * 13.5892% (0.13 0.02 0.02) = 4.106% QD2 LEU 35 - HN GLY 59 12.31 +/- 0.59 1.266% * 30.6539% (0.29 0.02 0.02) = 1.529% Distance limit 5.15 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 7.46, residual support = 143.5: HA LEU 57 - HN GLY 59 3.57 +/- 0.06 100.000% *100.0000% (0.17 7.46 143.47) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1341 (0.14, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.261, support = 10.0, residual support = 143.5: QD2 LEU 57 - HN GLY 59 1.85 +/- 0.10 100.000% *100.0000% (0.26 10.00 143.47) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1342 (3.68, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 5.1, residual support = 24.7: O HA2 GLY 59 - HN GLY 59 2.39 +/- 0.04 99.999% * 99.6538% (0.29 5.10 24.69) = 100.000% kept HA VAL 43 - HN GLY 59 17.14 +/- 0.41 0.001% * 0.3462% (0.26 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1343 (6.89, 6.90, 104.17 ppm): 1 diagonal assignment: HN GLY 59 - HN GLY 59 (0.29) kept Peak 1345 (1.59, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.19, support = 8.16, residual support = 107.1: HB3 LYS+ 58 - HN GLY 59 3.31 +/- 0.08 69.747% * 18.1384% (0.12 8.24 90.94) = 58.166% kept HB2 LEU 57 - HN GLY 59 4.29 +/- 0.26 15.628% * 42.8746% (0.29 8.03 143.47) = 30.806% kept QD LYS+ 58 - HN GLY 59 5.22 +/- 0.65 6.219% * 38.4423% (0.26 8.13 90.94) = 10.992% kept HB3 GLN 49 - HN GLY 59 5.13 +/- 0.84 8.282% * 0.0946% (0.26 0.02 0.02) = 0.036% HG2 ARG+ 47 - HN GLY 59 10.31 +/- 0.68 0.082% * 0.0978% (0.27 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLY 59 11.85 +/- 0.25 0.034% * 0.0910% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLY 59 18.21 +/- 0.74 0.003% * 0.0749% (0.21 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLY 59 16.10 +/- 0.69 0.006% * 0.0216% (0.06 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 59 23.11 +/- 0.63 0.001% * 0.0617% (0.17 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 59 54.60 +/-11.14 0.000% * 0.1031% (0.28 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.14, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.24, support = 0.0181, residual support = 0.0181: QG2 THR 10 - HN GLY 59 9.08 +/- 0.32 50.254% * 15.1957% (0.26 0.02 0.02) = 50.005% kept HG3 ARG+ 78 - HN GLY 59 9.65 +/- 1.02 37.523% * 16.5280% (0.28 0.02 0.02) = 40.611% kept HB3 LEU 68 - HN GLY 59 14.04 +/- 0.68 3.966% * 16.5280% (0.28 0.02 0.02) = 4.292% QG2 THR 14 - HN GLY 59 14.60 +/- 0.51 2.892% * 14.9551% (0.25 0.02 0.02) = 2.832% HG2 ARG+ 74 - HN GLY 59 14.54 +/- 0.67 3.133% * 4.4645% (0.08 0.02 0.02) = 0.916% HB3 LYS+ 20 - HN GLY 59 16.99 +/- 0.28 1.175% * 11.5825% (0.19 0.02 0.02) = 0.891% QG2 THR 2 - HN GLY 59 20.70 +/- 0.30 0.364% * 14.3368% (0.24 0.02 0.02) = 0.342% HG3 LYS+ 20 - HN GLY 59 18.60 +/- 0.32 0.683% * 2.4231% (0.04 0.02 0.02) = 0.108% QG2 THR 111 - HN GLY 59 42.95 +/- 8.46 0.010% * 3.9862% (0.07 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.161, support = 8.21, residual support = 90.9: HB3 LYS+ 58 - HN GLY 59 3.31 +/- 0.08 93.018% * 34.0344% (0.14 8.24 90.94) = 88.108% kept HG3 LYS+ 58 - HN GLY 59 5.19 +/- 0.24 6.555% * 65.1818% (0.28 8.00 90.94) = 11.891% kept QG2 THR 10 - HN GLY 59 9.08 +/- 0.32 0.223% * 0.0597% (0.10 0.02 0.02) = 0.000% QG LYS+ 92 - HN GLY 59 13.18 +/- 2.83 0.078% * 0.0531% (0.09 0.02 0.02) = 0.000% HG12 ILE 48 - HN GLY 59 11.10 +/- 0.26 0.066% * 0.0587% (0.10 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLY 59 12.44 +/- 0.45 0.034% * 0.0479% (0.08 0.02 0.02) = 0.000% HB3 LEU 35 - HN GLY 59 14.65 +/- 0.39 0.013% * 0.1114% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN GLY 59 17.67 +/- 0.33 0.004% * 0.1688% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLY 59 16.28 +/- 0.29 0.007% * 0.0479% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN GLY 59 20.54 +/- 0.40 0.002% * 0.1250% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 59 65.82 +/-15.13 0.000% * 0.1114% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1348 (5.16, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 3.54, residual support = 3.54: HA PHE 51 - HN GLY 59 5.09 +/- 0.17 99.656% * 99.0135% (0.17 3.54 3.54) = 99.997% kept HA LEU 7 - HN GLY 59 13.11 +/- 0.27 0.344% * 0.9865% (0.30 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1352 (9.78, 9.78, 127.15 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.86) kept Peak 1364 (9.48, 9.49, 128.40 ppm): 1 diagonal assignment: HN LYS+ 58 - HN LYS+ 58 (0.97) kept Peak 1365 (3.42, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.671, support = 10.0, residual support = 192.4: O HA LEU 57 - HN LYS+ 58 2.21 +/- 0.01 100.000% *100.0000% (0.67 10.00 192.43) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.43, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 9.65, residual support = 269.5: O HB3 LYS+ 58 - HN LYS+ 58 2.43 +/- 0.12 68.510% * 53.9369% (0.96 9.92 269.48) = 72.028% kept HG2 LYS+ 58 - HN LYS+ 58 2.86 +/- 0.34 31.411% * 45.6845% (0.90 8.96 269.48) = 27.971% kept HG2 ARG+ 78 - HN LYS+ 58 8.59 +/- 0.86 0.041% * 0.0538% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 58 8.59 +/- 0.28 0.034% * 0.0158% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LYS+ 58 15.03 +/- 0.24 0.001% * 0.0884% (0.78 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 58 15.72 +/- 0.29 0.001% * 0.1082% (0.96 0.02 0.02) = 0.000% HG13 ILE 9 - HN LYS+ 58 15.51 +/- 0.29 0.001% * 0.0670% (0.59 0.02 0.02) = 0.000% QB ALA 65 - HN LYS+ 58 15.56 +/- 0.21 0.001% * 0.0454% (0.40 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1367 (5.13, 9.49, 128.40 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 9.08, residual support = 76.1: HA PHE 51 - HN LYS+ 58 2.99 +/- 0.09 99.952% * 99.6753% (0.92 9.08 76.10) = 100.000% kept HA LEU 7 - HN LYS+ 58 11.59 +/- 0.19 0.030% * 0.0954% (0.40 0.02 0.02) = 0.000% HA THR 11 - HN LYS+ 58 13.19 +/- 0.29 0.014% * 0.1501% (0.63 0.02 0.02) = 0.000% HA MET 46 - HN LYS+ 58 15.82 +/- 0.24 0.005% * 0.0792% (0.33 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1368 (6.89, 9.49, 128.40 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 10.0, residual support = 90.9: T HN GLY 59 - HN LYS+ 58 2.18 +/- 0.11 99.986% * 99.9040% (0.97 10.00 90.94) = 100.000% kept HE22 GLN 56 - HN LYS+ 58 9.77 +/- 0.66 0.014% * 0.0273% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HN LYS+ 58 17.61 +/- 1.31 0.000% * 0.0688% (0.33 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.86, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 9.44, residual support = 247.7: O HB2 LYS+ 58 - HN LYS+ 58 3.60 +/- 0.05 62.597% * 83.4648% (0.92 10.00 269.48) = 90.203% kept HB2 LEU 50 - HN LYS+ 58 3.95 +/- 0.13 36.408% * 15.5821% (0.40 4.30 46.81) = 9.795% kept QB GLU- 60 - HN LYS+ 58 7.43 +/- 0.13 0.819% * 0.1281% (0.71 0.02 1.02) = 0.002% HB VAL 82 - HN LYS+ 58 13.01 +/- 0.22 0.028% * 0.1669% (0.92 0.02 0.02) = 0.000% QB LYS+ 32 - HN LYS+ 58 13.36 +/- 0.30 0.024% * 0.1669% (0.92 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 58 11.24 +/- 1.12 0.094% * 0.0349% (0.19 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 58 15.41 +/- 0.64 0.010% * 0.1703% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 58 16.81 +/- 0.32 0.006% * 0.1212% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 58 16.09 +/- 0.47 0.008% * 0.0545% (0.30 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 58 17.47 +/- 0.66 0.005% * 0.0440% (0.24 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 58 22.96 +/- 1.93 0.001% * 0.0662% (0.37 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.14, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 10.0, residual support = 192.4: QD2 LEU 57 - HN LYS+ 58 2.18 +/- 0.18 100.000% *100.0000% (0.75 10.00 192.43) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.60, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.364, support = 9.76, residual support = 269.4: O HB3 LYS+ 58 - HN LYS+ 58 2.43 +/- 0.12 84.315% * 44.0887% (0.35 9.92 269.48) = 85.090% kept QD LYS+ 58 - HN LYS+ 58 3.96 +/- 0.79 11.931% * 54.5373% (0.48 8.91 269.48) = 14.894% kept HB2 LEU 57 - HN LYS+ 58 4.31 +/- 0.04 2.735% * 0.1728% (0.67 0.02 192.43) = 0.011% HB3 GLN 49 - HN LYS+ 58 5.56 +/- 0.98 0.996% * 0.2494% (0.97 0.02 0.02) = 0.006% QD LYS+ 66 - HN LYS+ 58 12.29 +/- 0.28 0.005% * 0.2511% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 58 11.81 +/- 0.58 0.007% * 0.1324% (0.51 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 58 10.84 +/- 0.18 0.011% * 0.0560% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 58 18.10 +/- 0.71 0.001% * 0.0777% (0.30 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 58 23.20 +/- 0.60 0.000% * 0.2323% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LYS+ 58 22.73 +/- 0.72 0.000% * 0.0498% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 58 54.62 +/-11.64 0.000% * 0.1526% (0.59 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1372 (4.38, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.875, support = 10.0, residual support = 269.5: O HA LYS+ 58 - HN LYS+ 58 2.91 +/- 0.02 94.603% * 98.9904% (0.88 10.00 269.48) = 99.995% kept HA1 GLY 59 - HN LYS+ 58 4.87 +/- 0.09 4.301% * 0.0829% (0.37 0.02 90.94) = 0.004% HA GLN 56 - HN LYS+ 58 6.12 +/- 0.05 1.086% * 0.0908% (0.40 0.02 0.02) = 0.001% HA ASP- 70 - HN LYS+ 58 15.04 +/- 0.27 0.005% * 0.2038% (0.90 0.02 0.02) = 0.000% HA ASP- 30 - HN LYS+ 58 19.40 +/- 0.13 0.001% * 0.2130% (0.94 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 58 18.56 +/- 0.34 0.001% * 0.1250% (0.55 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 58 17.59 +/- 0.38 0.002% * 0.0437% (0.19 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 58 21.91 +/- 0.25 0.001% * 0.0341% (0.15 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 58 50.01 +/- 9.03 0.000% * 0.2164% (0.96 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.94, 9.49, 128.40 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 10.0, residual support = 192.4: HG LEU 57 - HN LYS+ 58 3.41 +/- 0.43 97.991% * 99.0671% (0.71 10.00 192.43) = 99.997% kept QG2 THR 10 - HN LYS+ 58 8.59 +/- 0.28 0.542% * 0.2532% (0.91 0.02 0.02) = 0.001% QG1 VAL 73 - HN LYS+ 58 7.26 +/- 0.24 1.380% * 0.0842% (0.30 0.02 0.02) = 0.001% HG3 ARG+ 74 - HN LYS+ 58 13.14 +/- 0.60 0.038% * 0.2085% (0.75 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 58 13.72 +/- 0.78 0.037% * 0.0842% (0.30 0.02 0.02) = 0.000% QD1 LEU 37 - HN LYS+ 58 19.47 +/- 0.50 0.004% * 0.2185% (0.78 0.02 0.02) = 0.000% QG1 VAL 97 - HN LYS+ 58 19.65 +/- 1.89 0.008% * 0.0842% (0.30 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1375 (0.71, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 10.0, residual support = 192.4: QD1 LEU 57 - HN LYS+ 58 4.24 +/- 0.67 83.923% * 99.1426% (0.92 10.00 192.43) = 99.971% kept QD1 ILE 79 - HN LYS+ 58 6.34 +/- 0.18 9.214% * 0.1983% (0.92 0.02 0.02) = 0.022% QG2 VAL 73 - HN LYS+ 58 8.45 +/- 0.16 1.652% * 0.1935% (0.90 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 58 8.59 +/- 0.28 1.479% * 0.0737% (0.34 0.02 0.02) = 0.001% QG2 ILE 48 - HN LYS+ 58 7.69 +/- 0.18 2.878% * 0.0367% (0.17 0.02 0.02) = 0.001% QG1 VAL 82 - HN LYS+ 58 10.00 +/- 0.40 0.630% * 0.1103% (0.51 0.02 0.02) = 0.001% QD2 LEU 35 - HN LYS+ 58 12.01 +/- 0.56 0.205% * 0.0467% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN LYS+ 58 17.85 +/- 0.29 0.019% * 0.1983% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.26, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 7.73, residual support = 47.4: T HN ASP- 52 - HN LYS+ 58 4.82 +/- 0.10 95.935% * 98.6881% (0.51 7.73 47.35) = 99.993% kept HN ASP- 55 - HN LYS+ 58 8.27 +/- 0.13 3.803% * 0.1498% (0.30 0.02 0.02) = 0.006% HN ASP- 90 - HN LYS+ 58 15.58 +/- 2.26 0.161% * 0.4351% (0.88 0.02 0.02) = 0.001% HN ASP- 70 - HN LYS+ 58 15.16 +/- 0.22 0.099% * 0.4841% (0.97 0.02 0.02) = 0.001% HN SER 103 - HN LYS+ 58 34.75 +/- 4.15 0.001% * 0.1080% (0.22 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 58 51.39 +/- 9.63 0.000% * 0.1349% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (3.66, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.171, support = 7.07, residual support = 90.9: HA2 GLY 59 - HN LYS+ 58 4.54 +/- 0.14 100.000% *100.0000% (0.17 7.07 90.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (6.71, 9.49, 128.40 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 8.78, residual support = 76.1: QD PHE 51 - HN LYS+ 58 4.06 +/- 0.20 99.885% * 99.6873% (0.67 8.78 76.10) = 100.000% kept QD TYR 5 - HN LYS+ 58 12.64 +/- 0.22 0.115% * 0.3127% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (4.58, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1380 (8.15, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1381 (2.02, 9.13, 124.51 ppm): 28 chemical-shift based assignments, quality = 0.743, support = 4.16, residual support = 89.7: O HB ILE 9 - HN ILE 9 2.49 +/- 0.06 48.825% * 70.9708% (0.76 4.84 107.06) = 76.547% kept QB MET 18 - HN ILE 9 2.59 +/- 0.29 41.367% * 25.6542% (0.68 1.95 33.04) = 23.443% kept HG3 GLU- 60 - HN ILE 48 3.55 +/- 0.53 8.538% * 0.0304% (0.08 0.02 14.11) = 0.006% HB ILE 79 - HN ILE 9 5.43 +/- 0.17 0.462% * 0.3207% (0.83 0.02 9.44) = 0.003% HB2 GLU- 19 - HN ILE 9 6.14 +/- 0.24 0.223% * 0.1869% (0.48 0.02 0.02) = 0.001% HG3 MET 46 - HN ILE 48 7.39 +/- 1.19 0.173% * 0.0288% (0.07 0.02 11.96) = 0.000% HB3 LYS+ 34 - HN ILE 9 9.89 +/- 0.41 0.012% * 0.3443% (0.89 0.02 0.02) = 0.000% HG3 GLN 49 - HN ILE 48 5.95 +/- 0.71 0.362% * 0.0085% (0.02 0.02 52.32) = 0.000% HG3 MET 46 - HN ILE 9 13.02 +/- 0.27 0.002% * 0.3632% (0.94 0.02 0.02) = 0.000% HB ILE 79 - HN ILE 48 9.49 +/- 0.09 0.016% * 0.0254% (0.07 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 9 15.97 +/- 0.70 0.001% * 0.3839% (1.00 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 9 13.85 +/- 0.31 0.002% * 0.1441% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - HN ILE 9 13.48 +/- 0.33 0.002% * 0.1067% (0.28 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 48 12.98 +/- 0.19 0.002% * 0.0232% (0.06 0.02 0.02) = 0.000% QB MET 18 - HN ILE 48 12.99 +/- 0.16 0.002% * 0.0209% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 48 13.73 +/- 0.22 0.002% * 0.0273% (0.07 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 48 14.52 +/- 2.19 0.003% * 0.0160% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 48 16.66 +/- 2.55 0.001% * 0.0254% (0.07 0.02 0.02) = 0.000% QG MET 96 - HN ILE 48 13.74 +/- 1.34 0.002% * 0.0136% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 9 24.10 +/- 2.65 0.000% * 0.3207% (0.83 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 48 14.16 +/- 0.58 0.001% * 0.0114% (0.03 0.02 0.02) = 0.000% QG MET 96 - HN ILE 9 22.66 +/- 1.41 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 9 24.61 +/- 2.57 0.000% * 0.2020% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN ILE 9 28.41 +/- 4.52 0.000% * 0.2484% (0.64 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ILE 48 18.87 +/- 0.33 0.000% * 0.0148% (0.04 0.02 0.02) = 0.000% QG MET 102 - HN ILE 48 23.29 +/- 3.92 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 9 50.61 +/-14.34 0.000% * 0.2934% (0.76 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 48 52.50 +/- 9.74 0.000% * 0.0232% (0.06 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1382 (5.03, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 2.42, residual support = 4.85: O HA GLU- 8 - HN ILE 9 2.30 +/- 0.02 99.969% * 99.2815% (0.60 2.42 4.85) = 100.000% kept HA PHE 16 - HN ILE 9 9.02 +/- 0.23 0.028% * 0.6056% (0.45 0.02 0.02) = 0.000% HA GLU- 8 - HN ILE 48 14.16 +/- 0.17 0.002% * 0.0649% (0.05 0.02 0.02) = 0.000% HA PHE 16 - HN ILE 48 18.35 +/- 0.33 0.000% * 0.0480% (0.04 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1383 (1.84, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.254, support = 1.86, residual support = 8.17: QB GLU- 60 - HN ILE 48 4.95 +/- 0.48 43.166% * 4.1168% (0.01 3.40 14.11) = 32.301% kept HG3 PRO 17 - HN ILE 9 7.70 +/- 0.40 3.181% * 38.3719% (0.72 0.60 0.14) = 22.185% kept HG LEU 35 - HN ILE 9 7.02 +/- 0.46 5.670% * 15.5215% (0.48 0.37 3.26) = 15.997% kept HB3 MET 46 - HN ILE 48 6.46 +/- 0.65 9.831% * 6.6873% (0.02 3.13 11.96) = 11.950% kept HG2 LYS+ 32 - HN ILE 48 7.93 +/- 0.55 3.203% * 14.1832% (0.07 2.28 12.17) = 8.259% kept QB LYS+ 32 - HN ILE 48 5.50 +/- 0.19 22.671% * 1.2544% (0.06 0.24 12.17) = 5.169% kept HB2 LEU 35 - HN ILE 9 8.50 +/- 0.55 1.780% * 11.6240% (0.48 0.27 3.26) = 3.761% HB VAL 82 - HN ILE 48 7.59 +/- 0.62 4.238% * 0.1058% (0.06 0.02 15.82) = 0.081% QB LYS+ 32 - HN ILE 9 11.30 +/- 0.29 0.297% * 1.3351% (0.76 0.02 0.02) = 0.072% HB VAL 82 - HN ILE 9 11.57 +/- 0.87 0.270% * 1.3351% (0.76 0.02 0.02) = 0.066% HB2 LEU 50 - HN ILE 9 12.79 +/- 0.18 0.139% * 1.6859% (0.96 0.02 0.02) = 0.043% HB2 LEU 35 - HN ILE 48 8.17 +/- 0.36 2.137% * 0.0674% (0.04 0.02 0.02) = 0.026% HG2 LYS+ 32 - HN ILE 9 13.82 +/- 0.35 0.090% * 1.5667% (0.89 0.02 0.02) = 0.026% HG LEU 35 - HN ILE 48 8.57 +/- 0.75 1.824% * 0.0674% (0.04 0.02 0.02) = 0.022% HB2 LEU 50 - HN ILE 48 9.35 +/- 0.11 0.916% * 0.1336% (0.08 0.02 1.34) = 0.022% HB3 MET 46 - HN ILE 9 13.74 +/- 0.52 0.091% * 0.5392% (0.31 0.02 0.02) = 0.009% HB2 LYS+ 58 - HN ILE 9 15.51 +/- 0.17 0.044% * 0.6556% (0.37 0.02 0.02) = 0.005% HB2 LYS+ 58 - HN ILE 48 10.99 +/- 0.52 0.359% * 0.0520% (0.03 0.02 0.02) = 0.003% QB GLU- 60 - HN ILE 9 15.35 +/- 0.48 0.046% * 0.3059% (0.17 0.02 0.02) = 0.003% HB2 LYS+ 69 - HN ILE 9 19.38 +/- 0.52 0.012% * 0.2695% (0.15 0.02 0.02) = 0.001% HG3 PRO 17 - HN ILE 48 17.95 +/- 0.61 0.019% * 0.1005% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ILE 48 18.08 +/- 0.40 0.018% * 0.0214% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (9.13, 9.13, 124.51 ppm): 2 diagonal assignments: HN ILE 9 - HN ILE 9 (0.99) kept HN ILE 48 - HN ILE 48 (0.02) kept Peak 1385 (1.49, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.706, support = 3.98, residual support = 104.5: HG12 ILE 9 - HN ILE 9 2.65 +/- 0.41 86.956% * 82.5980% (0.72 4.08 107.06) = 97.562% kept HB3 ARG+ 47 - HN ILE 48 3.91 +/- 0.38 12.022% * 14.9204% (0.07 7.53 45.11) = 2.437% HB2 LYS+ 21 - HN ILE 9 9.35 +/- 0.46 0.063% * 0.4464% (0.80 0.02 0.65) = 0.000% HG12 ILE 79 - HN ILE 9 7.78 +/- 0.20 0.166% * 0.1550% (0.28 0.02 9.44) = 0.000% QD LYS+ 32 - HN ILE 48 6.36 +/- 0.54 0.642% * 0.0123% (0.02 0.02 12.17) = 0.000% QG LYS+ 33 - HN ILE 9 13.53 +/- 0.59 0.006% * 0.5381% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN ILE 9 13.36 +/- 0.48 0.007% * 0.5000% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 14.00 +/- 0.18 0.005% * 0.5119% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 9.89 +/- 0.31 0.036% * 0.0406% (0.07 0.02 0.02) = 0.000% HG12 ILE 79 - HN ILE 48 8.89 +/- 0.15 0.073% * 0.0123% (0.02 0.02 0.02) = 0.000% QD LYS+ 32 - HN ILE 9 13.65 +/- 0.51 0.006% * 0.1550% (0.28 0.02 0.02) = 0.000% QG LYS+ 33 - HN ILE 48 12.29 +/- 0.31 0.011% * 0.0426% (0.08 0.02 0.84) = 0.000% HG12 ILE 9 - HN ILE 48 13.18 +/- 0.31 0.008% * 0.0321% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 18.60 +/- 0.24 0.001% * 0.0354% (0.06 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1386 (0.85, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.932, support = 4.63, residual support = 106.8: QD1 ILE 9 - HN ILE 9 2.64 +/- 0.06 83.915% * 39.3889% (0.94 4.60 107.06) = 89.173% kept QG2 ILE 9 - HN ILE 9 3.76 +/- 0.01 9.994% * 39.2971% (0.86 5.00 107.06) = 10.595% kept QG2 THR 10 - HN ILE 9 6.38 +/- 0.03 0.421% * 20.0091% (0.74 2.99 48.00) = 0.227% QG2 ILE 79 - HN ILE 9 5.46 +/- 0.18 1.102% * 0.1026% (0.56 0.02 9.44) = 0.003% QG2 VAL 84 - HN ILE 48 4.67 +/- 0.24 2.893% * 0.0087% (0.05 0.02 0.02) = 0.001% QD1 LEU 7 - HN ILE 9 6.90 +/- 0.10 0.264% * 0.0882% (0.48 0.02 0.65) = 0.001% QD2 LEU 37 - HN ILE 9 9.47 +/- 0.73 0.043% * 0.1749% (0.96 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 9 10.04 +/- 0.41 0.029% * 0.1796% (0.99 0.02 0.02) = 0.000% QG2 ILE 79 - HN ILE 48 5.97 +/- 0.09 0.624% * 0.0081% (0.04 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 9 9.99 +/- 0.35 0.029% * 0.1514% (0.83 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 48 6.70 +/- 0.21 0.317% * 0.0129% (0.07 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 9 10.90 +/- 0.19 0.017% * 0.1316% (0.72 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 48 8.30 +/- 0.30 0.088% * 0.0120% (0.07 0.02 0.02) = 0.000% QD1 ILE 9 - HN ILE 48 9.19 +/- 0.19 0.048% * 0.0136% (0.07 0.02 0.02) = 0.000% QG2 ILE 9 - HN ILE 48 9.08 +/- 0.20 0.051% * 0.0125% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 0.060% * 0.0106% (0.06 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 9 13.33 +/- 0.18 0.005% * 0.1099% (0.60 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 48 9.51 +/- 0.11 0.039% * 0.0104% (0.06 0.02 1.34) = 0.000% QG1 VAL 84 - HN ILE 9 15.70 +/- 0.26 0.002% * 0.1625% (0.89 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 48 10.75 +/- 0.38 0.019% * 0.0142% (0.08 0.02 0.02) = 0.000% QD1 LEU 7 - HN ILE 48 10.59 +/- 0.74 0.022% * 0.0070% (0.04 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 48 12.21 +/- 0.84 0.009% * 0.0139% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 9 17.71 +/- 0.18 0.001% * 0.0745% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 48 12.11 +/- 0.46 0.009% * 0.0059% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1387 (5.52, 9.13, 124.51 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 5.27, residual support = 107.1: O HA ILE 9 - HN ILE 9 2.91 +/- 0.00 99.956% * 99.9700% (0.83 5.27 107.06) = 100.000% kept HA ILE 9 - HN ILE 48 10.54 +/- 0.15 0.044% * 0.0300% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1388 (8.85, 9.13, 124.51 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 4.81, residual support = 33.0: T HN MET 18 - HN ILE 9 2.71 +/- 0.21 96.140% * 99.3265% (0.86 4.81 33.04) = 100.000% kept HN THR 62 - HN ILE 48 5.02 +/- 0.57 3.838% * 0.0094% (0.02 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 9 12.11 +/- 0.12 0.013% * 0.4750% (0.99 0.02 0.02) = 0.000% HN THR 62 - HN ILE 9 15.79 +/- 0.48 0.003% * 0.1187% (0.25 0.02 0.02) = 0.000% T HN MET 18 - HN ILE 48 14.64 +/- 0.24 0.004% * 0.0327% (0.07 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 48 17.16 +/- 0.36 0.002% * 0.0376% (0.08 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 2.42, residual support = 4.85: HN GLU- 8 - HN ILE 9 4.52 +/- 0.02 99.529% * 96.5487% (0.98 2.42 4.85) = 99.999% kept HN GLY 25 - HN ILE 9 16.69 +/- 0.25 0.040% * 0.5902% (0.72 0.02 0.02) = 0.000% HN GLU- 8 - HN ILE 48 12.85 +/- 0.25 0.191% * 0.0631% (0.08 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 9 17.59 +/- 0.15 0.029% * 0.3050% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 9 20.64 +/- 0.41 0.011% * 0.7050% (0.86 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 48 13.60 +/- 0.43 0.138% * 0.0242% (0.03 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 48 17.55 +/- 0.45 0.030% * 0.0468% (0.06 0.02 0.02) = 0.000% HN THR 106 - HN ILE 9 35.50 +/- 8.19 0.001% * 0.4930% (0.60 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 9 27.56 +/- 2.81 0.002% * 0.2772% (0.34 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 48 19.89 +/- 2.91 0.024% * 0.0220% (0.03 0.02 0.02) = 0.000% HN THR 2 - HN ILE 48 25.97 +/- 1.23 0.003% * 0.0559% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 9 61.65 +/-17.11 0.000% * 0.7689% (0.94 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 33.42 +/- 6.00 0.001% * 0.0391% (0.05 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 48 64.08 +/-12.16 0.000% * 0.0609% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (1.05, 9.13, 124.51 ppm): 8 chemical-shift based assignments, quality = 0.89, support = 2.89, residual support = 45.6: QG2 THR 10 - HN ILE 9 6.38 +/- 0.03 20.194% * 88.6445% (0.98 2.99 48.00) = 90.536% kept QB ALA 81 - HN ILE 48 5.49 +/- 0.08 49.789% * 2.9983% (0.04 2.39 28.69) = 7.550% kept HB3 LEU 50 - HN ILE 48 8.15 +/- 0.12 4.660% * 6.7641% (0.08 2.89 1.34) = 1.594% QB ALA 81 - HN ILE 9 6.53 +/- 0.20 17.710% * 0.3172% (0.52 0.02 3.40) = 0.284% HB3 LEU 50 - HN ILE 9 11.92 +/- 0.21 0.475% * 0.5910% (0.98 0.02 0.02) = 0.014% QD2 LEU 71 - HN ILE 48 8.39 +/- 0.43 4.154% * 0.0468% (0.08 0.02 0.02) = 0.010% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 2.877% * 0.0470% (0.08 0.02 0.02) = 0.007% QD2 LEU 71 - HN ILE 9 14.58 +/- 0.20 0.142% * 0.5910% (0.98 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.33, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.0603, support = 3.84, residual support = 14.1: HG2 GLU- 60 - HN ILE 48 3.27 +/- 0.59 99.974% * 92.2343% (0.06 3.84 14.11) = 99.999% kept HG2 GLU- 60 - HN ILE 9 15.25 +/- 0.41 0.014% * 6.0694% (0.76 0.02 0.02) = 0.001% HG2 GLN 56 - HN ILE 9 17.87 +/- 0.41 0.006% * 1.5717% (0.20 0.02 0.02) = 0.000% HG2 GLN 56 - HN ILE 48 17.54 +/- 0.72 0.006% * 0.1245% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 6.6, residual support = 74.3: O HA GLN 49 - HN LEU 50 2.30 +/- 0.04 100.000% * 98.8511% (0.19 6.60 74.32) = 100.000% kept HA GLN 49 - HN ARG+ 110 45.21 +/- 8.66 0.000% * 1.1489% (0.71 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1395 (4.28, 8.40, 122.50 ppm): 14 chemical-shift based assignments, quality = 0.879, support = 1.0, residual support = 4.2: O HA LYS+ 109 - HN ARG+ 110 2.18 +/- 0.00 99.243% * 90.1062% (0.88 1.00 4.20) = 99.984% kept HA THR 111 - HN ARG+ 110 5.00 +/- 0.32 0.729% * 1.9917% (0.97 0.02 1.00) = 0.016% HB THR 62 - HN LEU 50 10.47 +/- 0.16 0.008% * 0.4700% (0.23 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 50 9.58 +/- 0.27 0.014% * 0.1167% (0.06 0.02 0.02) = 0.000% HA LEU 35 - HN LEU 50 13.67 +/- 0.32 0.002% * 0.4005% (0.20 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 50 14.19 +/- 0.42 0.001% * 0.3390% (0.17 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 50 12.24 +/- 0.28 0.003% * 0.1037% (0.05 0.02 0.02) = 0.000% HA LEU 35 - HN ARG+ 110 36.58 +/-10.44 0.000% * 1.5357% (0.75 0.02 0.02) = 0.000% HB2 SER 27 - HN ARG+ 110 38.86 +/- 6.36 0.000% * 1.2999% (0.63 0.02 0.02) = 0.000% HA VAL 82 - HN ARG+ 110 40.37 +/-10.69 0.000% * 0.3977% (0.19 0.02 0.02) = 0.000% HB THR 62 - HN ARG+ 110 42.90 +/- 5.98 0.000% * 1.8021% (0.88 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 50 45.30 +/- 8.57 0.000% * 0.4700% (0.23 0.02 0.02) = 0.000% HA LEU 71 - HN ARG+ 110 45.98 +/- 7.34 0.000% * 0.4474% (0.22 0.02 0.02) = 0.000% HA THR 111 - HN LEU 50 49.57 +/- 9.82 0.000% * 0.5194% (0.25 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1396 (3.93, 8.31, 122.50 ppm): 7 chemical-shift based assignments, quality = 0.162, support = 7.5, residual support = 184.1: O HA LEU 28 - HN LEU 28 2.74 +/- 0.02 83.957% * 43.4897% (0.15 7.64 216.28) = 80.746% kept HB3 SER 27 - HN LEU 28 3.62 +/- 0.11 15.956% * 54.5643% (0.21 6.91 49.01) = 19.254% kept HD3 PRO 23 - HN LEU 28 8.78 +/- 0.13 0.077% * 0.3909% (0.52 0.02 0.02) = 0.001% HA GLU- 36 - HN LEU 28 13.15 +/- 0.25 0.007% * 0.3514% (0.46 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 28 17.47 +/- 0.30 0.001% * 0.3714% (0.49 0.02 0.02) = 0.000% QA GLY 86 - HN LEU 28 18.98 +/- 0.57 0.001% * 0.5014% (0.66 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 28 19.67 +/- 0.63 0.001% * 0.3309% (0.44 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.35, 8.31, 122.50 ppm): 12 chemical-shift based assignments, quality = 0.532, support = 7.73, residual support = 216.3: O HB3 LEU 28 - HN LEU 28 3.35 +/- 0.32 47.892% * 73.6005% (0.65 7.59 216.28) = 72.975% kept HG LEU 28 - HN LEU 28 3.36 +/- 0.87 51.977% * 25.1139% (0.21 8.10 216.28) = 27.024% kept HB3 LEU 35 - HN LEU 28 10.89 +/- 0.67 0.045% * 0.1300% (0.44 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 28 11.82 +/- 0.29 0.023% * 0.1536% (0.52 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 28 12.97 +/- 0.79 0.014% * 0.1901% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 28 12.79 +/- 0.38 0.015% * 0.1289% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 28 13.67 +/- 0.27 0.010% * 0.1939% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 28 14.05 +/- 0.50 0.009% * 0.0620% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 28 14.10 +/- 0.25 0.008% * 0.0501% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 14.53 +/- 0.44 0.007% * 0.0568% (0.19 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 28 34.29 +/- 5.64 0.000% * 0.1901% (0.64 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 28 59.59 +/-13.20 0.000% * 0.1300% (0.44 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1398 (2.10, 8.31, 122.50 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 7.59, residual support = 216.3: O HB2 LEU 28 - HN LEU 28 2.27 +/- 0.15 99.974% * 99.5510% (0.67 7.59 216.28) = 100.000% kept HB VAL 43 - HN LEU 28 10.30 +/- 0.86 0.014% * 0.0993% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN LEU 28 10.50 +/- 0.21 0.011% * 0.0993% (0.25 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 28 21.61 +/- 0.93 0.000% * 0.2504% (0.64 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1399 (4.69, 8.31, 122.50 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 7.1, residual support = 49.0: O HA SER 27 - HN LEU 28 2.40 +/- 0.06 99.739% * 99.0389% (0.56 7.10 49.01) = 99.999% kept HA ASP- 63 - HN LEU 28 6.54 +/- 0.28 0.260% * 0.2997% (0.61 0.02 10.90) = 0.001% HA ASP- 52 - HN LEU 28 18.01 +/- 0.34 0.001% * 0.1498% (0.30 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 28 21.05 +/- 0.32 0.000% * 0.3225% (0.65 0.02 0.02) = 0.000% HA MET 18 - HN LEU 28 19.78 +/- 0.23 0.000% * 0.1892% (0.38 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1400 (0.54, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.118, support = 7.7, residual support = 216.3: QD1 LEU 28 - HN LEU 28 3.17 +/- 0.74 100.000% *100.0000% (0.12 7.70 216.28) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1401 (0.82, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.134, support = 7.88, residual support = 216.0: QD2 LEU 28 - HN LEU 28 3.35 +/- 0.62 88.695% * 94.2549% (0.13 7.89 216.28) = 99.879% kept HG LEU 71 - HN LEU 28 5.28 +/- 0.28 8.738% * 0.9223% (0.52 0.02 1.29) = 0.096% QD2 LEU 61 - HN LEU 28 7.21 +/- 0.47 1.391% * 1.0469% (0.59 0.02 28.10) = 0.017% QG2 ILE 79 - HN LEU 28 8.03 +/- 0.25 0.640% * 0.7320% (0.41 0.02 0.02) = 0.006% QG2 VAL 84 - HN LEU 28 11.37 +/- 0.39 0.079% * 0.6833% (0.38 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 28 10.40 +/- 0.21 0.135% * 0.2687% (0.15 0.02 0.02) = 0.000% QD2 LEU 7 - HN LEU 28 9.91 +/- 0.51 0.185% * 0.1862% (0.10 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 28 12.07 +/- 0.27 0.055% * 0.3725% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 14.53 +/- 0.44 0.018% * 0.7861% (0.44 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 28 12.69 +/- 0.51 0.040% * 0.3356% (0.19 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 28 13.84 +/- 0.38 0.024% * 0.4117% (0.23 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 10.0, residual support = 115.1: T HN ASN 29 - HN LEU 28 2.87 +/- 0.05 100.000% *100.0000% (0.67 10.00 115.06) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1403 (3.53, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 7.43, residual support = 166.2: HA2 GLY 64 - HN LEU 28 2.53 +/- 0.88 100.000% *100.0000% (0.67 7.43 166.19) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1404 (4.31, 8.31, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 7.88, residual support = 49.0: HB2 SER 27 - HN LEU 28 2.80 +/- 0.16 99.806% * 98.5963% (0.46 7.88 49.01) = 100.000% kept HA SER 95 - HN LEU 28 8.43 +/- 0.43 0.142% * 0.2646% (0.49 0.02 0.02) = 0.000% HA LYS+ 69 - HN LEU 28 10.36 +/- 0.23 0.041% * 0.0638% (0.12 0.02 0.02) = 0.000% HA ASP- 75 - HN LEU 28 13.99 +/- 0.36 0.007% * 0.1917% (0.36 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 28 15.80 +/- 0.28 0.003% * 0.3644% (0.68 0.02 0.02) = 0.000% HA ASP- 55 - HN LEU 28 20.59 +/- 0.31 0.001% * 0.2785% (0.52 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 28 38.56 +/- 6.42 0.000% * 0.1498% (0.28 0.02 0.02) = 0.000% HA THR 111 - HN LEU 28 43.30 +/- 7.75 0.000% * 0.0909% (0.17 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 2.01, residual support = 6.83: HN LYS+ 66 - HN LEU 28 4.15 +/- 0.27 99.977% * 99.2596% (0.59 2.01 6.83) = 100.000% kept HD22 ASN 12 - HN LEU 28 18.27 +/- 0.68 0.015% * 0.3517% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HN LEU 28 20.18 +/- 0.43 0.008% * 0.3887% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 6.24, residual support = 49.0: T HN SER 27 - HN LEU 28 4.55 +/- 0.06 100.000% *100.0000% (0.67 6.24 49.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1407 (4.56, 8.34, 122.86 ppm): 21 chemical-shift based assignments, quality = 0.611, support = 4.45, residual support = 17.0: O HA TYR 100 - HN GLU- 101 2.51 +/- 0.26 63.719% * 98.3356% (0.61 4.45 16.97) = 99.992% kept O HA ASP- 112 - HN ASP- 112 2.77 +/- 0.04 36.265% * 0.0136% (0.02 0.02 0.75) = 0.008% HA SER 45 - HN GLU- 101 16.52 +/- 4.67 0.007% * 0.1691% (0.23 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 101 14.93 +/- 0.96 0.002% * 0.0823% (0.11 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 101 23.28 +/- 4.50 0.000% * 0.1877% (0.26 0.02 0.02) = 0.000% HB THR 10 - HN LEU 28 16.05 +/- 0.35 0.001% * 0.0464% (0.06 0.02 0.02) = 0.000% HA SER 45 - HN LEU 28 13.65 +/- 0.55 0.003% * 0.0136% (0.02 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 28 18.33 +/- 2.21 0.001% * 0.0356% (0.05 0.02 0.02) = 0.000% HB THR 10 - HN GLU- 101 29.57 +/- 3.20 0.000% * 0.5753% (0.80 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 28 15.92 +/- 1.46 0.001% * 0.0152% (0.02 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 28 15.24 +/- 0.20 0.001% * 0.0122% (0.02 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 101 27.64 +/- 2.82 0.000% * 0.1517% (0.21 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 112 20.68 +/- 1.73 0.000% * 0.0136% (0.02 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 112 43.10 +/-13.20 0.000% * 0.0251% (0.03 0.02 0.02) = 0.000% HA ASP- 112 - HN GLU- 101 35.26 +/- 2.47 0.000% * 0.0823% (0.11 0.02 0.02) = 0.000% HB THR 10 - HN ASP- 112 48.55 +/-12.63 0.000% * 0.0952% (0.13 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 112 36.00 +/- 2.57 0.000% * 0.0731% (0.10 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 28 29.27 +/- 4.04 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 112 43.86 +/- 7.73 0.000% * 0.0280% (0.04 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 112 50.14 +/- 8.87 0.000% * 0.0311% (0.04 0.02 0.02) = 0.000% HA ASP- 112 - HN LEU 28 45.55 +/- 8.37 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1408 (8.34, 8.34, 122.86 ppm): 3 diagonal assignments: HN GLU- 101 - HN GLU- 101 (0.78) kept HN ASP- 112 - HN ASP- 112 (0.13) kept HN LEU 28 - HN LEU 28 (0.02) kept Peak 1409 (1.88, 8.34, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 14.4: O QB GLU- 101 - HN GLU- 101 2.41 +/- 0.21 98.798% * 94.9279% (0.75 3.55 14.41) = 99.996% kept QB GLU- 98 - HN GLU- 101 7.09 +/- 1.32 0.651% * 0.5848% (0.82 0.02 0.02) = 0.004% HB2 LYS+ 66 - HN LEU 28 6.73 +/- 0.24 0.244% * 0.0074% (0.01 0.02 6.83) = 0.000% QB LYS+ 32 - HN LEU 28 7.04 +/- 0.36 0.194% * 0.0074% (0.01 0.02 9.20) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.54 +/- 0.44 0.058% * 0.0149% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 10.55 +/- 0.36 0.016% * 0.0368% (0.05 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 10.99 +/- 0.36 0.012% * 0.0350% (0.05 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 12.60 +/- 1.63 0.008% * 0.0472% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 15.84 +/- 2.43 0.002% * 0.1842% (0.26 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 21.50 +/- 3.90 0.000% * 0.5953% (0.84 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 101 15.87 +/- 2.55 0.002% * 0.0921% (0.13 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 101 23.48 +/- 3.80 0.000% * 0.5848% (0.82 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 13.72 +/- 0.27 0.003% * 0.0386% (0.05 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 22.44 +/- 2.94 0.000% * 0.4333% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 13.05 +/- 0.57 0.004% * 0.0216% (0.03 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.15 +/- 0.39 0.002% * 0.0481% (0.07 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 15.66 +/- 0.56 0.002% * 0.0472% (0.07 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 17.40 +/- 2.39 0.001% * 0.0432% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 27.54 +/- 3.22 0.000% * 0.4560% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 21.73 +/- 2.70 0.000% * 0.0921% (0.13 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 30.12 +/- 3.50 0.000% * 0.4778% (0.67 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 101 25.54 +/- 4.25 0.000% * 0.0921% (0.13 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 28 16.24 +/- 0.50 0.001% * 0.0074% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 30.38 +/- 2.68 0.000% * 0.2675% (0.38 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 30.00 +/- 1.89 0.000% * 0.0885% (0.12 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 28 22.48 +/- 0.50 0.000% * 0.0084% (0.01 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 42.05 +/-11.16 0.000% * 0.0985% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 36.17 +/- 3.50 0.000% * 0.0968% (0.14 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 101 35.70 +/- 3.13 0.000% * 0.1045% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 39.67 +/- 8.16 0.000% * 0.0305% (0.04 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 49.00 +/-12.03 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 44.95 +/- 9.14 0.000% * 0.0968% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 49.70 +/-10.60 0.000% * 0.0754% (0.11 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 45.78 +/- 7.97 0.000% * 0.0717% (0.10 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 112 38.03 +/- 7.67 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 112 50.59 +/-14.66 0.000% * 0.0173% (0.02 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 112 47.19 +/-11.46 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 54.03 +/-10.34 0.000% * 0.0443% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 48.58 +/- 8.33 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1410 (7.06, 8.34, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 4.44, residual support = 17.0: QD TYR 100 - HN GLU- 101 3.47 +/- 0.87 89.254% * 99.3694% (0.81 4.44 16.97) = 99.997% kept HD22 ASN 29 - HN LEU 28 5.62 +/- 0.83 10.609% * 0.0272% (0.05 0.02 115.06) = 0.003% HD22 ASN 29 - HN GLU- 101 14.67 +/- 2.04 0.053% * 0.3365% (0.61 0.02 0.02) = 0.000% QD TYR 107 - HN ASP- 112 13.71 +/- 1.12 0.064% * 0.0134% (0.02 0.02 0.02) = 0.000% QD TYR 107 - HN GLU- 101 18.82 +/- 1.02 0.007% * 0.0812% (0.15 0.02 0.02) = 0.000% QD TYR 100 - HN LEU 28 16.95 +/- 2.29 0.013% * 0.0361% (0.07 0.02 0.02) = 0.000% QD TYR 100 - HN ASP- 112 31.90 +/- 2.85 0.000% * 0.0740% (0.13 0.02 0.02) = 0.000% HD22 ASN 29 - HN ASP- 112 43.02 +/- 6.83 0.000% * 0.0557% (0.10 0.02 0.02) = 0.000% QD TYR 107 - HN LEU 28 30.82 +/- 4.75 0.001% * 0.0066% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.78, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1414 (8.28, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1415 (4.38, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1416 (1.84, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1417 (8.57, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.14, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1419 (4.24, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1420 (2.42, 8.34, 123.76 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 3.89, residual support = 36.8: O HB3 ASP- 83 - HN ASP- 83 2.45 +/- 0.31 99.999% * 98.2915% (0.30 3.89 36.78) = 100.000% kept HG3 MET 26 - HN ASP- 83 18.71 +/- 0.43 0.001% * 1.4801% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN ASP- 83 20.90 +/- 0.62 0.000% * 0.2284% (0.14 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1421 (2.85, 8.34, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.301, support = 3.88, residual support = 36.8: O HB2 ASP- 83 - HN ASP- 83 3.11 +/- 0.41 100.000% *100.0000% (0.30 3.88 36.78) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 4.16, residual support = 25.9: O HA VAL 82 - HN ASP- 83 2.45 +/- 0.10 99.998% * 98.4066% (0.87 4.16 25.93) = 100.000% kept HB2 SER 27 - HN ASP- 83 19.08 +/- 0.33 0.000% * 0.3644% (0.67 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 83 18.76 +/- 0.85 0.001% * 0.3085% (0.57 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 83 19.25 +/- 0.33 0.000% * 0.3275% (0.61 0.02 0.02) = 0.000% HA ASP- 75 - HN ASP- 83 21.88 +/- 0.16 0.000% * 0.2138% (0.40 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 83 38.73 +/-10.58 0.000% * 0.2321% (0.43 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 83 43.32 +/-11.00 0.000% * 0.1472% (0.27 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1423 (0.85, 8.34, 123.76 ppm): 12 chemical-shift based assignments, quality = 0.791, support = 3.52, residual support = 10.0: QG2 VAL 39 - HN ASP- 83 2.55 +/- 0.35 95.287% * 94.9765% (0.79 3.52 10.00) = 99.977% kept QG2 VAL 84 - HN ASP- 83 4.73 +/- 0.24 3.846% * 0.4133% (0.61 0.02 19.74) = 0.018% QG1 VAL 84 - HN ASP- 83 6.42 +/- 0.23 0.526% * 0.5691% (0.84 0.02 19.74) = 0.003% QG2 ILE 9 - HN ASP- 83 8.02 +/- 0.31 0.114% * 0.5554% (0.81 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 83 8.17 +/- 0.16 0.116% * 0.4412% (0.65 0.02 0.02) = 0.001% QG2 ILE 79 - HN ASP- 83 9.30 +/- 0.08 0.052% * 0.3892% (0.57 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 83 10.36 +/- 0.21 0.026% * 0.5897% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 83 10.22 +/- 0.39 0.026% * 0.5554% (0.81 0.02 0.02) = 0.000% QD1 LEU 68 - HN ASP- 83 15.78 +/- 0.29 0.002% * 0.5806% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASP- 83 15.51 +/- 0.15 0.003% * 0.3892% (0.57 0.02 0.02) = 0.000% QD1 LEU 7 - HN ASP- 83 14.57 +/- 0.62 0.003% * 0.2473% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 83 20.53 +/- 0.33 0.000% * 0.2929% (0.43 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.79, residual support = 36.8: O HA ASP- 83 - HN ASP- 83 2.83 +/- 0.02 99.935% * 98.7401% (0.84 3.79 36.78) = 100.000% kept HA THR 10 - HN ASP- 83 9.98 +/- 0.24 0.052% * 0.2681% (0.43 0.02 0.02) = 0.000% HA ILE 79 - HN ASP- 83 12.61 +/- 0.07 0.013% * 0.4601% (0.74 0.02 0.02) = 0.000% HA ASP- 54 - HN ASP- 83 23.61 +/- 0.26 0.000% * 0.5316% (0.85 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.34, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.464, support = 3.85, residual support = 20.7: HD22 ASN 12 - HN ASP- 83 3.23 +/- 1.37 86.876% * 97.2546% (0.46 3.86 20.73) = 99.870% kept HN THR 41 - HN ASP- 83 5.87 +/- 0.55 10.332% * 0.9247% (0.85 0.02 6.75) = 0.113% HN THR 14 - HN ASP- 83 7.52 +/- 0.28 2.196% * 0.4296% (0.40 0.02 0.02) = 0.011% HN VAL 38 - HN ASP- 83 9.80 +/- 0.37 0.447% * 0.9247% (0.85 0.02 0.02) = 0.005% QE PHE 16 - HN ASP- 83 11.81 +/- 0.49 0.149% * 0.4664% (0.43 0.02 0.02) = 0.001% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 4.5, residual support = 25.9: QG1 VAL 82 - HN ASP- 83 3.75 +/- 0.41 98.622% * 99.0369% (0.74 4.50 25.93) = 99.998% kept QG2 THR 10 - HN ASP- 83 8.17 +/- 0.16 1.095% * 0.1535% (0.26 0.02 0.02) = 0.002% QD1 ILE 79 - HN ASP- 83 11.28 +/- 0.12 0.154% * 0.1977% (0.33 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASP- 83 12.45 +/- 0.91 0.098% * 0.1977% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASP- 83 14.90 +/- 0.23 0.028% * 0.2165% (0.36 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASP- 83 21.67 +/- 0.25 0.003% * 0.1977% (0.33 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.28, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 7.6, residual support = 227.8: O HB3 LEU 31 - HN LEU 31 2.62 +/- 0.15 88.431% * 98.0969% (0.95 7.60 227.82) = 99.995% kept HG LEU 31 - HN LEU 31 4.38 +/- 0.11 4.256% * 0.0512% (0.19 0.02 227.82) = 0.003% QB ALA 116 - HN ARG+ 115 4.25 +/- 0.57 6.955% * 0.0279% (0.10 0.02 0.02) = 0.002% HG12 ILE 48 - HN LEU 31 7.16 +/- 0.57 0.265% * 0.1673% (0.62 0.02 0.02) = 0.001% HG13 ILE 79 - HN LEU 31 9.37 +/- 0.17 0.044% * 0.2243% (0.83 0.02 0.10) = 0.000% QG LYS+ 21 - HN LEU 31 10.87 +/- 0.48 0.019% * 0.2446% (0.90 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 31 15.17 +/- 2.50 0.004% * 0.2243% (0.83 0.02 0.02) = 0.000% HG LEU 50 - HN LEU 31 12.55 +/- 0.14 0.008% * 0.0882% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 31 13.29 +/- 0.34 0.005% * 0.1134% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LEU 31 12.59 +/- 0.37 0.007% * 0.0719% (0.27 0.02 0.02) = 0.000% QG LYS+ 92 - HN LEU 31 15.53 +/- 1.13 0.002% * 0.1776% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 31 14.41 +/- 0.25 0.003% * 0.0769% (0.28 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 115 45.89 +/-13.83 0.000% * 0.0329% (0.12 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 31 44.88 +/- 8.53 0.000% * 0.2071% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ARG+ 115 50.24 +/-15.14 0.000% * 0.0097% (0.04 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 115 51.07 +/-11.23 0.000% * 0.0347% (0.13 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 115 40.74 +/- 3.58 0.000% * 0.0302% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 46.69 +/-11.96 0.000% * 0.0153% (0.06 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 115 54.66 +/-13.10 0.000% * 0.0302% (0.11 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 115 52.77 +/-10.16 0.000% * 0.0225% (0.08 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 115 51.65 +/-11.26 0.000% * 0.0069% (0.03 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 115 51.67 +/- 7.43 0.000% * 0.0239% (0.09 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 115 57.91 +/-13.22 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 115 59.95 +/-12.50 0.000% * 0.0103% (0.04 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1428 (2.07, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.92, support = 8.01, residual support = 227.8: O HB2 LEU 31 - HN LEU 31 2.28 +/- 0.12 99.147% * 98.9643% (0.92 8.01 227.82) = 99.999% kept HB2 LEU 28 - HN LEU 31 5.21 +/- 0.10 0.747% * 0.0507% (0.19 0.02 29.85) = 0.000% HB VAL 43 - HN LEU 31 7.50 +/- 0.72 0.094% * 0.2220% (0.83 0.02 0.02) = 0.000% HB VAL 38 - HN LEU 31 10.72 +/- 0.18 0.010% * 0.2470% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LEU 31 13.94 +/- 0.49 0.002% * 0.0507% (0.19 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 31 21.47 +/- 0.38 0.000% * 0.2421% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 31 22.66 +/- 0.76 0.000% * 0.0712% (0.27 0.02 0.02) = 0.000% HB VAL 38 - HN ARG+ 115 48.41 +/-12.73 0.000% * 0.0332% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN ARG+ 115 51.29 +/-10.70 0.000% * 0.0332% (0.12 0.02 0.02) = 0.000% HB VAL 43 - HN ARG+ 115 48.18 +/- 8.77 0.000% * 0.0299% (0.11 0.02 0.02) = 0.000% HB2 GLN 56 - HN ARG+ 115 64.81 +/-13.73 0.000% * 0.0326% (0.12 0.02 0.02) = 0.000% HB2 LEU 28 - HN ARG+ 115 53.05 +/- 9.50 0.000% * 0.0068% (0.03 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 115 58.36 +/-11.89 0.000% * 0.0068% (0.03 0.02 0.02) = 0.000% HG3 GLN 56 - HN ARG+ 115 65.37 +/-14.65 0.000% * 0.0096% (0.04 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.97, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 7.13, residual support = 29.9: HA LEU 28 - HN LEU 31 2.89 +/- 0.07 99.934% * 99.7047% (0.76 7.13 29.85) = 100.000% kept HA GLU- 36 - HN LEU 31 9.86 +/- 0.15 0.065% * 0.1079% (0.29 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 31 18.92 +/- 0.55 0.001% * 0.1192% (0.33 0.02 0.02) = 0.000% HA LEU 28 - HN ARG+ 115 52.03 +/-10.24 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HN ARG+ 115 48.63 +/-10.65 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% QA GLY 87 - HN ARG+ 115 49.71 +/-10.13 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1430 (3.83, 8.18, 123.80 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 7.68, residual support = 227.8: O HA LEU 31 - HN LEU 31 2.78 +/- 0.03 97.184% * 99.1146% (0.90 7.68 227.82) = 99.997% kept HA1 GLY 64 - HN LEU 31 5.82 +/- 0.27 1.222% * 0.1874% (0.65 0.02 0.02) = 0.002% QB SER 113 - HN ARG+ 115 5.62 +/- 0.38 1.591% * 0.0354% (0.12 0.02 0.02) = 0.001% QB SER 103 - HN LEU 31 19.71 +/- 3.54 0.002% * 0.1328% (0.46 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 31 21.04 +/- 0.29 0.001% * 0.1122% (0.39 0.02 0.02) = 0.000% QB SER 113 - HN LEU 31 40.58 +/- 8.16 0.000% * 0.2634% (0.92 0.02 0.02) = 0.000% HA2 GLY 108 - HN LEU 31 34.33 +/- 6.83 0.000% * 0.0540% (0.19 0.02 0.02) = 0.000% HA2 GLY 108 - HN ARG+ 115 21.14 +/- 0.78 0.001% * 0.0073% (0.03 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 115 32.06 +/- 2.03 0.000% * 0.0179% (0.06 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 115 49.69 +/-11.17 0.000% * 0.0347% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 115 55.32 +/-17.22 0.000% * 0.0151% (0.05 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 115 52.55 +/- 8.88 0.000% * 0.0252% (0.09 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1431 (2.49, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 5.47, residual support = 24.1: HB3 ASP- 30 - HN LEU 31 3.40 +/- 0.27 99.805% * 97.6116% (0.39 5.47 24.06) = 99.999% kept HB3 ASP- 63 - HN LEU 31 9.82 +/- 0.35 0.190% * 0.4224% (0.46 0.02 0.02) = 0.001% QB ASP- 15 - HN LEU 31 21.06 +/- 0.28 0.002% * 0.7249% (0.80 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 31 20.24 +/- 0.95 0.003% * 0.3891% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 31 24.46 +/- 0.18 0.001% * 0.5264% (0.58 0.02 0.02) = 0.000% QB ASP- 15 - HN ARG+ 115 49.73 +/-15.50 0.000% * 0.0975% (0.11 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ARG+ 115 48.55 +/-10.33 0.000% * 0.0480% (0.05 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ARG+ 115 56.41 +/- 9.85 0.000% * 0.0568% (0.06 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ARG+ 115 58.27 +/-10.42 0.000% * 0.0524% (0.06 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ARG+ 115 66.12 +/-15.53 0.000% * 0.0708% (0.08 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1432 (8.75, 8.18, 123.80 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 10.0, residual support = 148.1: T HN LYS+ 32 - HN LEU 31 2.82 +/- 0.08 99.988% * 99.7898% (0.86 10.00 148.14) = 100.000% kept HN LYS+ 20 - HN LEU 31 12.79 +/- 0.19 0.012% * 0.1616% (0.69 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 51.87 +/-15.21 0.000% * 0.0217% (0.09 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 50.31 +/- 9.98 0.000% * 0.0269% (0.12 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1433 (0.83, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.533, support = 0.0182, residual support = 0.0526: QG2 ILE 79 - HN LEU 31 6.58 +/- 0.18 20.595% * 11.7795% (0.83 0.02 0.10) = 42.237% kept QD1 LEU 68 - HN LEU 31 5.53 +/- 0.19 57.736% * 3.0233% (0.21 0.02 0.02) = 30.390% kept QD1 ILE 9 - HN LEU 31 8.01 +/- 0.17 6.253% * 6.0882% (0.43 0.02 0.02) = 6.628% kept HG LEU 71 - HN LEU 31 9.14 +/- 0.27 2.862% * 13.1054% (0.92 0.02 0.02) = 6.531% kept QD2 LEU 61 - HN LEU 31 9.03 +/- 0.84 3.662% * 8.2365% (0.58 0.02 0.02) = 5.251% kept QG2 ILE 9 - HN LEU 31 9.45 +/- 0.23 2.332% * 7.6882% (0.54 0.02 0.02) = 3.122% QG2 VAL 84 - HN LEU 31 10.77 +/- 0.40 1.071% * 11.3428% (0.80 0.02 0.02) = 2.116% QD2 LEU 37 - HN LEU 31 9.28 +/- 1.49 3.999% * 2.3782% (0.17 0.02 0.02) = 1.656% QG2 VAL 39 - HN LEU 31 11.62 +/- 0.27 0.672% * 8.2365% (0.58 0.02 0.02) = 0.964% QG1 VAL 84 - HN LEU 31 12.25 +/- 0.58 0.504% * 7.1446% (0.50 0.02 0.02) = 0.626% QG2 THR 10 - HN LEU 31 13.29 +/- 0.34 0.302% * 9.1177% (0.64 0.02 0.02) = 0.479% QG2 ILE 79 - HN ARG+ 115 44.17 +/-10.34 0.001% * 1.5849% (0.11 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 115 42.46 +/-11.33 0.001% * 1.0344% (0.07 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 115 43.01 +/-11.33 0.001% * 0.8191% (0.06 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 115 42.18 +/-10.16 0.001% * 1.1082% (0.08 0.02 0.02) = 0.000% QD2 LEU 37 - HN ARG+ 115 38.39 +/-10.08 0.003% * 0.3200% (0.02 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 46.69 +/-11.96 0.001% * 1.2267% (0.09 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 115 43.93 +/-10.53 0.002% * 0.4068% (0.03 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 115 44.50 +/- 8.16 0.000% * 1.5261% (0.11 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 115 47.92 +/- 9.37 0.000% * 1.1082% (0.08 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 115 44.50 +/- 7.66 0.000% * 0.9613% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 115 55.87 +/-11.00 0.000% * 1.7633% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1434 (0.65, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.728, support = 8.06, residual support = 227.7: QD1 LEU 31 - HN LEU 31 3.97 +/- 0.23 89.007% * 99.2018% (0.73 8.07 227.82) = 99.965% kept QD1 ILE 48 - HN LEU 31 5.80 +/- 0.32 10.187% * 0.2887% (0.86 0.02 0.02) = 0.033% QG1 VAL 4 - HN LEU 31 9.84 +/- 0.20 0.399% * 0.2082% (0.62 0.02 0.02) = 0.001% QB ALA 24 - HN LEU 31 10.11 +/- 0.14 0.338% * 0.1098% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 31 13.29 +/- 0.34 0.066% * 0.0677% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - HN ARG+ 115 42.86 +/-12.46 0.002% * 0.0280% (0.08 0.02 0.02) = 0.000% QD1 LEU 31 - HN ARG+ 115 43.52 +/- 9.58 0.000% * 0.0331% (0.10 0.02 0.02) = 0.000% QB ALA 24 - HN ARG+ 115 45.55 +/-11.49 0.000% * 0.0148% (0.04 0.02 0.02) = 0.000% QD1 ILE 48 - HN ARG+ 115 43.52 +/- 9.03 0.000% * 0.0388% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 46.69 +/-11.96 0.000% * 0.0091% (0.03 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.84, 8.18, 123.80 ppm): 18 chemical-shift based assignments, quality = 0.891, support = 6.53, residual support = 148.1: HG2 LYS+ 32 - HN LEU 31 3.78 +/- 0.15 82.316% * 60.0190% (0.92 6.55 148.14) = 90.322% kept QB LYS+ 32 - HN LEU 31 5.13 +/- 0.15 13.546% * 39.0455% (0.62 6.36 148.14) = 9.669% kept HB2 LEU 35 - HN LEU 31 7.67 +/- 1.07 1.783% * 0.1151% (0.58 0.02 13.87) = 0.004% HG LEU 35 - HN LEU 31 7.39 +/- 0.73 1.760% * 0.1151% (0.58 0.02 13.87) = 0.004% HB3 MET 46 - HN LEU 31 8.95 +/- 0.35 0.489% * 0.0780% (0.39 0.02 0.02) = 0.001% HB2 LEU 50 - HN LEU 31 12.76 +/- 0.24 0.057% * 0.1894% (0.95 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 31 14.71 +/- 0.41 0.024% * 0.1228% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 31 15.11 +/- 0.42 0.021% * 0.0528% (0.27 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 31 20.41 +/- 0.49 0.003% * 0.1151% (0.58 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 115 44.94 +/- 8.61 0.000% * 0.0165% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 115 50.08 +/- 9.29 0.000% * 0.0246% (0.12 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 115 49.99 +/-11.62 0.000% * 0.0155% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 115 50.79 +/-12.26 0.000% * 0.0155% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 115 56.69 +/-16.78 0.000% * 0.0155% (0.08 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 115 54.44 +/-12.48 0.000% * 0.0165% (0.08 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 115 58.64 +/-12.54 0.000% * 0.0255% (0.13 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 115 50.56 +/- 9.52 0.000% * 0.0105% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 115 60.78 +/-12.40 0.000% * 0.0071% (0.04 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 7.79, residual support = 227.8: QD2 LEU 31 - HN LEU 31 4.13 +/- 0.10 99.999% * 99.9655% (0.95 7.79 227.82) = 100.000% kept QD2 LEU 31 - HN ARG+ 115 42.53 +/-10.02 0.001% * 0.0345% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1437 (8.18, 8.18, 123.80 ppm): 1 diagonal assignment: HN LEU 31 - HN LEU 31 (0.76) kept Peak 1438 (2.93, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.53, support = 5.77, residual support = 22.3: HB2 ASP- 30 - HN LEU 31 2.82 +/- 0.22 73.309% * 77.1579% (0.54 6.12 24.06) = 91.488% kept HG2 MET 26 - HN LEU 31 3.38 +/- 0.28 26.367% * 19.9552% (0.43 2.00 3.70) = 8.510% kept HE2 LYS+ 33 - HN LEU 31 7.96 +/- 1.16 0.245% * 0.3992% (0.86 0.02 18.73) = 0.002% HB2 ASP- 63 - HN LEU 31 9.49 +/- 0.62 0.059% * 0.2520% (0.54 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LEU 31 12.18 +/- 0.28 0.012% * 0.2520% (0.54 0.02 0.02) = 0.000% HB2 PHE 51 - HN LEU 31 15.38 +/- 0.17 0.003% * 0.3057% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 31 18.06 +/- 0.59 0.001% * 0.3992% (0.86 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LEU 31 16.06 +/- 0.74 0.002% * 0.1374% (0.29 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 31 22.37 +/- 0.17 0.000% * 0.3057% (0.65 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LEU 31 23.38 +/- 0.22 0.000% * 0.1518% (0.33 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 31 32.41 +/- 6.37 0.000% * 0.2879% (0.62 0.02 0.02) = 0.000% HB3 TYR 107 - HN ARG+ 115 23.53 +/- 1.04 0.000% * 0.0387% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ARG+ 115 45.54 +/- 9.40 0.000% * 0.0537% (0.12 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 115 50.23 +/-11.43 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ARG+ 115 49.41 +/-10.01 0.000% * 0.0339% (0.07 0.02 0.02) = 0.000% HB3 PHE 16 - HN ARG+ 115 54.42 +/-17.56 0.000% * 0.0411% (0.09 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ARG+ 115 56.81 +/-11.78 0.000% * 0.0339% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN ARG+ 115 58.62 +/-13.91 0.000% * 0.0411% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ARG+ 115 58.72 +/-14.79 0.000% * 0.0185% (0.04 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ARG+ 115 55.78 +/- 9.73 0.000% * 0.0339% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ARG+ 115 63.07 +/-13.22 0.000% * 0.0537% (0.12 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ARG+ 115 64.10 +/-15.64 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1439 (1.10, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 6.3, residual support = 148.1: HG3 LYS+ 32 - HN LEU 31 4.88 +/- 0.59 89.810% * 98.7788% (0.95 6.30 148.14) = 99.989% kept QB ALA 81 - HN LEU 31 7.76 +/- 0.22 6.402% * 0.0698% (0.21 0.02 0.02) = 0.005% QG2 THR 11 - HN LEU 31 11.41 +/- 0.19 0.637% * 0.2896% (0.88 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN LEU 31 9.49 +/- 0.18 1.993% * 0.0782% (0.24 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN LEU 31 11.96 +/- 0.18 0.492% * 0.2620% (0.80 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 31 13.29 +/- 0.34 0.269% * 0.2911% (0.88 0.02 0.02) = 0.001% QG2 THR 2 - HN LEU 31 12.52 +/- 0.69 0.386% * 0.0484% (0.15 0.02 0.02) = 0.000% QG2 THR 2 - HN ARG+ 115 42.60 +/-12.81 0.007% * 0.0065% (0.02 0.02 0.02) = 0.000% QG2 THR 11 - HN ARG+ 115 42.93 +/-11.52 0.001% * 0.0390% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ARG+ 115 49.66 +/-14.63 0.001% * 0.0353% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 46.69 +/-11.96 0.000% * 0.0392% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ARG+ 115 50.26 +/- 9.14 0.000% * 0.0422% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ARG+ 115 50.19 +/-13.89 0.001% * 0.0105% (0.03 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 115 43.05 +/-10.02 0.001% * 0.0094% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 6.12, residual support = 18.7: T HN LYS+ 33 - HN LEU 31 3.76 +/- 0.11 99.675% * 99.1899% (0.58 6.12 18.73) = 99.999% kept HN VAL 73 - HN LEU 31 10.85 +/- 0.21 0.179% * 0.4632% (0.83 0.02 0.02) = 0.001% HN GLY 72 - HN LEU 31 12.08 +/- 0.23 0.093% * 0.0935% (0.17 0.02 0.02) = 0.000% HN THR 42 - HN LEU 31 13.27 +/- 0.34 0.053% * 0.1189% (0.21 0.02 0.02) = 0.000% HN LYS+ 33 - HN ARG+ 115 48.66 +/- 9.65 0.000% * 0.0436% (0.08 0.02 0.02) = 0.000% HN VAL 73 - HN ARG+ 115 57.11 +/-12.50 0.000% * 0.0623% (0.11 0.02 0.02) = 0.000% HN THR 42 - HN ARG+ 115 49.15 +/- 9.68 0.000% * 0.0160% (0.03 0.02 0.02) = 0.000% HN GLY 72 - HN ARG+ 115 57.99 +/-12.33 0.000% * 0.0126% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1441 (4.36, 8.18, 123.80 ppm): 20 chemical-shift based assignments, quality = 0.242, support = 5.19, residual support = 19.9: O HA ASP- 30 - HN LEU 31 3.60 +/- 0.02 79.059% * 40.2476% (0.21 5.31 24.06) = 73.790% kept HA ASN 29 - HN LEU 31 4.53 +/- 0.15 20.046% * 56.3606% (0.33 4.86 8.18) = 26.200% kept HA ALA 65 - HN LEU 31 8.70 +/- 0.22 0.401% * 0.4942% (0.69 0.02 0.02) = 0.005% HB2 SER 67 - HN LEU 31 9.89 +/- 0.19 0.186% * 0.6438% (0.90 0.02 0.02) = 0.003% HA VAL 4 - HN LEU 31 11.77 +/- 0.25 0.066% * 0.6282% (0.88 0.02 0.02) = 0.001% HA LYS+ 66 - HN LEU 31 10.22 +/- 0.19 0.152% * 0.1892% (0.27 0.02 0.02) = 0.001% HA LYS+ 69 - HN LEU 31 12.57 +/- 0.21 0.044% * 0.1515% (0.21 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 31 13.80 +/- 0.25 0.025% * 0.1192% (0.17 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 31 17.26 +/- 0.27 0.007% * 0.4128% (0.58 0.02 0.02) = 0.000% HA ARG+ 110 - HN ARG+ 115 15.33 +/- 0.43 0.014% * 0.0411% (0.06 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 31 37.95 +/- 7.46 0.000% * 0.3051% (0.43 0.02 0.02) = 0.000% HA VAL 4 - HN ARG+ 115 52.65 +/-14.50 0.000% * 0.0845% (0.12 0.02 0.02) = 0.000% HB2 SER 67 - HN ARG+ 115 54.00 +/-12.01 0.000% * 0.0866% (0.12 0.02 0.02) = 0.000% HA ALA 65 - HN ARG+ 115 52.65 +/- 8.85 0.000% * 0.0665% (0.09 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 115 48.15 +/- 9.30 0.000% * 0.0204% (0.03 0.02 0.02) = 0.000% HA ASN 29 - HN ARG+ 115 50.32 +/- 8.50 0.000% * 0.0312% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HN ARG+ 115 54.42 +/-10.38 0.000% * 0.0255% (0.04 0.02 0.02) = 0.000% HA LYS+ 69 - HN ARG+ 115 57.19 +/-13.13 0.000% * 0.0204% (0.03 0.02 0.02) = 0.000% HA LYS+ 58 - HN ARG+ 115 62.28 +/-12.55 0.000% * 0.0555% (0.08 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 115 58.55 +/-12.22 0.000% * 0.0160% (0.02 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1442 (5.15, 8.12, 120.47 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 5.67, residual support = 48.7: O HA LEU 7 - HN GLU- 8 2.41 +/- 0.01 99.936% * 99.3923% (0.87 5.67 48.66) = 100.000% kept HA PHE 51 - HN GLU- 8 8.80 +/- 0.16 0.043% * 0.3388% (0.84 0.02 0.02) = 0.000% HA THR 11 - HN GLU- 8 10.63 +/- 0.15 0.014% * 0.0773% (0.19 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 71 13.06 +/- 0.24 0.004% * 0.0875% (0.22 0.02 0.02) = 0.000% HA PHE 51 - HN LEU 71 13.58 +/- 0.16 0.003% * 0.0847% (0.21 0.02 0.02) = 0.000% HA THR 11 - HN LEU 71 19.93 +/- 0.24 0.000% * 0.0193% (0.05 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1443 (5.69, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.89, support = 2.76, residual support = 8.47: HA ARG+ 78 - HN GLU- 8 2.05 +/- 0.13 99.999% * 99.8190% (0.89 2.76 8.47) = 100.000% kept HA ARG+ 78 - HN LEU 71 13.95 +/- 0.14 0.001% * 0.1810% (0.22 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1444 (1.37, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.837, support = 5.31, residual support = 48.7: HB3 LEU 7 - HN GLU- 8 2.68 +/- 0.03 97.879% * 97.4917% (0.84 5.31 48.66) = 99.997% kept HB2 LYS+ 20 - HN GLU- 8 5.57 +/- 0.17 1.252% * 0.1306% (0.30 0.02 1.86) = 0.002% QG2 THR 10 - HN GLU- 8 6.96 +/- 0.16 0.327% * 0.1031% (0.24 0.02 0.02) = 0.000% HG LEU 28 - HN LEU 71 7.55 +/- 1.04 0.279% * 0.1020% (0.23 0.02 1.29) = 0.000% HB3 LYS+ 58 - HN GLU- 8 10.55 +/- 0.19 0.027% * 0.3170% (0.72 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 8 12.65 +/- 0.36 0.009% * 0.4082% (0.93 0.02 0.02) = 0.000% HB3 LEU 28 - HN LEU 71 9.15 +/- 0.83 0.087% * 0.0326% (0.07 0.02 1.29) = 0.000% HB2 ARG+ 74 - HN GLU- 8 10.09 +/- 0.22 0.035% * 0.0741% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 71 10.60 +/- 0.26 0.026% * 0.0792% (0.18 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 71 11.75 +/- 0.18 0.014% * 0.0917% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 8 14.52 +/- 0.50 0.004% * 0.2736% (0.62 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LEU 71 9.58 +/- 0.24 0.048% * 0.0185% (0.04 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 8 13.52 +/- 0.60 0.006% * 0.1306% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 71 16.33 +/- 0.77 0.002% * 0.0684% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 71 15.85 +/- 0.20 0.002% * 0.0326% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.89 +/- 0.33 0.002% * 0.0258% (0.06 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 8 38.20 +/- 9.84 0.000% * 0.2736% (0.62 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLU- 8 57.98 +/-15.93 0.000% * 0.2226% (0.51 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 71 38.93 +/- 6.33 0.000% * 0.0684% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 71 59.67 +/-14.14 0.000% * 0.0556% (0.13 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1445 (1.86, 8.12, 120.47 ppm): 24 chemical-shift based assignments, quality = 0.243, support = 0.0178, residual support = 5.95: HB2 LYS+ 69 - HN LEU 71 5.02 +/- 0.25 86.454% * 2.5299% (0.22 0.02 7.43) = 80.070% kept HG3 PRO 17 - HN GLU- 8 8.99 +/- 0.57 2.870% * 8.3811% (0.74 0.02 0.02) = 8.807% kept HB2 LYS+ 58 - HN GLU- 8 11.88 +/- 0.23 0.513% * 10.8696% (0.96 0.02 0.02) = 2.040% HB2 LEU 50 - HN GLU- 8 9.28 +/- 0.21 2.258% * 2.1703% (0.19 0.02 0.02) = 1.794% QB LYS+ 32 - HN GLU- 8 11.81 +/- 0.33 0.535% * 7.9635% (0.70 0.02 0.02) = 1.560% HB2 LYS+ 58 - HN LEU 71 10.06 +/- 0.41 1.414% * 2.7164% (0.24 0.02 0.02) = 1.406% HB VAL 82 - HN GLU- 8 13.02 +/- 0.65 0.308% * 7.9635% (0.70 0.02 0.02) = 0.896% QB GLU- 60 - HN GLU- 8 13.91 +/- 0.43 0.203% * 10.3740% (0.91 0.02 0.02) = 0.770% HB VAL 39 - HN GLU- 8 13.82 +/- 0.75 0.229% * 5.3381% (0.47 0.02 0.02) = 0.448% HB2 LEU 50 - HN LEU 71 9.32 +/- 0.19 2.197% * 0.5424% (0.05 0.02 0.02) = 0.436% QB GLU- 60 - HN LEU 71 12.37 +/- 0.26 0.406% * 2.5925% (0.23 0.02 0.02) = 0.385% HB2 LYS+ 69 - HN GLU- 8 16.02 +/- 0.55 0.092% * 10.1235% (0.89 0.02 0.02) = 0.341% HG3 GLU- 3 - HN LEU 71 9.71 +/- 0.18 1.696% * 0.5424% (0.05 0.02 0.02) = 0.337% QB LYS+ 32 - HN LEU 71 12.54 +/- 0.33 0.384% * 1.9901% (0.18 0.02 0.02) = 0.280% QB GLU- 89 - HN GLU- 8 15.46 +/- 0.81 0.113% * 4.5085% (0.40 0.02 0.02) = 0.187% HG3 GLU- 3 - HN GLU- 8 14.41 +/- 0.27 0.162% * 2.1703% (0.19 0.02 0.02) = 0.128% QB GLU- 98 - HN LEU 71 17.93 +/- 1.58 0.050% * 1.7729% (0.16 0.02 0.02) = 0.032% QB GLU- 98 - HN GLU- 8 23.59 +/- 1.80 0.009% * 7.0944% (0.62 0.02 0.02) = 0.024% HB VAL 82 - HN LEU 71 19.95 +/- 0.45 0.023% * 1.9901% (0.18 0.02 0.02) = 0.017% QB GLU- 89 - HN LEU 71 18.44 +/- 0.53 0.037% * 1.1267% (0.10 0.02 0.02) = 0.015% HB VAL 39 - HN LEU 71 20.47 +/- 0.41 0.020% * 1.3340% (0.12 0.02 0.02) = 0.010% HG3 PRO 17 - HN LEU 71 23.00 +/- 0.67 0.010% * 2.0945% (0.18 0.02 0.02) = 0.007% QB GLU- 101 - HN GLU- 8 26.73 +/- 3.04 0.006% * 3.0492% (0.27 0.02 0.02) = 0.006% QB GLU- 101 - HN LEU 71 23.02 +/- 2.73 0.014% * 0.7620% (0.07 0.02 0.02) = 0.004% Distance limit 4.26 A violated in 20 structures by 0.74 A, eliminated. Peak unassigned. Peak 1446 (0.83, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.222, support = 8.05, residual support = 222.3: HG LEU 71 - HN LEU 71 2.46 +/- 0.14 91.270% * 92.9128% (0.22 8.05 222.36) = 99.957% kept QD1 ILE 9 - HN GLU- 8 3.88 +/- 0.07 6.223% * 0.3755% (0.36 0.02 4.85) = 0.028% QG2 ILE 79 - HN GLU- 8 5.14 +/- 0.17 1.180% * 0.8011% (0.77 0.02 5.22) = 0.011% QG2 ILE 9 - HN GLU- 8 6.47 +/- 0.07 0.288% * 0.4870% (0.47 0.02 4.85) = 0.002% QG2 THR 10 - HN GLU- 8 6.96 +/- 0.16 0.187% * 0.6660% (0.64 0.02 0.02) = 0.001% QD2 LEU 61 - HN LEU 71 6.78 +/- 0.53 0.245% * 0.1717% (0.17 0.02 0.29) = 0.000% QD1 LEU 68 - HN LEU 71 6.00 +/- 0.17 0.457% * 0.0438% (0.04 0.02 45.01) = 0.000% QD2 LEU 61 - HN GLU- 8 9.80 +/- 0.96 0.028% * 0.6872% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLU- 8 8.08 +/- 0.47 0.081% * 0.1752% (0.17 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 10.25 +/- 0.21 0.018% * 0.2002% (0.19 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 12.26 +/- 0.31 0.006% * 0.5263% (0.51 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 14.01 +/- 0.26 0.003% * 0.7646% (0.74 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.87 +/- 0.23 0.002% * 0.9235% (0.89 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 12.49 +/- 0.17 0.006% * 0.0938% (0.09 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 16.46 +/- 0.29 0.001% * 0.4485% (0.43 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 15.59 +/- 0.35 0.001% * 0.1911% (0.18 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 14.95 +/- 0.18 0.002% * 0.1217% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.89 +/- 0.33 0.001% * 0.1664% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.21 +/- 0.41 0.001% * 0.1121% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 18.09 +/- 0.29 0.001% * 0.1315% (0.13 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1447 (9.18, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 2.61, residual support = 5.22: T HN ILE 79 - HN GLU- 8 2.40 +/- 0.19 99.997% * 99.8089% (0.77 2.61 5.22) = 100.000% kept T HN ILE 79 - HN LEU 71 13.47 +/- 0.18 0.003% * 0.1911% (0.19 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 3.02, residual support = 3.02: O HA GLU- 8 - HN GLU- 8 2.91 +/- 0.00 99.973% * 97.1416% (0.24 3.02 3.02) = 99.999% kept HA PHE 16 - HN GLU- 8 11.73 +/- 0.41 0.024% * 2.1581% (0.81 0.02 0.02) = 0.001% HA GLU- 8 - HN LEU 71 16.52 +/- 0.14 0.003% * 0.1610% (0.06 0.02 0.02) = 0.000% HA PHE 16 - HN LEU 71 25.47 +/- 0.43 0.000% * 0.5393% (0.20 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1449 (1.71, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.777, support = 0.0184, residual support = 0.0184: HB VAL 4 - HN GLU- 8 12.22 +/- 0.35 41.154% * 12.6741% (0.96 0.02 0.02) = 60.859% kept HG LEU 37 - HN GLU- 8 14.66 +/- 0.94 14.381% * 10.1712% (0.77 0.02 0.02) = 17.067% kept HB VAL 4 - HN LEU 71 13.50 +/- 0.54 23.596% * 3.1674% (0.24 0.02 0.02) = 8.720% kept HD2 LYS+ 33 - HN GLU- 8 17.39 +/- 0.67 5.129% * 9.2238% (0.70 0.02 0.02) = 5.520% kept QB LYS+ 92 - HN GLU- 8 20.31 +/- 1.69 2.186% * 12.4508% (0.95 0.02 0.02) = 3.176% QB LYS+ 92 - HN LEU 71 17.11 +/- 1.78 6.841% * 3.1115% (0.24 0.02 0.02) = 2.483% HD2 LYS+ 33 - HN LEU 71 17.71 +/- 0.99 4.661% * 2.3051% (0.18 0.02 0.02) = 1.254% HG LEU 37 - HN LEU 71 20.92 +/- 0.63 1.647% * 2.5419% (0.19 0.02 0.02) = 0.488% QD LYS+ 109 - HN GLU- 8 37.90 +/- 9.75 0.213% * 12.7023% (0.96 0.02 0.02) = 0.316% QB LYS+ 119 - HN GLU- 8 57.36 +/-15.94 0.029% * 11.3918% (0.87 0.02 0.02) = 0.038% QD LYS+ 109 - HN LEU 71 38.62 +/- 6.60 0.089% * 3.1744% (0.24 0.02 0.02) = 0.033% QB LYS+ 120 - HN GLU- 8 60.02 +/-16.59 0.020% * 11.3918% (0.87 0.02 0.02) = 0.027% QB LYS+ 119 - HN LEU 71 58.96 +/-14.14 0.027% * 2.8469% (0.22 0.02 0.02) = 0.009% QB LYS+ 120 - HN LEU 71 61.50 +/-15.16 0.027% * 2.8469% (0.22 0.02 0.02) = 0.009% Distance limit 4.51 A violated in 20 structures by 6.31 A, eliminated. Peak unassigned. Peak 1450 (2.07, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.662, support = 0.0185, residual support = 0.114: HB2 LEU 31 - HN GLU- 8 10.89 +/- 0.22 9.259% * 17.7914% (0.95 0.02 0.02) = 32.196% kept HB VAL 38 - HN GLU- 8 11.32 +/- 0.27 7.429% * 17.7914% (0.95 0.02 0.02) = 25.834% kept HB2 LEU 31 - HN LEU 71 9.80 +/- 0.30 17.424% * 4.4462% (0.24 0.02 0.02) = 15.141% kept HB2 LEU 28 - HN LEU 71 8.28 +/- 0.69 48.256% * 0.7944% (0.04 0.02 1.29) = 7.492% kept HB2 GLN 56 - HN GLU- 8 14.11 +/- 0.34 2.001% * 17.5167% (0.93 0.02 0.02) = 6.849% kept HG3 GLN 49 - HN GLU- 8 11.63 +/- 0.45 6.431% * 4.0410% (0.21 0.02 0.02) = 5.080% kept HB VAL 43 - HN GLU- 8 16.52 +/- 1.00 0.837% * 15.1608% (0.81 0.02 0.02) = 2.481% HG3 GLN 56 - HN GLU- 8 13.88 +/- 0.45 2.252% * 4.5259% (0.24 0.02 0.02) = 1.992% HB2 LEU 28 - HN GLU- 8 14.43 +/- 0.33 1.693% * 3.1788% (0.17 0.02 0.02) = 1.052% HB2 GLN 56 - HN LEU 71 17.05 +/- 0.86 0.685% * 4.3776% (0.23 0.02 0.02) = 0.586% HB VAL 43 - HN LEU 71 17.14 +/- 0.72 0.647% * 3.7888% (0.20 0.02 0.02) = 0.479% HG3 GLN 49 - HN LEU 71 13.78 +/- 0.51 2.299% * 1.0099% (0.05 0.02 0.02) = 0.454% HB VAL 38 - HN LEU 71 19.34 +/- 0.29 0.294% * 4.4462% (0.24 0.02 0.02) = 0.256% HG3 GLN 56 - HN LEU 71 18.24 +/- 1.07 0.493% * 1.1311% (0.06 0.02 0.02) = 0.109% Distance limit 5.50 A violated in 20 structures by 1.91 A, eliminated. Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.442, support = 0.0194, residual support = 0.0194: HG2 GLN 56 - HN GLU- 8 14.68 +/- 0.46 24.932% * 55.9562% (0.62 0.02 0.02) = 56.179% kept HG2 GLU- 60 - HN GLU- 8 14.04 +/- 0.45 32.819% * 24.0498% (0.27 0.02 0.02) = 31.783% kept HG2 GLU- 60 - HN LEU 71 13.77 +/- 0.42 36.602% * 6.0102% (0.07 0.02 0.02) = 8.858% kept HG2 GLN 56 - HN LEU 71 19.04 +/- 1.22 5.646% * 13.9838% (0.16 0.02 0.02) = 3.180% Distance limit 5.50 A violated in 20 structures by 6.24 A, eliminated. Peak unassigned. Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.728, support = 0.0197, residual support = 0.296: QG2 THR 10 - HN GLU- 8 6.96 +/- 0.16 40.732% * 22.1992% (0.91 0.02 0.02) = 55.438% kept QB ALA 81 - HN GLU- 8 7.82 +/- 0.26 20.635% * 12.3900% (0.51 0.02 0.02) = 15.675% kept HG3 LYS+ 20 - HN GLU- 8 7.77 +/- 0.20 21.356% * 11.4629% (0.47 0.02 1.86) = 15.009% kept QG2 THR 11 - HN GLU- 8 8.28 +/- 0.14 14.325% * 14.2836% (0.59 0.02 0.02) = 12.545% kept HG3 LYS+ 32 - HN GLU- 8 14.32 +/- 1.15 0.616% * 19.6703% (0.81 0.02 0.02) = 0.743% HG3 LYS+ 32 - HN LEU 71 13.50 +/- 1.15 0.892% * 4.9158% (0.20 0.02 0.02) = 0.269% QB ALA 81 - HN LEU 71 13.33 +/- 0.25 0.829% * 3.0963% (0.13 0.02 0.02) = 0.157% QG2 THR 10 - HN LEU 71 15.89 +/- 0.33 0.288% * 5.5477% (0.23 0.02 0.02) = 0.098% QG2 THR 11 - HN LEU 71 16.89 +/- 0.23 0.199% * 3.5696% (0.15 0.02 0.02) = 0.044% HG3 LYS+ 20 - HN LEU 71 18.17 +/- 0.19 0.129% * 2.8646% (0.12 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 20 structures by 0.52 A, eliminated. Peak unassigned. Peak 1453 (8.11, 8.12, 120.47 ppm): 2 diagonal assignments: HN GLU- 8 - HN GLU- 8 (0.91) kept HN LEU 71 - HN LEU 71 (0.11) kept Peak 1454 (3.87, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.233, support = 7.81, residual support = 45.0: HA LEU 68 - HN LEU 71 2.88 +/- 0.03 98.098% * 91.0135% (0.23 7.81 45.01) = 99.995% kept HB3 SER 67 - HN LEU 71 5.76 +/- 0.38 1.762% * 0.2409% (0.24 0.02 22.86) = 0.005% HA LEU 68 - HN GLU- 8 12.12 +/- 0.22 0.018% * 0.9322% (0.93 0.02 0.02) = 0.000% QB SER 95 - HN LEU 71 10.29 +/- 0.26 0.048% * 0.2094% (0.21 0.02 0.02) = 0.000% HA VAL 39 - HN GLU- 8 13.88 +/- 0.26 0.008% * 0.8917% (0.89 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLU- 8 10.59 +/- 0.47 0.041% * 0.1490% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HN GLU- 8 13.44 +/- 0.32 0.010% * 0.3971% (0.40 0.02 0.02) = 0.000% HB3 SER 67 - HN GLU- 8 17.17 +/- 0.58 0.002% * 0.9638% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLU- 8 15.57 +/- 0.18 0.004% * 0.4702% (0.47 0.02 0.02) = 0.000% QB SER 95 - HN GLU- 8 17.20 +/- 0.38 0.002% * 0.8379% (0.84 0.02 0.02) = 0.000% HB THR 41 - HN GLU- 8 17.70 +/- 0.42 0.002% * 0.8379% (0.84 0.02 0.02) = 0.000% HB3 SER 45 - HN GLU- 8 20.55 +/- 0.53 0.001% * 0.9322% (0.93 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 16.89 +/- 0.28 0.002% * 0.1175% (0.12 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 71 21.91 +/- 0.43 0.001% * 0.2330% (0.23 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 71 22.29 +/- 0.28 0.000% * 0.2228% (0.22 0.02 0.02) = 0.000% HB THR 41 - HN LEU 71 23.18 +/- 0.50 0.000% * 0.2094% (0.21 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 71 22.22 +/- 0.31 0.000% * 0.0992% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLU- 8 41.71 +/- 9.15 0.000% * 0.9638% (0.96 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 71 24.76 +/- 0.50 0.000% * 0.0372% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 71 42.10 +/- 6.08 0.000% * 0.2409% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1456 (8.90, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 5.95, residual support = 48.7: T HN LEU 7 - HN GLU- 8 4.48 +/- 0.01 99.819% * 98.8259% (0.33 5.95 48.66) = 100.000% kept HN VAL 43 - HN GLU- 8 18.21 +/- 0.39 0.022% * 0.8729% (0.87 0.02 0.02) = 0.000% T HN LEU 7 - HN LEU 71 13.31 +/- 0.11 0.145% * 0.0830% (0.08 0.02 0.02) = 0.000% HN VAL 43 - HN LEU 71 19.63 +/- 0.31 0.014% * 0.2182% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1457 (4.51, 8.44, 121.67 ppm): 22 chemical-shift based assignments, quality = 0.171, support = 3.93, residual support = 18.2: O HA THR 14 - HN ASP- 15 2.38 +/- 0.01 86.330% * 36.9651% (0.16 3.85 18.98) = 80.957% kept HB THR 11 - HN ALA 13 3.29 +/- 0.08 12.613% * 59.5004% (0.23 4.31 14.95) = 19.039% kept HA THR 14 - HN ALA 13 5.04 +/- 0.15 0.992% * 0.1804% (0.15 0.02 43.87) = 0.005% HB THR 11 - HN ASP- 15 8.58 +/- 0.14 0.040% * 0.2946% (0.24 0.02 0.02) = 0.000% HA THR 41 - HN ALA 13 10.33 +/- 0.28 0.013% * 0.2329% (0.19 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 13 13.14 +/- 0.55 0.003% * 0.1250% (0.10 0.02 0.02) = 0.000% HA SER 45 - HN ALA 13 13.80 +/- 0.34 0.002% * 0.1146% (0.09 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 15 15.98 +/- 0.31 0.001% * 0.2482% (0.20 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 13 15.34 +/- 1.15 0.001% * 0.1046% (0.09 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 15 15.71 +/- 0.19 0.001% * 0.1332% (0.11 0.02 0.02) = 0.000% HA LYS+ 20 - HN ALA 13 15.63 +/- 0.18 0.001% * 0.1250% (0.10 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 18.02 +/- 0.87 0.000% * 0.2574% (0.21 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 17.22 +/- 0.68 0.001% * 0.0861% (0.07 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 15 19.60 +/- 0.42 0.000% * 0.1332% (0.11 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 15 20.46 +/- 0.27 0.000% * 0.1222% (0.10 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 15 24.37 +/- 0.85 0.000% * 0.2743% (0.23 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 24.14 +/- 1.55 0.000% * 0.2329% (0.19 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 23.46 +/- 0.15 0.000% * 0.2025% (0.17 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 15 21.65 +/- 1.11 0.000% * 0.1115% (0.09 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 15 25.23 +/- 0.22 0.000% * 0.2158% (0.18 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 15 22.86 +/- 0.73 0.000% * 0.0917% (0.08 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 15 30.22 +/- 1.53 0.000% * 0.2482% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1458 (2.47, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.226, support = 4.59, residual support = 13.8: O QB ASP- 15 - HN ASP- 15 2.35 +/- 0.05 99.668% * 97.6481% (0.23 4.59 13.83) = 99.999% kept QB ASP- 15 - HN ALA 13 7.56 +/- 0.29 0.095% * 0.3989% (0.21 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ALA 13 6.57 +/- 0.41 0.232% * 0.0962% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ALA 13 14.35 +/- 0.76 0.002% * 0.4170% (0.22 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 15 13.14 +/- 0.49 0.003% * 0.1025% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 15 20.51 +/- 0.64 0.000% * 0.4445% (0.24 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 15 23.00 +/- 0.60 0.000% * 0.4606% (0.24 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ALA 13 23.40 +/- 0.65 0.000% * 0.4321% (0.23 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1459 (8.42, 8.44, 121.67 ppm): 2 diagonal assignments: HN ALA 13 - HN ALA 13 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.05) kept Peak 1460 (7.63, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.244, support = 7.74, residual support = 51.6: T HN PHE 16 - HN ASP- 15 2.08 +/- 0.16 99.537% * 99.1370% (0.24 7.74 51.56) = 99.999% kept HD21 ASN 88 - HN ALA 13 5.35 +/- 0.41 0.402% * 0.2089% (0.20 0.02 5.70) = 0.001% T HN PHE 16 - HN ALA 13 7.48 +/- 0.33 0.058% * 0.2402% (0.23 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 15 11.72 +/- 0.20 0.003% * 0.2226% (0.21 0.02 0.02) = 0.000% HN TYR 77 - HN ALA 13 19.11 +/- 0.11 0.000% * 0.0600% (0.06 0.02 0.02) = 0.000% HN TYR 77 - HN ASP- 15 19.77 +/- 0.37 0.000% * 0.0640% (0.06 0.02 0.02) = 0.000% HN ASP- 75 - HN ALA 13 23.19 +/- 0.16 0.000% * 0.0326% (0.03 0.02 0.02) = 0.000% HN ASP- 75 - HN ASP- 15 24.02 +/- 0.42 0.000% * 0.0347% (0.03 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1461 (1.13, 8.44, 121.67 ppm): 16 chemical-shift based assignments, quality = 0.218, support = 3.92, residual support = 30.6: QG2 THR 14 - HN ALA 13 3.60 +/- 0.80 53.631% * 26.8518% (0.22 3.39 43.87) = 51.130% kept QG2 THR 14 - HN ASP- 15 3.80 +/- 0.76 28.408% * 42.7403% (0.24 5.07 18.98) = 43.110% kept QG2 THR 11 - HN ALA 13 4.04 +/- 0.13 14.717% * 8.6821% (0.05 5.44 14.95) = 4.537% QG2 THR 10 - HN ALA 13 5.81 +/- 0.06 1.702% * 20.1728% (0.20 2.90 2.07) = 1.219% QG2 THR 10 - HN ASP- 15 7.20 +/- 0.16 0.488% * 0.1484% (0.21 0.02 0.02) = 0.003% QG2 THR 11 - HN ASP- 15 6.31 +/- 0.30 0.969% * 0.0340% (0.05 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN ALA 13 11.47 +/- 0.24 0.029% * 0.1614% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ASP- 15 12.44 +/- 0.67 0.019% * 0.1720% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 14.40 +/- 0.15 0.007% * 0.1400% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASP- 15 15.58 +/- 0.23 0.005% * 0.1492% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 13.33 +/- 0.21 0.012% * 0.0449% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 15 13.55 +/- 0.20 0.011% * 0.0478% (0.07 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 21.42 +/- 0.62 0.001% * 0.1614% (0.23 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 23.53 +/- 1.04 0.000% * 0.1558% (0.22 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASP- 15 24.14 +/- 0.71 0.000% * 0.1720% (0.24 0.02 0.02) = 0.000% QG2 THR 2 - HN ASP- 15 24.54 +/- 1.22 0.000% * 0.1660% (0.24 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1463 (4.80, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.0402, support = 4.34, residual support = 35.3: O HA ASN 12 - HN ALA 13 3.44 +/- 0.10 98.364% * 94.4102% (0.04 4.34 35.33) = 99.991% kept HA ASN 12 - HN ASP- 15 6.88 +/- 0.17 1.602% * 0.4642% (0.04 0.02 0.02) = 0.008% HA GLN 49 - HN ALA 13 13.41 +/- 0.21 0.029% * 2.4811% (0.23 0.02 0.02) = 0.001% HA GLN 49 - HN ASP- 15 17.65 +/- 0.29 0.006% * 2.6445% (0.24 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.31, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.63, residual support = 43.9: HN THR 14 - HN ALA 13 2.39 +/- 0.18 96.779% * 98.9349% (0.22 5.63 43.87) = 99.990% kept HN THR 14 - HN ASP- 15 4.53 +/- 0.02 2.224% * 0.3747% (0.24 0.02 18.98) = 0.009% HE1 HIS 80 - HN ALA 13 5.32 +/- 0.23 0.889% * 0.0798% (0.05 0.02 2.46) = 0.001% HN THR 41 - HN ALA 13 8.28 +/- 0.25 0.062% * 0.1746% (0.11 0.02 0.02) = 0.000% HE1 HIS 80 - HN ASP- 15 9.77 +/- 0.10 0.022% * 0.0851% (0.05 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 10.15 +/- 0.25 0.018% * 0.0798% (0.05 0.02 0.02) = 0.000% HN THR 41 - HN ASP- 15 13.70 +/- 0.30 0.003% * 0.1861% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HN ASP- 15 13.56 +/- 0.34 0.003% * 0.0851% (0.05 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1465 (4.17, 8.44, 121.67 ppm): 18 chemical-shift based assignments, quality = 0.218, support = 3.86, residual support = 21.8: HB THR 14 - HN ASP- 15 3.57 +/- 0.23 87.430% * 50.0962% (0.22 3.86 18.98) = 88.493% kept HB THR 14 - HN ALA 13 5.33 +/- 0.54 12.168% * 46.7959% (0.21 3.84 43.87) = 11.505% kept HA VAL 84 - HN ALA 13 10.04 +/- 0.37 0.179% * 0.1971% (0.17 0.02 0.02) = 0.001% HA GLU- 89 - HN ALA 13 11.64 +/- 0.60 0.076% * 0.2568% (0.22 0.02 0.02) = 0.000% HA LEU 37 - HN ALA 13 11.68 +/- 0.25 0.071% * 0.2568% (0.22 0.02 0.02) = 0.000% HA THR 85 - HN ALA 13 13.04 +/- 0.35 0.037% * 0.1646% (0.14 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 15.49 +/- 0.38 0.013% * 0.2737% (0.23 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 17.29 +/- 0.65 0.007% * 0.2737% (0.23 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 16.78 +/- 0.27 0.008% * 0.2101% (0.18 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 19.71 +/- 0.27 0.003% * 0.1755% (0.15 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 19.25 +/- 0.44 0.004% * 0.0987% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN ALA 13 19.78 +/- 0.22 0.003% * 0.0926% (0.08 0.02 0.02) = 0.000% HA GLU- 98 - HN ALA 13 25.38 +/- 2.37 0.001% * 0.2173% (0.18 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 31.41 +/- 2.15 0.000% * 0.2317% (0.20 0.02 0.02) = 0.000% HA THR 2 - HN ALA 13 29.94 +/- 0.26 0.000% * 0.0838% (0.07 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 31.16 +/- 0.35 0.000% * 0.0893% (0.08 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 61.71 +/-17.91 0.000% * 0.2510% (0.21 0.02 0.02) = 0.000% HA LYS+ 118 - HN ALA 13 61.16 +/-14.90 0.000% * 0.2354% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 3.33, residual support = 51.6: HA PHE 16 - HN ASP- 15 4.63 +/- 0.06 98.504% * 98.4611% (0.14 3.33 51.56) = 99.992% kept HA PHE 16 - HN ALA 13 9.88 +/- 0.26 1.072% * 0.5543% (0.13 0.02 0.02) = 0.006% HA GLU- 8 - HN ASP- 15 12.77 +/- 0.29 0.226% * 0.5080% (0.12 0.02 0.02) = 0.001% HA GLU- 8 - HN ALA 13 13.04 +/- 0.13 0.198% * 0.4766% (0.11 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1467 (2.45, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 4.22, residual support = 38.7: O HB3 ASP- 54 - HN ASP- 54 3.30 +/- 0.06 99.870% * 96.6057% (0.29 4.22 38.73) = 100.000% kept HG3 MET 26 - HN LEU 71 10.18 +/- 0.53 0.120% * 0.0984% (0.06 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 18.57 +/- 0.63 0.003% * 0.2481% (0.16 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 25.05 +/- 0.42 0.001% * 1.0286% (0.65 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 19.57 +/- 0.30 0.002% * 0.2310% (0.15 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 25.31 +/- 2.75 0.001% * 0.6309% (0.40 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 23.64 +/- 0.48 0.001% * 0.5188% (0.33 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 23.83 +/- 1.67 0.001% * 0.3182% (0.20 0.02 0.02) = 0.000% HG3 MET 26 - HN ASP- 54 22.30 +/- 0.49 0.001% * 0.1951% (0.12 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.35 +/- 0.38 0.000% * 0.1251% (0.08 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1468 (2.86, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.398, support = 0.0196, residual support = 0.0196: HB2 ASP- 83 - HN ASP- 54 25.63 +/- 0.45 23.427% * 45.8647% (0.59 0.02 0.02) = 44.632% kept HB2 ASP- 83 - HN LEU 71 23.40 +/- 0.34 40.112% * 23.1328% (0.30 0.02 0.02) = 38.543% kept HB3 TYR 100 - HN LEU 71 24.50 +/- 2.99 33.907% * 10.3942% (0.13 0.02 0.02) = 14.640% kept HB3 TYR 100 - HN ASP- 54 37.32 +/- 2.79 2.553% * 20.6083% (0.27 0.02 0.02) = 2.185% Distance limit 4.70 A violated in 20 structures by 15.37 A, eliminated. Peak unassigned. Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 4.35, residual support = 25.5: O HA1 GLY 53 - HN ASP- 54 3.31 +/- 0.37 99.935% * 97.3152% (0.34 4.35 25.46) = 100.000% kept HD2 PRO 23 - HN LEU 71 12.27 +/- 0.17 0.045% * 0.1741% (0.13 0.02 0.02) = 0.000% HA1 GLY 53 - HN LEU 71 15.65 +/- 0.31 0.011% * 0.2258% (0.17 0.02 0.02) = 0.000% HA VAL 97 - HN LEU 71 17.77 +/- 1.64 0.007% * 0.1907% (0.15 0.02 0.02) = 0.000% HD2 PRO 23 - HN ASP- 54 21.35 +/- 0.46 0.002% * 0.3451% (0.27 0.02 0.02) = 0.000% HA VAL 97 - HN ASP- 54 31.02 +/- 1.25 0.000% * 0.3780% (0.29 0.02 0.02) = 0.000% HA VAL 114 - HN LEU 71 54.98 +/-11.26 0.000% * 0.4597% (0.35 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 54 62.13 +/-14.61 0.000% * 0.9114% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1471 (2.10, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 1.93, residual support = 5.78: HG3 GLN 56 - HN ASP- 54 4.24 +/- 0.16 97.725% * 96.5329% (0.61 1.93 5.78) = 99.987% kept HB2 LEU 28 - HN LEU 71 8.28 +/- 0.69 2.169% * 0.5494% (0.34 0.02 1.29) = 0.013% HB2 LYS+ 34 - HN LEU 71 15.21 +/- 0.22 0.047% * 0.2827% (0.17 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 71 18.24 +/- 1.07 0.021% * 0.5038% (0.31 0.02 0.02) = 0.000% HB2 LEU 28 - HN ASP- 54 20.55 +/- 0.31 0.008% * 1.0892% (0.67 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 71 17.14 +/- 0.72 0.023% * 0.1615% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASP- 54 21.46 +/- 0.37 0.006% * 0.5605% (0.34 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 54 25.72 +/- 1.03 0.002% * 0.3201% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 7.5, residual support = 22.9: T HN ASP- 55 - HN ASP- 54 2.44 +/- 0.08 99.836% * 98.8813% (0.59 7.50 22.86) = 100.000% kept HN LEU 28 - HN LEU 71 7.22 +/- 0.31 0.162% * 0.0246% (0.05 0.02 1.29) = 0.000% T HN ASP- 55 - HN LEU 71 17.79 +/- 0.25 0.001% * 0.1330% (0.30 0.02 0.02) = 0.000% HN LEU 28 - HN ASP- 54 20.70 +/- 0.33 0.000% * 0.0487% (0.11 0.02 0.02) = 0.000% HN MET 102 - HN LEU 71 27.08 +/- 3.32 0.000% * 0.1275% (0.29 0.02 0.02) = 0.000% HN VAL 39 - HN LEU 71 20.61 +/- 0.26 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% HN VAL 39 - HN ASP- 54 23.46 +/- 0.33 0.000% * 0.0625% (0.14 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 29.54 +/- 3.14 0.000% * 0.1469% (0.33 0.02 0.02) = 0.000% HN MET 102 - HN ASP- 54 39.37 +/- 3.71 0.000% * 0.2527% (0.57 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 41.30 +/- 4.22 0.000% * 0.2913% (0.65 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1474 (8.18, 8.21, 110.69 ppm): 1 diagonal assignment: HN GLY 86 - HN GLY 86 (0.12) kept Peak 1481 (8.19, 8.18, 122.38 ppm): 2 diagonal assignments: HN LYS+ 99 - HN LYS+ 99 (0.65) kept HN MET 96 - HN MET 96 (0.58) kept Peak 1482 (4.18, 8.18, 122.38 ppm): 24 chemical-shift based assignments, quality = 0.389, support = 2.36, residual support = 7.51: O HA GLU- 98 - HN LYS+ 99 2.57 +/- 0.28 64.763% * 62.9027% (0.45 2.14 7.05) = 82.026% kept O HA LYS+ 99 - HN LYS+ 99 2.83 +/- 0.04 35.098% * 25.4315% (0.12 3.37 9.59) = 17.973% kept HA GLU- 98 - HN MET 96 8.03 +/- 0.76 0.091% * 0.4781% (0.37 0.02 0.02) = 0.001% HA THR 85 - HN LYS+ 99 17.65 +/- 4.33 0.004% * 0.9680% (0.74 0.02 0.02) = 0.000% HA LYS+ 99 - HN MET 96 10.29 +/- 0.91 0.018% * 0.1230% (0.09 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 96 10.52 +/- 0.76 0.015% * 0.1230% (0.09 0.02 0.02) = 0.000% HA THR 85 - HN MET 96 16.11 +/- 1.24 0.001% * 0.7883% (0.60 0.02 0.02) = 0.000% HA VAL 84 - HN LYS+ 99 19.03 +/- 3.67 0.002% * 0.5003% (0.38 0.02 0.02) = 0.000% HA VAL 84 - HN MET 96 15.75 +/- 1.20 0.001% * 0.4074% (0.31 0.02 0.02) = 0.000% HA LYS+ 92 - HN LYS+ 99 15.85 +/- 3.14 0.003% * 0.1510% (0.12 0.02 0.02) = 0.000% HA LEU 37 - HN LYS+ 99 19.29 +/- 2.41 0.001% * 0.8103% (0.62 0.02 0.02) = 0.000% HA LEU 37 - HN MET 96 19.31 +/- 1.41 0.000% * 0.6599% (0.50 0.02 0.02) = 0.000% HA GLU- 89 - HN MET 96 19.30 +/- 1.16 0.000% * 0.6599% (0.50 0.02 0.02) = 0.000% HA GLU- 89 - HN LYS+ 99 23.92 +/- 2.96 0.000% * 0.8103% (0.62 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 99 27.78 +/- 3.92 0.000% * 0.6318% (0.48 0.02 0.02) = 0.000% HA THR 2 - HN MET 96 25.44 +/- 1.11 0.000% * 0.5145% (0.39 0.02 0.02) = 0.000% HB THR 14 - HN MET 96 26.34 +/- 1.25 0.000% * 0.5879% (0.45 0.02 0.02) = 0.000% HA1 GLY 76 - HN MET 96 26.26 +/- 0.90 0.000% * 0.5512% (0.42 0.02 0.02) = 0.000% HB THR 14 - HN LYS+ 99 28.70 +/- 2.66 0.000% * 0.7219% (0.55 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 99 31.05 +/- 2.14 0.000% * 0.6769% (0.52 0.02 0.02) = 0.000% HB THR 2 - HN MET 96 26.27 +/- 1.54 0.000% * 0.1230% (0.09 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 99 28.50 +/- 3.53 0.000% * 0.1510% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HN LYS+ 99 55.93 +/- 6.24 0.000% * 0.6769% (0.52 0.02 0.02) = 0.000% HA LYS+ 118 - HN MET 96 61.29 +/- 8.42 0.000% * 0.5512% (0.42 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1483 (1.65, 8.18, 122.38 ppm): 26 chemical-shift based assignments, quality = 0.517, support = 2.93, residual support = 9.59: QD LYS+ 99 - HN LYS+ 99 3.52 +/- 0.70 99.280% * 85.3352% (0.52 2.93 9.59) = 99.995% kept QD LYS+ 92 - HN MET 96 11.24 +/- 1.33 0.192% * 0.7218% (0.64 0.02 0.02) = 0.002% QD LYS+ 99 - HN MET 96 10.46 +/- 1.50 0.210% * 0.4742% (0.42 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN LYS+ 99 13.07 +/- 2.18 0.104% * 0.3603% (0.32 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 99 16.45 +/- 2.77 0.027% * 0.8863% (0.79 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN MET 96 14.80 +/- 1.18 0.026% * 0.6261% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN MET 96 13.63 +/- 1.91 0.053% * 0.2934% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LYS+ 99 16.30 +/- 2.21 0.022% * 0.5051% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN MET 96 15.24 +/- 1.41 0.022% * 0.4114% (0.37 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 99 19.41 +/- 2.63 0.008% * 0.7688% (0.68 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN MET 96 16.89 +/- 1.38 0.012% * 0.4742% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LYS+ 99 18.56 +/- 2.28 0.009% * 0.5823% (0.52 0.02 0.02) = 0.000% HB VAL 73 - HN MET 96 16.64 +/- 0.73 0.013% * 0.2667% (0.24 0.02 0.02) = 0.000% HB2 LEU 7 - HN MET 96 20.09 +/- 1.05 0.004% * 0.7396% (0.66 0.02 0.02) = 0.000% HG LEU 7 - HN MET 96 19.79 +/- 1.10 0.005% * 0.6261% (0.56 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 99 24.25 +/- 2.01 0.002% * 0.9082% (0.81 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 99 24.37 +/- 2.08 0.002% * 0.7688% (0.68 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 99 22.11 +/- 2.27 0.003% * 0.3275% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 18.62 +/- 0.76 0.007% * 0.1277% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 25.27 +/- 1.89 0.001% * 0.1568% (0.14 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 99 53.65 +/- 7.26 0.000% * 0.9516% (0.85 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 99 49.84 +/- 5.93 0.000% * 0.6972% (0.62 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 99 56.67 +/- 8.49 0.000% * 0.9082% (0.81 0.02 0.02) = 0.000% QB LYS+ 118 - HN MET 96 54.65 +/- 8.00 0.000% * 0.5678% (0.50 0.02 0.02) = 0.000% QD LYS+ 120 - HN MET 96 61.11 +/-10.39 0.000% * 0.7396% (0.66 0.02 0.02) = 0.000% QD LYS+ 119 - HN MET 96 58.17 +/- 8.92 0.000% * 0.7750% (0.69 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.77, 8.18, 122.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1485 (1.95, 8.18, 122.38 ppm): 12 chemical-shift based assignments, quality = 0.498, support = 0.0186, residual support = 0.0186: HB2 MET 46 - HN MET 96 12.57 +/- 1.22 20.080% * 11.0038% (0.64 0.02 0.02) = 26.775% kept HB2 MET 46 - HN LYS+ 99 15.61 +/- 2.75 8.990% * 13.5126% (0.79 0.02 0.02) = 14.721% kept HB2 LYS+ 33 - HN LYS+ 99 13.32 +/- 2.35 17.958% * 6.0179% (0.35 0.02 0.02) = 13.095% kept HB2 LYS+ 33 - HN MET 96 12.45 +/- 1.54 22.026% * 4.9006% (0.29 0.02 0.02) = 13.080% kept HB2 LEU 71 - HN MET 96 14.16 +/- 0.59 9.786% * 8.6559% (0.50 0.02 0.02) = 10.265% kept HB3 GLU- 36 - HN MET 96 14.63 +/- 1.40 8.146% * 7.7113% (0.45 0.02 0.02) = 7.612% kept HB3 GLU- 36 - HN LYS+ 99 15.54 +/- 2.21 6.455% * 9.4694% (0.55 0.02 0.02) = 7.407% kept HG3 PRO 23 - HN LYS+ 99 19.94 +/- 3.24 2.212% * 9.4694% (0.55 0.02 0.02) = 2.538% HG3 PRO 23 - HN MET 96 17.65 +/- 1.08 2.589% * 7.7113% (0.45 0.02 0.02) = 2.419% HB2 LEU 71 - HN LYS+ 99 20.19 +/- 2.23 1.486% * 10.6294% (0.62 0.02 0.02) = 1.914% HB3 GLU- 19 - HN MET 96 27.67 +/- 1.20 0.170% * 4.9006% (0.29 0.02 0.02) = 0.101% HB3 GLU- 19 - HN LYS+ 99 30.36 +/- 2.13 0.099% * 6.0179% (0.35 0.02 0.02) = 0.073% Distance limit 5.19 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.586, support = 3.7, residual support = 9.59: QG LYS+ 99 - HN LYS+ 99 3.52 +/- 0.75 99.161% * 91.3078% (0.59 3.70 9.59) = 99.995% kept QG LYS+ 92 - HN MET 96 10.02 +/- 1.12 0.335% * 0.5081% (0.60 0.02 0.02) = 0.002% HG12 ILE 48 - HN MET 96 11.29 +/- 1.16 0.161% * 0.4892% (0.58 0.02 0.02) = 0.001% QG LYS+ 99 - HN MET 96 10.84 +/- 0.91 0.172% * 0.4023% (0.48 0.02 0.02) = 0.001% HB3 LEU 31 - HN MET 96 13.61 +/- 1.26 0.054% * 0.5653% (0.67 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 99 15.25 +/- 2.89 0.033% * 0.6239% (0.74 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 99 16.26 +/- 1.99 0.026% * 0.6008% (0.71 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 99 17.53 +/- 2.03 0.014% * 0.6941% (0.82 0.02 0.02) = 0.000% HG13 ILE 79 - HN MET 96 18.32 +/- 0.98 0.008% * 0.4023% (0.48 0.02 0.02) = 0.000% QG LYS+ 21 - HN MET 96 21.03 +/- 0.87 0.003% * 0.5857% (0.69 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 99 23.58 +/- 2.38 0.002% * 0.7193% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 96 18.94 +/- 0.93 0.006% * 0.2490% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 18.62 +/- 0.76 0.007% * 0.1874% (0.22 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 99 23.28 +/- 1.89 0.002% * 0.4941% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 22.63 +/- 1.82 0.003% * 0.3058% (0.36 0.02 0.02) = 0.000% HG LEU 50 - HN MET 96 19.35 +/- 0.80 0.006% * 0.1159% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN MET 96 24.21 +/- 1.27 0.001% * 0.2626% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 99 26.67 +/- 2.64 0.001% * 0.3225% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 25.27 +/- 1.89 0.001% * 0.2302% (0.27 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 99 25.28 +/- 1.87 0.001% * 0.1423% (0.17 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 99 42.53 +/- 3.73 0.000% * 0.4362% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN MET 96 47.23 +/- 5.57 0.000% * 0.3553% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1488 (4.30, 8.18, 122.38 ppm): 16 chemical-shift based assignments, quality = 0.338, support = 2.33, residual support = 8.42: O HA SER 95 - HN MET 96 3.18 +/- 0.57 98.303% * 85.8594% (0.34 2.33 8.42) = 99.988% kept HB2 SER 27 - HN MET 96 9.07 +/- 0.89 0.374% * 1.3574% (0.62 0.02 0.02) = 0.006% HB THR 62 - HN MET 96 7.64 +/- 0.74 1.172% * 0.2651% (0.12 0.02 0.02) = 0.004% HB2 SER 27 - HN LYS+ 99 13.48 +/- 2.52 0.058% * 1.6669% (0.76 0.02 0.02) = 0.001% HA SER 95 - HN LYS+ 99 11.53 +/- 0.89 0.061% * 0.9047% (0.42 0.02 0.02) = 0.001% HB THR 62 - HN LYS+ 99 14.93 +/- 1.87 0.022% * 0.3255% (0.15 0.02 0.02) = 0.000% HA VAL 82 - HN MET 96 18.41 +/- 1.25 0.005% * 1.3972% (0.64 0.02 0.02) = 0.000% HA VAL 82 - HN LYS+ 99 21.64 +/- 2.81 0.002% * 1.7157% (0.79 0.02 0.02) = 0.000% HA ASP- 75 - HN MET 96 23.28 +/- 0.91 0.001% * 0.4671% (0.21 0.02 0.02) = 0.000% HA ASP- 55 - HN MET 96 27.13 +/- 0.80 0.000% * 0.7963% (0.37 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 99 28.01 +/- 2.35 0.000% * 0.5737% (0.26 0.02 0.02) = 0.000% HA LYS+ 109 - HN LYS+ 99 31.40 +/- 2.13 0.000% * 1.2023% (0.55 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 99 32.97 +/- 1.89 0.000% * 0.9779% (0.45 0.02 0.02) = 0.000% HA LYS+ 109 - HN MET 96 38.01 +/- 3.70 0.000% * 0.9791% (0.45 0.02 0.02) = 0.000% HA THR 111 - HN LYS+ 99 37.05 +/- 3.26 0.000% * 0.8333% (0.38 0.02 0.02) = 0.000% HA THR 111 - HN MET 96 43.29 +/- 5.07 0.000% * 0.6786% (0.31 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1490 (2.17, 8.18, 122.38 ppm): 20 chemical-shift based assignments, quality = 0.765, support = 2.68, residual support = 7.05: QG GLU- 98 - HN LYS+ 99 3.93 +/- 0.55 93.264% * 90.6164% (0.76 2.68 7.05) = 99.954% kept QG GLU- 98 - HN MET 96 7.51 +/- 0.91 3.442% * 0.5513% (0.62 0.02 0.02) = 0.022% QG GLU- 101 - HN LYS+ 99 7.54 +/- 0.78 2.752% * 0.6305% (0.71 0.02 0.02) = 0.021% HB ILE 48 - HN MET 96 11.71 +/- 1.03 0.175% * 0.5135% (0.58 0.02 0.02) = 0.001% HB2 GLU- 36 - HN MET 96 14.03 +/- 1.39 0.071% * 0.6026% (0.68 0.02 0.02) = 0.001% QG GLU- 101 - HN MET 96 14.05 +/- 1.73 0.080% * 0.5135% (0.58 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LYS+ 99 15.13 +/- 2.39 0.051% * 0.7399% (0.84 0.02 0.02) = 0.000% HG LEU 68 - HN MET 96 15.26 +/- 0.97 0.035% * 0.3729% (0.42 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 96 15.95 +/- 1.03 0.028% * 0.3729% (0.42 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 99 17.47 +/- 1.88 0.016% * 0.6305% (0.71 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 96 16.75 +/- 0.80 0.019% * 0.4464% (0.50 0.02 0.02) = 0.000% HB2 MET 26 - HN LYS+ 99 18.85 +/- 2.89 0.018% * 0.4579% (0.52 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 96 16.84 +/- 1.41 0.022% * 0.3729% (0.42 0.02 0.02) = 0.000% HG LEU 68 - HN LYS+ 99 19.84 +/- 2.63 0.011% * 0.4579% (0.52 0.02 0.02) = 0.000% HB2 LEU 68 - HN LYS+ 99 21.45 +/- 2.79 0.007% * 0.5482% (0.62 0.02 0.02) = 0.000% QG GLU- 89 - HN LYS+ 99 20.84 +/- 2.45 0.006% * 0.4579% (0.52 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 96 24.43 +/- 0.70 0.002% * 0.3234% (0.37 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LYS+ 99 28.32 +/- 3.37 0.001% * 0.3972% (0.45 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 96 27.72 +/- 1.32 0.001% * 0.4464% (0.50 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 99 30.50 +/- 2.24 0.001% * 0.5482% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1491 (2.54, 8.18, 122.38 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 1.55, residual support = 1.98: O QB MET 96 - HN MET 96 2.90 +/- 0.27 99.286% * 89.5455% (0.34 1.55 1.98) = 99.986% kept HB3 ASP- 44 - HN LYS+ 99 10.09 +/- 3.32 0.311% * 2.1190% (0.62 0.02 0.02) = 0.007% QB MET 96 - HN LYS+ 99 7.90 +/- 0.51 0.291% * 1.4204% (0.42 0.02 0.02) = 0.005% HB3 ASP- 44 - HN MET 96 9.92 +/- 1.35 0.107% * 1.7256% (0.50 0.02 0.02) = 0.002% HB2 ASP- 90 - HN MET 96 16.49 +/- 0.81 0.003% * 2.3293% (0.68 0.02 0.02) = 0.000% HB2 ASP- 90 - HN LYS+ 99 20.92 +/- 3.68 0.001% * 2.8603% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1492 (4.79, 8.17, 122.08 ppm): 3 chemical-shift based assignments, quality = 0.371, support = 0.0194, residual support = 0.0194: HA GLN 49 - HN MET 96 15.53 +/- 0.88 86.395% * 75.3793% (0.38 0.02 0.02) = 97.041% kept HA GLN 49 - HN LYS+ 99 21.71 +/- 1.95 12.815% * 14.8974% (0.08 0.02 0.02) = 2.845% HA GLN 49 - HN TYR 107 38.98 +/- 7.07 0.791% * 9.7233% (0.05 0.02 0.02) = 0.115% Distance limit 4.63 A violated in 20 structures by 10.90 A, eliminated. Peak unassigned. Peak 1493 (8.16, 8.17, 122.08 ppm): 3 diagonal assignments: HN MET 96 - HN MET 96 (0.35) kept HN TYR 107 - HN TYR 107 (0.10) kept HN LYS+ 99 - HN LYS+ 99 (0.08) kept Peak 1494 (2.95, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.101, support = 3.48, residual support = 74.2: O HB3 TYR 107 - HN TYR 107 3.22 +/- 0.37 99.890% * 74.1235% (0.10 3.48 74.23) = 99.998% kept HG2 MET 26 - HN MET 96 13.98 +/- 1.20 0.022% * 3.1979% (0.76 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN MET 96 15.55 +/- 2.12 0.021% * 2.8743% (0.68 0.02 0.02) = 0.001% HB3 PHE 91 - HN MET 96 13.54 +/- 1.03 0.024% * 0.7377% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LYS+ 99 15.31 +/- 1.95 0.016% * 0.5681% (0.13 0.02 0.02) = 0.000% HG2 MET 26 - HN LYS+ 99 17.13 +/- 2.57 0.010% * 0.6320% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 96 22.10 +/- 0.93 0.001% * 3.2843% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 96 21.86 +/- 1.18 0.001% * 2.8743% (0.68 0.02 0.02) = 0.000% HB3 PHE 91 - HN LYS+ 99 18.66 +/- 3.75 0.009% * 0.1458% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN TYR 107 25.51 +/- 6.71 0.003% * 0.3708% (0.09 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 96 29.81 +/- 0.79 0.000% * 2.9718% (0.71 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 96 33.80 +/- 2.91 0.000% * 3.3063% (0.78 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 99 26.90 +/- 1.42 0.000% * 0.6534% (0.16 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 99 27.73 +/- 1.91 0.000% * 0.6491% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 99 28.73 +/- 2.22 0.000% * 0.5681% (0.13 0.02 0.02) = 0.000% HG2 MET 26 - HN TYR 107 31.58 +/- 6.60 0.000% * 0.4125% (0.10 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 96 31.00 +/- 1.21 0.000% * 0.5803% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 99 35.65 +/- 1.90 0.000% * 0.5873% (0.14 0.02 0.02) = 0.000% HB2 PHE 51 - HN TYR 107 42.41 +/- 8.24 0.000% * 0.4236% (0.10 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 37.04 +/- 7.75 0.000% * 0.0952% (0.02 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 99 33.83 +/- 2.32 0.000% * 0.1147% (0.03 0.02 0.02) = 0.000% HB3 PHE 16 - HN TYR 107 40.94 +/-11.45 0.000% * 0.0749% (0.02 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN TYR 107 46.38 +/- 7.09 0.000% * 0.3708% (0.09 0.02 0.02) = 0.000% HB2 ASP- 55 - HN TYR 107 49.62 +/- 8.76 0.000% * 0.3833% (0.09 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1495 (4.42, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.0994, support = 4.06, residual support = 74.2: O HA TYR 107 - HN TYR 107 2.84 +/- 0.15 99.877% * 79.2194% (0.10 4.06 74.23) = 99.999% kept HB THR 42 - HN MET 96 12.95 +/- 1.30 0.013% * 2.3602% (0.60 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 99 12.90 +/- 3.33 0.036% * 0.4665% (0.12 0.02 0.02) = 0.000% HA SER 103 - HN LYS+ 99 13.24 +/- 0.61 0.011% * 0.5890% (0.15 0.02 0.02) = 0.000% HA SER 103 - HN TYR 107 12.70 +/- 0.64 0.013% * 0.3845% (0.10 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 96 17.03 +/- 0.72 0.002% * 1.3846% (0.35 0.02 0.02) = 0.000% HA MET 102 - HN LYS+ 99 10.70 +/- 0.62 0.039% * 0.0826% (0.02 0.02 0.02) = 0.000% HA SER 103 - HN MET 96 20.79 +/- 1.58 0.001% * 2.9805% (0.76 0.02 0.02) = 0.000% HA TYR 77 - HN MET 96 23.23 +/- 0.83 0.000% * 1.7485% (0.45 0.02 0.02) = 0.000% HA MET 102 - HN MET 96 18.68 +/- 1.43 0.001% * 0.4180% (0.11 0.02 0.02) = 0.000% HA SER 113 - HN TYR 107 19.09 +/- 1.23 0.001% * 0.3573% (0.09 0.02 0.02) = 0.000% HB THR 42 - HN TYR 107 27.10 +/- 7.55 0.001% * 0.3045% (0.08 0.02 0.02) = 0.000% HA GLN 56 - HN MET 96 25.97 +/- 0.67 0.000% * 1.2697% (0.32 0.02 0.02) = 0.000% HA MET 102 - HN TYR 107 15.56 +/- 0.60 0.004% * 0.0539% (0.01 0.02 0.02) = 0.000% HA TYR 107 - HN MET 96 33.05 +/- 2.89 0.000% * 3.0273% (0.77 0.02 0.02) = 0.000% HA TYR 107 - HN LYS+ 99 26.04 +/- 1.56 0.000% * 0.5983% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 99 24.15 +/- 2.03 0.000% * 0.2736% (0.07 0.02 0.02) = 0.000% HA TYR 77 - HN LYS+ 99 28.76 +/- 1.96 0.000% * 0.3456% (0.09 0.02 0.02) = 0.000% HA SER 113 - HN MET 96 48.07 +/- 5.96 0.000% * 2.7698% (0.71 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 99 32.33 +/- 1.93 0.000% * 0.2509% (0.06 0.02 0.02) = 0.000% HA SER 113 - HN LYS+ 99 42.10 +/- 3.85 0.000% * 0.5474% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HN TYR 107 42.97 +/- 8.15 0.000% * 0.2255% (0.06 0.02 0.02) = 0.000% HA1 GLY 59 - HN TYR 107 43.12 +/- 6.41 0.000% * 0.1786% (0.05 0.02 0.02) = 0.000% HA GLN 56 - HN TYR 107 48.36 +/- 7.91 0.000% * 0.1638% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1496 (2.02, 8.17, 122.08 ppm): 42 chemical-shift based assignments, quality = 0.298, support = 3.12, residual support = 7.68: O QB LYS+ 99 - HN LYS+ 99 2.31 +/- 0.23 87.999% * 12.8175% (0.16 3.36 9.59) = 71.098% kept QG MET 96 - HN MET 96 3.87 +/- 0.54 7.593% * 36.8985% (0.63 2.39 1.98) = 17.661% kept HB VAL 97 - HN MET 96 4.46 +/- 0.84 3.857% * 46.2291% (0.68 2.76 4.58) = 11.238% kept HB VAL 97 - HN LYS+ 99 5.98 +/- 0.65 0.422% * 0.0661% (0.13 0.02 0.21) = 0.002% QB LYS+ 99 - HN MET 96 9.41 +/- 0.69 0.022% * 0.3856% (0.79 0.02 0.02) = 0.001% QG MET 96 - HN LYS+ 99 7.80 +/- 0.68 0.072% * 0.0610% (0.12 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 96 11.96 +/- 0.80 0.007% * 0.3221% (0.66 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 96 14.26 +/- 1.76 0.004% * 0.2495% (0.51 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 99 10.52 +/- 0.82 0.013% * 0.0235% (0.05 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 96 16.90 +/- 1.07 0.001% * 0.2339% (0.48 0.02 0.02) = 0.000% HB ILE 79 - HN MET 96 18.75 +/- 1.10 0.000% * 0.3856% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 96 18.14 +/- 1.35 0.001% * 0.2183% (0.45 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 99 16.64 +/- 2.47 0.001% * 0.0493% (0.10 0.02 0.02) = 0.000% QG MET 102 - HN MET 96 17.71 +/- 1.38 0.001% * 0.1190% (0.24 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 96 15.65 +/- 1.21 0.001% * 0.0522% (0.11 0.02 0.02) = 0.000% QB MET 18 - HN MET 96 21.58 +/- 1.06 0.000% * 0.3722% (0.76 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 99 18.62 +/- 2.23 0.001% * 0.0637% (0.13 0.02 0.02) = 0.000% QG MET 102 - HN TYR 107 13.49 +/- 0.93 0.002% * 0.0154% (0.03 0.02 0.02) = 0.000% HB ILE 9 - HN MET 96 22.55 +/- 1.18 0.000% * 0.1585% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 99 19.55 +/- 2.11 0.000% * 0.0432% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HN TYR 107 21.43 +/- 1.45 0.000% * 0.0497% (0.10 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 99 23.21 +/- 1.88 0.000% * 0.0762% (0.16 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 99 23.16 +/- 2.21 0.000% * 0.0462% (0.09 0.02 0.02) = 0.000% HB VAL 114 - HN TYR 107 22.07 +/- 1.46 0.000% * 0.0493% (0.10 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 99 24.06 +/- 1.81 0.000% * 0.0736% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HN TYR 107 30.42 +/- 8.50 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 99 18.86 +/- 2.85 0.001% * 0.0103% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN TYR 107 29.18 +/- 8.38 0.000% * 0.0282% (0.06 0.02 0.02) = 0.000% QB MET 18 - HN TYR 107 31.82 +/- 9.04 0.000% * 0.0480% (0.10 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 96 27.18 +/- 1.22 0.000% * 0.0763% (0.16 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 99 25.50 +/- 2.01 0.000% * 0.0313% (0.06 0.02 0.02) = 0.000% QG MET 96 - HN TYR 107 28.07 +/- 2.23 0.000% * 0.0398% (0.08 0.02 0.02) = 0.000% HB VAL 97 - HN TYR 107 29.63 +/- 2.29 0.000% * 0.0432% (0.09 0.02 0.02) = 0.000% HB ILE 79 - HN TYR 107 36.59 +/- 8.19 0.000% * 0.0497% (0.10 0.02 0.02) = 0.000% HB ILE 9 - HN TYR 107 35.12 +/- 9.75 0.000% * 0.0205% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HN TYR 107 37.76 +/- 6.32 0.000% * 0.0416% (0.08 0.02 0.02) = 0.000% HB VAL 114 - HN MET 96 50.66 +/- 6.08 0.000% * 0.3822% (0.78 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 99 29.96 +/- 2.15 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HG3 GLN 49 - HN TYR 107 40.48 +/- 7.31 0.000% * 0.0302% (0.06 0.02 0.02) = 0.000% HB2 GLU- 19 - HN TYR 107 37.70 +/-10.05 0.000% * 0.0098% (0.02 0.02 0.02) = 0.000% HB3 MET 26 - HN TYR 107 32.83 +/- 6.79 0.000% * 0.0067% (0.01 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 99 44.77 +/- 3.84 0.000% * 0.0755% (0.15 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1497 (7.07, 8.17, 122.08 ppm): 9 chemical-shift based assignments, quality = 0.23, support = 3.34, residual support = 57.3: QD TYR 107 - HN TYR 107 3.92 +/- 0.46 65.757% * 55.3155% (0.08 4.23 74.23) = 77.124% kept HD22 ASN 29 - HN MET 96 5.52 +/- 2.10 27.582% * 39.0221% (0.74 0.31 0.17) = 22.821% kept QD TYR 100 - HN LYS+ 99 6.11 +/- 0.55 6.013% * 0.3600% (0.11 0.02 6.43) = 0.046% HD22 ASN 29 - HN LYS+ 99 10.09 +/- 1.96 0.556% * 0.4957% (0.15 0.02 0.02) = 0.006% QD TYR 100 - HN MET 96 12.80 +/- 1.20 0.082% * 1.8214% (0.54 0.02 0.02) = 0.003% QD TYR 100 - HN TYR 107 18.75 +/- 1.71 0.007% * 0.2349% (0.07 0.02 0.02) = 0.000% QD TYR 107 - HN MET 96 29.76 +/- 2.64 0.000% * 2.0264% (0.60 0.02 0.02) = 0.000% QD TYR 107 - HN LYS+ 99 23.45 +/- 1.37 0.002% * 0.4005% (0.12 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 30.28 +/- 4.01 0.000% * 0.3235% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1498 (0.89, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.293, support = 1.84, residual support = 3.67: QG1 VAL 97 - HN MET 96 4.99 +/- 0.65 24.219% * 83.2998% (0.35 2.09 4.58) = 79.069% kept QG1 VAL 97 - HN LYS+ 99 3.85 +/- 0.91 75.550% * 7.0669% (0.07 0.90 0.21) = 20.925% kept QG1 VAL 73 - HN MET 96 12.98 +/- 0.61 0.068% * 0.7960% (0.35 0.02 0.02) = 0.002% QG1 VAL 39 - HN MET 96 14.82 +/- 1.09 0.032% * 0.7960% (0.35 0.02 0.02) = 0.001% QG2 VAL 38 - HN MET 96 17.16 +/- 1.19 0.013% * 1.7597% (0.78 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 96 16.02 +/- 1.15 0.021% * 0.6056% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 96 18.94 +/- 0.93 0.007% * 1.4943% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 96 15.58 +/- 0.62 0.022% * 0.3109% (0.14 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 99 16.75 +/- 2.27 0.017% * 0.1573% (0.07 0.02 0.02) = 0.000% QG2 VAL 38 - HN LYS+ 99 18.96 +/- 1.96 0.007% * 0.3478% (0.15 0.02 0.02) = 0.000% QG1 VAL 73 - HN LYS+ 99 17.88 +/- 1.63 0.010% * 0.1573% (0.07 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 107 19.01 +/- 1.58 0.007% * 0.1834% (0.08 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 107 26.75 +/- 8.28 0.004% * 0.2270% (0.10 0.02 0.02) = 0.000% QD1 LEU 7 - HN LYS+ 99 19.53 +/- 1.94 0.006% * 0.1197% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 22.63 +/- 1.82 0.002% * 0.2953% (0.13 0.02 0.02) = 0.000% QG1 VAL 39 - HN TYR 107 26.27 +/- 7.91 0.004% * 0.1027% (0.05 0.02 0.02) = 0.000% QD1 LEU 50 - HN LYS+ 99 20.81 +/- 1.63 0.004% * 0.0614% (0.03 0.02 0.02) = 0.000% QG1 VAL 97 - HN TYR 107 23.58 +/- 2.10 0.002% * 0.1027% (0.05 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 96 42.95 +/- 5.27 0.000% * 1.4216% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 107 33.11 +/- 7.93 0.000% * 0.1928% (0.09 0.02 0.02) = 0.000% QD1 LEU 7 - HN TYR 107 30.43 +/- 6.56 0.001% * 0.0781% (0.03 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 99 38.00 +/- 3.48 0.000% * 0.2810% (0.12 0.02 0.02) = 0.000% QG1 VAL 73 - HN TYR 107 31.86 +/- 5.50 0.000% * 0.1027% (0.05 0.02 0.02) = 0.000% QD1 LEU 50 - HN TYR 107 34.70 +/- 5.83 0.000% * 0.0401% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1499 (3.86, 8.17, 122.08 ppm): 33 chemical-shift based assignments, quality = 0.759, support = 2.44, residual support = 8.42: QB SER 95 - HN MET 96 3.32 +/- 0.54 87.496% * 93.5728% (0.76 2.44 8.42) = 99.985% kept HA1 GLY 108 - HN TYR 107 5.14 +/- 0.49 10.461% * 0.0783% (0.08 0.02 20.03) = 0.010% HA1 GLY 64 - HN MET 96 6.87 +/- 1.11 1.433% * 0.2209% (0.22 0.02 0.02) = 0.004% QB SER 95 - HN LYS+ 99 10.10 +/- 1.01 0.175% * 0.1516% (0.15 0.02 0.02) = 0.000% HB3 SER 45 - HN MET 96 13.24 +/- 1.31 0.028% * 0.4499% (0.45 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 99 14.80 +/- 3.94 0.091% * 0.0889% (0.09 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 96 14.95 +/- 0.86 0.012% * 0.5458% (0.54 0.02 0.02) = 0.000% HA LEU 68 - HN MET 96 14.64 +/- 0.66 0.014% * 0.4499% (0.45 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 99 12.18 +/- 1.18 0.061% * 0.0704% (0.07 0.02 0.02) = 0.000% QB SER 103 - HN TYR 107 11.02 +/- 0.61 0.088% * 0.0460% (0.05 0.02 0.02) = 0.000% HB THR 41 - HN MET 96 18.01 +/- 1.30 0.004% * 0.7669% (0.76 0.02 0.02) = 0.000% HA LYS+ 33 - HN MET 96 13.15 +/- 1.43 0.026% * 0.1075% (0.11 0.02 0.02) = 0.000% HA1 GLY 64 - HN LYS+ 99 12.75 +/- 1.60 0.047% * 0.0437% (0.04 0.02 0.02) = 0.000% QB SER 103 - HN MET 96 18.75 +/- 2.04 0.004% * 0.3562% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN MET 96 20.60 +/- 1.36 0.002% * 0.7335% (0.73 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 99 19.11 +/- 3.61 0.010% * 0.1079% (0.11 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 99 19.22 +/- 3.25 0.005% * 0.1516% (0.15 0.02 0.02) = 0.000% HB THR 41 - HN TYR 107 30.20 +/-10.00 0.006% * 0.0989% (0.10 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 14.13 +/- 2.00 0.026% * 0.0213% (0.02 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 99 20.08 +/- 2.48 0.003% * 0.0889% (0.09 0.02 0.02) = 0.000% HA VAL 39 - HN TYR 107 31.60 +/-10.39 0.003% * 0.0946% (0.09 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 99 22.35 +/- 2.67 0.002% * 0.1450% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - HN MET 96 30.20 +/- 1.14 0.000% * 0.4181% (0.41 0.02 0.02) = 0.000% HB3 SER 45 - HN TYR 107 30.54 +/- 7.88 0.001% * 0.0580% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 96 35.78 +/- 2.88 0.000% * 0.6073% (0.60 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 99 29.03 +/- 1.59 0.000% * 0.1200% (0.12 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 107 27.14 +/- 6.95 0.002% * 0.0139% (0.01 0.02 0.02) = 0.000% QB SER 95 - HN TYR 107 29.44 +/- 3.26 0.000% * 0.0989% (0.10 0.02 0.02) = 0.000% HB3 SER 67 - HN TYR 107 35.90 +/- 5.90 0.000% * 0.0704% (0.07 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 99 33.56 +/- 2.11 0.000% * 0.0826% (0.08 0.02 0.02) = 0.000% HD2 PRO 17 - HN TYR 107 41.76 +/-10.89 0.000% * 0.0539% (0.05 0.02 0.02) = 0.000% HA LEU 68 - HN TYR 107 37.05 +/- 6.07 0.000% * 0.0580% (0.06 0.02 0.02) = 0.000% HA1 GLY 64 - HN TYR 107 32.49 +/- 4.56 0.000% * 0.0285% (0.03 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1500 (3.06, 8.17, 122.08 ppm): 15 chemical-shift based assignments, quality = 0.0812, support = 3.42, residual support = 74.2: O HB2 TYR 107 - HN TYR 107 2.47 +/- 0.38 99.979% * 75.7525% (0.08 3.42 74.23) = 99.999% kept HB2 PHE 91 - HN MET 96 12.90 +/- 0.77 0.008% * 3.8478% (0.71 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN MET 96 15.06 +/- 1.77 0.003% * 3.9605% (0.73 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN MET 96 17.62 +/- 1.44 0.001% * 4.2524% (0.78 0.02 0.02) = 0.000% HB2 PHE 91 - HN LYS+ 99 18.08 +/- 3.80 0.005% * 0.7604% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN LYS+ 99 18.26 +/- 2.21 0.001% * 0.8404% (0.15 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN LYS+ 99 19.89 +/- 3.18 0.001% * 0.7827% (0.14 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 23.50 +/- 1.17 0.000% * 3.1155% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 27.69 +/- 7.70 0.000% * 0.5485% (0.10 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 32.58 +/- 2.73 0.000% * 3.4355% (0.63 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 99 25.57 +/- 1.32 0.000% * 0.6790% (0.12 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 99 27.04 +/- 2.96 0.000% * 0.6157% (0.11 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 38.97 +/-10.39 0.000% * 0.4019% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 36.82 +/- 7.72 0.000% * 0.5109% (0.09 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 36.86 +/- 7.63 0.000% * 0.4963% (0.09 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1501 (4.79, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 6.6, residual support = 74.3: O HA GLN 49 - HN LEU 50 2.30 +/- 0.04 100.000% * 99.7292% (0.58 6.60 74.32) = 100.000% kept HA GLN 49 - HN ASP- 104 31.83 +/- 4.67 0.000% * 0.2559% (0.49 0.02 0.02) = 0.000% HA GLN 49 - HN ARG+ 110 45.21 +/- 8.66 0.000% * 0.0149% (0.03 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.06, 8.38, 122.86 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 7.61, residual support = 169.7: O HB3 LEU 50 - HN LEU 50 2.67 +/- 0.08 99.571% * 98.4586% (0.76 7.61 169.65) = 99.999% kept QD2 LEU 71 - HN LEU 50 7.85 +/- 0.28 0.156% * 0.2587% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 50 7.89 +/- 0.27 0.156% * 0.2541% (0.75 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 50 8.25 +/- 0.16 0.116% * 0.1781% (0.52 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 104 22.56 +/- 4.92 0.001% * 0.1507% (0.44 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 104 24.36 +/- 2.67 0.000% * 0.2189% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 28.46 +/- 5.28 0.000% * 0.2151% (0.63 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 104 32.82 +/- 4.42 0.000% * 0.2189% (0.64 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 110 32.82 +/- 8.33 0.000% * 0.0088% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.51 +/- 9.52 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% QD2 LEU 71 - HN ARG+ 110 36.45 +/- 5.71 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% HB3 LEU 50 - HN ARG+ 110 45.81 +/- 8.82 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1503 (8.36, 8.38, 122.86 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.61) kept HN LEU 50 - HN LEU 50 (0.31) kept Peak 1504 (0.82, 8.38, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.66, support = 1.5, residual support = 6.91: QD2 LEU 61 - HN LEU 50 3.34 +/- 0.59 90.624% * 88.4044% (0.66 1.50 6.92) = 99.934% kept QG2 ILE 79 - HN LEU 50 5.95 +/- 0.12 3.849% * 0.8242% (0.46 0.02 8.00) = 0.040% QD2 LEU 28 - HN LEU 50 6.33 +/- 0.36 3.032% * 0.2689% (0.15 0.02 0.02) = 0.010% QG2 THR 10 - HN LEU 50 7.89 +/- 0.27 0.725% * 0.8851% (0.50 0.02 0.02) = 0.008% QD2 LEU 7 - HN LEU 50 7.75 +/- 0.56 0.856% * 0.2097% (0.12 0.02 0.02) = 0.002% QG2 VAL 84 - HN LEU 50 10.26 +/- 0.16 0.153% * 0.7693% (0.43 0.02 0.02) = 0.001% HG LEU 71 - HN LEU 50 10.81 +/- 0.28 0.109% * 1.0385% (0.58 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 50 9.05 +/- 0.20 0.324% * 0.3025% (0.17 0.02 0.02) = 0.001% QG2 ILE 9 - HN LEU 50 10.16 +/- 0.19 0.160% * 0.4194% (0.23 0.02 0.02) = 0.001% QG2 VAL 39 - HN LEU 50 12.36 +/- 0.30 0.049% * 0.4635% (0.26 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 50 12.44 +/- 0.23 0.049% * 0.3778% (0.21 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 104 20.94 +/- 5.50 0.025% * 0.3198% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 104 21.68 +/- 6.18 0.018% * 0.3924% (0.22 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 104 21.66 +/- 5.08 0.010% * 0.6512% (0.36 0.02 0.02) = 0.000% QG2 ILE 79 - HN ASP- 104 24.15 +/- 4.34 0.002% * 0.6977% (0.39 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 104 23.91 +/- 5.25 0.003% * 0.3550% (0.20 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 104 26.46 +/- 3.23 0.001% * 0.9978% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 28.46 +/- 5.28 0.001% * 0.7492% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 104 24.43 +/- 4.83 0.002% * 0.2561% (0.14 0.02 0.02) = 0.000% QD2 LEU 28 - HN ASP- 104 22.72 +/- 3.38 0.002% * 0.2276% (0.13 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 104 29.72 +/- 3.49 0.000% * 0.8791% (0.49 0.02 0.02) = 0.000% QD2 LEU 7 - HN ASP- 104 27.86 +/- 4.25 0.001% * 0.1775% (0.10 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 110 31.68 +/- 9.14 0.003% * 0.0229% (0.01 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 110 32.73 +/- 9.41 0.001% * 0.0207% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.51 +/- 9.52 0.000% * 0.0438% (0.02 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 110 33.68 +/- 7.04 0.001% * 0.0380% (0.02 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 110 34.30 +/- 8.07 0.000% * 0.0407% (0.02 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 110 33.43 +/- 9.04 0.001% * 0.0150% (0.01 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 110 33.45 +/- 6.84 0.001% * 0.0187% (0.01 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 110 38.00 +/- 6.66 0.000% * 0.0583% (0.03 0.02 0.02) = 0.000% QD2 LEU 28 - HN ARG+ 110 34.35 +/- 6.51 0.000% * 0.0133% (0.01 0.02 0.02) = 0.000% QD2 LEU 7 - HN ARG+ 110 37.12 +/- 8.52 0.000% * 0.0104% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 110 43.82 +/- 7.20 0.000% * 0.0513% (0.03 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 6.96, residual support = 169.7: O HA LEU 50 - HN LEU 50 2.94 +/- 0.00 99.821% * 99.1251% (0.75 6.96 169.65) = 100.000% kept HA ALA 81 - HN LEU 50 8.48 +/- 0.19 0.173% * 0.2087% (0.55 0.02 0.02) = 0.000% HA TYR 22 - HN LEU 50 15.31 +/- 0.27 0.005% * 0.1182% (0.31 0.02 0.02) = 0.000% HA ALA 81 - HN ASP- 104 28.09 +/- 5.79 0.000% * 0.1767% (0.47 0.02 0.02) = 0.000% HA TYR 22 - HN ASP- 104 27.76 +/- 5.59 0.001% * 0.1000% (0.26 0.02 0.02) = 0.000% HA LEU 50 - HN ASP- 104 33.49 +/- 4.80 0.000% * 0.2411% (0.64 0.02 0.02) = 0.000% HA TYR 22 - HN ARG+ 110 38.55 +/-10.23 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% HA ALA 81 - HN ARG+ 110 40.90 +/- 9.63 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% HA LEU 50 - HN ARG+ 110 45.88 +/- 9.46 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.85, 8.38, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.635, support = 7.66, residual support = 169.6: O HB2 LEU 50 - HN LEU 50 2.74 +/- 0.06 93.532% * 96.6717% (0.64 7.66 169.65) = 99.988% kept HB2 LYS+ 58 - HN LEU 50 4.48 +/- 0.36 5.462% * 0.1711% (0.43 0.02 46.81) = 0.010% QB GLU- 60 - HN LEU 50 6.03 +/- 0.29 0.871% * 0.0933% (0.23 0.02 0.02) = 0.001% QB LYS+ 32 - HN LEU 50 10.20 +/- 0.32 0.036% * 0.2790% (0.70 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 50 11.09 +/- 0.28 0.022% * 0.2790% (0.70 0.02 0.02) = 0.000% HG LEU 35 - HN LEU 50 10.76 +/- 0.82 0.029% * 0.0933% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 50 12.51 +/- 0.48 0.011% * 0.2194% (0.55 0.02 0.02) = 0.000% HB2 LEU 35 - HN LEU 50 11.65 +/- 0.29 0.016% * 0.0933% (0.23 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 50 15.36 +/- 0.65 0.003% * 0.2710% (0.68 0.02 0.02) = 0.000% HB3 MET 46 - HN LEU 50 12.83 +/- 0.75 0.010% * 0.0529% (0.13 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 104 20.63 +/- 4.31 0.002% * 0.2361% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 50 15.18 +/- 0.29 0.003% * 0.0840% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 104 22.42 +/- 4.16 0.001% * 0.1858% (0.47 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 104 30.02 +/- 6.84 0.000% * 0.2361% (0.59 0.02 0.02) = 0.000% HB3 MET 46 - HN ASP- 104 23.13 +/- 5.58 0.001% * 0.0448% (0.11 0.02 0.02) = 0.000% HB2 LEU 35 - HN ASP- 104 25.20 +/- 5.55 0.001% * 0.0790% (0.20 0.02 0.02) = 0.000% HG LEU 35 - HN ASP- 104 26.49 +/- 5.73 0.000% * 0.0790% (0.20 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 104 28.44 +/- 3.96 0.000% * 0.0790% (0.20 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 104 34.42 +/- 4.42 0.000% * 0.2137% (0.54 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 104 38.52 +/- 6.58 0.000% * 0.2294% (0.58 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 104 32.79 +/- 4.53 0.000% * 0.0711% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 104 36.40 +/- 4.24 0.000% * 0.1448% (0.36 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 110 33.27 +/- 7.02 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 110 36.88 +/- 7.26 0.000% * 0.0108% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 110 42.35 +/-10.61 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 110 37.50 +/- 9.64 0.000% * 0.0046% (0.01 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 110 38.50 +/-10.12 0.000% * 0.0046% (0.01 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 110 47.05 +/-12.95 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 110 37.34 +/- 8.21 0.000% * 0.0026% (0.01 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 110 47.30 +/- 8.93 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% QB GLU- 60 - HN ARG+ 110 41.31 +/- 6.85 0.000% * 0.0046% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ARG+ 110 45.35 +/- 8.59 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 110 49.55 +/- 8.62 0.000% * 0.0085% (0.02 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1507 (0.14, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 7.89, residual support = 16.6: QD2 LEU 57 - HN LEU 50 3.33 +/- 0.37 100.000% * 99.7734% (0.46 7.89 16.59) = 100.000% kept QD2 LEU 57 - HN ASP- 104 29.94 +/- 4.04 0.000% * 0.2141% (0.39 0.02 0.02) = 0.000% QD2 LEU 57 - HN ARG+ 110 40.65 +/- 7.60 0.000% * 0.0125% (0.02 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.60, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.454, support = 7.8, residual support = 59.8: HB3 LYS+ 58 - HN LEU 50 2.98 +/- 0.26 72.257% * 27.4801% (0.25 8.02 46.81) = 52.775% kept HB3 GLN 49 - HN LEU 50 3.76 +/- 0.61 25.231% * 70.4142% (0.68 7.55 74.32) = 47.220% kept QD LYS+ 58 - HN LEU 50 5.51 +/- 0.38 1.823% * 0.0642% (0.23 0.02 46.81) = 0.003% HB2 LEU 57 - HN LEU 50 7.25 +/- 0.33 0.414% * 0.1013% (0.37 0.02 16.59) = 0.001% HB VAL 73 - HN LEU 50 8.69 +/- 0.24 0.121% * 0.0781% (0.29 0.02 0.87) = 0.000% QD LYS+ 66 - HN LEU 50 10.42 +/- 0.33 0.041% * 0.1921% (0.70 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 50 9.41 +/- 0.53 0.074% * 0.0710% (0.26 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 104 21.37 +/- 6.87 0.007% * 0.1758% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 104 17.95 +/- 4.68 0.007% * 0.0601% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 50 14.76 +/- 0.77 0.005% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 50 20.07 +/- 0.60 0.001% * 0.2076% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LEU 50 15.62 +/- 0.38 0.004% * 0.0364% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LEU 50 16.48 +/- 0.44 0.003% * 0.0463% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LEU 50 19.19 +/- 0.71 0.001% * 0.0710% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ASP- 104 21.39 +/- 5.07 0.002% * 0.0392% (0.14 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 104 27.03 +/- 2.76 0.000% * 0.1626% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 104 23.08 +/- 5.07 0.001% * 0.0308% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ASP- 104 23.57 +/- 5.27 0.001% * 0.0308% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 104 28.53 +/- 5.66 0.000% * 0.0601% (0.22 0.02 0.02) = 0.000% QB ARG+ 115 - HN ARG+ 110 15.39 +/- 0.74 0.004% * 0.0042% (0.02 0.02 0.02) = 0.000% HB3 LEU 37 - HN ARG+ 110 32.17 +/-10.71 0.001% * 0.0103% (0.04 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 104 32.78 +/- 5.06 0.000% * 0.1580% (0.58 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 104 31.49 +/- 4.33 0.000% * 0.0661% (0.24 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 104 31.26 +/- 1.97 0.000% * 0.0724% (0.26 0.02 0.02) = 0.000% QD LYS+ 58 - HN ASP- 104 33.87 +/- 4.22 0.000% * 0.0544% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 35.71 +/- 4.42 0.000% * 0.0580% (0.21 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 104 39.40 +/- 4.79 0.000% * 0.0857% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 110 32.08 +/- 7.19 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 110 34.04 +/- 8.62 0.000% * 0.0023% (0.01 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 50 52.32 +/-11.10 0.000% * 0.0855% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 110 35.33 +/- 9.42 0.000% * 0.0018% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ARG+ 110 35.47 +/- 8.92 0.000% * 0.0018% (0.01 0.02 0.02) = 0.000% QD LYS+ 66 - HN ARG+ 110 40.01 +/- 6.02 0.000% * 0.0095% (0.03 0.02 0.02) = 0.000% HB3 GLN 49 - HN ARG+ 110 45.61 +/- 9.29 0.000% * 0.0092% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ARG+ 110 42.87 +/- 8.41 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 110 44.16 +/- 8.74 0.000% * 0.0039% (0.01 0.02 0.02) = 0.000% QD LYS+ 58 - HN ARG+ 110 45.06 +/- 8.27 0.000% * 0.0032% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 48.68 +/- 8.87 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% HB2 LEU 57 - HN ARG+ 110 52.08 +/- 9.23 0.000% * 0.0050% (0.02 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1509 (2.23, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.5, support = 6.32, residual support = 74.3: HG2 GLN 49 - HN LEU 50 4.26 +/- 0.65 35.293% * 82.6092% (0.64 6.09 74.32) = 74.599% kept HB2 GLN 49 - HN LEU 50 3.82 +/- 0.50 64.400% * 15.4141% (0.10 7.01 74.32) = 25.399% kept HG2 MET 46 - HN LEU 50 12.16 +/- 0.67 0.070% * 0.2999% (0.70 0.02 0.02) = 0.001% QG GLU- 94 - HN LEU 50 14.41 +/- 1.59 0.038% * 0.3242% (0.76 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 104 20.11 +/- 6.67 0.170% * 0.0612% (0.14 0.02 0.02) = 0.000% HG2 MET 46 - HN ASP- 104 24.86 +/- 6.29 0.006% * 0.2539% (0.59 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 50 18.07 +/- 0.28 0.007% * 0.1971% (0.46 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASP- 104 26.40 +/- 5.80 0.005% * 0.1668% (0.39 0.02 0.02) = 0.000% QG GLU- 94 - HN ASP- 104 24.22 +/- 2.81 0.002% * 0.2744% (0.64 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 50 17.96 +/- 0.25 0.007% * 0.0723% (0.17 0.02 0.02) = 0.000% HG2 GLN 49 - HN ASP- 104 32.18 +/- 4.98 0.000% * 0.2297% (0.54 0.02 0.02) = 0.000% HB2 GLN 49 - HN ASP- 104 32.73 +/- 5.44 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HG2 MET 46 - HN ARG+ 110 38.29 +/- 9.37 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 110 37.58 +/- 9.68 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ARG+ 110 33.43 +/- 9.16 0.001% * 0.0036% (0.01 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 110 38.80 +/- 4.42 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HG2 GLN 49 - HN ARG+ 110 45.67 +/- 8.75 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 110 45.52 +/- 9.57 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1510 (6.91, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.66, support = 4.46, residual support = 12.7: HN GLY 59 - HN LEU 50 3.55 +/- 0.21 99.862% * 98.7101% (0.66 4.46 12.70) = 100.000% kept QD TYR 22 - HN LEU 50 11.10 +/- 0.24 0.116% * 0.1009% (0.15 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 50 15.82 +/- 1.29 0.015% * 0.3704% (0.55 0.02 0.02) = 0.000% HD22 ASN 88 - HN ASP- 104 29.49 +/- 7.73 0.002% * 0.3135% (0.47 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 104 24.19 +/- 4.77 0.003% * 0.0854% (0.13 0.02 0.02) = 0.000% HN GLY 59 - HN ASP- 104 36.00 +/- 4.53 0.000% * 0.3745% (0.56 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 110 41.50 +/-11.29 0.000% * 0.0183% (0.03 0.02 0.02) = 0.000% QD TYR 22 - HN ARG+ 110 34.43 +/- 8.82 0.001% * 0.0050% (0.01 0.02 0.02) = 0.000% HN GLY 59 - HN ARG+ 110 49.22 +/- 8.75 0.000% * 0.0219% (0.03 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1511 (4.42, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.609, support = 1.31, residual support = 2.6: O HA SER 103 - HN ASP- 104 2.37 +/- 0.04 98.976% * 82.9021% (0.61 1.31 2.60) = 99.986% kept HA1 GLY 59 - HN LEU 50 5.28 +/- 0.19 0.840% * 1.2690% (0.61 0.02 12.70) = 0.013% HA GLN 56 - HN LEU 50 9.42 +/- 0.20 0.026% * 1.2111% (0.58 0.02 0.02) = 0.000% HA TYR 77 - HN LEU 50 8.16 +/- 0.15 0.060% * 0.3952% (0.19 0.02 40.09) = 0.000% HA TYR 107 - HN ASP- 104 11.50 +/- 0.65 0.008% * 1.2383% (0.59 0.02 0.02) = 0.000% HB THR 42 - HN ASP- 104 19.20 +/- 6.58 0.006% * 1.3296% (0.64 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 110 8.35 +/- 0.73 0.065% * 0.0723% (0.03 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 110 10.46 +/- 0.33 0.014% * 0.0777% (0.04 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 50 13.70 +/- 0.24 0.003% * 0.3952% (0.19 0.02 0.02) = 0.000% HB THR 42 - HN LEU 50 18.67 +/- 0.17 0.000% * 1.5707% (0.75 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 50 15.88 +/- 0.20 0.001% * 0.3136% (0.15 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 104 20.74 +/- 4.07 0.001% * 0.2655% (0.13 0.02 0.02) = 0.000% HA SER 113 - HN ASP- 104 28.46 +/- 1.90 0.000% * 1.3296% (0.64 0.02 0.02) = 0.000% HA SER 103 - HN LEU 50 31.91 +/- 4.20 0.000% * 1.4991% (0.72 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 110 21.03 +/- 1.19 0.000% * 0.0741% (0.04 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 104 35.60 +/- 4.16 0.000% * 1.0742% (0.52 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 50 41.54 +/- 7.09 0.000% * 1.4629% (0.70 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 104 33.67 +/- 3.92 0.000% * 0.3345% (0.16 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 104 42.00 +/- 4.98 0.000% * 1.0252% (0.49 0.02 0.02) = 0.000% HA SER 113 - HN LEU 50 53.63 +/-11.08 0.000% * 1.5707% (0.75 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 104 37.11 +/- 5.10 0.000% * 0.3345% (0.16 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 110 34.44 +/- 7.68 0.000% * 0.0777% (0.04 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 110 34.88 +/- 7.12 0.000% * 0.0155% (0.01 0.02 0.02) = 0.000% HA1 GLY 59 - HN ARG+ 110 49.47 +/- 8.03 0.000% * 0.0627% (0.03 0.02 0.02) = 0.000% HA GLN 56 - HN ARG+ 110 53.80 +/-10.01 0.000% * 0.0599% (0.03 0.02 0.02) = 0.000% HA TYR 77 - HN ARG+ 110 48.19 +/-10.49 0.000% * 0.0195% (0.01 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 110 47.16 +/- 7.80 0.000% * 0.0195% (0.01 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1512 (2.65, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.585, support = 0.258, residual support = 0.198: QB ASP- 105 - HN ASP- 104 4.15 +/- 0.50 83.343% * 43.2531% (0.62 0.24 0.22) = 90.964% kept QB MET 102 - HN ASP- 104 5.93 +/- 0.22 11.651% * 30.5759% (0.22 0.47 0.02) = 8.990% kept QB ASP- 112 - HN ARG+ 110 7.31 +/- 0.79 4.425% * 0.2202% (0.04 0.02 0.02) = 0.025% HE3 LYS+ 32 - HN LEU 50 11.03 +/- 0.62 0.310% * 1.6757% (0.29 0.02 0.02) = 0.013% HB2 ASP- 75 - HN LEU 50 14.43 +/- 0.11 0.053% * 3.0670% (0.52 0.02 0.02) = 0.004% HB3 ASP- 70 - HN LEU 50 13.32 +/- 0.27 0.087% * 1.3781% (0.23 0.02 0.02) = 0.003% QB ASP- 105 - HN ARG+ 110 12.90 +/- 0.99 0.113% * 0.2130% (0.04 0.02 0.02) = 0.001% QB ASP- 112 - HN ASP- 104 23.24 +/- 1.66 0.003% * 3.7711% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 104 23.73 +/- 4.50 0.006% * 1.4185% (0.24 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 50 32.48 +/- 5.01 0.001% * 4.3089% (0.73 0.02 0.02) = 0.000% QB MET 102 - HN LEU 50 27.44 +/- 3.25 0.001% * 1.5230% (0.26 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 104 31.20 +/- 3.60 0.001% * 1.1665% (0.20 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 104 37.05 +/- 5.49 0.000% * 2.5961% (0.44 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 50 46.15 +/- 9.47 0.000% * 4.4550% (0.76 0.02 0.02) = 0.000% QB MET 102 - HN ARG+ 110 21.74 +/- 1.12 0.005% * 0.0753% (0.01 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ARG+ 110 38.48 +/- 7.24 0.000% * 0.0828% (0.01 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ARG+ 110 47.06 +/-10.91 0.000% * 0.1516% (0.03 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ARG+ 110 45.25 +/- 7.20 0.000% * 0.0681% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.431, support = 6.7, residual support = 74.3: HG3 GLN 49 - HN LEU 50 3.42 +/- 0.44 90.794% * 91.6520% (0.43 6.70 74.32) = 99.974% kept QG MET 102 - HN ASP- 104 5.77 +/- 0.59 6.140% * 0.1395% (0.22 0.02 0.02) = 0.010% HG3 GLU- 60 - HN LEU 50 6.70 +/- 0.50 2.012% * 0.4190% (0.66 0.02 0.02) = 0.010% HB ILE 79 - HN LEU 50 7.77 +/- 0.14 0.796% * 0.4819% (0.76 0.02 8.00) = 0.005% QB MET 18 - HN LEU 50 12.94 +/- 0.20 0.037% * 0.4569% (0.72 0.02 0.02) = 0.000% QB LYS+ 99 - HN ASP- 104 13.17 +/- 0.94 0.032% * 0.4080% (0.64 0.02 0.02) = 0.000% HG3 MET 46 - HN LEU 50 13.41 +/- 1.15 0.034% * 0.3318% (0.52 0.02 0.02) = 0.000% HB ILE 9 - HN LEU 50 13.21 +/- 0.17 0.033% * 0.2165% (0.34 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 104 23.48 +/- 6.38 0.012% * 0.2808% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LEU 50 16.06 +/- 0.23 0.010% * 0.2930% (0.46 0.02 0.02) = 0.000% QG MET 96 - HN LEU 50 17.84 +/- 1.01 0.006% * 0.3691% (0.58 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 50 14.10 +/- 0.77 0.023% * 0.0745% (0.12 0.02 0.02) = 0.000% HB VAL 97 - HN LEU 50 19.46 +/- 2.04 0.004% * 0.4034% (0.64 0.02 0.02) = 0.000% QG MET 96 - HN ASP- 104 19.88 +/- 1.66 0.003% * 0.3125% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ASP- 104 23.73 +/- 5.69 0.004% * 0.2480% (0.39 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 104 20.36 +/- 1.40 0.003% * 0.3415% (0.54 0.02 0.02) = 0.000% QB LYS+ 99 - HN LEU 50 21.46 +/- 2.14 0.002% * 0.4819% (0.76 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 110 13.46 +/- 1.07 0.036% * 0.0234% (0.04 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 50 17.07 +/- 0.41 0.007% * 0.1075% (0.17 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 104 27.90 +/- 5.82 0.001% * 0.3868% (0.61 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 104 29.94 +/- 4.40 0.001% * 0.3547% (0.56 0.02 0.02) = 0.000% HB ILE 79 - HN ASP- 104 30.62 +/- 5.31 0.000% * 0.4080% (0.64 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 104 30.33 +/- 6.35 0.001% * 0.1833% (0.29 0.02 0.02) = 0.000% HB3 MET 26 - HN ASP- 104 26.34 +/- 4.91 0.001% * 0.0631% (0.10 0.02 0.02) = 0.000% QG MET 102 - HN LEU 50 28.30 +/- 3.48 0.000% * 0.1648% (0.26 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 104 31.39 +/- 2.01 0.000% * 0.4008% (0.63 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 104 33.37 +/- 4.93 0.000% * 0.2315% (0.36 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ASP- 104 33.85 +/- 6.32 0.000% * 0.0910% (0.14 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 110 36.01 +/-11.02 0.001% * 0.0226% (0.04 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 110 20.96 +/- 1.20 0.002% * 0.0081% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 110 34.91 +/-10.14 0.001% * 0.0145% (0.02 0.02 0.02) = 0.000% HB VAL 114 - HN LEU 50 56.02 +/-11.41 0.000% * 0.4734% (0.75 0.02 0.02) = 0.000% HG3 MET 46 - HN ARG+ 110 37.08 +/- 9.27 0.001% * 0.0164% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 110 28.65 +/- 2.06 0.000% * 0.0238% (0.04 0.02 0.02) = 0.000% HB ILE 9 - HN ARG+ 110 40.11 +/-11.84 0.000% * 0.0107% (0.02 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 110 42.16 +/-10.18 0.000% * 0.0238% (0.04 0.02 0.02) = 0.000% QG MET 96 - HN ARG+ 110 34.98 +/- 3.38 0.000% * 0.0182% (0.03 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 110 41.81 +/-12.76 0.000% * 0.0053% (0.01 0.02 0.02) = 0.000% HB VAL 97 - HN ARG+ 110 37.38 +/- 3.46 0.000% * 0.0199% (0.03 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ARG+ 110 44.47 +/- 7.62 0.000% * 0.0207% (0.03 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 110 46.66 +/- 8.91 0.000% * 0.0135% (0.02 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 110 38.84 +/- 8.68 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.83, 8.38, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.442, support = 1.31, residual support = 2.6: QB SER 103 - HN ASP- 104 3.01 +/- 0.35 99.843% * 84.5803% (0.44 1.31 2.60) = 99.999% kept HA1 GLY 64 - HN LEU 50 12.31 +/- 0.33 0.026% * 1.9314% (0.66 0.02 0.02) = 0.001% HA LEU 31 - HN LEU 50 12.56 +/- 0.20 0.023% * 1.7829% (0.61 0.02 0.02) = 0.000% QB SER 113 - HN ARG+ 110 10.01 +/- 0.52 0.098% * 0.1098% (0.04 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 50 17.34 +/- 0.47 0.004% * 1.3505% (0.46 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 104 24.37 +/- 4.75 0.002% * 1.5092% (0.52 0.02 0.02) = 0.000% HA1 GLY 64 - HN ASP- 104 24.27 +/- 3.00 0.001% * 1.6349% (0.56 0.02 0.02) = 0.000% QB SER 113 - HN ASP- 104 25.89 +/- 1.82 0.000% * 1.8806% (0.64 0.02 0.02) = 0.000% QB SER 103 - HN LEU 50 28.46 +/- 4.21 0.000% * 1.5295% (0.52 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 110 18.43 +/- 1.18 0.003% * 0.0756% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ASP- 104 37.90 +/- 6.92 0.000% * 1.1432% (0.39 0.02 0.02) = 0.000% QB SER 113 - HN LEU 50 47.91 +/-10.04 0.000% * 2.2217% (0.76 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 110 37.15 +/- 8.69 0.000% * 0.0881% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 110 45.76 +/-13.49 0.000% * 0.0668% (0.02 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 110 39.53 +/- 6.04 0.000% * 0.0955% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (7.33, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 4.86, residual support = 158.9: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.838% * 97.2414% (0.21 4.86 158.90) = 99.999% kept HN THR 14 - HD21 ASN 12 5.27 +/- 0.48 0.151% * 0.5507% (0.29 0.02 6.93) = 0.001% HN THR 41 - HD21 ASN 12 8.60 +/- 0.57 0.007% * 0.9705% (0.50 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 11.02 +/- 0.46 0.002% * 0.8723% (0.45 0.02 0.02) = 0.000% QE PHE 16 - HD21 ASN 12 10.40 +/- 0.47 0.002% * 0.3651% (0.19 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1517 (2.82, 7.95, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.465, support = 5.08, residual support = 158.9: O HB3 ASN 12 - HD21 ASN 12 2.45 +/- 0.12 100.000% *100.0000% (0.46 5.08 158.90) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1518 (0.68, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 6.16, residual support = 52.2: QG1 VAL 82 - HD21 ASN 12 3.25 +/- 0.72 93.277% * 77.5616% (0.27 6.26 53.05) = 98.366% kept QG2 THR 10 - HD21 ASN 12 5.55 +/- 0.22 5.489% * 21.8721% (0.14 3.39 12.19) = 1.632% QD1 ILE 48 - HD21 ASN 12 7.64 +/- 0.33 0.862% * 0.1049% (0.11 0.02 0.02) = 0.001% QD1 LEU 31 - HD21 ASN 12 10.58 +/- 0.54 0.116% * 0.1607% (0.17 0.02 0.02) = 0.000% QD1 ILE 79 - HD21 ASN 12 10.46 +/- 0.34 0.122% * 0.0727% (0.08 0.02 0.02) = 0.000% QD1 LEU 57 - HD21 ASN 12 10.77 +/- 0.88 0.113% * 0.0727% (0.08 0.02 0.02) = 0.000% QG2 VAL 73 - HD21 ASN 12 14.18 +/- 0.34 0.020% * 0.0825% (0.09 0.02 0.02) = 0.000% QG2 VAL 4 - HD21 ASN 12 21.31 +/- 0.32 0.002% * 0.0727% (0.08 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.08, residual support = 158.9: O HB2 ASN 12 - HD21 ASN 12 3.55 +/- 0.02 98.083% * 99.2697% (0.42 5.08 158.90) = 99.994% kept HD2 ARG+ 47 - HD21 ASN 12 7.57 +/- 1.15 1.805% * 0.2836% (0.31 0.02 0.02) = 0.005% HB2 PHE 91 - HD21 ASN 12 11.54 +/- 1.11 0.107% * 0.3024% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 34 - HD21 ASN 12 18.32 +/- 0.50 0.005% * 0.1443% (0.16 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1520 (7.95, 7.95, 114.64 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.14) kept Peak 1521 (2.19, 7.95, 114.64 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 1.42, residual support = 5.89: QG GLU- 89 - HD21 ASN 12 5.08 +/- 0.06 97.705% * 89.6443% (0.50 1.42 5.89) = 99.985% kept HG3 GLU- 36 - HD21 ASN 12 12.15 +/- 0.47 0.543% * 0.7676% (0.31 0.02 0.02) = 0.005% HB2 GLU- 36 - HD21 ASN 12 11.55 +/- 0.39 0.727% * 0.5674% (0.23 0.02 0.02) = 0.005% HB ILE 48 - HD21 ASN 12 11.33 +/- 0.39 0.810% * 0.3156% (0.13 0.02 0.02) = 0.003% HG3 GLU- 19 - HD21 ASN 12 17.02 +/- 0.29 0.069% * 1.2214% (0.49 0.02 0.02) = 0.001% HG LEU 68 - HD21 ASN 12 19.16 +/- 1.01 0.036% * 1.2628% (0.50 0.02 0.02) = 0.001% HB2 LEU 68 - HD21 ASN 12 20.43 +/- 0.82 0.024% * 1.2214% (0.49 0.02 0.02) = 0.000% HB2 MET 26 - HD21 ASN 12 20.57 +/- 0.63 0.023% * 1.2628% (0.50 0.02 0.02) = 0.000% QG GLU- 98 - HD21 ASN 12 21.25 +/- 2.24 0.025% * 1.0571% (0.42 0.02 0.02) = 0.000% QG GLU- 101 - HD21 ASN 12 23.65 +/- 4.52 0.023% * 1.1350% (0.45 0.02 0.02) = 0.000% HG2 GLU- 3 - HD21 ASN 12 27.67 +/- 0.46 0.004% * 1.2628% (0.50 0.02 0.02) = 0.000% HG2 PRO 23 - HD21 ASN 12 23.01 +/- 0.34 0.011% * 0.2818% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 4.83, residual support = 158.9: HA ASN 12 - HD21 ASN 12 3.72 +/- 0.18 99.843% * 99.1045% (0.21 4.83 158.90) = 99.999% kept HA GLN 49 - HD21 ASN 12 11.06 +/- 0.55 0.157% * 0.8955% (0.45 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1523 (7.19, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: QD PHE 91 - HD21 ASN 12 9.32 +/- 0.59 99.993% * 38.0718% (0.38 0.02 0.02) = 99.994% kept HD1 TRP 117 - HD21 ASN 12 60.01 +/-14.04 0.004% * 48.0771% (0.49 0.02 0.02) = 0.005% HH2 TRP 117 - HD21 ASN 12 62.33 +/-14.38 0.003% * 13.8511% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 2.3, residual support = 11.5: HD22 ASN 88 - HD21 ASN 12 4.19 +/- 0.78 99.770% * 98.7476% (0.42 2.30 11.47) = 99.999% kept HN GLY 59 - HD21 ASN 12 13.91 +/- 0.66 0.103% * 0.7862% (0.38 0.02 0.02) = 0.001% QD TYR 22 - HD21 ASN 12 14.94 +/- 0.24 0.072% * 0.2860% (0.14 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 12 15.58 +/- 0.34 0.054% * 0.1802% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.34, support = 4.38, residual support = 24.3: HN ASP- 83 - HD21 ASN 12 3.64 +/- 0.40 90.935% * 25.4499% (0.31 3.86 20.73) = 82.174% kept HN THR 11 - HD21 ASN 12 5.82 +/- 0.28 6.825% * 73.4875% (0.50 6.82 40.56) = 17.810% kept HN ASN 88 - HD21 ASN 12 7.17 +/- 0.50 2.225% * 0.2008% (0.46 0.02 11.47) = 0.016% HN GLN 56 - HD21 ASN 12 17.27 +/- 0.53 0.010% * 0.0381% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 32.43 +/- 8.18 0.001% * 0.2008% (0.46 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 12 26.54 +/- 4.15 0.001% * 0.1319% (0.31 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 12 30.54 +/- 7.00 0.001% * 0.1231% (0.29 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 28.58 +/- 0.38 0.000% * 0.1817% (0.42 0.02 0.02) = 0.000% HN VAL 4 - HD21 ASN 12 25.92 +/- 0.35 0.001% * 0.0542% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 46.99 +/-12.07 0.000% * 0.1319% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1526 (2.45, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 0.0196, residual support = 20.3: HB3 ASP- 83 - HD21 ASN 12 5.62 +/- 0.23 94.708% * 40.1678% (0.46 0.02 20.73) = 98.163% kept QB ASP- 15 - HD21 ASN 12 9.65 +/- 0.45 3.886% * 9.6876% (0.11 0.02 0.02) = 0.971% HB3 ASP- 90 - HD21 ASN 12 11.61 +/- 0.58 1.326% * 24.6352% (0.29 0.02 0.02) = 0.843% HB3 ASP- 54 - HD21 ASN 12 22.39 +/- 0.67 0.025% * 17.8888% (0.21 0.02 0.02) = 0.012% HG3 MET 26 - HD21 ASN 12 19.54 +/- 0.50 0.055% * 7.6205% (0.09 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 16 structures by 0.17 A, eliminated. Peak unassigned. Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.222, support = 0.02, residual support = 0.02: HD22 ASN 29 - HD21 ASN 12 19.74 +/- 0.92 87.291% * 22.9898% (0.13 0.02 0.02) = 67.217% kept QD TYR 107 - HD21 ASN 12 33.72 +/- 8.80 12.709% * 77.0102% (0.42 0.02 0.02) = 32.783% kept Distance limit 5.50 A violated in 20 structures by 13.69 A, eliminated. Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.321, support = 0.02, residual support = 0.02: HN LEU 37 - HD21 ASN 12 12.46 +/- 0.47 25.165% * 54.4991% (0.45 0.02 0.02) = 46.601% kept HN SER 45 - HD21 ASN 12 12.09 +/- 0.45 30.313% * 31.9717% (0.27 0.02 0.02) = 32.931% kept HN GLU- 36 - HD21 ASN 12 11.33 +/- 0.41 44.522% * 13.5292% (0.11 0.02 0.02) = 20.467% kept Distance limit 5.50 A violated in 20 structures by 4.40 A, eliminated. Peak unassigned. Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.347, support = 0.0191, residual support = 0.0191: QA GLY 86 - HD21 ASN 12 7.64 +/- 0.62 57.187% * 17.9610% (0.40 0.02 0.02) = 82.697% kept QA GLY 87 - HD21 ASN 12 9.17 +/- 0.48 19.030% * 4.4390% (0.10 0.02 0.02) = 6.801% kept HA GLU- 36 - HD21 ASN 12 9.65 +/- 0.40 14.770% * 4.9938% (0.11 0.02 0.02) = 5.939% kept HA VAL 38 - HD21 ASN 12 10.95 +/- 0.54 7.139% * 5.5931% (0.13 0.02 0.02) = 3.215% HA LYS+ 33 - HD21 ASN 12 14.34 +/- 0.41 1.356% * 4.4390% (0.10 0.02 0.02) = 0.485% HD3 PRO 23 - HD21 ASN 12 20.35 +/- 0.33 0.167% * 22.2321% (0.50 0.02 0.02) = 0.299% HA2 GLY 76 - HD21 ASN 12 20.39 +/- 0.34 0.165% * 22.3808% (0.50 0.02 0.02) = 0.297% HB3 SER 27 - HD21 ASN 12 19.98 +/- 0.44 0.185% * 17.9610% (0.40 0.02 0.02) = 0.268% Distance limit 5.50 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 4.86, residual support = 158.9: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.2660% (0.23 4.86 158.90) = 100.000% kept HN TRP 117 - HD22 ASN 12 59.00 +/-13.50 0.000% * 0.7340% (0.41 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1531 (8.34, 7.33, 114.54 ppm): 11 chemical-shift based assignments, quality = 0.434, support = 3.86, residual support = 20.7: T HN ASP- 83 - HD22 ASN 12 3.23 +/- 1.37 89.139% * 96.5016% (0.43 3.86 20.73) = 99.953% kept HN ASN 88 - HD22 ASN 12 6.39 +/- 0.74 4.952% * 0.4526% (0.39 0.02 11.47) = 0.026% HN THR 11 - HD22 ASN 12 6.92 +/- 0.29 5.497% * 0.3061% (0.27 0.02 40.56) = 0.020% T HN VAL 39 - HD22 ASN 12 8.89 +/- 1.11 0.359% * 0.1894% (0.16 0.02 1.16) = 0.001% HN GLN 56 - HD22 ASN 12 18.05 +/- 1.79 0.032% * 0.3061% (0.27 0.02 0.02) = 0.000% T HN LEU 28 - HD22 ASN 12 18.27 +/- 0.68 0.014% * 0.2263% (0.20 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 26.27 +/- 4.26 0.002% * 0.5002% (0.43 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 32.25 +/- 8.09 0.002% * 0.4526% (0.39 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 29.23 +/- 0.74 0.001% * 0.4870% (0.42 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 46.97 +/-11.92 0.000% * 0.5002% (0.43 0.02 0.02) = 0.000% HN ASP- 104 - HD22 ASN 12 30.34 +/- 6.99 0.002% * 0.0779% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1532 (7.33, 7.33, 114.54 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.15) kept Peak 1533 (2.83, 7.33, 114.54 ppm): 1 chemical-shift based assignment, quality = 0.266, support = 4.07, residual support = 158.9: O HB3 ASN 12 - HD22 ASN 12 3.59 +/- 0.05 100.000% *100.0000% (0.27 4.07 158.90) = 100.000% kept Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1534 (0.68, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.195, support = 5.57, residual support = 52.6: QG1 VAL 82 - HD22 ASN 12 3.64 +/- 1.00 94.770% * 79.6585% (0.20 5.62 53.05) = 99.064% kept QG2 THR 10 - HD22 ASN 12 6.48 +/- 0.94 3.585% * 19.8204% (0.12 2.32 12.19) = 0.932% QD1 ILE 48 - HD22 ASN 12 7.98 +/- 0.40 1.424% * 0.1757% (0.12 0.02 0.02) = 0.003% QD1 LEU 31 - HD22 ASN 12 11.06 +/- 0.83 0.190% * 0.2598% (0.18 0.02 0.02) = 0.001% QG2 VAL 73 - HD22 ASN 12 14.77 +/- 0.96 0.031% * 0.0855% (0.06 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.166, support = 0.0195, residual support = 0.0195: HN ASP- 44 - HD22 ASN 12 13.81 +/- 0.90 87.761% * 13.1516% (0.15 0.02 0.02) = 80.382% kept T HN ALA 65 - HD22 ASN 12 20.70 +/- 0.71 8.408% * 18.7670% (0.21 0.02 0.02) = 10.989% kept HN ALA 24 - HD22 ASN 12 24.71 +/- 0.75 2.941% * 30.8728% (0.35 0.02 0.02) = 6.324% kept HN LYS+ 109 - HD22 ASN 12 39.87 +/- 9.97 0.889% * 37.2087% (0.42 0.02 0.02) = 2.305% Distance limit 3.81 A violated in 20 structures by 9.71 A, eliminated. Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 12 chemical-shift based assignments, quality = 0.366, support = 1.53, residual support = 5.89: QG GLU- 89 - HD22 ASN 12 4.88 +/- 0.60 96.671% * 90.1113% (0.37 1.53 5.89) = 99.978% kept HG3 GLU- 36 - HD22 ASN 12 11.99 +/- 1.23 0.738% * 1.2648% (0.39 0.02 0.02) = 0.011% HG2 GLN 49 - HD22 ASN 12 10.14 +/- 1.82 1.561% * 0.3921% (0.12 0.02 0.02) = 0.007% HB2 GLU- 36 - HD22 ASN 12 11.51 +/- 0.96 0.868% * 0.2791% (0.09 0.02 0.02) = 0.003% HG3 GLU- 19 - HD22 ASN 12 17.99 +/- 0.32 0.044% * 1.0241% (0.32 0.02 0.02) = 0.001% HG LEU 68 - HD22 ASN 12 19.71 +/- 1.21 0.026% * 1.1780% (0.37 0.02 0.02) = 0.000% QG GLU- 101 - HD22 ASN 12 23.40 +/- 4.61 0.026% * 0.8554% (0.27 0.02 0.02) = 0.000% HB2 MET 26 - HD22 ASN 12 21.09 +/- 0.66 0.017% * 1.1780% (0.37 0.02 0.02) = 0.000% HB2 LEU 68 - HD22 ASN 12 21.01 +/- 1.41 0.016% * 1.0241% (0.32 0.02 0.02) = 0.000% QG GLU- 98 - HD22 ASN 12 21.05 +/- 2.21 0.021% * 0.7420% (0.23 0.02 0.02) = 0.000% HG2 PRO 23 - HD22 ASN 12 23.55 +/- 0.43 0.009% * 0.6865% (0.21 0.02 0.02) = 0.000% HG2 GLU- 3 - HD22 ASN 12 28.38 +/- 1.08 0.003% * 1.2648% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 2.3, residual support = 11.5: HD22 ASN 88 - HD22 ASN 12 3.37 +/- 0.84 99.838% * 98.5984% (0.43 2.30 11.47) = 99.999% kept HN GLY 59 - HD22 ASN 12 14.40 +/- 1.84 0.102% * 0.2702% (0.14 0.02 0.02) = 0.000% QD TYR 22 - HD22 ASN 12 15.55 +/- 0.47 0.027% * 0.6357% (0.32 0.02 0.02) = 0.000% QD TYR 77 - HD22 ASN 12 16.29 +/- 1.32 0.033% * 0.4957% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.351, support = 1.4, residual support = 20.7: HB3 ASP- 83 - HD22 ASN 12 4.93 +/- 1.41 99.930% * 98.7167% (0.35 1.40 20.73) = 99.999% kept HG3 MET 26 - HD22 ASN 12 19.95 +/- 0.56 0.070% * 1.2833% (0.32 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.46 A, kept. Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 0.0196, residual support = 0.0196: HA LEU 35 - HD22 ASN 12 10.87 +/- 0.62 83.006% * 21.8957% (0.41 0.02 0.02) = 84.200% kept HB THR 62 - HD22 ASN 12 15.17 +/- 1.24 13.039% * 23.0952% (0.44 0.02 0.02) = 13.951% kept HB2 SER 27 - HD22 ASN 12 20.49 +/- 0.57 1.896% * 9.5158% (0.18 0.02 0.02) = 0.836% HA LEU 71 - HD22 ASN 12 21.12 +/- 1.15 1.765% * 9.5158% (0.18 0.02 0.02) = 0.778% HA LYS+ 109 - HD22 ASN 12 41.01 +/-10.78 0.200% * 15.8995% (0.30 0.02 0.02) = 0.148% HA THR 111 - HD22 ASN 12 45.36 +/-11.52 0.093% * 20.0780% (0.38 0.02 0.02) = 0.087% Distance limit 5.50 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.02, residual support = 0.02: QD PHE 91 - HD22 ASN 12 9.13 +/- 0.85 99.994% * 35.1086% (0.28 0.02 0.02) = 99.994% kept HD1 TRP 117 - HD22 ASN 12 60.04 +/-13.96 0.004% * 54.1511% (0.44 0.02 0.02) = 0.005% HH2 TRP 117 - HD22 ASN 12 62.36 +/-14.27 0.002% * 10.7403% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 3.63 A, eliminated. Peak unassigned. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 4.07, residual support = 158.9: O HB2 ASN 12 - HD22 ASN 12 4.15 +/- 0.01 92.937% * 98.6708% (0.44 4.07 158.90) = 99.966% kept HD2 ARG+ 47 - HD22 ASN 12 7.49 +/- 1.47 6.738% * 0.4359% (0.39 0.02 0.02) = 0.032% HB2 PHE 91 - HD22 ASN 12 11.33 +/- 1.33 0.313% * 0.4486% (0.40 0.02 0.02) = 0.002% HE2 LYS+ 34 - HD22 ASN 12 18.70 +/- 0.64 0.011% * 0.2948% (0.27 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 37.04 +/- 9.46 0.001% * 0.1500% (0.14 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1542 (4.65, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.0787, support = 7.82, residual support = 45.1: O HA ARG+ 47 - HN ILE 48 2.31 +/- 0.04 96.047% * 86.1972% (0.08 7.83 45.11) = 99.950% kept HA PRO 17 - HN ILE 9 4.82 +/- 0.25 1.230% * 2.3270% (0.83 0.02 0.14) = 0.035% HA MET 18 - HN ILE 9 4.23 +/- 0.17 2.579% * 0.4879% (0.17 0.02 33.04) = 0.015% HA LEU 61 - HN ILE 48 7.14 +/- 0.50 0.124% * 0.1980% (0.07 0.02 26.76) = 0.000% HA ASP- 15 - HN ILE 9 11.03 +/- 0.27 0.008% * 1.9137% (0.68 0.02 0.02) = 0.000% HA ARG+ 47 - HN ILE 9 14.36 +/- 0.18 0.002% * 2.7798% (0.99 0.02 0.02) = 0.000% HA LEU 61 - HN ILE 9 16.91 +/- 0.29 0.001% * 2.4985% (0.89 0.02 0.02) = 0.000% HA SER 67 - HN ILE 9 17.96 +/- 0.15 0.000% * 2.4985% (0.89 0.02 0.02) = 0.000% HA THR 42 - HN ILE 9 16.76 +/- 0.28 0.001% * 0.4879% (0.17 0.02 0.02) = 0.000% HA SER 67 - HN ILE 48 14.50 +/- 0.40 0.002% * 0.1980% (0.07 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 15.16 +/- 0.33 0.001% * 0.1844% (0.07 0.02 0.02) = 0.000% HA THR 42 - HN ILE 48 12.00 +/- 0.27 0.005% * 0.0387% (0.01 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 16.67 +/- 0.33 0.001% * 0.1516% (0.05 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 17.02 +/- 0.17 0.001% * 0.0387% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.92, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 7.04, residual support = 63.7: QD TYR 22 - HN LEU 7 3.62 +/- 0.15 99.059% * 99.1364% (0.59 7.04 63.71) = 99.998% kept QD TYR 77 - HN LEU 7 7.91 +/- 0.10 0.921% * 0.2082% (0.43 0.02 30.84) = 0.002% HN GLY 59 - HN LEU 7 15.42 +/- 0.22 0.017% * 0.1909% (0.40 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 7 20.62 +/- 0.93 0.003% * 0.4644% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 8.12, residual support = 63.7: HN TYR 22 - HN LEU 7 3.99 +/- 0.21 99.775% * 99.5771% (0.55 8.12 63.71) = 100.000% kept HN LEU 68 - HN LEU 7 11.40 +/- 0.17 0.187% * 0.1205% (0.27 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 7 16.02 +/- 0.16 0.025% * 0.1943% (0.43 0.02 0.02) = 0.000% HN GLU- 60 - HN LEU 7 17.81 +/- 0.30 0.013% * 0.1081% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1545 (9.24, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.925, support = 6.6, residual support = 44.8: HN ASP- 6 - HN LEU 7 4.36 +/- 0.05 70.180% * 59.4995% (0.93 7.05 49.55) = 77.918% kept HN GLY 76 - HN LEU 7 5.05 +/- 0.16 29.343% * 40.3272% (0.89 5.00 28.24) = 22.080% kept HN HIS 80 - HN LEU 7 10.03 +/- 0.14 0.478% * 0.1733% (0.96 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1546 (8.87, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 5.95, residual support = 47.4: T HN TYR 5 - HN ASP- 6 4.36 +/- 0.12 99.836% * 99.4747% (0.44 5.95 47.42) = 99.999% kept HN MET 18 - HN ASP- 6 12.74 +/- 0.23 0.164% * 0.5253% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1547 (8.36, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 6.3, residual support = 69.5: T HN VAL 4 - HN TYR 5 4.54 +/- 0.04 95.239% * 95.5172% (0.38 6.30 69.55) = 99.971% kept HN GLU- 3 - HN TYR 5 7.51 +/- 0.08 4.634% * 0.5550% (0.69 0.02 2.95) = 0.028% T HN THR 11 - HN TYR 5 17.89 +/- 0.18 0.025% * 0.8008% (0.99 0.02 0.02) = 0.000% HN LEU 50 - HN TYR 5 14.66 +/- 0.34 0.084% * 0.1599% (0.20 0.02 0.02) = 0.000% HN ASP- 83 - HN TYR 5 22.05 +/- 0.24 0.007% * 0.3622% (0.45 0.02 0.02) = 0.000% HN ASN 88 - HN TYR 5 26.50 +/- 0.58 0.002% * 0.6469% (0.80 0.02 0.02) = 0.000% HN ASP- 104 - HN TYR 5 31.49 +/- 5.50 0.002% * 0.5867% (0.73 0.02 0.02) = 0.000% HN ASP- 105 - HN TYR 5 33.52 +/- 6.36 0.002% * 0.6469% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HN TYR 5 27.90 +/- 3.13 0.002% * 0.3622% (0.45 0.02 0.02) = 0.000% HN ASP- 112 - HN TYR 5 46.14 +/-12.09 0.001% * 0.3622% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.15, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 0.02, residual support = 0.02: HN GLY 25 - HN TYR 5 6.15 +/- 0.16 99.870% * 7.1265% (0.31 0.02 0.02) = 99.853% kept HN TYR 100 - HN TYR 5 26.32 +/- 3.27 0.023% * 15.8604% (0.69 0.02 0.02) = 0.051% HN MET 96 - HN TYR 5 21.47 +/- 1.06 0.059% * 4.0437% (0.18 0.02 0.02) = 0.034% HN LYS+ 99 - HN TYR 5 25.04 +/- 2.84 0.030% * 5.1405% (0.22 0.02 0.02) = 0.021% HN TYR 107 - HN TYR 5 36.90 +/- 8.10 0.008% * 18.4887% (0.80 0.02 0.02) = 0.021% HN SER 113 - HN TYR 5 47.26 +/-12.41 0.003% * 21.3144% (0.92 0.02 0.02) = 0.010% HN ALA 116 - HN TYR 5 55.10 +/-14.81 0.002% * 22.8852% (0.99 0.02 0.02) = 0.006% HN GLY 108 - HN TYR 5 39.31 +/- 8.66 0.005% * 5.1405% (0.22 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 0.65 A, eliminated. Peak unassigned. Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 7.29, residual support = 57.1: T HN ALA 24 - HN TYR 5 4.23 +/- 0.24 99.942% * 99.2227% (0.69 7.29 57.05) = 100.000% kept HN ALA 65 - HN TYR 5 15.08 +/- 0.59 0.052% * 0.3751% (0.95 0.02 0.02) = 0.000% HD21 ASN 12 - HN TYR 5 21.42 +/- 0.35 0.006% * 0.2245% (0.57 0.02 0.02) = 0.000% HN LYS+ 109 - HN TYR 5 40.02 +/- 9.12 0.000% * 0.1778% (0.45 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.01, 8.37, 123.75 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 4.66, residual support = 33.8: T HN ALA 24 - HN VAL 4 4.50 +/- 0.19 99.969% * 99.1003% (0.77 4.66 33.75) = 100.000% kept HN ALA 65 - HN VAL 4 17.79 +/- 0.60 0.027% * 0.2775% (0.50 0.02 0.02) = 0.000% HN ASP- 44 - HN VAL 4 24.81 +/- 0.51 0.004% * 0.1363% (0.25 0.02 0.02) = 0.000% T HN LYS+ 109 - HN VAL 4 41.69 +/- 9.59 0.001% * 0.4859% (0.88 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.10, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.611, support = 3.58, residual support = 21.7: T HN THR 2 - HN GLU- 3 4.36 +/- 0.01 89.906% * 97.5817% (0.61 3.58 21.70) = 99.985% kept HN GLY 25 - HN GLU- 3 6.36 +/- 0.35 9.898% * 0.1204% (0.13 0.02 2.35) = 0.014% HN LEU 71 - HN GLU- 3 13.00 +/- 0.22 0.129% * 0.5617% (0.63 0.02 0.02) = 0.001% HN GLU- 8 - HN GLU- 3 17.17 +/- 0.15 0.024% * 0.2962% (0.33 0.02 0.02) = 0.000% HN ASP- 30 - HN GLU- 3 16.07 +/- 0.25 0.036% * 0.0939% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 3 22.42 +/- 0.61 0.005% * 0.2502% (0.28 0.02 0.02) = 0.000% T HN THR 106 - HN GLU- 3 36.72 +/- 7.50 0.002% * 0.6085% (0.68 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLU- 3 61.71 +/-19.00 0.001% * 0.4873% (0.55 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.169, support = 0.0199, residual support = 0.0199: HA PRO 23 - HN GLU- 3 5.70 +/- 0.17 99.698% * 6.3277% (0.17 0.02 0.02) = 99.348% kept HA LYS+ 20 - HN GLU- 3 15.51 +/- 0.20 0.250% * 12.3522% (0.33 0.02 0.02) = 0.486% HB THR 10 - HN GLU- 3 22.66 +/- 0.20 0.026% * 25.1521% (0.68 0.02 0.02) = 0.101% HA TYR 100 - HN GLU- 3 29.21 +/- 4.20 0.009% * 24.0053% (0.65 0.02 0.02) = 0.035% HA SER 45 - HN GLU- 3 28.20 +/- 0.49 0.007% * 13.3512% (0.36 0.02 0.02) = 0.015% HA PHE 91 - HN GLU- 3 30.48 +/- 1.75 0.005% * 14.3671% (0.39 0.02 0.02) = 0.011% HA THR 41 - HN GLU- 3 29.74 +/- 0.26 0.005% * 4.4442% (0.12 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 14 structures by 0.22 A, eliminated. Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 2.65, residual support = 10.8: HD22 ASN 88 - HN ASP- 83 3.26 +/- 0.72 99.961% * 98.9575% (0.79 2.65 10.80) = 100.000% kept HN GLY 59 - HN ASP- 83 15.57 +/- 0.34 0.014% * 0.5726% (0.61 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 83 15.16 +/- 0.20 0.017% * 0.2843% (0.30 0.02 0.02) = 0.000% QD TYR 77 - HN ASP- 83 17.28 +/- 0.10 0.008% * 0.1856% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 6.37, residual support = 26.4: HN ALA 81 - HN THR 11 4.58 +/- 0.09 99.994% * 99.6719% (0.94 6.37 26.41) = 100.000% kept HN SER 67 - HN THR 11 23.20 +/- 0.23 0.006% * 0.3281% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1555 (8.87, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 0.02, residual support = 1.65: HN MET 18 - HN THR 11 5.54 +/- 0.14 99.911% * 61.0903% (0.76 0.02 1.65) = 99.943% kept T HN TYR 5 - HN THR 11 17.89 +/- 0.18 0.089% * 38.9097% (0.48 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 9 structures by 0.08 A, eliminated. Peak unassigned. Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 7.11, residual support = 158.9: T HD21 ASN 12 - HN ASN 12 1.70 +/- 0.07 100.000% * 99.6907% (0.65 7.11 158.90) = 100.000% kept HN TRP 117 - HN ASN 12 58.96 +/-14.13 0.000% * 0.3093% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.575, support = 4.03, residual support = 21.8: HN ASP- 83 - HD21 ASN 12 3.64 +/- 0.40 90.448% * 54.5822% (0.59 3.86 20.73) = 94.338% kept HN THR 11 - HD21 ASN 12 5.82 +/- 0.28 6.779% * 43.6266% (0.27 6.82 40.56) = 5.651% kept HN ASN 88 - HD21 ASN 12 7.17 +/- 0.50 2.211% * 0.2182% (0.46 0.02 11.47) = 0.009% HN VAL 39 - HD21 ASN 12 8.64 +/- 0.48 0.542% * 0.1502% (0.31 0.02 1.16) = 0.002% HN GLN 56 - HD21 ASN 12 17.27 +/- 0.53 0.010% * 0.2182% (0.46 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 12 17.96 +/- 0.54 0.007% * 0.1731% (0.36 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 12 26.54 +/- 4.15 0.001% * 0.2829% (0.59 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 32.43 +/- 8.18 0.001% * 0.2182% (0.46 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 28.58 +/- 0.38 0.000% * 0.2476% (0.52 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 46.99 +/-12.07 0.000% * 0.2829% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1558 (8.33, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.433, support = 3.86, residual support = 20.7: T HN ASP- 83 - HD22 ASN 12 3.23 +/- 1.37 89.138% * 96.2350% (0.43 3.86 20.73) = 99.972% kept HN ASN 88 - HD22 ASN 12 6.39 +/- 0.74 4.952% * 0.2907% (0.25 0.02 11.47) = 0.017% HN THR 11 - HD22 ASN 12 6.92 +/- 0.29 5.497% * 0.1330% (0.12 0.02 40.56) = 0.009% T HN VAL 39 - HD22 ASN 12 8.89 +/- 1.11 0.359% * 0.4782% (0.42 0.02 1.16) = 0.002% HN GLN 56 - HD22 ASN 12 18.05 +/- 1.79 0.032% * 0.5763% (0.50 0.02 0.02) = 0.000% T HN LEU 28 - HD22 ASN 12 18.27 +/- 0.68 0.014% * 0.5180% (0.45 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 26.27 +/- 4.26 0.002% * 0.4988% (0.43 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 32.25 +/- 8.09 0.002% * 0.2907% (0.25 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 29.23 +/- 0.74 0.001% * 0.3622% (0.31 0.02 0.02) = 0.000% HN MET 102 - HD22 ASN 12 27.22 +/- 5.27 0.002% * 0.1182% (0.10 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 46.97 +/-11.92 0.000% * 0.4988% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1559 (8.48, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.293, support = 5.65, residual support = 158.9: HN ASN 12 - HD22 ASN 12 3.20 +/- 0.25 99.196% * 98.7326% (0.29 5.65 158.90) = 99.997% kept HN GLU- 89 - HD22 ASN 12 7.20 +/- 0.61 0.788% * 0.3007% (0.25 0.02 5.89) = 0.002% HN GLU- 60 - HD22 ASN 12 14.46 +/- 1.72 0.015% * 0.4946% (0.42 0.02 0.02) = 0.000% HN LEU 68 - HD22 ASN 12 21.92 +/- 0.82 0.001% * 0.4721% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.185, support = 7.11, residual support = 158.9: T HN ASN 12 - HD21 ASN 12 1.70 +/- 0.07 99.982% * 97.9875% (0.18 7.11 158.90) = 100.000% kept HN GLU- 89 - HD21 ASN 12 7.66 +/- 0.46 0.014% * 0.6826% (0.46 0.02 5.89) = 0.000% HN ASP- 15 - HD21 ASN 12 9.53 +/- 0.39 0.003% * 0.1768% (0.12 0.02 0.02) = 0.000% HN GLU- 60 - HD21 ASN 12 14.22 +/- 0.77 0.000% * 0.4699% (0.31 0.02 0.02) = 0.000% HN LEU 68 - HD21 ASN 12 21.43 +/- 0.38 0.000% * 0.4348% (0.29 0.02 0.02) = 0.000% HN LYS+ 69 - HD21 ASN 12 23.10 +/- 0.39 0.000% * 0.2484% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (6.91, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 2.3, residual support = 11.5: HD22 ASN 88 - HD21 ASN 12 4.19 +/- 0.78 99.770% * 98.8010% (0.54 2.30 11.47) = 99.999% kept HN GLY 59 - HD21 ASN 12 13.91 +/- 0.66 0.103% * 0.6585% (0.41 0.02 0.02) = 0.001% QD TYR 22 - HD21 ASN 12 14.94 +/- 0.24 0.072% * 0.3270% (0.20 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 12 15.58 +/- 0.34 0.054% * 0.2134% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 2.3, residual support = 11.5: HD22 ASN 88 - HD22 ASN 12 3.37 +/- 0.84 99.838% * 98.8008% (0.46 2.30 11.47) = 99.999% kept HN GLY 59 - HD22 ASN 12 14.40 +/- 1.84 0.102% * 0.6586% (0.36 0.02 0.02) = 0.001% QD TYR 22 - HD22 ASN 12 15.55 +/- 0.47 0.027% * 0.3271% (0.18 0.02 0.02) = 0.000% QD TYR 77 - HD22 ASN 12 16.29 +/- 1.32 0.033% * 0.2135% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.118, support = 4.83, residual support = 158.9: HA ASN 12 - HD21 ASN 12 3.72 +/- 0.18 99.843% * 97.9499% (0.12 4.83 158.90) = 99.997% kept HA GLN 49 - HD21 ASN 12 11.06 +/- 0.55 0.157% * 2.0501% (0.60 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (5.10, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.476, support = 3.36, residual support = 36.4: HA THR 11 - HN THR 10 4.70 +/- 0.07 99.410% * 99.0312% (0.48 3.36 36.43) = 99.994% kept HA MET 46 - HN THR 10 11.05 +/- 0.18 0.590% * 0.9688% (0.78 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 4.78, residual support = 47.2: T HN GLU- 19 - HN MET 18 4.52 +/- 0.02 99.994% * 99.0460% (0.37 4.78 47.20) = 100.000% kept HN GLU- 94 - HN MET 18 22.93 +/- 0.61 0.006% * 0.9540% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.03, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.258, support = 0.0194, residual support = 0.0194: HN LEU 35 - HN PHE 16 15.47 +/- 0.21 66.892% * 6.9939% (0.10 0.02 0.02) = 44.119% kept HN ASP- 44 - HN PHE 16 21.40 +/- 0.35 9.582% * 35.0280% (0.49 0.02 0.02) = 31.653% kept HN LYS+ 92 - HN PHE 16 23.48 +/- 1.22 5.752% * 27.0084% (0.38 0.02 0.02) = 14.650% kept HN PHE 91 - HN PHE 16 20.47 +/- 0.46 12.548% * 5.4529% (0.08 0.02 0.02) = 6.453% kept HN ALA 24 - HN PHE 16 25.04 +/- 0.27 3.722% * 4.7829% (0.07 0.02 0.02) = 1.679% HN LYS+ 109 - HN PHE 16 42.09 +/-12.27 0.991% * 9.8261% (0.14 0.02 0.02) = 0.918% HN VAL 114 - HN PHE 16 51.61 +/-16.20 0.513% * 10.9078% (0.15 0.02 0.02) = 0.528% Distance limit 5.50 A violated in 20 structures by 9.10 A, eliminated. Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.75, residual support = 139.6: QE PHE 16 - HN PHE 16 4.12 +/- 0.08 99.691% * 98.9081% (0.22 4.75 139.65) = 99.999% kept HD22 ASN 12 - HN PHE 16 10.86 +/- 0.28 0.307% * 0.3819% (0.20 0.02 0.02) = 0.001% HN LYS+ 66 - HN PHE 16 27.07 +/- 0.24 0.001% * 0.7100% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1568 (5.11, 7.32, 110.15 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 4.42, residual support = 20.6: HA THR 11 - HN THR 14 4.46 +/- 0.17 99.699% * 99.3111% (0.51 4.42 20.63) = 99.998% kept HA MET 46 - HN THR 14 11.76 +/- 0.20 0.301% * 0.6889% (0.78 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.42, 8.42, 122.01 ppm): 1 diagonal assignment: HN ALA 13 - HN ALA 13 (0.97) kept Peak 1570 (7.05, 9.35, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.523, support = 6.3, residual support = 89.1: HD22 ASN 29 - HN ASN 29 3.78 +/- 0.37 99.923% * 99.4986% (0.52 6.30 89.13) = 100.000% kept QD TYR 100 - HN ASN 29 14.83 +/- 2.25 0.077% * 0.5014% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (5.19, 8.31, 122.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1572 (8.31, 8.31, 122.50 ppm): 1 diagonal assignment: HN LEU 28 - HN LEU 28 (0.46) kept Peak 1573 (8.73, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 9.06, residual support = 73.5: T HN LYS+ 20 - HN GLU- 19 4.42 +/- 0.04 99.938% * 99.8093% (0.97 9.06 73.53) = 100.000% kept HN LYS+ 32 - HN GLU- 19 15.12 +/- 0.18 0.062% * 0.1907% (0.84 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.78, residual support = 47.2: T HN MET 18 - HN GLU- 19 4.52 +/- 0.02 99.830% * 99.0740% (0.61 4.78 47.20) = 99.999% kept HN TYR 5 - HN GLU- 19 13.28 +/- 0.18 0.155% * 0.5931% (0.87 0.02 0.02) = 0.001% HN THR 62 - HN GLU- 19 19.71 +/- 0.56 0.015% * 0.3328% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1575 (8.58, 8.73, 125.08 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 9.06, residual support = 73.5: T HN GLU- 19 - HN LYS+ 20 4.42 +/- 0.04 99.924% * 99.7320% (0.92 9.06 73.53) = 100.000% kept HN LEU 57 - HN LYS+ 20 18.47 +/- 0.21 0.019% * 0.0957% (0.40 0.02 0.02) = 0.000% HN LEU 61 - HN LYS+ 20 16.31 +/- 0.29 0.040% * 0.0408% (0.17 0.02 0.02) = 0.000% HN GLU- 94 - HN LYS+ 20 22.76 +/- 0.55 0.005% * 0.0957% (0.40 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 20 20.40 +/- 1.44 0.012% * 0.0359% (0.15 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.844, support = 0.02, residual support = 0.02: HN ASN 12 - HN LYS+ 20 14.54 +/- 0.10 45.853% * 37.6737% (0.92 0.02 0.02) = 50.179% kept HN LEU 68 - HN LYS+ 20 14.52 +/- 0.14 46.149% * 31.8901% (0.78 0.02 0.02) = 42.750% kept HN GLU- 60 - HN LYS+ 20 19.47 +/- 0.34 7.998% * 30.4361% (0.74 0.02 0.02) = 7.071% kept Distance limit 5.50 A violated in 20 structures by 7.27 A, eliminated. Peak unassigned. Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 4.91, residual support = 48.0: QE TYR 22 - HN LYS+ 20 4.81 +/- 0.20 100.000% *100.0000% (0.94 4.91 48.04) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 5.03, residual support = 121.4: HA LYS+ 21 - HN LYS+ 20 4.54 +/- 0.02 98.603% * 99.7735% (0.96 5.03 121.36) = 99.997% kept HA TYR 5 - HN LYS+ 20 9.24 +/- 0.18 1.397% * 0.2265% (0.55 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (6.92, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 7.12, residual support = 81.5: QD TYR 22 - HN LYS+ 21 4.64 +/- 0.09 99.655% * 99.3243% (0.58 7.12 81.47) = 99.999% kept QD TYR 77 - HN LYS+ 21 12.13 +/- 0.16 0.315% * 0.2216% (0.46 0.02 0.02) = 0.001% HD22 ASN 88 - HN LYS+ 21 21.18 +/- 0.77 0.011% * 0.3525% (0.73 0.02 0.02) = 0.000% HN GLY 59 - HN LYS+ 21 19.35 +/- 0.23 0.019% * 0.1016% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (6.50, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.83, residual support = 81.5: QE TYR 22 - HN LYS+ 21 4.62 +/- 0.13 100.000% *100.0000% (0.73 9.83 81.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1581 (6.50, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.548, support = 7.18, residual support = 178.6: QE TYR 22 - HN TYR 22 5.16 +/- 0.10 100.000% *100.0000% (0.55 7.18 178.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.02, residual support = 57.1: QD TYR 5 - HN ALA 24 4.71 +/- 0.12 99.955% * 99.8055% (0.44 6.02 57.05) = 100.000% kept QD PHE 51 - HN ALA 24 17.03 +/- 0.22 0.045% * 0.1945% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (7.55, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.474, support = 9.13, residual support = 81.5: T HN LYS+ 21 - HN TYR 22 4.46 +/- 0.03 100.000% *100.0000% (0.47 9.13 81.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1584 (8.39, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 4.66, residual support = 33.8: T HN VAL 4 - HN ALA 24 4.50 +/- 0.19 99.944% * 98.5123% (0.44 4.66 33.75) = 100.000% kept T HN LEU 50 - HN ALA 24 16.35 +/- 0.25 0.045% * 0.5232% (0.54 0.02 0.02) = 0.000% HN GLU- 98 - HN ALA 24 22.72 +/- 2.31 0.008% * 0.4016% (0.42 0.02 0.02) = 0.000% HN ASP- 104 - HN ALA 24 30.63 +/- 5.49 0.003% * 0.2274% (0.24 0.02 0.02) = 0.000% T HN ARG+ 110 - HN ALA 24 41.89 +/- 9.75 0.001% * 0.3355% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1585 (8.00, 7.07, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.761, support = 6.02, residual support = 36.7: HN ALA 65 - HD22 ASN 29 4.93 +/- 0.62 99.835% * 99.2106% (0.76 6.02 36.67) = 99.999% kept HN ALA 24 - HD22 ASN 29 15.38 +/- 1.64 0.130% * 0.3800% (0.88 0.02 0.02) = 0.000% T HD21 ASN 12 - HD22 ASN 29 19.74 +/- 0.92 0.033% * 0.0586% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HD22 ASN 29 34.63 +/- 4.65 0.002% * 0.3508% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 6.02, residual support = 36.7: HN ALA 65 - HD21 ASN 29 4.51 +/- 0.43 99.896% * 99.2106% (0.77 6.02 36.67) = 100.000% kept HN ALA 24 - HD21 ASN 29 14.82 +/- 0.42 0.086% * 0.3800% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HD21 ASN 29 19.59 +/- 0.64 0.017% * 0.0586% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HD21 ASN 29 34.81 +/- 4.50 0.001% * 0.3508% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.862, support = 5.43, residual support = 87.9: HN GLY 64 - HD21 ASN 29 5.02 +/- 0.63 57.863% * 58.9778% (0.87 5.95 102.58) = 84.863% kept HN LEU 31 - HD21 ASN 29 6.59 +/- 0.35 12.309% * 32.9473% (0.85 3.38 8.18) = 10.085% kept HN MET 96 - HD21 ASN 29 6.01 +/- 1.11 28.293% * 7.1714% (0.84 0.75 0.17) = 5.046% kept HN LYS+ 99 - HD21 ASN 29 10.49 +/- 1.91 1.496% * 0.1813% (0.79 0.02 0.02) = 0.007% HN GLY 86 - HD21 ASN 29 18.60 +/- 0.76 0.022% * 0.1982% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD21 ASN 29 19.86 +/- 0.80 0.015% * 0.2004% (0.87 0.02 0.02) = 0.000% HN GLY 108 - HD21 ASN 29 33.47 +/- 4.29 0.001% * 0.1813% (0.79 0.02 0.02) = 0.000% HN TYR 107 - HD21 ASN 29 30.47 +/- 3.88 0.002% * 0.0624% (0.27 0.02 0.02) = 0.000% HN SER 113 - HD21 ASN 29 44.60 +/- 6.94 0.000% * 0.0400% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HD21 ASN 29 51.05 +/- 8.24 0.000% * 0.0400% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1588 (8.74, 8.07, 122.20 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 6.9, residual support = 16.4: T HN LYS+ 32 - HN ASP- 30 4.22 +/- 0.12 99.952% * 99.7140% (0.99 6.90 16.44) = 100.000% kept HN LYS+ 20 - HN ASP- 30 15.09 +/- 0.19 0.048% * 0.2860% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1589 (9.35, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 6.24, residual support = 8.18: HN ASN 29 - HN LEU 31 4.10 +/- 0.09 100.000% * 99.9569% (0.95 6.24 8.18) = 100.000% kept HN ASN 29 - HN ARG+ 115 51.28 +/- 8.97 0.000% * 0.0431% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (8.05, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.678, support = 6.62, residual support = 36.8: HN LEU 35 - HN LYS+ 32 4.54 +/- 0.08 38.752% * 65.7402% (0.88 6.40 52.88) = 55.823% kept T HN ASP- 30 - HN LYS+ 32 4.22 +/- 0.12 60.078% * 33.5554% (0.42 6.90 16.44) = 44.174% kept HN ASP- 44 - HN LYS+ 32 8.32 +/- 0.36 1.070% * 0.0892% (0.38 0.02 0.02) = 0.002% HN PHE 91 - HN LYS+ 32 14.13 +/- 0.60 0.044% * 0.1947% (0.84 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 32 14.30 +/- 1.44 0.051% * 0.1659% (0.71 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 32 21.13 +/- 0.23 0.004% * 0.0380% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 32 47.39 +/- 9.58 0.000% * 0.2166% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1591 (8.18, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 6.12, residual support = 18.7: T HN LEU 31 - HN LYS+ 33 3.76 +/- 0.11 99.365% * 97.2237% (0.69 6.12 18.73) = 99.998% kept HN GLY 64 - HN LYS+ 33 9.40 +/- 0.30 0.422% * 0.3326% (0.72 0.02 0.02) = 0.001% HN MET 96 - HN LYS+ 33 12.12 +/- 1.40 0.127% * 0.4117% (0.89 0.02 0.02) = 0.001% HN LYS+ 99 - HN LYS+ 33 14.35 +/- 1.85 0.044% * 0.4154% (0.90 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 33 14.97 +/- 0.43 0.026% * 0.3326% (0.72 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 33 16.93 +/- 0.38 0.012% * 0.3470% (0.75 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 33 31.56 +/- 6.93 0.001% * 0.4154% (0.90 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 33 28.77 +/- 6.52 0.002% * 0.2352% (0.51 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 33 42.19 +/- 8.63 0.000% * 0.1708% (0.37 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 33 51.33 +/- 9.77 0.000% * 0.1155% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1592 (8.73, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.74, support = 6.19, residual support = 19.6: HN LYS+ 32 - HN LYS+ 34 4.10 +/- 0.08 99.766% * 99.6284% (0.74 6.19 19.63) = 99.999% kept HN LYS+ 20 - HN LYS+ 34 11.29 +/- 0.18 0.234% * 0.3716% (0.85 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1593 (8.04, 7.33, 113.21 ppm): 6 chemical-shift based assignments, quality = 0.609, support = 0.0189, residual support = 0.0799: HN LEU 35 - HN THR 41 8.53 +/- 0.35 49.512% * 17.0324% (0.63 0.02 0.14) = 48.885% kept HN ASP- 44 - HN THR 41 8.70 +/- 0.28 43.767% * 18.0054% (0.66 0.02 0.02) = 45.682% kept HN PHE 91 - HN THR 41 13.23 +/- 0.85 3.815% * 15.0394% (0.55 0.02 0.02) = 3.326% HN LYS+ 92 - HN THR 41 16.19 +/- 0.81 1.133% * 24.3047% (0.89 0.02 0.02) = 1.596% HN ASP- 30 - HN THR 41 14.85 +/- 0.30 1.766% * 4.9070% (0.18 0.02 0.02) = 0.502% HN VAL 114 - HN THR 41 45.71 +/-11.37 0.009% * 20.7111% (0.76 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 20 structures by 2.16 A, eliminated. Peak unassigned. Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 7.97, residual support = 47.2: HN VAL 84 - HN MET 46 4.56 +/- 0.25 73.486% * 53.8989% (0.65 8.58 56.57) = 83.157% kept HN THR 85 - HN MET 46 5.81 +/- 0.31 17.435% * 45.9787% (0.97 4.91 0.83) = 16.830% kept HN VAL 82 - HN MET 46 6.55 +/- 0.13 8.591% * 0.0662% (0.34 0.02 17.17) = 0.012% HN LEU 61 - HN MET 46 10.61 +/- 0.33 0.488% * 0.0263% (0.14 0.02 0.02) = 0.000% HN MET 1 - HN MET 46 31.04 +/- 2.72 0.001% * 0.0299% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1595 (8.64, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.709, support = 5.33, residual support = 45.5: HN VAL 84 - HN SER 45 5.38 +/- 0.28 55.866% * 50.6843% (0.59 6.23 56.68) = 58.840% kept HN THR 85 - HN SER 45 5.70 +/- 0.39 40.287% * 49.1571% (0.88 4.05 29.53) = 41.153% kept HN VAL 82 - HN SER 45 8.55 +/- 0.24 3.580% * 0.0858% (0.31 0.02 0.02) = 0.006% HN LEU 61 - HN SER 45 13.19 +/- 0.35 0.265% * 0.0340% (0.12 0.02 0.02) = 0.000% HN MET 1 - HN SER 45 32.12 +/- 2.83 0.002% * 0.0388% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1596 (8.63, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.378, support = 0.0198, residual support = 0.0198: HN THR 85 - HN ASP- 44 8.17 +/- 0.44 39.546% * 31.8983% (0.47 0.02 0.02) = 54.856% kept HN VAL 84 - HN ASP- 44 7.86 +/- 0.32 49.066% * 15.6652% (0.23 0.02 0.02) = 33.425% kept HN VAL 82 - HN ASP- 44 10.31 +/- 0.18 9.872% * 25.3161% (0.38 0.02 0.02) = 10.868% kept HN LEU 61 - HN ASP- 44 14.12 +/- 0.34 1.492% * 12.8827% (0.19 0.02 0.02) = 0.836% HN MET 1 - HN ASP- 44 30.83 +/- 2.99 0.024% * 14.2376% (0.21 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 20 structures by 1.50 A, eliminated. Peak unassigned. Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 7.49, residual support = 52.3: T HN GLN 49 - HN ILE 48 4.41 +/- 0.06 99.006% * 99.8594% (0.38 7.49 52.32) = 99.999% kept HN ASN 29 - HN ILE 48 9.56 +/- 0.40 0.994% * 0.1406% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1598 (9.11, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 7.49, residual support = 52.3: T HN ILE 48 - HN GLN 49 4.41 +/- 0.06 99.212% * 99.9329% (0.93 7.49 52.32) = 99.999% kept HN ILE 9 - HN GLN 49 9.87 +/- 0.13 0.788% * 0.0671% (0.23 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1599 (8.62, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.884, support = 3.47, residual support = 2.01: HN VAL 82 - HN GLN 49 5.98 +/- 0.17 31.978% * 71.6254% (0.94 4.62 2.95) = 55.121% kept HN LEU 61 - HN GLN 49 5.28 +/- 0.23 66.950% * 27.8517% (0.82 2.07 0.85) = 44.875% kept HN LEU 57 - HN GLN 49 11.16 +/- 0.36 0.773% * 0.1756% (0.53 0.02 43.12) = 0.003% HN THR 85 - HN GLN 49 13.07 +/- 0.19 0.294% * 0.0691% (0.21 0.02 0.02) = 0.000% HN MET 1 - HN GLN 49 26.56 +/- 1.98 0.005% * 0.2782% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1600 (8.35, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 0.0193, residual support = 0.0193: HN THR 11 - HN GLN 49 9.37 +/- 0.12 50.837% * 15.2887% (0.93 0.02 0.02) = 65.015% kept HN ASP- 83 - HN GLN 49 10.24 +/- 0.16 29.900% * 9.3559% (0.57 0.02 0.02) = 23.400% kept HN ASN 88 - HN GLN 49 13.31 +/- 0.88 6.851% * 14.2393% (0.87 0.02 0.02) = 8.160% kept HN GLN 56 - HN GLN 49 12.12 +/- 0.15 10.874% * 2.7014% (0.16 0.02 0.02) = 2.457% HN GLU- 3 - HN GLN 49 21.03 +/- 0.24 0.399% * 12.8842% (0.79 0.02 0.02) = 0.430% HN VAL 4 - HN GLN 49 18.70 +/- 0.25 0.808% * 3.8463% (0.23 0.02 0.02) = 0.260% HN GLU- 101 - HN GLN 49 25.03 +/- 2.96 0.185% * 9.3559% (0.57 0.02 0.02) = 0.145% HN ASP- 105 - HN GLN 49 32.72 +/- 6.02 0.057% * 14.2393% (0.87 0.02 0.02) = 0.068% HN ASP- 104 - HN GLN 49 30.34 +/- 5.04 0.080% * 8.7331% (0.53 0.02 0.02) = 0.059% HN ASP- 112 - HN GLN 49 48.10 +/-10.32 0.008% * 9.3559% (0.57 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 5.73, residual support = 23.7: T HN LEU 61 - HN ILE 48 4.69 +/- 0.39 63.156% * 59.2109% (0.40 5.37 26.76) = 71.791% kept HN VAL 82 - HN ILE 48 5.16 +/- 0.13 36.715% * 40.0205% (0.22 6.64 15.82) = 28.208% kept HN LEU 57 - HN ILE 48 13.79 +/- 0.45 0.104% * 0.3038% (0.55 0.02 0.02) = 0.001% HN GLU- 19 - HN ILE 48 17.40 +/- 0.19 0.025% * 0.2571% (0.47 0.02 0.02) = 0.000% HN MET 1 - HN ILE 48 28.83 +/- 2.27 0.001% * 0.2077% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1602 (9.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 9.33, residual support = 111.1: T HN HIS 80 - HN GLN 49 2.30 +/- 0.14 99.995% * 99.6055% (0.94 9.33 111.07) = 100.000% kept HN GLY 76 - HN GLN 49 12.86 +/- 0.12 0.003% * 0.1920% (0.84 0.02 0.02) = 0.000% HN ASP- 6 - HN GLN 49 14.06 +/- 0.29 0.002% * 0.2025% (0.89 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1603 (6.71, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 1.72, residual support = 5.53: QD PHE 51 - HN ASP- 55 4.82 +/- 0.34 99.808% * 98.4810% (0.63 1.72 5.53) = 99.997% kept QD TYR 5 - HN ASP- 55 13.90 +/- 0.36 0.192% * 1.5190% (0.84 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1604 (8.08, 8.08, 120.25 ppm): 2 diagonal assignments: HN ASP- 54 - HN ASP- 54 (0.68) kept HN LEU 71 - HN LEU 71 (0.17) kept Peak 1605 (8.37, 8.37, 122.85 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.83) kept HN LEU 50 - HN LEU 50 (0.30) kept Peak 1606 (8.08, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 2.35, residual support = 5.78: HN ASP- 54 - HN GLN 56 3.65 +/- 0.09 99.980% * 97.4131% (0.91 2.35 5.78) = 100.000% kept HN LEU 71 - HN GLN 56 16.90 +/- 0.44 0.011% * 0.5719% (0.63 0.02 0.02) = 0.000% HN ASP- 30 - HN GLN 56 22.24 +/- 0.31 0.002% * 0.6666% (0.73 0.02 0.02) = 0.000% HN PHE 91 - HN GLN 56 20.64 +/- 0.90 0.003% * 0.2840% (0.31 0.02 0.02) = 0.000% HN LEU 35 - HN GLN 56 20.40 +/- 0.24 0.003% * 0.2315% (0.25 0.02 0.02) = 0.000% T HN THR 2 - HN GLN 56 25.97 +/- 0.61 0.001% * 0.1854% (0.20 0.02 0.02) = 0.000% T HN THR 106 - HN GLN 56 46.00 +/- 6.75 0.000% * 0.3733% (0.41 0.02 0.02) = 0.000% HN VAL 114 - HN GLN 56 60.78 +/-13.75 0.000% * 0.1458% (0.16 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLN 56 71.04 +/-17.70 0.000% * 0.1285% (0.14 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1607 (8.55, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.58, support = 0.02, residual support = 0.02: HN TYR 22 - HN GLN 56 17.77 +/- 0.47 79.755% * 53.3284% (0.59 0.02 0.02) = 81.823% kept HN GLU- 94 - HN GLN 56 22.38 +/- 0.49 20.245% * 46.6716% (0.52 0.02 0.02) = 18.177% kept Distance limit 5.37 A violated in 20 structures by 11.75 A, eliminated. Peak unassigned. Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 0.018, residual support = 0.018: HN LEU 61 - HN GLN 56 13.58 +/- 0.19 72.677% * 12.8827% (0.28 0.02 0.02) = 58.781% kept HN VAL 82 - HN GLN 56 16.89 +/- 0.29 19.718% * 25.3161% (0.56 0.02 0.02) = 31.339% kept HN THR 85 - HN GLN 56 23.93 +/- 0.31 2.436% * 31.8983% (0.70 0.02 0.02) = 4.877% HN VAL 84 - HN GLN 56 21.80 +/- 0.35 4.261% * 15.6652% (0.34 0.02 0.02) = 4.191% HN MET 1 - HN GLN 56 28.47 +/- 1.39 0.908% * 14.2376% (0.31 0.02 0.02) = 0.812% Distance limit 5.50 A violated in 20 structures by 7.55 A, eliminated. Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 5.94, residual support = 218.0: HA GLN 56 - HE21 GLN 56 4.83 +/- 0.29 95.243% * 98.2371% (0.88 5.94 218.01) = 99.996% kept HA LYS+ 58 - HE21 GLN 56 8.55 +/- 1.13 4.383% * 0.0654% (0.17 0.02 0.02) = 0.003% HA1 GLY 59 - HE21 GLN 56 12.48 +/- 0.99 0.344% * 0.3299% (0.88 0.02 0.02) = 0.001% HA ASP- 70 - HE21 GLN 56 19.96 +/- 2.03 0.024% * 0.2139% (0.57 0.02 0.02) = 0.000% HA ASP- 30 - HE21 GLN 56 27.69 +/- 1.24 0.003% * 0.1872% (0.50 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 30.71 +/- 1.07 0.001% * 0.2762% (0.74 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 43.75 +/- 4.83 0.000% * 0.1872% (0.50 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 52.60 +/- 8.20 0.000% * 0.1740% (0.46 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 62.94 +/-13.35 0.000% * 0.2271% (0.61 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 57.24 +/-10.36 0.000% * 0.1021% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1610 (4.40, 6.87, 113.96 ppm): 10 chemical-shift based assignments, quality = 0.968, support = 0.0194, residual support = 211.1: HA GLN 56 - HE22 GLN 56 5.81 +/- 0.10 89.201% * 15.7932% (1.00 0.02 218.01) = 96.835% kept HA LYS+ 58 - HE22 GLN 56 8.60 +/- 0.80 9.793% * 3.1255% (0.20 0.02 0.02) = 2.104% HA1 GLY 59 - HE22 GLN 56 12.49 +/- 0.70 0.930% * 15.7581% (1.00 0.02 0.02) = 1.007% HA ASP- 70 - HE22 GLN 56 19.78 +/- 1.80 0.065% * 10.2167% (0.65 0.02 0.02) = 0.046% HA ASP- 30 - HE22 GLN 56 28.34 +/- 1.00 0.007% * 8.9414% (0.57 0.02 0.02) = 0.004% HB THR 42 - HE22 GLN 56 31.46 +/- 0.84 0.004% * 13.1916% (0.84 0.02 0.02) = 0.003% HA SER 103 - HE22 GLN 56 44.33 +/- 4.68 0.001% * 8.9414% (0.57 0.02 0.02) = 0.000% HA TYR 107 - HE22 GLN 56 53.38 +/- 7.92 0.000% * 8.3091% (0.53 0.02 0.02) = 0.000% HA SER 113 - HE22 GLN 56 63.84 +/-13.07 0.000% * 10.8485% (0.69 0.02 0.02) = 0.000% HA ARG+ 110 - HE22 GLN 56 58.11 +/-10.08 0.000% * 4.8745% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.31 A, eliminated. Peak unassigned. Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 8.31, residual support = 192.4: T HN LYS+ 58 - HN LEU 57 4.57 +/- 0.02 99.861% * 99.9178% (0.89 8.31 192.43) = 100.000% kept HN THR 10 - HN LEU 57 13.71 +/- 0.43 0.139% * 0.0822% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1612 (8.60, 9.49, 128.40 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 8.31, residual support = 192.4: T HN LEU 57 - HN LYS+ 58 4.57 +/- 0.02 94.975% * 99.3653% (0.92 8.31 192.43) = 99.991% kept HN LEU 61 - HN LYS+ 58 7.52 +/- 0.18 4.789% * 0.1737% (0.67 0.02 0.02) = 0.009% HN VAL 82 - HN LYS+ 58 12.66 +/- 0.26 0.211% * 0.0949% (0.37 0.02 0.02) = 0.000% HN GLU- 19 - HN LYS+ 58 18.20 +/- 0.25 0.024% * 0.2025% (0.78 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 58 27.82 +/- 1.50 0.002% * 0.1636% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1613 (8.50, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.42, residual support = 29.9: T HN GLU- 60 - HN GLY 59 4.52 +/- 0.06 99.810% * 99.0977% (0.29 4.42 29.95) = 99.999% kept HN ASN 12 - HN GLY 59 13.71 +/- 0.49 0.132% * 0.4486% (0.29 0.02 0.02) = 0.001% HN LEU 68 - HN GLY 59 15.63 +/- 0.19 0.058% * 0.4536% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1614 (8.36, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.0836, support = 4.46, residual support = 12.7: T HN LEU 50 - HN GLY 59 3.55 +/- 0.21 99.950% * 92.2231% (0.08 4.46 12.70) = 99.999% kept HN THR 11 - HN GLY 59 14.62 +/- 0.33 0.021% * 1.4063% (0.28 0.02 0.02) = 0.000% T HN ASN 88 - HN GLY 59 16.84 +/- 1.24 0.010% * 1.0212% (0.21 0.02 0.02) = 0.000% T HN ASP- 83 - HN GLY 59 15.57 +/- 0.34 0.015% * 0.5071% (0.10 0.02 0.02) = 0.000% HN VAL 4 - HN GLY 59 21.38 +/- 0.30 0.002% * 0.7236% (0.15 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 59 23.64 +/- 0.24 0.001% * 0.8417% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 59 29.97 +/- 2.94 0.000% * 0.5071% (0.10 0.02 0.02) = 0.000% T HN ASP- 104 - HN GLY 59 36.00 +/- 4.53 0.000% * 1.2417% (0.25 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 59 38.48 +/- 5.52 0.000% * 1.0212% (0.21 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 59 53.80 +/-10.29 0.000% * 0.5071% (0.10 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1615 (8.36, 9.49, 128.40 ppm): 10 chemical-shift based assignments, quality = 0.271, support = 5.02, residual support = 46.8: HN LEU 50 - HN LYS+ 58 3.58 +/- 0.13 99.950% * 93.0209% (0.27 5.02 46.81) = 99.999% kept T HN THR 11 - HN LYS+ 58 14.23 +/- 0.24 0.026% * 1.2620% (0.92 0.02 0.02) = 0.000% HN ASN 88 - HN LYS+ 58 18.08 +/- 1.20 0.007% * 0.9164% (0.67 0.02 0.02) = 0.000% HN ASP- 83 - HN LYS+ 58 16.32 +/- 0.24 0.011% * 0.4551% (0.33 0.02 0.02) = 0.000% HN VAL 4 - HN LYS+ 58 20.13 +/- 0.31 0.003% * 0.6494% (0.48 0.02 0.02) = 0.000% HN GLU- 3 - HN LYS+ 58 22.62 +/- 0.26 0.002% * 0.7553% (0.55 0.02 0.02) = 0.000% HN ASP- 104 - HN LYS+ 58 36.77 +/- 4.63 0.000% * 1.1143% (0.82 0.02 0.02) = 0.000% HN GLU- 101 - HN LYS+ 58 31.05 +/- 2.84 0.000% * 0.4551% (0.33 0.02 0.02) = 0.000% HN ASP- 105 - HN LYS+ 58 39.18 +/- 5.64 0.000% * 0.9164% (0.67 0.02 0.02) = 0.000% HN ASP- 112 - HN LYS+ 58 53.98 +/-10.74 0.000% * 0.4551% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.37, 8.61, 125.36 ppm): 10 chemical-shift based assignments, quality = 0.464, support = 1.96, residual support = 6.92: HN LEU 50 - HN LEU 61 4.62 +/- 0.09 99.611% * 92.6804% (0.46 1.96 6.92) = 99.997% kept HN THR 11 - HN LEU 61 14.53 +/- 0.31 0.103% * 1.3042% (0.64 0.02 0.02) = 0.001% HN ASN 88 - HN LEU 61 15.17 +/- 0.85 0.088% * 0.7384% (0.36 0.02 0.02) = 0.001% T HN ASP- 83 - HN LEU 61 13.51 +/- 0.42 0.161% * 0.2771% (0.14 0.02 0.02) = 0.000% HN VAL 4 - HN LEU 61 19.72 +/- 0.31 0.017% * 1.3726% (0.67 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 61 21.28 +/- 0.28 0.011% * 0.5544% (0.27 0.02 0.02) = 0.000% HN ASP- 104 - HN LEU 61 30.56 +/- 4.06 0.002% * 1.7802% (0.87 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 61 24.11 +/- 2.70 0.006% * 0.2771% (0.14 0.02 0.02) = 0.000% HN ASP- 105 - HN LEU 61 33.24 +/- 4.90 0.001% * 0.7384% (0.36 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 61 49.71 +/- 9.06 0.000% * 0.2771% (0.14 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.35, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.534, support = 0.0179, residual support = 0.0179: HN ASP- 83 - HN ASP- 63 16.30 +/- 0.47 27.083% * 9.3559% (0.45 0.02 0.02) = 26.194% kept HN ASN 88 - HN ASP- 63 17.86 +/- 0.79 16.021% * 14.2393% (0.68 0.02 0.02) = 23.582% kept HN THR 11 - HN ASP- 63 18.16 +/- 0.32 14.081% * 15.2887% (0.73 0.02 0.02) = 22.255% kept HN GLU- 3 - HN ASP- 63 19.93 +/- 0.23 8.070% * 12.8842% (0.61 0.02 0.02) = 10.749% kept HN GLU- 101 - HN ASP- 63 21.14 +/- 2.17 6.698% * 9.3559% (0.45 0.02 0.02) = 6.478% kept HN GLN 56 - HN ASP- 63 17.76 +/- 0.30 16.153% * 2.7014% (0.13 0.02 0.02) = 4.511% HN VAL 4 - HN ASP- 63 19.30 +/- 0.30 9.782% * 3.8463% (0.18 0.02 0.02) = 3.889% HN ASP- 104 - HN ASP- 63 28.18 +/- 3.06 1.278% * 8.7331% (0.42 0.02 0.02) = 1.154% HN ASP- 105 - HN ASP- 63 31.09 +/- 3.75 0.752% * 14.2393% (0.68 0.02 0.02) = 1.107% HN ASP- 112 - HN ASP- 63 48.38 +/- 7.90 0.084% * 9.3559% (0.45 0.02 0.02) = 0.081% Distance limit 5.50 A violated in 20 structures by 8.33 A, eliminated. Peak unassigned. Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 7.96, residual support = 199.3: O HA LEU 61 - HN LEU 61 2.82 +/- 0.04 99.375% * 99.0829% (0.67 7.96 199.31) = 99.999% kept HA ARG+ 47 - HN LEU 61 6.79 +/- 0.42 0.574% * 0.1714% (0.46 0.02 0.02) = 0.001% HA SER 27 - HN LEU 61 10.77 +/- 0.41 0.033% * 0.1714% (0.46 0.02 0.02) = 0.000% HA SER 67 - HN LEU 61 12.33 +/- 0.32 0.014% * 0.2490% (0.67 0.02 0.02) = 0.000% HA MET 18 - HN LEU 61 18.78 +/- 0.28 0.001% * 0.2609% (0.71 0.02 0.02) = 0.000% HA PRO 17 - HN LEU 61 16.86 +/- 0.38 0.002% * 0.0645% (0.17 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1619 (4.49, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.6, residual support = 61.8: HA THR 62 - HN LEU 61 5.15 +/- 0.10 94.185% * 98.1247% (0.84 4.60 61.85) = 99.988% kept HA ASP- 93 - HN LEU 61 8.68 +/- 0.42 4.281% * 0.1537% (0.30 0.02 0.02) = 0.007% HA ASP- 90 - HN LEU 61 12.70 +/- 1.05 0.474% * 0.3764% (0.74 0.02 0.02) = 0.002% HA ASP- 44 - HN LEU 61 12.36 +/- 0.36 0.500% * 0.3096% (0.61 0.02 0.02) = 0.002% HA MET 96 - HN LEU 61 14.36 +/- 0.69 0.209% * 0.2020% (0.40 0.02 0.02) = 0.000% HB THR 11 - HN LEU 61 13.67 +/- 0.34 0.275% * 0.1003% (0.20 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 61 18.40 +/- 0.38 0.046% * 0.4417% (0.87 0.02 0.02) = 0.000% HA THR 14 - HN LEU 61 19.88 +/- 0.41 0.029% * 0.2915% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 6.12, residual support = 147.6: HA PHE 51 - HN LEU 57 5.02 +/- 0.14 99.626% * 99.4940% (0.82 6.12 147.57) = 99.999% kept HA THR 11 - HN LEU 57 15.01 +/- 0.65 0.152% * 0.2418% (0.61 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 57 14.34 +/- 0.19 0.184% * 0.1321% (0.33 0.02 0.02) = 0.000% HA MET 46 - HN LEU 57 18.88 +/- 0.55 0.037% * 0.1321% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1622 (7.83, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 4.65, residual support = 25.5: T HN GLY 53 - HN ASP- 54 3.17 +/- 0.30 99.981% * 99.6241% (0.63 4.65 25.46) = 100.000% kept T HN GLY 53 - HN LEU 71 14.22 +/- 0.26 0.014% * 0.2160% (0.32 0.02 0.02) = 0.000% HN VAL 97 - HN LEU 71 17.01 +/- 1.34 0.005% * 0.0536% (0.08 0.02 0.02) = 0.000% HN VAL 97 - HN ASP- 54 30.34 +/- 1.25 0.000% * 0.1063% (0.16 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1624 (8.26, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.753, support = 9.46, residual support = 63.6: T HN ASP- 70 - HN LEU 71 2.33 +/- 0.02 55.347% * 76.7776% (0.85 9.91 72.86) = 81.388% kept T HN ASP- 55 - HN ASP- 54 2.44 +/- 0.08 43.285% * 22.4495% (0.33 7.50 22.86) = 18.611% kept HN ASP- 52 - HN ASP- 54 4.39 +/- 0.23 1.346% * 0.0419% (0.23 0.02 0.02) = 0.001% HN ASP- 52 - HN GLU- 8 9.42 +/- 0.19 0.013% * 0.0129% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 8 10.64 +/- 0.25 0.006% * 0.0184% (0.10 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 14.63 +/- 0.19 0.001% * 0.0572% (0.31 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 54 18.50 +/- 0.31 0.000% * 0.1135% (0.62 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 17.79 +/- 0.25 0.000% * 0.0817% (0.45 0.02 0.02) = 0.000% HN ASP- 70 - HN GLU- 8 15.66 +/- 0.25 0.001% * 0.0348% (0.19 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 22.62 +/- 1.68 0.000% * 0.1219% (0.67 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 23.62 +/- 2.31 0.000% * 0.0893% (0.49 0.02 0.02) = 0.000% HN ASP- 90 - HN GLU- 8 20.10 +/- 1.97 0.000% * 0.0274% (0.15 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 29.54 +/- 3.14 0.000% * 0.0630% (0.35 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 8 32.31 +/- 4.54 0.000% * 0.0141% (0.08 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 41.30 +/- 4.22 0.000% * 0.0461% (0.25 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 46.99 +/- 8.56 0.000% * 0.0259% (0.14 0.02 0.02) = 0.000% HN THR 111 - HN GLU- 8 45.78 +/-11.43 0.000% * 0.0058% (0.03 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 55.35 +/-11.37 0.000% * 0.0190% (0.10 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1625 (6.70, 8.49, 117.89 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.35, residual support = 67.7: QD TYR 5 - HN LEU 68 4.92 +/- 0.22 99.868% * 99.7311% (0.72 4.35 67.69) = 100.000% kept QD PHE 51 - HN LEU 68 14.91 +/- 0.22 0.132% * 0.2689% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 4.74, residual support = 67.7: QE TYR 5 - HN LEU 68 4.66 +/- 0.21 100.000% *100.0000% (0.93 4.74 67.69) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1627 (5.30, 8.49, 117.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (6.70, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 5.02, residual support = 29.0: QD TYR 5 - HN LYS+ 69 4.43 +/- 0.18 99.937% * 99.7667% (0.76 5.02 29.01) = 100.000% kept QD PHE 51 - HN LYS+ 69 15.20 +/- 0.21 0.063% * 0.2333% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.32, residual support = 7.95: HN GLY 72 - HN LYS+ 69 4.66 +/- 0.05 99.875% * 99.7351% (0.91 7.32 7.95) = 100.000% kept HN LYS+ 33 - HN LYS+ 69 14.23 +/- 0.23 0.125% * 0.2649% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.68, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 9.0, residual support = 41.8: T HN SER 67 - HN ASP- 70 3.47 +/- 0.05 99.994% * 99.7661% (0.57 9.00 41.78) = 100.000% kept HN ALA 81 - HN ASP- 70 18.57 +/- 0.22 0.004% * 0.1550% (0.40 0.02 0.02) = 0.000% HN VAL 84 - HN ASP- 70 22.72 +/- 0.46 0.001% * 0.0789% (0.20 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1631 (8.45, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 9.98, residual support = 54.6: T HN LYS+ 69 - HN ASP- 70 2.76 +/- 0.02 99.997% * 99.5765% (0.59 9.98 54.59) = 100.000% kept HN SER 95 - HN ASP- 70 15.86 +/- 0.67 0.003% * 0.0555% (0.16 0.02 0.02) = 0.000% T HN ASP- 15 - HN ASP- 70 28.65 +/- 0.34 0.000% * 0.2147% (0.64 0.02 0.02) = 0.000% T HN GLU- 89 - HN ASP- 70 26.29 +/- 0.41 0.000% * 0.0915% (0.27 0.02 0.02) = 0.000% HN ALA 13 - HN ASP- 70 25.32 +/- 0.26 0.000% * 0.0619% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1632 (8.09, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.609, support = 9.91, residual support = 72.9: T HN LEU 71 - HN ASP- 70 2.33 +/- 0.02 99.991% * 99.3348% (0.61 9.91 72.86) = 100.000% kept HN ASP- 30 - HN ASP- 70 11.53 +/- 0.25 0.007% * 0.1142% (0.35 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 70 15.15 +/- 1.32 0.002% * 0.0974% (0.30 0.02 0.02) = 0.000% T HN ASP- 54 - HN ASP- 70 18.50 +/- 0.31 0.000% * 0.1884% (0.57 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 70 22.49 +/- 0.55 0.000% * 0.0335% (0.10 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 70 36.79 +/- 5.15 0.000% * 0.1577% (0.48 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 70 65.10 +/-15.62 0.000% * 0.0741% (0.22 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1633 (7.67, 8.26, 123.21 ppm): 2 chemical-shift based assignments, quality = 0.609, support = 8.71, residual support = 34.9: T HN GLY 72 - HN ASP- 70 3.72 +/- 0.07 99.977% * 99.7773% (0.61 8.71 34.94) = 100.000% kept HN LYS+ 33 - HN ASP- 70 15.12 +/- 0.25 0.023% * 0.2227% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1634 (6.44, 8.26, 123.21 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 1.5, residual support = 1.5: QE TYR 5 - HN ASP- 70 4.86 +/- 0.17 100.000% *100.0000% (0.65 1.50 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 5.46, residual support = 41.8: HA SER 67 - HN ASP- 70 4.42 +/- 0.05 93.835% * 97.7383% (0.32 5.46 41.78) = 99.964% kept HA SER 27 - HN ASP- 70 7.18 +/- 0.23 5.202% * 0.5886% (0.53 0.02 0.02) = 0.033% HA LEU 61 - HN ASP- 70 10.82 +/- 0.33 0.445% * 0.3578% (0.32 0.02 0.02) = 0.002% HA ASP- 63 - HN ASP- 70 10.64 +/- 0.25 0.489% * 0.1636% (0.15 0.02 0.02) = 0.001% HA ARG+ 47 - HN ASP- 70 17.65 +/- 0.45 0.023% * 0.2044% (0.18 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 70 22.89 +/- 0.18 0.005% * 0.7205% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 70 27.15 +/- 0.51 0.002% * 0.2269% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1636 (4.77, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1637 (7.15, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.412, support = 0.02, residual support = 0.02: HH2 TRP 117 - HN VAL 73 64.86 +/-13.83 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 59.36 A, eliminated. Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 3.37, residual support = 34.9: QD TYR 5 - HN VAL 73 4.54 +/- 0.20 99.509% * 99.6526% (0.70 3.37 34.94) = 99.998% kept QD PHE 51 - HN VAL 73 11.11 +/- 0.21 0.491% * 0.3474% (0.41 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 0.0199, residual support = 1.31: QD TYR 5 - HN GLY 72 6.14 +/- 0.10 98.747% * 63.0260% (0.68 0.02 1.32) = 99.261% kept QD PHE 51 - HN GLY 72 12.73 +/- 0.18 1.253% * 36.9740% (0.40 0.02 0.02) = 0.739% Distance limit 5.50 A violated in 20 structures by 0.64 A, eliminated. Peak unassigned. Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 0.0199, residual support = 0.0199: QD PHE 91 - HN GLY 72 16.07 +/- 0.76 99.912% * 25.5614% (0.22 0.02 0.02) = 99.745% kept HH2 TRP 117 - HN GLY 72 65.69 +/-13.66 0.088% * 74.4386% (0.65 0.02 0.02) = 0.255% Distance limit 5.50 A violated in 20 structures by 10.57 A, eliminated. Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 9.98, residual support = 54.6: T HN ASP- 70 - HN LYS+ 69 2.76 +/- 0.02 99.996% * 99.5366% (0.99 9.98 54.59) = 100.000% kept HN ASP- 52 - HN LYS+ 69 16.03 +/- 0.18 0.003% * 0.1212% (0.60 0.02 0.02) = 0.000% HN ASP- 55 - HN LYS+ 69 18.76 +/- 0.28 0.001% * 0.0498% (0.25 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 69 25.23 +/- 1.70 0.000% * 0.1891% (0.93 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 69 29.62 +/- 3.68 0.000% * 0.0350% (0.17 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 69 45.85 +/- 9.33 0.000% * 0.0682% (0.34 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1642 (8.10, 8.45, 118.33 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 6.63, residual support = 7.31: HN LEU 71 - HN LYS+ 69 3.87 +/- 0.07 83.648% * 72.7345% (0.83 6.60 7.43) = 93.458% kept HN GLY 25 - HN LYS+ 69 5.09 +/- 0.09 16.209% * 26.2734% (0.27 7.16 5.73) = 6.542% kept HN THR 2 - HN LYS+ 69 12.79 +/- 1.21 0.096% * 0.2548% (0.95 0.02 0.02) = 0.000% HN GLU- 8 - HN LYS+ 69 13.97 +/- 0.22 0.038% * 0.1602% (0.60 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 69 17.91 +/- 0.38 0.009% * 0.0815% (0.30 0.02 0.02) = 0.000% HN THR 106 - HN LYS+ 69 36.15 +/- 5.63 0.000% * 0.2588% (0.97 0.02 0.02) = 0.000% HN LYS+ 119 - HN LYS+ 69 64.00 +/-16.12 0.000% * 0.2368% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 8.35, residual support = 27.6: T HN SER 67 - HN LYS+ 69 5.15 +/- 0.06 99.924% * 99.7597% (0.99 8.35 27.60) = 100.000% kept HN ALA 81 - HN LYS+ 69 17.66 +/- 0.19 0.062% * 0.2078% (0.86 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 69 22.61 +/- 0.42 0.014% * 0.0324% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 6.7, residual support = 37.9: HN SER 67 - HN LEU 68 4.55 +/- 0.02 99.937% * 99.7007% (0.94 6.70 37.94) = 100.000% kept HN ALA 81 - HN LEU 68 16.11 +/- 0.20 0.051% * 0.2589% (0.81 0.02 0.02) = 0.000% HN VAL 84 - HN LEU 68 20.38 +/- 0.43 0.012% * 0.0404% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.31, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 0.0193, residual support = 0.0193: T HN GLN 56 - HN ASP- 75 13.06 +/- 0.63 25.107% * 17.6138% (0.79 0.02 0.02) = 47.285% kept HN LEU 28 - HN ASP- 75 14.72 +/- 0.30 11.871% * 19.9480% (0.89 0.02 0.02) = 25.319% kept HN GLU- 3 - HN ASP- 75 11.20 +/- 0.33 60.881% * 3.6931% (0.17 0.02 0.02) = 24.041% kept HN VAL 39 - HN ASP- 75 21.70 +/- 0.18 1.155% * 20.6700% (0.93 0.02 0.02) = 2.553% HN ASP- 83 - HN ASP- 75 23.90 +/- 0.14 0.646% * 7.1932% (0.32 0.02 0.02) = 0.497% HN MET 102 - HN ASP- 75 33.84 +/- 4.01 0.116% * 13.6417% (0.61 0.02 0.02) = 0.169% HN GLU- 101 - HN ASP- 75 32.68 +/- 2.87 0.116% * 7.1932% (0.32 0.02 0.02) = 0.089% HN SER 103 - HN ASP- 75 35.70 +/- 4.03 0.081% * 2.8539% (0.13 0.02 0.02) = 0.025% HN ASP- 112 - HN ASP- 75 51.77 +/-12.41 0.027% * 7.1932% (0.32 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 20 structures by 4.84 A, eliminated. Peak unassigned. Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 4.36, residual support = 9.81: HA TYR 5 - HN GLY 76 4.86 +/- 0.20 90.231% * 99.6851% (0.87 4.36 9.81) = 99.966% kept HA LYS+ 21 - HN GLY 76 7.05 +/- 0.22 9.769% * 0.3149% (0.60 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1647 (4.99, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.173, support = 3.71, residual support = 23.1: HA ASP- 6 - HN GLY 76 4.71 +/- 0.13 99.949% * 98.8932% (0.17 3.71 23.13) = 99.999% kept HA PHE 16 - HN GLY 76 16.70 +/- 0.41 0.051% * 1.1068% (0.36 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 0.0197, residual support = 0.0197: HN GLU- 8 - HN GLY 76 6.02 +/- 0.11 97.273% * 21.0415% (0.87 0.02 0.02) = 98.314% kept HN GLY 25 - HN GLY 76 12.54 +/- 0.30 1.204% * 16.8862% (0.70 0.02 0.02) = 0.977% HN THR 2 - HN GLY 76 14.71 +/- 0.41 0.465% * 16.8862% (0.70 0.02 0.02) = 0.377% HN LEU 71 - HN GLY 76 12.83 +/- 0.25 1.048% * 6.5088% (0.27 0.02 0.02) = 0.328% HN TYR 100 - HN GLY 76 30.73 +/- 2.72 0.007% * 8.6697% (0.36 0.02 0.02) = 0.003% HN THR 106 - HN GLY 76 40.25 +/- 7.23 0.003% * 11.0950% (0.46 0.02 0.02) = 0.001% HN LYS+ 119 - HN GLY 76 64.90 +/-18.79 0.001% * 18.9126% (0.78 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 0.52 A, eliminated. Peak unassigned. Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 0.0198, residual support = 0.0198: HN GLU- 8 - HN TYR 77 5.87 +/- 0.10 98.884% * 21.8934% (0.92 0.02 0.02) = 98.923% kept HN GLY 25 - HN TYR 77 12.87 +/- 0.19 0.894% * 23.2472% (0.98 0.02 0.02) = 0.949% HN THR 2 - HN TYR 77 16.34 +/- 0.21 0.213% * 12.4779% (0.52 0.02 0.02) = 0.122% HN TYR 100 - HN TYR 77 30.07 +/- 2.58 0.006% * 16.2913% (0.69 0.02 0.02) = 0.005% HN THR 106 - HN TYR 77 40.52 +/- 6.86 0.002% * 6.5942% (0.28 0.02 0.02) = 0.001% HN LYS+ 119 - HN TYR 77 65.83 +/-18.10 0.000% * 15.3425% (0.65 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 77 59.72 +/-15.37 0.000% * 4.1535% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 0.0196, residual support = 0.0196: HA GLU- 60 - HN TYR 77 13.80 +/- 0.33 92.331% * 81.6578% (0.99 0.02 0.02) = 98.169% kept HA ASP- 83 - HN TYR 77 20.92 +/- 0.10 7.669% * 18.3422% (0.22 0.02 0.02) = 1.831% Distance limit 5.50 A violated in 20 structures by 8.30 A, eliminated. Peak unassigned. Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.362, support = 0.0197, residual support = 0.0197: HA GLU- 60 - HN ARG+ 78 10.88 +/- 0.27 22.097% * 57.2600% (0.55 0.02 0.02) = 56.948% kept HA ASP- 54 - HN ARG+ 78 8.82 +/- 0.30 76.770% * 12.0057% (0.12 0.02 0.02) = 41.484% kept HA ASP- 83 - HN ARG+ 78 17.84 +/- 0.12 1.134% * 30.7343% (0.30 0.02 0.02) = 1.568% Distance limit 5.50 A violated in 20 structures by 2.96 A, eliminated. Peak unassigned. Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 3.48, residual support = 51.7: QD PHE 51 - HN ARG+ 78 4.85 +/- 0.14 97.964% * 98.7590% (0.15 3.48 51.73) = 99.974% kept QD TYR 5 - HN ARG+ 78 9.28 +/- 0.12 2.036% * 1.2410% (0.32 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 5.62, residual support = 78.4: T HN ILE 79 - HN ARG+ 78 4.46 +/- 0.03 100.000% *100.0000% (0.59 5.62 78.43) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.82, 9.19, 127.38 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 5.62, residual support = 78.4: T HN ARG+ 78 - HN ILE 79 4.46 +/- 0.03 99.741% * 99.6633% (0.68 5.62 78.43) = 99.999% kept HN THR 62 - HN ILE 79 12.07 +/- 0.40 0.259% * 0.3367% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.11, 8.80, 119.90 ppm): 8 chemical-shift based assignments, quality = 0.572, support = 2.95, residual support = 8.47: HN GLU- 8 - HN ARG+ 78 4.82 +/- 0.12 92.167% * 96.8215% (0.57 2.95 8.47) = 99.990% kept HN ASP- 54 - HN ARG+ 78 7.37 +/- 0.27 7.502% * 0.1023% (0.09 0.02 0.02) = 0.009% HN LEU 71 - HN ARG+ 78 13.02 +/- 0.11 0.239% * 0.4278% (0.37 0.02 0.02) = 0.001% HN GLY 25 - HN ARG+ 78 15.84 +/- 0.17 0.074% * 0.3975% (0.35 0.02 0.02) = 0.000% HN THR 2 - HN ARG+ 78 20.55 +/- 0.29 0.015% * 0.7407% (0.65 0.02 0.02) = 0.000% HN THR 106 - HN ARG+ 78 40.47 +/- 6.88 0.001% * 0.6051% (0.53 0.02 0.02) = 0.000% HN TYR 100 - HN ARG+ 78 29.54 +/- 2.50 0.002% * 0.1495% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HN ARG+ 78 66.43 +/-17.18 0.000% * 0.7556% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.682, support = 4.8, residual support = 54.9: HE1 HIS 80 - HN ALA 81 5.16 +/- 0.16 87.221% * 99.4530% (0.68 4.80 54.92) = 99.961% kept HN THR 14 - HN ALA 81 7.44 +/- 0.23 9.775% * 0.3003% (0.49 0.02 0.02) = 0.034% QE PHE 91 - HN ALA 81 9.27 +/- 0.37 2.739% * 0.1587% (0.26 0.02 0.02) = 0.005% HN ASP- 63 - HN ALA 81 13.59 +/- 0.29 0.264% * 0.0881% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 5.27, residual support = 15.8: HA ILE 48 - HN VAL 82 4.45 +/- 0.14 99.889% * 99.3717% (0.57 5.27 15.82) = 100.000% kept HA GLU- 19 - HN VAL 82 14.74 +/- 0.37 0.078% * 0.4664% (0.71 0.02 0.02) = 0.000% HA ASP- 6 - HN VAL 82 17.06 +/- 0.24 0.032% * 0.1619% (0.25 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 5.41, residual support = 69.6: QD TYR 5 - HN VAL 4 4.75 +/- 0.26 99.965% * 99.8313% (0.43 5.41 69.55) = 100.000% kept QD PHE 51 - HN VAL 4 18.06 +/- 0.21 0.035% * 0.1687% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1659 (8.34, 8.34, 123.76 ppm): 1 diagonal assignment: HN ASP- 83 - HN ASP- 83 (0.88) kept Peak 1660 (8.61, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.32, residual support = 25.9: HN VAL 82 - HN ASP- 83 4.41 +/- 0.04 99.817% * 98.4210% (0.79 4.32 25.93) = 99.999% kept T HN LEU 61 - HN ASP- 83 13.51 +/- 0.42 0.124% * 0.5064% (0.88 0.02 0.02) = 0.001% HN LEU 57 - HN ASP- 83 18.40 +/- 0.54 0.019% * 0.4239% (0.74 0.02 0.02) = 0.000% HN GLU- 19 - HN ASP- 83 16.27 +/- 0.43 0.040% * 0.1411% (0.25 0.02 0.02) = 0.000% HN MET 1 - HN ASP- 83 34.19 +/- 2.24 0.001% * 0.5075% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.20, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.671, support = 3.57, residual support = 7.61: T HN GLY 86 - HN VAL 84 3.75 +/- 0.22 88.488% * 57.5063% (0.67 3.64 8.08) = 92.153% kept HN GLY 87 - HN VAL 84 5.45 +/- 0.32 10.581% * 40.9408% (0.64 2.73 2.07) = 7.845% kept HN ASP- 93 - HN VAL 84 9.60 +/- 1.67 0.809% * 0.1275% (0.27 0.02 0.02) = 0.002% HN LEU 31 - HN VAL 84 13.96 +/- 0.36 0.035% * 0.3308% (0.71 0.02 0.02) = 0.000% T HN GLY 64 - HN VAL 84 14.06 +/- 0.65 0.035% * 0.3157% (0.67 0.02 0.02) = 0.000% HN MET 96 - HN VAL 84 14.81 +/- 1.29 0.028% * 0.1852% (0.40 0.02 0.02) = 0.000% HN LYS+ 99 - HN VAL 84 17.43 +/- 3.46 0.024% * 0.1550% (0.33 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 84 35.20 +/- 8.49 0.001% * 0.1550% (0.33 0.02 0.02) = 0.000% HN ARG+ 115 - HN VAL 84 52.19 +/-10.08 0.000% * 0.2837% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1662 (4.54, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 6.66, residual support = 56.7: HA SER 45 - HN VAL 84 4.45 +/- 0.32 86.193% * 98.4398% (0.86 6.66 56.68) = 99.970% kept HA THR 41 - HN VAL 84 6.65 +/- 0.51 8.815% * 0.1951% (0.57 0.02 4.32) = 0.020% HA PHE 91 - HN VAL 84 8.65 +/- 0.73 2.066% * 0.2990% (0.87 0.02 1.50) = 0.007% HB THR 11 - HN VAL 84 8.60 +/- 0.21 1.796% * 0.0752% (0.22 0.02 0.02) = 0.002% HA ASP- 93 - HN VAL 84 10.01 +/- 1.05 0.961% * 0.0465% (0.14 0.02 0.02) = 0.001% HB THR 10 - HN VAL 84 13.84 +/- 0.35 0.106% * 0.1708% (0.50 0.02 0.02) = 0.000% HA TYR 100 - HN VAL 84 19.56 +/- 4.43 0.043% * 0.2519% (0.74 0.02 0.02) = 0.000% HA LYS+ 20 - HN VAL 84 19.13 +/- 0.19 0.015% * 0.2911% (0.85 0.02 0.02) = 0.000% HA PRO 23 - HN VAL 84 23.33 +/- 0.30 0.004% * 0.2305% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1663 (4.51, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.336, support = 5.25, residual support = 29.5: HA SER 45 - HN THR 85 4.59 +/- 0.48 72.649% * 94.7777% (0.34 5.26 29.53) = 99.795% kept HA THR 41 - HN THR 85 6.26 +/- 0.43 12.585% * 0.6966% (0.65 0.02 0.02) = 0.127% HA ASP- 90 - HN THR 85 6.80 +/- 1.35 12.197% * 0.3302% (0.31 0.02 0.02) = 0.058% HB THR 11 - HN THR 85 10.26 +/- 0.40 0.675% * 0.7872% (0.74 0.02 0.02) = 0.008% HA PHE 91 - HN THR 85 9.33 +/- 0.62 1.156% * 0.3302% (0.31 0.02 0.02) = 0.006% HA ASP- 93 - HN THR 85 10.89 +/- 0.98 0.460% * 0.7202% (0.67 0.02 0.02) = 0.005% HA THR 62 - HN THR 85 12.81 +/- 0.63 0.166% * 0.2233% (0.21 0.02 0.02) = 0.001% HA MET 96 - HN THR 85 16.54 +/- 1.51 0.045% * 0.6430% (0.60 0.02 0.02) = 0.000% HA THR 14 - HN THR 85 15.51 +/- 0.47 0.055% * 0.4871% (0.46 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 85 21.02 +/- 0.28 0.009% * 0.3909% (0.37 0.02 0.02) = 0.000% HA PRO 23 - HN THR 85 25.28 +/- 0.33 0.003% * 0.6137% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1664 (4.68, 7.62, 112.95 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 3.31, residual support = 51.5: HA ASN 88 - HD21 ASN 88 4.65 +/- 0.21 99.883% * 97.0960% (0.54 3.31 51.49) = 99.999% kept HA MET 18 - HD21 ASN 88 16.59 +/- 0.43 0.050% * 0.9143% (0.84 0.02 0.02) = 0.000% HA SER 27 - HD21 ASN 88 21.91 +/- 0.52 0.009% * 0.9580% (0.87 0.02 0.02) = 0.000% HA ASP- 63 - HD21 ASN 88 20.56 +/- 0.64 0.014% * 0.4705% (0.43 0.02 0.02) = 0.000% HA LEU 61 - HD21 ASN 88 18.16 +/- 0.76 0.029% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 52 - HD21 ASN 88 21.21 +/- 0.83 0.011% * 0.1308% (0.12 0.02 0.02) = 0.000% HA SER 67 - HD21 ASN 88 24.74 +/- 0.57 0.004% * 0.2152% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (4.79, 7.62, 112.95 ppm): 1 chemical-shift based assignment, quality = 0.571, support = 0.02, residual support = 0.02: HA GLN 49 - HD21 ASN 88 13.91 +/- 0.78 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.41 A, eliminated. Peak unassigned. Peak 1666 (4.49, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.862, support = 0.747, residual support = 5.68: HA ALA 13 - HD21 ASN 88 5.56 +/- 0.05 68.883% * 89.9054% (0.87 0.75 5.70) = 99.568% kept HB THR 11 - HD21 ASN 88 6.71 +/- 0.46 23.606% * 0.5445% (0.20 0.02 0.02) = 0.207% HA ASP- 90 - HD21 ASN 88 8.80 +/- 0.57 4.680% * 2.0430% (0.74 0.02 1.87) = 0.154% HA THR 14 - HD21 ASN 88 9.82 +/- 0.14 2.276% * 1.5823% (0.57 0.02 0.02) = 0.058% HA ASP- 44 - HD21 ASN 88 14.24 +/- 0.36 0.247% * 1.6801% (0.61 0.02 0.02) = 0.007% HA THR 62 - HD21 ASN 88 16.03 +/- 0.63 0.124% * 2.3137% (0.84 0.02 0.02) = 0.005% HA ASP- 93 - HD21 ASN 88 15.36 +/- 0.75 0.164% * 0.8343% (0.30 0.02 0.02) = 0.002% HA MET 96 - HD21 ASN 88 22.06 +/- 1.41 0.020% * 1.0966% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.07 A, kept. Peak 1667 (4.49, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 0.0195, residual support = 4.91: HA ALA 13 - HD22 ASN 88 5.74 +/- 0.46 65.581% * 19.1921% (0.88 0.02 5.70) = 84.217% kept HB THR 11 - HD22 ASN 88 6.85 +/- 0.66 26.349% * 4.3591% (0.20 0.02 0.02) = 7.685% kept HA ASP- 90 - HD22 ASN 88 8.80 +/- 0.53 5.158% * 16.3544% (0.75 0.02 1.87) = 5.645% kept HA THR 14 - HD22 ASN 88 9.97 +/- 0.32 2.241% * 12.6662% (0.58 0.02 0.02) = 1.899% HA ASP- 44 - HD22 ASN 88 14.24 +/- 0.70 0.291% * 13.4495% (0.62 0.02 0.02) = 0.262% HA THR 62 - HD22 ASN 88 16.03 +/- 1.12 0.150% * 18.5217% (0.85 0.02 0.02) = 0.185% HA ASP- 93 - HD22 ASN 88 15.33 +/- 1.09 0.206% * 6.6788% (0.31 0.02 0.02) = 0.092% HA MET 96 - HD22 ASN 88 22.06 +/- 1.90 0.024% * 8.7782% (0.40 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 51.5: HA ASN 88 - HD22 ASN 88 4.65 +/- 0.27 99.884% * 97.0960% (0.55 3.31 51.49) = 99.999% kept HA MET 18 - HD22 ASN 88 16.70 +/- 0.57 0.048% * 0.9143% (0.85 0.02 0.02) = 0.000% HA SER 27 - HD22 ASN 88 21.94 +/- 0.99 0.009% * 0.9580% (0.89 0.02 0.02) = 0.000% HA ASP- 63 - HD22 ASN 88 20.57 +/- 1.13 0.014% * 0.4705% (0.44 0.02 0.02) = 0.000% HA LEU 61 - HD22 ASN 88 18.17 +/- 1.19 0.029% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 52 - HD22 ASN 88 21.29 +/- 1.16 0.011% * 0.1308% (0.12 0.02 0.02) = 0.000% HA SER 67 - HD22 ASN 88 24.76 +/- 1.07 0.004% * 0.2152% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (4.80, 6.92, 112.94 ppm): 1 chemical-shift based assignment, quality = 0.807, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 88 13.94 +/- 1.30 100.000% *100.0000% (0.81 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.44 A, eliminated. Peak unassigned. Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.494, support = 0.02, residual support = 7.41: HA ASN 12 - HN ASN 88 9.85 +/- 0.33 89.073% * 18.2426% (0.22 0.02 11.47) = 64.524% kept HA GLN 49 - HN ASN 88 14.23 +/- 1.06 10.927% * 81.7574% (0.99 0.02 0.02) = 35.476% kept Distance limit 4.61 A violated in 20 structures by 5.05 A, eliminated. Peak unassigned. Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.62, residual support = 51.5: HD22 ASN 88 - HN ASN 88 4.11 +/- 0.33 99.963% * 99.2407% (0.76 3.62 51.49) = 100.000% kept HN GLY 59 - HN ASN 88 16.84 +/- 1.24 0.027% * 0.5995% (0.83 0.02 0.02) = 0.000% QD TYR 22 - HN ASN 88 19.29 +/- 0.43 0.011% * 0.1598% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: QD PHE 91 - HN ASN 88 7.64 +/- 0.45 99.999% * 35.2820% (0.52 0.02 0.02) = 99.999% kept HH2 TRP 117 - HN ASN 88 63.35 +/-12.88 0.001% * 64.7180% (0.96 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 4.42, residual support = 15.7: T HN ASP- 90 - HN GLU- 89 3.66 +/- 0.38 99.964% * 96.8543% (0.15 4.42 15.72) = 100.000% kept HN ASP- 55 - HN GLU- 89 21.02 +/- 1.14 0.004% * 0.7465% (0.26 0.02 0.02) = 0.000% HN ASP- 55 - HN ASP- 15 18.73 +/- 0.56 0.006% * 0.2676% (0.09 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 15 18.52 +/- 0.96 0.008% * 0.1570% (0.05 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 89 18.97 +/- 1.01 0.008% * 0.1507% (0.05 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 89 30.42 +/- 6.49 0.002% * 0.6319% (0.22 0.02 0.02) = 0.000% T HN ASP- 70 - HN GLU- 89 26.29 +/- 0.41 0.001% * 0.6710% (0.23 0.02 0.02) = 0.000% HN ASP- 52 - HN ASP- 15 18.75 +/- 0.46 0.006% * 0.0540% (0.02 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 15 28.65 +/- 0.34 0.000% * 0.2405% (0.08 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 15 34.45 +/- 6.37 0.000% * 0.2265% (0.08 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.14, 8.14, 121.54 ppm): 2 diagonal assignments: HN TYR 100 - HN TYR 100 (0.37) kept HN TYR 107 - HN TYR 107 (0.27) kept Peak 1675 (4.54, 8.14, 121.54 ppm): 14 chemical-shift based assignments, quality = 0.424, support = 4.26, residual support = 51.8: O HA TYR 100 - HN TYR 100 2.71 +/- 0.22 99.858% * 95.7662% (0.42 4.26 51.76) = 99.999% kept HA SER 45 - HN TYR 100 14.79 +/- 4.61 0.133% * 0.3629% (0.34 0.02 0.02) = 0.001% HA THR 41 - HN TYR 100 18.36 +/- 4.55 0.005% * 0.1701% (0.16 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 100 21.19 +/- 4.01 0.001% * 0.3785% (0.36 0.02 0.02) = 0.000% HA THR 41 - HN TYR 107 28.26 +/-10.08 0.001% * 0.1753% (0.17 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 107 21.40 +/- 1.19 0.000% * 0.4630% (0.44 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 100 24.64 +/- 3.60 0.000% * 0.2206% (0.21 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 107 34.34 +/- 9.50 0.000% * 0.3570% (0.34 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 100 26.51 +/- 2.88 0.000% * 0.3463% (0.33 0.02 0.02) = 0.000% HA SER 45 - HN TYR 107 30.94 +/- 7.02 0.000% * 0.3740% (0.35 0.02 0.02) = 0.000% HB THR 10 - HN TYR 100 27.90 +/- 2.92 0.000% * 0.3785% (0.36 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 107 35.22 +/- 7.90 0.000% * 0.2274% (0.21 0.02 0.02) = 0.000% HB THR 10 - HN TYR 107 39.02 +/- 9.31 0.000% * 0.3901% (0.37 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 107 37.97 +/- 7.15 0.000% * 0.3901% (0.37 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.78, 8.14, 121.54 ppm): 2 chemical-shift based assignments, quality = 0.0661, support = 0.02, residual support = 0.02: HA GLN 49 - HN TYR 100 23.83 +/- 2.54 92.506% * 49.2433% (0.07 0.02 0.02) = 92.293% kept HA GLN 49 - HN TYR 107 38.98 +/- 7.07 7.494% * 50.7567% (0.07 0.02 0.02) = 7.707% kept Distance limit 5.50 A violated in 20 structures by 18.01 A, eliminated. Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.27, residual support = 51.8: QD TYR 100 - HN TYR 100 3.35 +/- 0.83 99.767% * 99.0583% (0.24 4.27 51.76) = 99.999% kept HD22 ASN 29 - HN TYR 100 12.42 +/- 2.08 0.226% * 0.2280% (0.12 0.02 0.02) = 0.001% QD TYR 100 - HN TYR 107 18.75 +/- 1.71 0.007% * 0.4786% (0.25 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 30.28 +/- 4.01 0.001% * 0.2350% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (8.10, 8.35, 121.42 ppm): 7 chemical-shift based assignments, quality = 0.365, support = 3.04, residual support = 11.8: T HN THR 106 - HN ASP- 105 4.01 +/- 0.26 99.995% * 97.6085% (0.36 3.04 11.84) = 100.000% kept HN ASP- 30 - HN ASP- 105 25.13 +/- 4.27 0.003% * 0.1887% (0.11 0.02 0.02) = 0.000% T HN THR 2 - HN ASP- 105 36.17 +/- 7.24 0.001% * 0.4928% (0.28 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 105 34.15 +/- 4.40 0.000% * 0.6772% (0.38 0.02 0.02) = 0.000% HN GLU- 8 - HN ASP- 105 35.55 +/- 6.80 0.000% * 0.2095% (0.12 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 105 41.79 +/- 4.43 0.000% * 0.4117% (0.23 0.02 0.02) = 0.000% HN ASP- 54 - HN ASP- 105 45.01 +/- 6.21 0.000% * 0.4117% (0.23 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1679 (7.30, 8.18, 110.29 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 0.02, residual support = 0.02: HN THR 14 - HN GLY 108 39.15 +/-11.34 24.862% * 31.2312% (0.45 0.02 0.02) = 34.578% kept QE PHE 91 - HN GLY 108 34.38 +/- 6.61 40.572% * 16.5046% (0.24 0.02 0.02) = 29.819% kept HE1 HIS 80 - HN GLY 108 41.28 +/- 9.74 14.226% * 43.1050% (0.63 0.02 0.02) = 27.307% kept HN ASP- 63 - HN GLY 108 39.31 +/- 5.14 20.341% * 9.1591% (0.13 0.02 0.02) = 8.297% kept Distance limit 5.50 A violated in 20 structures by 23.98 A, eliminated. Peak unassigned. Peak 1680 (7.10, 8.18, 110.29 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 4.31, residual support = 20.0: QD TYR 107 - HN GLY 108 3.37 +/- 0.67 100.000% *100.0000% (0.42 4.31 20.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1681 (8.40, 8.40, 122.50 ppm): 2 diagonal assignments: HN ARG+ 110 - HN ARG+ 110 (0.97) kept HN LEU 50 - HN LEU 50 (0.12) kept Peak 1682 (7.99, 8.40, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 1.6, residual support = 4.2: T HN LYS+ 109 - HN ARG+ 110 4.37 +/- 0.01 99.661% * 94.8285% (0.67 1.60 4.20) = 99.999% kept HN ALA 65 - HN LEU 50 13.29 +/- 0.24 0.127% * 0.4489% (0.26 0.02 0.02) = 0.001% HD21 ASN 12 - HN LEU 50 12.66 +/- 0.52 0.174% * 0.1535% (0.09 0.02 0.02) = 0.000% T HN ALA 24 - HN LEU 50 16.35 +/- 0.25 0.036% * 0.4035% (0.23 0.02 0.02) = 0.000% T HN ALA 24 - HN ARG+ 110 41.89 +/- 9.75 0.001% * 1.5470% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HN ARG+ 110 42.26 +/-11.13 0.001% * 0.5884% (0.33 0.02 0.02) = 0.000% HN ALA 65 - HN ARG+ 110 41.05 +/- 5.89 0.000% * 1.7212% (0.98 0.02 0.02) = 0.000% T HN LYS+ 109 - HN LEU 50 44.16 +/- 7.68 0.000% * 0.3090% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1683 (7.31, 8.40, 122.50 ppm): 6 chemical-shift based assignments, quality = 0.115, support = 0.0189, residual support = 6.77: HE1 HIS 80 - HN LEU 50 10.31 +/- 0.14 87.788% * 5.5786% (0.11 0.02 8.41) = 80.416% kept HN THR 14 - HN LEU 50 15.51 +/- 0.21 7.593% * 11.3343% (0.21 0.02 0.02) = 14.131% kept HN THR 41 - HN LEU 50 17.37 +/- 0.23 3.857% * 3.7728% (0.07 0.02 0.02) = 2.390% HN THR 14 - HN ARG+ 110 41.90 +/-12.72 0.246% * 43.4584% (0.82 0.02 0.02) = 1.759% HN THR 41 - HN ARG+ 110 35.53 +/-10.65 0.446% * 14.4660% (0.27 0.02 0.02) = 1.059% HE1 HIS 80 - HN ARG+ 110 44.38 +/-11.03 0.070% * 21.3898% (0.40 0.02 0.02) = 0.246% Distance limit 5.50 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 1684 (8.11, 8.11, 123.66 ppm): 1 diagonal assignment: HN LYS+ 119 - HN LYS+ 119 (0.96) kept Peak 1685 (8.20, 8.20, 123.95 ppm): 2 diagonal assignments: HN ARG+ 115 - HN ARG+ 115 (0.44) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 1686 (8.07, 8.07, 121.86 ppm): 2 diagonal assignments: HN VAL 114 - HN VAL 114 (0.33) kept HN ASP- 30 - HN ASP- 30 (0.20) kept Peak 1687 (4.77, 8.07, 121.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1688 (4.38, 8.07, 121.86 ppm): 16 chemical-shift based assignments, quality = 0.192, support = 3.98, residual support = 45.9: O HA ASP- 30 - HN ASP- 30 2.84 +/- 0.01 99.900% * 91.0921% (0.19 3.98 45.94) = 100.000% kept HA ARG+ 110 - HN VAL 114 12.23 +/- 0.38 0.016% * 1.2712% (0.53 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 30 9.74 +/- 0.20 0.061% * 0.1077% (0.05 0.02 0.02) = 0.000% HA VAL 4 - HN ASP- 30 12.97 +/- 0.26 0.011% * 0.2933% (0.12 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 30 13.88 +/- 0.28 0.007% * 0.4337% (0.18 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 30 18.58 +/- 0.31 0.001% * 0.4465% (0.19 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 17.04 +/- 0.27 0.002% * 0.1650% (0.07 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 23.21 +/- 0.16 0.000% * 0.1815% (0.08 0.02 0.02) = 0.000% HA VAL 4 - HN VAL 114 50.03 +/-13.55 0.000% * 0.7779% (0.33 0.02 0.02) = 0.000% HA ASP- 30 - HN VAL 114 45.14 +/- 8.80 0.000% * 1.2132% (0.51 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 37.40 +/- 6.69 0.000% * 0.4794% (0.20 0.02 0.02) = 0.000% HA ASP- 70 - HN VAL 114 55.92 +/-11.30 0.000% * 1.1502% (0.48 0.02 0.02) = 0.000% HB2 SER 67 - HN VAL 114 51.27 +/-11.09 0.000% * 0.2855% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN VAL 114 59.79 +/-11.87 0.000% * 1.1839% (0.50 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 114 61.82 +/-13.31 0.000% * 0.4813% (0.20 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 114 58.54 +/-10.81 0.000% * 0.4375% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1689 (1.81, 9.47, 119.43 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 1.95, residual support = 3.17: HG LEU 35 - HN THR 10 5.85 +/- 0.77 63.482% * 44.5136% (0.75 1.80 3.17) = 61.371% kept HB2 LEU 35 - HN THR 10 6.80 +/- 0.77 32.717% * 54.3255% (0.75 2.19 3.17) = 38.601% kept HB3 MET 46 - HN THR 10 10.95 +/- 0.65 1.532% * 0.5981% (0.90 0.02 0.02) = 0.020% HB2 LEU 50 - HN THR 10 10.79 +/- 0.17 1.475% * 0.1616% (0.24 0.02 0.02) = 0.005% HG2 LYS+ 32 - HN THR 10 12.20 +/- 0.45 0.742% * 0.2210% (0.33 0.02 0.02) = 0.004% QB GLU- 3 - HN THR 10 18.77 +/- 0.16 0.053% * 0.1802% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 2.3, residual support = 9.34: HB3 HIS 80 - HN THR 10 4.41 +/- 0.11 92.848% * 95.5533% (0.97 2.30 9.34) = 99.963% kept QG MET 18 - HN THR 10 6.91 +/- 0.38 6.658% * 0.4387% (0.51 0.02 1.65) = 0.033% HB3 ASP- 6 - HN THR 10 12.32 +/- 0.28 0.198% * 0.5727% (0.67 0.02 0.02) = 0.001% HB3 TYR 5 - HN THR 10 13.04 +/- 0.23 0.141% * 0.7887% (0.92 0.02 0.02) = 0.001% HB3 ASP- 75 - HN THR 10 15.52 +/- 0.32 0.050% * 0.7697% (0.90 0.02 0.02) = 0.000% QB ASN 29 - HN THR 10 14.89 +/- 0.17 0.064% * 0.5057% (0.59 0.02 0.02) = 0.000% HB3 ASP- 93 - HN THR 10 16.90 +/- 1.58 0.036% * 0.8319% (0.97 0.02 0.02) = 0.000% QE LYS+ 99 - HN THR 10 24.10 +/- 3.79 0.006% * 0.5394% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1691 (1.34, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.748, support = 4.01, residual support = 30.4: HB2 LYS+ 20 - HN ILE 9 3.76 +/- 0.13 28.326% * 65.9466% (0.99 2.89 25.75) = 73.580% kept HG3 ARG+ 47 - HN ILE 48 3.30 +/- 0.45 60.111% * 10.7446% (0.06 7.40 45.11) = 25.440% kept QG2 THR 10 - HN ILE 9 6.38 +/- 0.03 1.159% * 20.0715% (0.29 2.99 48.00) = 0.917% HG2 LYS+ 20 - HN ILE 9 4.87 +/- 0.22 5.860% * 0.1881% (0.41 0.02 25.75) = 0.043% HB3 LEU 7 - HN ILE 9 6.23 +/- 0.10 1.355% * 0.2590% (0.56 0.02 0.65) = 0.014% HB3 LEU 35 - HN ILE 9 8.68 +/- 0.39 0.199% * 0.3821% (0.83 0.02 3.26) = 0.003% HB3 LEU 28 - HN ILE 48 6.69 +/- 0.74 0.990% * 0.0362% (0.08 0.02 0.02) = 0.001% HB3 LEU 35 - HN ILE 48 7.93 +/- 0.25 0.324% * 0.0303% (0.07 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 48 7.05 +/- 1.30 1.302% * 0.0063% (0.01 0.02 0.02) = 0.000% HB3 LEU 28 - HN ILE 9 14.67 +/- 0.54 0.008% * 0.4564% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 14.00 +/- 0.18 0.010% * 0.2801% (0.61 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ILE 9 14.80 +/- 0.39 0.007% * 0.3663% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 9 13.90 +/- 0.32 0.011% * 0.2227% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 9.89 +/- 0.31 0.082% * 0.0222% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 0.164% * 0.0106% (0.02 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 9 14.33 +/- 0.51 0.009% * 0.0801% (0.17 0.02 0.02) = 0.000% HB3 LEU 7 - HN ILE 48 11.74 +/- 0.26 0.030% * 0.0205% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 11.96 +/- 0.39 0.027% * 0.0176% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.56 +/- 0.21 0.013% * 0.0362% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 13.77 +/- 0.21 0.012% * 0.0149% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 9 36.06 +/-10.62 0.000% * 0.3663% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 9 59.41 +/-16.51 0.000% * 0.3821% (0.83 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 48 36.24 +/- 7.18 0.000% * 0.0290% (0.06 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 61.60 +/-12.65 0.000% * 0.0303% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (1.13, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.9, support = 3.6, residual support = 17.9: HB3 LYS+ 20 - HN LEU 7 4.88 +/- 0.17 80.821% * 65.4930% (0.93 3.56 17.92) = 93.649% kept HG3 LYS+ 20 - HN LEU 7 6.82 +/- 0.13 10.961% * 32.5031% (0.40 4.15 17.92) = 6.303% kept HG3 ARG+ 78 - HN LEU 7 8.66 +/- 0.73 2.965% * 0.3675% (0.93 0.02 6.82) = 0.019% HB3 LEU 68 - HN LEU 7 8.97 +/- 0.33 2.170% * 0.3675% (0.93 0.02 0.02) = 0.014% QG2 THR 2 - HN LEU 7 10.70 +/- 0.99 0.817% * 0.3808% (0.97 0.02 0.02) = 0.006% QG2 THR 10 - HN LEU 7 10.42 +/- 0.14 0.867% * 0.3318% (0.84 0.02 0.02) = 0.005% QG2 THR 14 - HN LEU 7 12.01 +/- 0.19 0.372% * 0.3800% (0.97 0.02 0.02) = 0.002% QG2 THR 11 - HN LEU 7 10.38 +/- 0.10 0.885% * 0.1175% (0.30 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN LEU 7 14.35 +/- 0.94 0.143% * 0.0588% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1693 (1.50, 9.24, 123.98 ppm): 8 chemical-shift based assignments, quality = 0.429, support = 2.83, residual support = 44.3: QD LYS+ 21 - HN ASP- 6 6.11 +/- 0.28 48.807% * 62.4346% (0.54 2.54 44.32) = 64.725% kept HB2 LYS+ 21 - HN ASP- 6 6.16 +/- 0.63 49.036% * 33.8347% (0.22 3.35 44.32) = 35.240% kept HG12 ILE 9 - HN ASP- 6 10.87 +/- 0.29 1.473% * 0.7930% (0.88 0.02 0.02) = 0.025% HB3 LYS+ 58 - HN ASP- 6 13.68 +/- 0.28 0.365% * 0.6925% (0.76 0.02 0.02) = 0.005% QD LYS+ 32 - HN ASP- 6 16.21 +/- 0.77 0.140% * 0.6757% (0.75 0.02 0.02) = 0.002% QG LYS+ 33 - HN ASP- 6 16.24 +/- 0.74 0.136% * 0.6182% (0.68 0.02 0.02) = 0.002% HB3 ARG+ 47 - HN ASP- 6 19.71 +/- 0.62 0.042% * 0.7017% (0.78 0.02 0.02) = 0.001% QD LYS+ 118 - HN ASP- 6 56.84 +/-16.35 0.001% * 0.2497% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.02 A, kept. Peak 1694 (1.89, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 5.41, residual support = 29.5: HG3 GLU- 3 - HN VAL 4 4.00 +/- 0.12 99.390% * 97.9313% (0.88 5.41 29.54) = 99.999% kept HB2 LYS+ 69 - HN VAL 4 9.64 +/- 0.57 0.561% * 0.1128% (0.27 0.02 0.02) = 0.001% HB3 LYS+ 33 - HN VAL 4 17.70 +/- 0.53 0.014% * 0.2792% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 4 17.21 +/- 0.42 0.016% * 0.1922% (0.47 0.02 0.02) = 0.000% HB VAL 39 - HN VAL 4 23.38 +/- 0.43 0.003% * 0.2792% (0.68 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 4 27.36 +/- 3.66 0.002% * 0.3456% (0.84 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 4 25.30 +/- 0.60 0.002% * 0.3051% (0.74 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 4 24.67 +/- 2.11 0.002% * 0.2216% (0.54 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 4 21.26 +/- 0.35 0.004% * 0.1016% (0.25 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 4 23.50 +/- 1.09 0.003% * 0.1502% (0.36 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 4 21.47 +/- 0.97 0.004% * 0.0813% (0.20 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1695 (2.20, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.741, support = 4.17, residual support = 29.5: HG2 GLU- 3 - HN VAL 4 4.16 +/- 0.35 95.485% * 96.3629% (0.74 4.17 29.54) = 99.983% kept HG2 PRO 23 - HN VAL 4 8.02 +/- 0.11 1.969% * 0.3135% (0.50 0.02 27.32) = 0.007% HB2 LEU 68 - HN VAL 4 8.76 +/- 0.53 1.221% * 0.3582% (0.57 0.02 0.02) = 0.005% HB2 MET 26 - HN VAL 4 9.56 +/- 0.41 0.690% * 0.4232% (0.68 0.02 0.02) = 0.003% HG LEU 68 - HN VAL 4 9.92 +/- 0.53 0.577% * 0.4232% (0.68 0.02 0.02) = 0.003% HG3 GLU- 19 - HN VAL 4 15.44 +/- 0.23 0.039% * 0.3582% (0.57 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 4 24.00 +/- 0.25 0.003% * 0.5238% (0.84 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 4 25.00 +/- 0.49 0.002% * 0.4232% (0.68 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 4 21.92 +/- 0.49 0.005% * 0.1889% (0.30 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 4 24.32 +/- 2.79 0.003% * 0.2482% (0.40 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 4 27.67 +/- 4.23 0.002% * 0.2913% (0.47 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 4 22.33 +/- 0.28 0.004% * 0.0854% (0.14 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.891, support = 2.12, residual support = 20.6: HB THR 14 - HN THR 11 4.74 +/- 0.91 98.704% * 94.4862% (0.89 2.12 20.63) = 99.989% kept HA LEU 37 - HN THR 11 12.10 +/- 0.26 0.494% * 0.9411% (0.94 0.02 0.02) = 0.005% HA VAL 84 - HN THR 11 12.72 +/- 0.31 0.373% * 0.7224% (0.72 0.02 0.02) = 0.003% HA GLU- 89 - HN THR 11 13.98 +/- 0.68 0.218% * 0.9411% (0.94 0.02 0.02) = 0.002% HA THR 85 - HN THR 11 16.24 +/- 0.24 0.086% * 0.6034% (0.60 0.02 0.02) = 0.001% HA1 GLY 76 - HN THR 11 15.43 +/- 0.25 0.114% * 0.3393% (0.34 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 11 25.89 +/- 2.05 0.007% * 0.7966% (0.80 0.02 0.02) = 0.000% HA THR 2 - HN THR 11 26.26 +/- 0.23 0.005% * 0.3070% (0.31 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 11 61.09 +/-15.66 0.000% * 0.8629% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.86, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.772, support = 4.0, residual support = 53.0: HB VAL 82 - HN ASN 12 2.85 +/- 0.91 97.214% * 96.5468% (0.77 4.00 53.05) = 99.993% kept HB VAL 39 - HN ASN 12 7.15 +/- 0.61 1.499% * 0.1899% (0.30 0.02 1.16) = 0.003% QB GLU- 89 - HN ASN 12 7.74 +/- 0.52 0.823% * 0.1548% (0.25 0.02 5.89) = 0.001% QB LYS+ 32 - HN ASN 12 10.46 +/- 0.35 0.226% * 0.4828% (0.77 0.02 0.02) = 0.001% QB GLU- 60 - HN ASN 12 11.76 +/- 0.48 0.084% * 0.4649% (0.74 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASN 12 12.08 +/- 0.41 0.074% * 0.4992% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASN 12 16.63 +/- 0.41 0.011% * 0.5517% (0.88 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASN 12 14.68 +/- 0.27 0.025% * 0.1718% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASN 12 14.23 +/- 0.54 0.034% * 0.1239% (0.20 0.02 0.02) = 0.000% QB GLU- 98 - HN ASN 12 21.85 +/- 2.26 0.004% * 0.2709% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASN 12 25.14 +/- 0.35 0.001% * 0.4457% (0.71 0.02 0.02) = 0.000% QB GLU- 101 - HN ASN 12 24.46 +/- 3.95 0.003% * 0.0975% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1698 (2.18, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.815, support = 0.0194, residual support = 5.71: QG GLU- 89 - HN ASN 12 5.92 +/- 0.40 94.860% * 10.2760% (0.84 0.02 5.89) = 96.851% kept HB2 GLU- 36 - HN ASN 12 12.01 +/- 0.29 1.515% * 7.4619% (0.61 0.02 0.02) = 1.123% HB ILE 48 - HN ASN 12 11.53 +/- 0.18 1.854% * 4.8702% (0.40 0.02 0.02) = 0.897% HG3 GLU- 36 - HN ASN 12 12.64 +/- 0.43 1.138% * 4.0770% (0.33 0.02 0.02) = 0.461% HG3 GLU- 19 - HN ASN 12 15.77 +/- 0.29 0.281% * 10.7669% (0.88 0.02 0.02) = 0.301% HG LEU 68 - HN ASN 12 18.83 +/- 0.93 0.103% * 10.2760% (0.84 0.02 0.02) = 0.105% HB2 LEU 68 - HN ASN 12 20.03 +/- 0.71 0.071% * 10.7669% (0.88 0.02 0.02) = 0.076% HB2 MET 26 - HN ASN 12 20.26 +/- 0.59 0.065% * 10.2760% (0.84 0.02 0.02) = 0.066% QG GLU- 98 - HN ASN 12 21.96 +/- 2.14 0.056% * 10.6479% (0.87 0.02 0.02) = 0.059% QG GLU- 101 - HN ASN 12 24.37 +/- 4.40 0.048% * 10.8389% (0.89 0.02 0.02) = 0.051% HG2 GLU- 3 - HN ASN 12 26.99 +/- 0.25 0.011% * 9.7423% (0.80 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 16 structures by 0.47 A, eliminated. Peak unassigned. Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.61, support = 0.0199, residual support = 20.7: HB3 ASP- 83 - HN ASN 12 6.81 +/- 0.59 99.792% * 45.1266% (0.61 0.02 20.73) = 99.747% kept HG3 MET 26 - HN ASN 12 19.38 +/- 0.47 0.208% * 54.8734% (0.74 0.02 0.02) = 0.253% Distance limit 5.50 A violated in 19 structures by 1.31 A, eliminated. Peak unassigned. Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 0.0199, residual support = 20.7: HB3 ASP- 83 - HD21 ASN 12 5.62 +/- 0.23 98.561% * 56.6450% (0.57 0.02 20.73) = 99.675% kept HB3 ASP- 90 - HD21 ASN 12 11.61 +/- 0.58 1.381% * 11.8504% (0.12 0.02 0.02) = 0.292% HG3 MET 26 - HD21 ASN 12 19.54 +/- 0.50 0.058% * 31.5047% (0.31 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 16 structures by 0.17 A, eliminated. Peak unassigned. Peak 1701 (2.18, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 1.42, residual support = 5.89: QG GLU- 89 - HD21 ASN 12 5.08 +/- 0.06 97.716% * 89.0474% (0.57 1.42 5.89) = 99.981% kept HB2 GLU- 36 - HD21 ASN 12 11.55 +/- 0.39 0.727% * 0.9109% (0.41 0.02 0.02) = 0.008% HB ILE 48 - HD21 ASN 12 11.33 +/- 0.39 0.810% * 0.5945% (0.27 0.02 0.02) = 0.006% HG3 GLU- 36 - HD21 ASN 12 12.15 +/- 0.47 0.543% * 0.4977% (0.22 0.02 0.02) = 0.003% HG3 GLU- 19 - HD21 ASN 12 17.02 +/- 0.29 0.069% * 1.3143% (0.59 0.02 0.02) = 0.001% HG LEU 68 - HD21 ASN 12 19.16 +/- 1.01 0.036% * 1.2544% (0.57 0.02 0.02) = 0.001% QG GLU- 98 - HD21 ASN 12 21.25 +/- 2.24 0.025% * 1.2998% (0.59 0.02 0.02) = 0.000% HB2 LEU 68 - HD21 ASN 12 20.43 +/- 0.82 0.024% * 1.3143% (0.59 0.02 0.02) = 0.000% QG GLU- 101 - HD21 ASN 12 23.65 +/- 4.52 0.023% * 1.3231% (0.60 0.02 0.02) = 0.000% HB2 MET 26 - HD21 ASN 12 20.57 +/- 0.63 0.023% * 1.2544% (0.57 0.02 0.02) = 0.000% HG2 GLU- 3 - HD21 ASN 12 27.67 +/- 0.46 0.004% * 1.1892% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1702 (1.86, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.519, support = 4.97, residual support = 53.1: HB VAL 82 - HD21 ASN 12 2.25 +/- 0.63 99.052% * 97.2051% (0.52 4.97 53.05) = 99.998% kept QB GLU- 89 - HD21 ASN 12 6.86 +/- 0.33 0.529% * 0.1253% (0.17 0.02 5.89) = 0.001% HB VAL 39 - HD21 ASN 12 6.89 +/- 0.80 0.315% * 0.1537% (0.20 0.02 1.16) = 0.001% QB LYS+ 32 - HD21 ASN 12 10.15 +/- 0.40 0.052% * 0.3908% (0.52 0.02 0.02) = 0.000% QB GLU- 60 - HD21 ASN 12 11.36 +/- 0.75 0.028% * 0.3763% (0.50 0.02 0.02) = 0.000% HG3 PRO 17 - HD21 ASN 12 13.53 +/- 0.50 0.008% * 0.4040% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD21 ASN 12 16.96 +/- 0.63 0.002% * 0.4465% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 32 - HD21 ASN 12 13.94 +/- 0.60 0.007% * 0.1003% (0.13 0.02 0.02) = 0.000% HB2 LEU 50 - HD21 ASN 12 15.10 +/- 0.51 0.005% * 0.1391% (0.18 0.02 0.02) = 0.000% QB GLU- 98 - HD21 ASN 12 21.11 +/- 2.39 0.001% * 0.2193% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD21 ASN 12 25.49 +/- 0.45 0.000% * 0.3607% (0.48 0.02 0.02) = 0.000% QB GLU- 101 - HD21 ASN 12 23.75 +/- 4.11 0.001% * 0.0789% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1703 (1.43, 7.96, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 4.94, residual support = 34.5: QB ALA 13 - HD21 ASN 12 4.18 +/- 0.60 80.536% * 89.5082% (0.60 5.06 35.33) = 97.713% kept QG2 THR 10 - HD21 ASN 12 5.55 +/- 0.22 18.882% * 8.9302% (0.09 3.39 12.19) = 2.286% HG2 ARG+ 78 - HD21 ASN 12 11.07 +/- 0.54 0.289% * 0.1210% (0.20 0.02 0.02) = 0.000% HG13 ILE 9 - HD21 ASN 12 11.54 +/- 0.42 0.206% * 0.1590% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD21 ASN 12 15.35 +/- 0.60 0.041% * 0.3469% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 12 16.65 +/- 0.92 0.027% * 0.3516% (0.59 0.02 0.02) = 0.000% QB ALA 65 - HD21 ASN 12 18.86 +/- 0.51 0.011% * 0.2008% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 12 22.48 +/- 0.45 0.004% * 0.3275% (0.55 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 12 21.97 +/- 0.41 0.004% * 0.0547% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1704 (0.84, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.536, support = 1.81, residual support = 5.12: QG2 VAL 39 - HD21 ASN 12 4.20 +/- 0.48 73.430% * 26.6046% (0.60 0.93 1.16) = 63.904% kept QG2 THR 10 - HD21 ASN 12 5.55 +/- 0.22 15.893% * 69.0727% (0.43 3.39 12.19) = 35.909% kept QG2 VAL 84 - HD21 ASN 12 6.66 +/- 0.29 4.893% * 0.5276% (0.55 0.02 0.02) = 0.084% QG2 ILE 9 - HD21 ASN 12 7.24 +/- 0.21 2.861% * 0.5703% (0.60 0.02 0.02) = 0.053% QG1 VAL 84 - HD21 ASN 12 8.67 +/- 0.27 1.009% * 0.5665% (0.59 0.02 0.02) = 0.019% QG2 ILE 79 - HD21 ASN 12 8.64 +/- 0.29 1.023% * 0.5126% (0.54 0.02 0.02) = 0.017% QD1 ILE 9 - HD21 ASN 12 9.57 +/- 0.19 0.551% * 0.5516% (0.58 0.02 0.02) = 0.010% QD2 LEU 37 - HD21 ASN 12 11.31 +/- 0.38 0.190% * 0.3926% (0.41 0.02 0.02) = 0.002% QD1 LEU 68 - HD21 ASN 12 15.61 +/- 0.42 0.029% * 0.4368% (0.46 0.02 0.02) = 0.000% QD1 LEU 50 - HD21 ASN 12 14.35 +/- 0.40 0.051% * 0.2145% (0.22 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 12 13.88 +/- 0.51 0.063% * 0.1131% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 12 20.68 +/- 0.47 0.005% * 0.4368% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1705 (1.43, 7.34, 114.66 ppm): 9 chemical-shift based assignments, quality = 0.504, support = 4.26, residual support = 34.5: QB ALA 13 - HD22 ASN 12 4.29 +/- 1.37 75.379% * 90.9477% (0.52 4.36 35.33) = 97.541% kept QG2 THR 10 - HD22 ASN 12 6.48 +/- 0.94 23.936% * 7.2138% (0.08 2.32 12.19) = 2.457% HG2 ARG+ 78 - HD22 ASN 12 12.04 +/- 1.37 0.396% * 0.1425% (0.18 0.02 0.02) = 0.001% HG13 ILE 9 - HD22 ASN 12 12.32 +/- 0.44 0.152% * 0.1872% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD22 ASN 12 15.95 +/- 1.68 0.069% * 0.4084% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 12 17.31 +/- 1.97 0.046% * 0.4140% (0.51 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 12 18.93 +/- 0.59 0.012% * 0.2365% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 12 22.84 +/- 0.89 0.005% * 0.3855% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 12 22.76 +/- 1.24 0.005% * 0.0644% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.24 A, kept. Peak 1706 (1.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 4.44, residual support = 53.1: HB VAL 82 - HD22 ASN 12 3.11 +/- 0.46 97.890% * 97.5521% (0.52 4.44 53.05) = 99.998% kept HB VAL 39 - HD22 ASN 12 7.06 +/- 1.36 1.661% * 0.0595% (0.07 0.02 1.16) = 0.001% QB LYS+ 32 - HD22 ASN 12 10.31 +/- 0.46 0.107% * 0.4394% (0.52 0.02 0.02) = 0.000% QB GLU- 60 - HD22 ASN 12 11.49 +/- 1.45 0.060% * 0.2312% (0.27 0.02 0.02) = 0.000% HB2 LEU 35 - HD22 ASN 12 9.82 +/- 0.93 0.156% * 0.0678% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HD22 ASN 12 10.82 +/- 0.99 0.082% * 0.0678% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HD22 ASN 12 14.56 +/- 0.97 0.012% * 0.4384% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 32 - HD22 ASN 12 14.14 +/- 0.61 0.016% * 0.2139% (0.25 0.02 0.02) = 0.000% HB2 LEU 50 - HD22 ASN 12 15.74 +/- 1.58 0.009% * 0.2665% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD22 ASN 12 17.53 +/- 1.69 0.004% * 0.3518% (0.42 0.02 0.02) = 0.000% QB GLU- 98 - HD22 ASN 12 20.88 +/- 2.40 0.002% * 0.0978% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD22 ASN 12 26.05 +/- 1.03 0.000% * 0.2139% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1707 (2.18, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.49, support = 1.53, residual support = 5.89: QG GLU- 89 - HD22 ASN 12 4.88 +/- 0.60 97.690% * 89.7553% (0.49 1.53 5.89) = 99.982% kept HB2 GLU- 36 - HD22 ASN 12 11.51 +/- 0.96 0.874% * 0.8520% (0.36 0.02 0.02) = 0.008% HG3 GLU- 36 - HD22 ASN 12 11.99 +/- 1.23 0.743% * 0.4655% (0.19 0.02 0.02) = 0.004% HB ILE 48 - HD22 ASN 12 11.68 +/- 0.93 0.538% * 0.5561% (0.23 0.02 0.02) = 0.003% HG3 GLU- 19 - HD22 ASN 12 17.99 +/- 0.32 0.045% * 1.2294% (0.51 0.02 0.02) = 0.001% QG GLU- 101 - HD22 ASN 12 23.40 +/- 4.61 0.027% * 1.2376% (0.52 0.02 0.02) = 0.000% HG LEU 68 - HD22 ASN 12 19.71 +/- 1.21 0.026% * 1.1733% (0.49 0.02 0.02) = 0.000% QG GLU- 98 - HD22 ASN 12 21.05 +/- 2.21 0.021% * 1.2158% (0.51 0.02 0.02) = 0.000% HB2 MET 26 - HD22 ASN 12 21.09 +/- 0.66 0.018% * 1.1733% (0.49 0.02 0.02) = 0.000% HB2 LEU 68 - HD22 ASN 12 21.01 +/- 1.41 0.016% * 1.2294% (0.51 0.02 0.02) = 0.000% HG2 GLU- 3 - HD22 ASN 12 28.38 +/- 1.08 0.003% * 1.1124% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1708 (4.51, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.11, residual support = 40.5: HB THR 11 - HD21 ASN 12 3.94 +/- 0.32 82.456% * 97.5538% (0.57 5.11 40.56) = 99.971% kept HA ALA 13 - HD21 ASN 12 5.27 +/- 0.59 15.476% * 0.1121% (0.17 0.02 35.33) = 0.022% HA THR 14 - HD21 ASN 12 8.06 +/- 0.49 1.136% * 0.3616% (0.54 0.02 6.93) = 0.005% HA ASP- 90 - HD21 ASN 12 10.33 +/- 0.59 0.307% * 0.2928% (0.43 0.02 0.02) = 0.001% HA THR 41 - HD21 ASN 12 10.33 +/- 0.57 0.272% * 0.2283% (0.34 0.02 0.02) = 0.001% HA ASP- 93 - HD21 ASN 12 15.28 +/- 0.91 0.029% * 0.4024% (0.60 0.02 0.02) = 0.000% HA SER 45 - HD21 ASN 12 11.75 +/- 0.37 0.130% * 0.0798% (0.12 0.02 0.02) = 0.000% HA PHE 91 - HD21 ASN 12 12.31 +/- 1.05 0.133% * 0.0706% (0.10 0.02 0.02) = 0.000% HA THR 62 - HD21 ASN 12 14.76 +/- 0.81 0.038% * 0.2283% (0.34 0.02 0.02) = 0.000% HA LYS+ 20 - HD21 ASN 12 16.50 +/- 0.22 0.017% * 0.0898% (0.13 0.02 0.02) = 0.000% HA MET 96 - HD21 ASN 12 21.99 +/- 1.55 0.003% * 0.3997% (0.59 0.02 0.02) = 0.000% HA PRO 23 - HD21 ASN 12 23.07 +/- 0.28 0.002% * 0.1808% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 3.87, residual support = 53.1: HA VAL 82 - HD21 ASN 12 2.84 +/- 0.75 99.986% * 98.2490% (0.58 3.87 53.05) = 100.000% kept HA ASP- 55 - HD21 ASN 12 16.24 +/- 0.53 0.009% * 0.3194% (0.36 0.02 0.02) = 0.000% HB2 SER 27 - HD21 ASN 12 20.25 +/- 0.51 0.002% * 0.4399% (0.50 0.02 0.02) = 0.000% HA SER 95 - HD21 ASN 12 20.39 +/- 0.87 0.002% * 0.2982% (0.34 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 12 20.43 +/- 0.28 0.002% * 0.1977% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HD21 ASN 12 41.08 +/-10.98 0.000% * 0.2982% (0.34 0.02 0.02) = 0.000% HA THR 111 - HD21 ASN 12 45.39 +/-11.68 0.000% * 0.1977% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1710 (3.92, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 0.0199, residual support = 0.0199: QA GLY 86 - HD21 ASN 12 7.64 +/- 0.62 62.288% * 22.8220% (0.58 0.02 0.02) = 80.042% kept QA GLY 87 - HD21 ASN 12 9.17 +/- 0.48 20.837% * 8.8754% (0.22 0.02 0.02) = 10.413% kept HA GLU- 36 - HD21 ASN 12 9.65 +/- 0.40 16.305% * 9.7220% (0.25 0.02 0.02) = 8.925% kept HD3 PRO 23 - HD21 ASN 12 20.35 +/- 0.33 0.184% * 22.8220% (0.58 0.02 0.02) = 0.237% HA2 GLY 76 - HD21 ASN 12 20.39 +/- 0.34 0.182% * 22.3701% (0.57 0.02 0.02) = 0.229% HB3 SER 27 - HD21 ASN 12 19.98 +/- 0.44 0.204% * 13.3885% (0.34 0.02 0.02) = 0.154% Distance limit 5.50 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.34, residual support = 35.3: O HA ASN 12 - HN ALA 13 3.44 +/- 0.10 99.971% * 99.0038% (0.40 4.34 35.33) = 100.000% kept HA GLN 49 - HN ALA 13 13.41 +/- 0.21 0.029% * 0.9962% (0.87 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1712 (4.50, 8.42, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.593, support = 3.84, residual support = 20.1: O HA ALA 13 - HN ALA 13 2.86 +/- 0.04 68.166% * 39.5616% (0.55 3.54 23.35) = 61.077% kept HB THR 11 - HN ALA 13 3.29 +/- 0.08 29.436% * 58.3522% (0.66 4.31 14.95) = 38.902% kept HA THR 14 - HN ALA 13 5.04 +/- 0.15 2.355% * 0.3937% (0.97 0.02 43.87) = 0.021% HA THR 41 - HN ALA 13 10.33 +/- 0.28 0.031% * 0.1097% (0.27 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 13 13.14 +/- 0.55 0.007% * 0.3808% (0.93 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 17.22 +/- 0.68 0.001% * 0.3423% (0.84 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 18.02 +/- 0.87 0.001% * 0.3296% (0.81 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 13 16.30 +/- 0.28 0.002% * 0.0878% (0.22 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 24.14 +/- 1.55 0.000% * 0.3642% (0.89 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 23.46 +/- 0.15 0.000% * 0.0781% (0.19 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1714 (0.87, 8.42, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.479, support = 2.09, residual support = 2.91: QG2 VAL 39 - HN ALA 13 4.17 +/- 0.24 74.600% * 14.7982% (0.27 1.48 3.55) = 56.388% kept QG2 THR 10 - HN ALA 13 5.81 +/- 0.06 10.456% * 81.3218% (0.75 2.90 2.07) = 43.432% kept QG2 VAL 38 - HN ALA 13 6.04 +/- 0.29 8.789% * 0.2223% (0.30 0.02 0.02) = 0.100% QG2 ILE 9 - HN ALA 13 6.59 +/- 0.13 4.916% * 0.2223% (0.30 0.02 0.02) = 0.056% QD2 LEU 37 - HN ALA 13 10.53 +/- 0.47 0.311% * 0.5504% (0.74 0.02 0.02) = 0.009% QD1 ILE 9 - HN ALA 13 9.45 +/- 0.10 0.561% * 0.2961% (0.40 0.02 0.02) = 0.008% QG1 VAL 84 - HN ALA 13 10.66 +/- 0.27 0.272% * 0.2457% (0.33 0.02 0.02) = 0.003% QD1 LEU 7 - HN ALA 13 14.30 +/- 0.38 0.048% * 0.7059% (0.95 0.02 0.02) = 0.002% QD1 LEU 50 - HN ALA 13 15.72 +/- 0.12 0.026% * 0.7059% (0.95 0.02 0.02) = 0.001% QD1 LEU 68 - HN ALA 13 16.36 +/- 0.35 0.021% * 0.4947% (0.66 0.02 0.02) = 0.001% QG1 VAL 114 - HN ALA 13 43.37 +/-11.32 0.000% * 0.4368% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1715 (0.69, 8.42, 122.01 ppm): 6 chemical-shift based assignments, quality = 0.697, support = 2.06, residual support = 1.43: QG1 VAL 82 - HN ALA 13 5.76 +/- 0.53 50.841% * 62.5757% (0.92 1.61 1.08) = 65.098% kept QG2 THR 10 - HN ALA 13 5.81 +/- 0.06 47.806% * 35.6663% (0.29 2.90 2.07) = 34.890% kept QD1 ILE 79 - HN ALA 13 11.68 +/- 0.14 0.734% * 0.4313% (0.51 0.02 0.02) = 0.006% QD1 LEU 57 - HN ALA 13 12.87 +/- 0.87 0.444% * 0.4313% (0.51 0.02 0.02) = 0.004% QG2 VAL 73 - HN ALA 13 15.11 +/- 0.20 0.155% * 0.4641% (0.55 0.02 0.02) = 0.001% QG2 VAL 4 - HN ALA 13 21.31 +/- 0.22 0.020% * 0.4313% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 3.54, residual support = 6.93: HB2 ASN 12 - HN THR 14 5.56 +/- 0.06 98.918% * 98.9553% (0.75 3.54 6.93) = 99.996% kept HD2 ARG+ 47 - HN THR 14 12.65 +/- 1.04 0.849% * 0.4057% (0.54 0.02 0.02) = 0.004% HB2 PHE 91 - HN THR 14 16.65 +/- 1.15 0.156% * 0.4327% (0.58 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN THR 14 18.40 +/- 0.54 0.077% * 0.2064% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.07 A, kept. Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 0.02, residual support = 6.93: HB3 ASN 12 - HN THR 14 5.57 +/- 0.17 100.000% *100.0000% (0.86 0.02 6.93) = 100.000% kept Distance limit 5.50 A violated in 14 structures by 0.12 A, eliminated. Peak unassigned. Peak 1718 (3.88, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 1.95, residual support = 3.55: HA VAL 39 - HN ALA 13 5.35 +/- 0.25 87.929% * 92.5139% (0.81 1.96 3.55) = 99.881% kept HB THR 41 - HN ALA 13 8.02 +/- 0.32 8.111% * 0.8651% (0.74 0.02 0.02) = 0.086% HA VAL 38 - HN ALA 13 9.30 +/- 0.34 3.223% * 0.5956% (0.51 0.02 0.02) = 0.024% HB3 SER 45 - HN ALA 13 13.04 +/- 0.76 0.459% * 1.1295% (0.97 0.02 0.02) = 0.006% HA LYS+ 33 - HN ALA 13 14.84 +/- 0.28 0.197% * 0.6866% (0.59 0.02 0.02) = 0.002% QB SER 95 - HN ALA 13 18.82 +/- 0.65 0.048% * 0.8651% (0.74 0.02 0.02) = 0.001% HA LEU 68 - HN ALA 13 21.29 +/- 0.24 0.023% * 1.1295% (0.97 0.02 0.02) = 0.000% HB3 SER 67 - HN ALA 13 26.09 +/- 0.34 0.007% * 1.1220% (0.96 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 13 38.80 +/-10.50 0.004% * 1.0925% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.299, support = 6.38, residual support = 156.9: HD2 PRO 17 - HN PHE 16 5.02 +/- 0.01 98.256% * 97.0683% (0.30 6.38 156.89) = 99.992% kept HA VAL 39 - HN PHE 16 10.08 +/- 0.30 1.525% * 0.4349% (0.43 0.02 0.02) = 0.007% HB THR 41 - HN PHE 16 14.69 +/- 0.34 0.158% * 0.4628% (0.45 0.02 0.02) = 0.001% HB3 SER 45 - HN PHE 16 20.17 +/- 0.73 0.024% * 0.2440% (0.24 0.02 0.02) = 0.000% QB SER 95 - HN PHE 16 23.43 +/- 0.50 0.010% * 0.4628% (0.45 0.02 0.02) = 0.000% HA LEU 68 - HN PHE 16 23.32 +/- 0.28 0.010% * 0.2440% (0.24 0.02 0.02) = 0.000% HA1 GLY 64 - HN PHE 16 24.13 +/- 0.23 0.008% * 0.1710% (0.17 0.02 0.02) = 0.000% QB SER 103 - HN PHE 16 30.62 +/- 6.13 0.004% * 0.2638% (0.26 0.02 0.02) = 0.000% HB3 SER 67 - HN PHE 16 28.29 +/- 0.44 0.003% * 0.3041% (0.30 0.02 0.02) = 0.000% HA1 GLY 108 - HN PHE 16 41.73 +/-11.53 0.001% * 0.3444% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1720 (3.57, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 6.38, residual support = 156.9: HD3 PRO 17 - HN PHE 16 4.67 +/- 0.04 99.992% * 98.2365% (0.11 6.38 156.89) = 100.000% kept HA2 GLY 25 - HN PHE 16 27.67 +/- 0.23 0.002% * 1.3792% (0.49 0.02 0.02) = 0.000% HA ALA 24 - HN PHE 16 24.09 +/- 0.26 0.005% * 0.3843% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1721 (5.00, 8.44, 121.67 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 3.33, residual support = 51.6: HA PHE 16 - HN ASP- 15 4.63 +/- 0.06 98.924% * 99.4402% (0.20 3.33 51.56) = 99.994% kept HA PHE 16 - HN ALA 13 9.88 +/- 0.26 1.076% * 0.5598% (0.18 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1722 (2.84, 8.59, 124.22 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HB3 ASN 12 - HN GLU- 19 15.78 +/- 0.19 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.28 A, eliminated. Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 12 chemical-shift based assignments, quality = 0.786, support = 4.99, residual support = 73.5: HB2 LYS+ 20 - HN GLU- 19 5.27 +/- 0.09 52.692% * 48.1547% (0.84 4.57 73.53) = 54.968% kept HG2 LYS+ 20 - HN GLU- 19 5.49 +/- 0.14 41.280% * 50.3436% (0.73 5.50 73.53) = 45.021% kept QG2 THR 10 - HN GLU- 19 9.33 +/- 0.17 1.712% * 0.0785% (0.31 0.02 0.02) = 0.003% HB3 LEU 35 - HN GLU- 19 11.48 +/- 0.39 0.503% * 0.2515% (1.00 0.02 0.02) = 0.003% HB3 LYS+ 21 - HN GLU- 19 8.99 +/- 0.42 2.199% * 0.0499% (0.20 0.02 4.69) = 0.002% HB3 LEU 7 - HN GLU- 19 9.56 +/- 0.19 1.483% * 0.0701% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 58 - HN GLU- 19 17.79 +/- 0.40 0.036% * 0.2018% (0.80 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 19 18.10 +/- 0.54 0.032% * 0.2105% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 19 18.12 +/- 0.30 0.032% * 0.1426% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 19 18.82 +/- 0.33 0.025% * 0.1227% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 19 35.35 +/-11.59 0.005% * 0.1227% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 19 58.20 +/-17.36 0.000% * 0.2515% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 7.14, residual support = 101.4: O HB3 GLU- 19 - HN GLU- 19 2.82 +/- 0.33 99.986% * 99.0887% (0.80 7.14 101.37) = 100.000% kept HB2 MET 46 - HN GLU- 19 16.36 +/- 0.38 0.003% * 0.1962% (0.57 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 19 14.97 +/- 0.21 0.006% * 0.0964% (0.28 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 19 18.89 +/- 0.23 0.001% * 0.3435% (0.99 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 19 16.46 +/- 0.08 0.003% * 0.0964% (0.28 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 19 20.18 +/- 0.45 0.001% * 0.1182% (0.34 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 19 24.37 +/- 0.90 0.000% * 0.0607% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1725 (2.01, 8.59, 124.22 ppm): 14 chemical-shift based assignments, quality = 0.598, support = 6.11, residual support = 58.8: QB MET 18 - HN GLU- 19 2.87 +/- 0.09 77.418% * 45.6483% (0.61 5.83 47.20) = 78.554% kept O HB2 GLU- 19 - HN GLU- 19 3.66 +/- 0.03 18.454% * 52.2359% (0.57 7.14 101.37) = 21.427% kept HB ILE 9 - HN GLU- 19 4.71 +/- 0.14 4.023% * 0.2158% (0.84 0.02 0.02) = 0.019% HB ILE 79 - HN GLU- 19 9.36 +/- 0.29 0.065% * 0.1975% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 19 10.59 +/- 0.34 0.032% * 0.2444% (0.95 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 19 15.77 +/- 0.28 0.003% * 0.2533% (0.98 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 19 15.73 +/- 0.20 0.003% * 0.1158% (0.45 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 19 20.13 +/- 0.66 0.001% * 0.2561% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 19 17.79 +/- 0.39 0.001% * 0.0575% (0.22 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 19 26.14 +/- 2.83 0.000% * 0.1975% (0.76 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 19 29.54 +/- 4.80 0.000% * 0.1876% (0.73 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 19 25.28 +/- 1.50 0.000% * 0.0970% (0.38 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 19 27.57 +/- 2.69 0.000% * 0.1158% (0.45 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 19 49.28 +/-15.59 0.000% * 0.1775% (0.69 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1726 (1.67, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.555, support = 1.38, residual support = 17.9: HB2 LEU 7 - HN LYS+ 20 4.89 +/- 0.13 87.577% * 31.3165% (0.51 1.22 17.92) = 76.903% kept HG LEU 7 - HN LYS+ 20 6.86 +/- 0.47 12.405% * 66.3999% (0.70 1.88 17.92) = 23.096% kept QD LYS+ 99 - HN LYS+ 20 25.37 +/- 3.22 0.006% * 0.8720% (0.87 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 20 22.81 +/- 2.16 0.011% * 0.1703% (0.17 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 20 52.97 +/-15.31 0.001% * 0.7786% (0.78 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 20 56.41 +/-16.77 0.000% * 0.2703% (0.27 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 20 59.23 +/-17.15 0.000% * 0.1924% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.924, support = 3.42, residual support = 8.4: QG MET 18 - HN LYS+ 20 6.18 +/- 0.47 54.005% * 91.5211% (0.97 3.52 8.81) = 94.770% kept HB3 ASP- 6 - HN LYS+ 20 6.55 +/- 0.35 37.765% * 7.1499% (0.15 1.78 1.06) = 5.177% kept HB3 TYR 5 - HN LYS+ 20 9.01 +/- 0.24 5.279% * 0.3988% (0.74 0.02 0.02) = 0.040% HB3 HIS 80 - HN LYS+ 20 11.59 +/- 0.21 1.159% * 0.2746% (0.51 0.02 0.02) = 0.006% HB3 ASP- 75 - HN LYS+ 20 10.86 +/- 0.42 1.736% * 0.1780% (0.33 0.02 0.02) = 0.006% HB3 ASP- 93 - HN LYS+ 20 22.00 +/- 1.59 0.027% * 0.3165% (0.59 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 20 21.55 +/- 0.46 0.028% * 0.1611% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Peak 1728 (2.88, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.506, support = 0.019, residual support = 0.019: HB2 ASP- 83 - HN LYS+ 20 18.78 +/- 0.59 23.500% * 35.6518% (0.81 0.02 0.02) = 46.926% kept HE3 LYS+ 33 - HN LYS+ 20 16.29 +/- 0.80 54.787% * 11.8674% (0.27 0.02 0.02) = 36.417% kept HB2 ASP- 54 - HN LYS+ 20 19.34 +/- 0.40 19.588% * 10.6431% (0.24 0.02 0.02) = 11.677% kept HB3 TYR 100 - HN LYS+ 20 28.90 +/- 3.13 2.125% * 41.8377% (0.95 0.02 0.02) = 4.980% Distance limit 5.50 A violated in 20 structures by 9.24 A, eliminated. Peak unassigned. Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 1.06, residual support = 1.06: HB2 ASP- 6 - HN LYS+ 20 5.38 +/- 0.17 99.624% * 97.4776% (0.70 1.06 1.06) = 99.997% kept QB ASN 88 - HN LYS+ 20 17.52 +/- 0.46 0.087% * 1.7372% (0.67 0.02 0.02) = 0.002% HG2 GLU- 36 - HN LYS+ 20 15.52 +/- 0.32 0.178% * 0.3423% (0.13 0.02 0.02) = 0.001% HB3 ASN 12 - HN LYS+ 20 16.75 +/- 0.26 0.111% * 0.4429% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1730 (0.87, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.645, support = 4.26, residual support = 27.6: QD1 LEU 7 - HN LYS+ 21 5.44 +/- 0.60 42.290% * 77.2300% (0.74 4.61 35.05) = 78.311% kept QD1 ILE 9 - HN LYS+ 21 5.37 +/- 0.12 42.854% * 21.0444% (0.31 3.00 0.65) = 21.624% kept QD1 LEU 68 - HN LYS+ 21 7.46 +/- 0.30 5.900% * 0.2345% (0.52 0.02 0.02) = 0.033% QD2 LEU 37 - HN LYS+ 21 9.29 +/- 0.99 1.818% * 0.2610% (0.58 0.02 0.02) = 0.011% QG2 ILE 9 - HN LYS+ 21 7.82 +/- 0.09 4.457% * 0.1054% (0.23 0.02 0.65) = 0.011% QG2 VAL 38 - HN LYS+ 21 9.04 +/- 0.30 1.917% * 0.1054% (0.23 0.02 0.02) = 0.005% QD1 LEU 50 - HN LYS+ 21 12.22 +/- 0.32 0.307% * 0.3347% (0.74 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 21 12.44 +/- 0.12 0.273% * 0.2661% (0.59 0.02 0.02) = 0.002% QG2 VAL 39 - HN LYS+ 21 13.81 +/- 0.27 0.149% * 0.0949% (0.21 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 21 18.59 +/- 0.45 0.025% * 0.1165% (0.26 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 21 40.56 +/-12.07 0.010% * 0.2071% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1731 (0.64, 7.55, 120.06 ppm): 5 chemical-shift based assignments, quality = 0.575, support = 4.97, residual support = 55.7: QG1 VAL 4 - HN LYS+ 21 5.17 +/- 0.13 92.138% * 98.9064% (0.58 4.97 55.67) = 99.973% kept QD1 LEU 31 - HN LYS+ 21 8.53 +/- 0.44 4.785% * 0.3367% (0.49 0.02 0.02) = 0.018% QD1 ILE 48 - HN LYS+ 21 10.78 +/- 0.37 1.157% * 0.4168% (0.60 0.02 0.02) = 0.005% QB ALA 24 - HN LYS+ 21 10.36 +/- 0.07 1.438% * 0.2334% (0.34 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 21 12.44 +/- 0.12 0.482% * 0.1067% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (1.84, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.985, support = 2.4, residual support = 9.02: HG2 LYS+ 32 - HN ASN 29 4.31 +/- 0.16 83.063% * 96.1680% (0.99 2.40 9.03) = 99.902% kept QB LYS+ 32 - HN ASN 29 5.77 +/- 0.29 14.835% * 0.4578% (0.56 0.02 9.03) = 0.085% HB3 MET 46 - HN ASN 29 9.25 +/- 0.34 0.898% * 0.3936% (0.48 0.02 0.02) = 0.004% HB2 LEU 35 - HN ASN 29 10.23 +/- 0.98 0.563% * 0.5554% (0.68 0.02 0.02) = 0.004% HG LEU 35 - HN ASN 29 10.38 +/- 0.66 0.454% * 0.5554% (0.68 0.02 0.02) = 0.003% HB2 LEU 50 - HN ASN 29 13.28 +/- 0.32 0.100% * 0.8067% (0.99 0.02 0.02) = 0.001% HB VAL 82 - HN ASN 29 15.72 +/- 0.59 0.037% * 0.4578% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASN 29 15.08 +/- 0.50 0.047% * 0.1800% (0.22 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASN 29 23.35 +/- 0.51 0.003% * 0.4254% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.94, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.405, support = 2.18, residual support = 1.85: HG2 MET 26 - HN LEU 28 5.40 +/- 0.51 28.627% * 69.5358% (0.52 2.34 1.49) = 68.631% kept HB2 ASP- 30 - HN LEU 28 5.16 +/- 0.19 34.245% * 22.8314% (0.19 2.11 3.07) = 26.957% kept HB2 ASP- 63 - HN LEU 28 5.20 +/- 0.58 35.148% * 3.6215% (0.19 0.34 10.90) = 4.389% HB2 ASP- 70 - HN LEU 28 8.62 +/- 0.35 1.551% * 0.2159% (0.19 0.02 0.02) = 0.012% HE2 LYS+ 33 - HN LEU 28 11.90 +/- 1.44 0.334% * 0.7749% (0.67 0.02 0.02) = 0.009% HB2 PHE 51 - HN LEU 28 15.50 +/- 0.30 0.046% * 0.7347% (0.64 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN LEU 28 15.99 +/- 0.82 0.041% * 0.7749% (0.67 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 28 23.28 +/- 0.30 0.004% * 0.5024% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 28 25.19 +/- 0.26 0.003% * 0.2915% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 28 34.84 +/- 5.35 0.001% * 0.7170% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1734 (0.85, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.672, support = 3.0, residual support = 3.11: QD1 LEU 68 - HN SER 27 5.24 +/- 0.36 81.476% * 94.7349% (0.67 3.00 3.11) = 99.914% kept HG LEU 71 - HN SER 27 8.05 +/- 0.27 6.658% * 0.2889% (0.31 0.02 0.02) = 0.025% QD1 LEU 7 - HN SER 27 8.30 +/- 0.46 5.511% * 0.2889% (0.31 0.02 0.02) = 0.021% QG2 ILE 79 - HN SER 27 9.40 +/- 0.36 2.534% * 0.3908% (0.42 0.02 0.02) = 0.013% QD1 ILE 9 - HN SER 27 10.60 +/- 0.36 1.224% * 0.6218% (0.66 0.02 0.02) = 0.010% QD2 LEU 37 - HN SER 27 11.95 +/- 1.60 0.746% * 0.6095% (0.65 0.02 0.02) = 0.006% QD1 LEU 50 - HN SER 27 11.47 +/- 0.38 0.768% * 0.4426% (0.47 0.02 0.02) = 0.004% QG2 ILE 9 - HN SER 27 12.54 +/- 0.40 0.445% * 0.5778% (0.62 0.02 0.02) = 0.003% QG2 VAL 84 - HN SER 27 13.88 +/- 0.38 0.247% * 0.4168% (0.44 0.02 0.02) = 0.001% QG1 VAL 84 - HN SER 27 15.19 +/- 0.56 0.150% * 0.5948% (0.63 0.02 0.02) = 0.001% QG2 VAL 39 - HN SER 27 15.10 +/- 0.39 0.146% * 0.5589% (0.60 0.02 0.02) = 0.001% QG2 THR 10 - HN SER 27 16.27 +/- 0.47 0.094% * 0.4743% (0.51 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1735 (0.63, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: QB ALA 24 - HN SER 27 8.24 +/- 0.11 34.710% * 39.0475% (0.68 0.02 0.02) = 55.607% kept QG1 VAL 4 - HN SER 27 9.18 +/- 0.16 18.036% * 36.3672% (0.63 0.02 0.02) = 26.911% kept QD1 LEU 35 - HN SER 27 8.54 +/- 0.50 28.697% * 9.8235% (0.17 0.02 0.02) = 11.566% kept QD1 ILE 48 - HN SER 27 9.20 +/- 0.36 17.973% * 7.7964% (0.14 0.02 0.02) = 5.749% kept QG2 THR 10 - HN SER 27 16.27 +/- 0.47 0.585% * 6.9653% (0.12 0.02 0.02) = 0.167% Distance limit 5.50 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.491, support = 3.77, residual support = 49.9: HB3 LEU 68 - HN MET 26 5.17 +/- 0.37 84.826% * 95.8130% (0.49 3.78 49.95) = 99.889% kept QG2 THR 2 - HN MET 26 7.18 +/- 0.44 13.229% * 0.6063% (0.59 0.02 0.02) = 0.099% HB3 LYS+ 20 - HN MET 26 11.20 +/- 0.10 0.861% * 0.6746% (0.65 0.02 0.02) = 0.007% HG3 LYS+ 32 - HN MET 26 12.11 +/- 0.74 0.553% * 0.2623% (0.25 0.02 0.11) = 0.002% HG3 LYS+ 20 - HN MET 26 14.14 +/- 0.11 0.213% * 0.5076% (0.49 0.02 0.02) = 0.001% QG2 THR 10 - HN MET 26 16.69 +/- 0.34 0.080% * 0.6209% (0.60 0.02 0.02) = 0.001% QG2 THR 11 - HN MET 26 15.75 +/- 0.22 0.112% * 0.4240% (0.41 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN MET 26 16.73 +/- 0.61 0.081% * 0.5076% (0.49 0.02 0.02) = 0.001% QG2 THR 14 - HN MET 26 18.32 +/- 0.42 0.046% * 0.5838% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 2.89, residual support = 5.73: HB3 LYS+ 69 - HN GLY 25 5.89 +/- 0.58 68.353% * 74.6140% (0.77 2.97 5.73) = 90.856% kept QD LYS+ 69 - HN GLY 25 7.32 +/- 0.93 22.823% * 22.3295% (0.32 2.17 5.73) = 9.079% kept HG2 LYS+ 66 - HN GLY 25 9.72 +/- 0.36 3.014% * 0.5905% (0.91 0.02 0.02) = 0.032% QD LYS+ 21 - HN GLY 25 9.23 +/- 0.43 4.158% * 0.2932% (0.45 0.02 0.02) = 0.022% HG LEU 61 - HN GLY 25 12.99 +/- 0.98 0.572% * 0.5561% (0.85 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN GLY 25 13.46 +/- 0.66 0.433% * 0.5561% (0.85 0.02 0.02) = 0.004% QD LYS+ 32 - HN GLY 25 13.01 +/- 0.67 0.531% * 0.1675% (0.26 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN GLY 25 16.67 +/- 0.30 0.114% * 0.4108% (0.63 0.02 0.02) = 0.001% QD LYS+ 118 - HN GLY 25 54.77 +/-14.11 0.002% * 0.4824% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.04 A, kept. Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.6, residual support = 20.2: HB3 LEU 68 - HN GLY 25 5.50 +/- 0.67 58.217% * 82.1749% (0.67 6.22 22.97) = 88.029% kept QG2 THR 2 - HN GLY 25 5.89 +/- 0.31 40.740% * 15.9621% (0.80 1.01 0.19) = 11.966% kept HB3 LYS+ 20 - HN GLY 25 12.24 +/- 0.24 0.490% * 0.3510% (0.89 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN GLY 25 15.14 +/- 0.26 0.136% * 0.2641% (0.67 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN GLY 25 14.13 +/- 0.86 0.209% * 0.1365% (0.35 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 25 17.72 +/- 0.31 0.053% * 0.3230% (0.82 0.02 0.02) = 0.000% QG2 THR 11 - HN GLY 25 17.01 +/- 0.29 0.068% * 0.2206% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLY 25 17.66 +/- 0.53 0.056% * 0.2641% (0.67 0.02 0.02) = 0.000% QG2 THR 14 - HN GLY 25 19.48 +/- 0.42 0.030% * 0.3038% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1739 (1.34, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 0.0175, residual support = 0.0175: HB3 LEU 28 - HN GLY 25 12.02 +/- 0.62 20.245% * 12.7713% (0.92 0.02 0.02) = 35.972% kept HB3 LEU 7 - HN GLY 25 12.13 +/- 0.33 18.518% * 7.2466% (0.52 0.02 0.02) = 18.670% kept HB2 LYS+ 20 - HN GLY 25 13.58 +/- 0.22 9.386% * 12.7713% (0.92 0.02 0.02) = 16.677% kept HG LEU 28 - HN GLY 25 11.18 +/- 1.08 33.169% * 2.2416% (0.16 0.02 0.02) = 10.344% kept HB3 LEU 35 - HN GLY 25 15.74 +/- 0.70 4.005% * 10.6912% (0.77 0.02 0.02) = 5.957% kept HG2 LYS+ 20 - HN GLY 25 14.56 +/- 0.28 6.202% * 5.2621% (0.38 0.02 0.02) = 4.540% HB3 LYS+ 58 - HN GLY 25 16.67 +/- 0.30 2.761% * 7.8381% (0.57 0.02 0.02) = 3.010% HG3 LYS+ 58 - HN GLY 25 16.61 +/- 0.50 2.859% * 6.2303% (0.45 0.02 0.02) = 2.479% HG3 ARG+ 47 - HN GLY 25 20.69 +/- 0.62 0.759% * 10.2492% (0.74 0.02 0.02) = 1.083% QG2 THR 10 - HN GLY 25 17.72 +/- 0.31 1.910% * 3.7578% (0.27 0.02 0.02) = 0.998% QG LYS+ 109 - HN GLY 25 35.15 +/- 7.55 0.138% * 10.2492% (0.74 0.02 0.02) = 0.197% QG LYS+ 120 - HN GLY 25 58.63 +/-16.09 0.049% * 10.6912% (0.77 0.02 0.02) = 0.073% Distance limit 5.50 A violated in 20 structures by 3.87 A, eliminated. Peak unassigned. Peak 1740 (0.86, 8.13, 131.91 ppm): 13 chemical-shift based assignments, quality = 0.875, support = 7.73, residual support = 23.0: QD1 LEU 68 - HN GLY 25 4.25 +/- 0.37 94.108% * 98.0829% (0.88 7.73 22.97) = 99.989% kept QD1 LEU 7 - HN GLY 25 7.33 +/- 0.23 3.802% * 0.2049% (0.71 0.02 0.02) = 0.008% QD1 LEU 50 - HN GLY 25 10.91 +/- 0.30 0.355% * 0.2536% (0.88 0.02 0.02) = 0.001% HG LEU 71 - HN GLY 25 9.13 +/- 0.14 1.026% * 0.0531% (0.18 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 25 11.65 +/- 0.22 0.236% * 0.1947% (0.67 0.02 0.02) = 0.000% QG2 ILE 79 - HN GLY 25 11.24 +/- 0.27 0.293% * 0.0828% (0.29 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 25 15.00 +/- 1.30 0.057% * 0.2628% (0.91 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 25 14.45 +/- 0.26 0.065% * 0.1626% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 17.72 +/- 0.31 0.019% * 0.2032% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 25 18.70 +/- 0.32 0.014% * 0.1518% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLY 25 19.81 +/- 0.65 0.010% * 0.1734% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLY 25 18.15 +/- 0.49 0.017% * 0.0915% (0.32 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 25 42.42 +/-10.45 0.000% * 0.0828% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1741 (0.87, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 3.93, residual support = 44.9: QD1 LEU 68 - HN ALA 24 4.42 +/- 0.21 90.458% * 95.9068% (0.39 3.93 44.95) = 99.926% kept QD1 LEU 7 - HN ALA 24 6.61 +/- 0.18 8.463% * 0.6968% (0.56 0.02 0.02) = 0.068% QD1 LEU 50 - HN ALA 24 10.48 +/- 0.28 0.528% * 0.6968% (0.56 0.02 0.02) = 0.004% QD1 ILE 9 - HN ALA 24 11.33 +/- 0.09 0.325% * 0.2923% (0.24 0.02 0.02) = 0.001% QD2 LEU 37 - HN ALA 24 15.53 +/- 1.20 0.054% * 0.5433% (0.44 0.02 0.02) = 0.000% QG2 ILE 9 - HN ALA 24 14.35 +/- 0.13 0.079% * 0.2194% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 17.36 +/- 0.25 0.025% * 0.5539% (0.45 0.02 0.02) = 0.000% QG2 VAL 38 - HN ALA 24 15.88 +/- 0.15 0.043% * 0.2194% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HN ALA 24 19.21 +/- 0.25 0.014% * 0.1977% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN ALA 24 20.91 +/- 0.45 0.008% * 0.2425% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN ALA 24 43.13 +/-11.19 0.002% * 0.4312% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1742 (1.55, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.557, support = 2.45, residual support = 32.9: HB3 LYS+ 69 - HN ALA 24 5.63 +/- 0.58 68.565% * 74.4582% (0.57 2.55 32.92) = 91.992% kept QD LYS+ 69 - HN ALA 24 7.30 +/- 0.82 19.186% * 23.0491% (0.37 1.22 32.92) = 7.969% kept QD LYS+ 21 - HN ALA 24 7.66 +/- 0.40 9.953% * 0.1301% (0.13 0.02 0.02) = 0.023% HG2 LYS+ 66 - HN ALA 24 11.40 +/- 0.34 0.892% * 0.4465% (0.44 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN ALA 24 13.20 +/- 0.51 0.377% * 0.5790% (0.57 0.02 0.02) = 0.004% HG LEU 61 - HN ALA 24 13.62 +/- 0.82 0.326% * 0.5790% (0.57 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN ALA 24 12.18 +/- 0.46 0.600% * 0.1023% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 24 16.42 +/- 0.27 0.099% * 0.3714% (0.37 0.02 0.02) = 0.001% QD LYS+ 118 - HN ALA 24 55.26 +/-15.02 0.002% * 0.2844% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1743 (2.21, 8.00, 125.97 ppm): 13 chemical-shift based assignments, quality = 0.337, support = 4.26, residual support = 36.8: HG2 PRO 23 - HN ALA 24 5.47 +/- 0.04 19.546% * 34.6336% (0.50 4.21 24.69) = 33.391% kept HG2 GLU- 3 - HN ALA 24 5.34 +/- 0.17 23.196% * 23.6554% (0.30 4.74 44.50) = 27.065% kept HB2 LEU 68 - HN ALA 24 5.30 +/- 0.74 29.595% * 15.0105% (0.20 4.64 44.95) = 21.912% kept HG LEU 68 - HN ALA 24 6.18 +/- 0.80 13.296% * 15.2553% (0.26 3.59 44.95) = 10.005% kept HB2 MET 26 - HN ALA 24 5.82 +/- 0.36 14.293% * 10.8200% (0.26 2.54 28.27) = 7.628% kept HG3 GLU- 19 - HN ALA 24 16.61 +/- 0.12 0.025% * 0.0647% (0.20 0.02 0.02) = 0.000% HG2 GLN 49 - HN ALA 24 19.48 +/- 0.40 0.010% * 0.1227% (0.37 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ALA 24 21.29 +/- 0.20 0.006% * 0.1859% (0.56 0.02 0.02) = 0.000% QG GLU- 98 - HN ALA 24 20.57 +/- 2.71 0.010% * 0.0375% (0.11 0.02 0.02) = 0.000% QG GLU- 94 - HN ALA 24 21.11 +/- 0.80 0.006% * 0.0527% (0.16 0.02 0.02) = 0.000% QG GLU- 89 - HN ALA 24 22.91 +/- 0.45 0.004% * 0.0850% (0.26 0.02 0.02) = 0.000% QG GLU- 101 - HN ALA 24 24.31 +/- 4.11 0.006% * 0.0473% (0.14 0.02 0.02) = 0.000% HG2 MET 46 - HN ALA 24 20.33 +/- 0.53 0.008% * 0.0293% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1744 (4.09, 8.00, 125.97 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 3.25, residual support = 26.6: HA1 GLY 25 - HN ALA 24 5.12 +/- 0.07 99.836% * 98.1739% (0.53 3.25 26.55) = 100.000% kept HA LYS+ 34 - HN ALA 24 15.20 +/- 0.17 0.146% * 0.0885% (0.08 0.02 0.02) = 0.000% HB2 SER 45 - HN ALA 24 24.78 +/- 0.41 0.008% * 0.4228% (0.37 0.02 0.02) = 0.000% HA THR 106 - HN ALA 24 35.24 +/- 6.98 0.005% * 0.5459% (0.48 0.02 0.02) = 0.000% HA LYS+ 120 - HN ALA 24 64.73 +/-18.61 0.002% * 0.5459% (0.48 0.02 0.02) = 0.000% HB THR 106 - HN ALA 24 35.87 +/- 7.08 0.003% * 0.2230% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.515, support = 0.0197, residual support = 0.0197: HA ASP- 52 - HN TYR 22 14.41 +/- 0.24 74.858% * 47.2731% (0.56 0.02 0.02) = 83.102% kept HA ASP- 63 - HN TYR 22 17.63 +/- 0.26 22.398% * 29.2518% (0.34 0.02 0.02) = 15.386% kept HA ASN 88 - HN TYR 22 25.05 +/- 0.54 2.744% * 23.4751% (0.28 0.02 0.02) = 1.513% Distance limit 5.50 A violated in 20 structures by 8.30 A, eliminated. Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.538, support = 4.08, residual support = 99.3: HA PRO 23 - HN TYR 22 4.86 +/- 0.07 80.832% * 50.8780% (0.56 3.98 110.57) = 82.051% kept HA LYS+ 20 - HN TYR 22 6.21 +/- 0.09 18.842% * 47.7453% (0.45 4.57 48.04) = 17.948% kept HB THR 11 - HN TYR 22 16.37 +/- 0.18 0.056% * 0.1994% (0.43 0.02 0.02) = 0.000% HB THR 10 - HN TYR 22 13.30 +/- 0.23 0.195% * 0.0353% (0.08 0.02 0.02) = 0.000% HA THR 41 - HN TYR 22 21.34 +/- 0.20 0.011% * 0.2609% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 22 21.17 +/- 0.36 0.012% * 0.1994% (0.43 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 22 21.22 +/- 0.49 0.012% * 0.1583% (0.34 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 22 23.67 +/- 2.00 0.007% * 0.1895% (0.41 0.02 0.02) = 0.000% HA MET 96 - HN TYR 22 22.02 +/- 1.32 0.010% * 0.1270% (0.28 0.02 0.02) = 0.000% HA THR 14 - HN TYR 22 20.47 +/- 0.25 0.015% * 0.0805% (0.18 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 22 26.45 +/- 2.83 0.004% * 0.0805% (0.18 0.02 0.02) = 0.000% HA ASP- 90 - HN TYR 22 24.81 +/- 0.99 0.005% * 0.0457% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1747 (4.36, 8.54, 121.66 ppm): 10 chemical-shift based assignments, quality = 0.509, support = 4.3, residual support = 32.9: HA VAL 4 - HN TYR 22 4.83 +/- 0.25 97.395% * 97.9722% (0.51 4.30 32.87) = 99.993% kept HB2 SER 67 - HN TYR 22 10.97 +/- 0.35 0.749% * 0.4902% (0.55 0.02 0.02) = 0.004% HA LYS+ 69 - HN TYR 22 10.56 +/- 0.18 0.919% * 0.1267% (0.14 0.02 0.02) = 0.001% HA ASP- 30 - HN TYR 22 11.95 +/- 0.18 0.443% * 0.1005% (0.11 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 22 14.25 +/- 0.17 0.155% * 0.1906% (0.21 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 22 16.48 +/- 0.18 0.065% * 0.3882% (0.43 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 22 15.36 +/- 0.12 0.098% * 0.1568% (0.18 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 22 17.63 +/- 0.30 0.043% * 0.2876% (0.32 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 22 14.59 +/- 0.14 0.132% * 0.0784% (0.09 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 22 41.09 +/-10.46 0.002% * 0.2088% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.57, residual support = 110.6: HD2 PRO 23 - HN TYR 22 4.64 +/- 0.05 99.980% * 99.6241% (0.55 6.57 110.57) = 100.000% kept HA1 GLY 40 - HN TYR 22 19.91 +/- 0.46 0.016% * 0.1652% (0.30 0.02 0.02) = 0.000% HA VAL 114 - HN TYR 22 49.99 +/-13.76 0.001% * 0.1408% (0.25 0.02 0.02) = 0.000% HB THR 106 - HN TYR 22 34.97 +/- 7.77 0.002% * 0.0699% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.76, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.31, support = 2.43, residual support = 21.6: HB2 TYR 5 - HN TYR 22 4.52 +/- 0.24 83.761% * 54.8263% (0.32 2.40 23.60) = 86.565% kept HB2 ASP- 6 - HN TYR 22 5.99 +/- 0.19 16.194% * 44.0116% (0.23 2.65 8.66) = 13.435% kept HG2 GLU- 36 - HN TYR 22 16.62 +/- 0.35 0.034% * 0.8002% (0.56 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 22 20.11 +/- 0.52 0.011% * 0.3619% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1750 (2.59, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 2.49, residual support = 23.6: HB3 TYR 5 - HN TYR 22 3.64 +/- 0.19 95.335% * 95.6215% (0.54 2.49 23.60) = 99.969% kept HB3 ASP- 6 - HN TYR 22 6.49 +/- 0.16 3.173% * 0.5585% (0.39 0.02 8.66) = 0.019% HB3 ASP- 75 - HN TYR 22 7.59 +/- 0.56 1.320% * 0.7506% (0.52 0.02 0.02) = 0.011% QG MET 18 - HN TYR 22 11.53 +/- 0.47 0.100% * 0.4278% (0.30 0.02 0.02) = 0.000% QB ASN 29 - HN TYR 22 13.32 +/- 0.31 0.042% * 0.4932% (0.34 0.02 0.02) = 0.000% HB3 HIS 80 - HN TYR 22 14.56 +/- 0.21 0.024% * 0.8113% (0.57 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 22 20.92 +/- 1.46 0.003% * 0.8113% (0.57 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 22 23.59 +/- 4.00 0.003% * 0.5260% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.13, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 5.14, residual support = 48.0: HB3 LYS+ 20 - HN TYR 22 5.59 +/- 0.13 65.688% * 97.7676% (0.55 5.15 48.04) = 99.821% kept HB3 LEU 68 - HN TYR 22 7.27 +/- 0.14 13.614% * 0.3798% (0.55 0.02 2.30) = 0.080% QG2 THR 2 - HN TYR 22 7.70 +/- 1.09 11.889% * 0.3935% (0.57 0.02 0.02) = 0.073% HG3 LYS+ 20 - HN TYR 22 8.21 +/- 0.11 6.552% * 0.1618% (0.23 0.02 48.04) = 0.016% HG3 ARG+ 78 - HN TYR 22 12.08 +/- 0.69 0.689% * 0.3798% (0.55 0.02 0.02) = 0.004% QG2 THR 10 - HN TYR 22 13.09 +/- 0.20 0.400% * 0.3428% (0.49 0.02 0.02) = 0.002% QG2 THR 14 - HN TYR 22 14.25 +/- 0.25 0.241% * 0.3926% (0.57 0.02 0.02) = 0.001% QG2 THR 11 - HN TYR 22 12.28 +/- 0.18 0.587% * 0.1215% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN TYR 22 13.62 +/- 0.80 0.341% * 0.0607% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.12 A, kept and volume modified. Peak 1752 (0.99, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.602, support = 3.85, residual support = 59.0: QG1 VAL 38 - HN LEU 37 4.99 +/- 0.35 31.862% * 37.9705% (0.53 5.57 119.44) = 49.221% kept QG1 VAL 43 - HN LEU 37 4.73 +/- 0.45 44.185% * 13.9379% (0.64 1.68 0.44) = 25.056% kept QG2 THR 41 - HN LEU 37 5.68 +/- 0.19 14.633% * 35.8076% (0.86 3.22 0.63) = 21.317% kept QG2 VAL 43 - HN LEU 37 6.24 +/- 0.36 9.088% * 11.9126% (0.49 1.88 0.44) = 4.405% QG2 THR 10 - HN LEU 37 12.33 +/- 0.29 0.135% * 0.2389% (0.92 0.02 0.02) = 0.001% QG2 THR 62 - HN LEU 37 13.91 +/- 0.82 0.069% * 0.0422% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 37 22.73 +/- 7.20 0.028% * 0.0904% (0.35 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1753 (0.59, 7.78, 122.88 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 7.98, residual support = 83.4: QD1 LEU 35 - HN GLU- 36 4.44 +/- 0.35 99.282% * 99.6307% (0.39 7.98 83.37) = 99.997% kept QD2 LEU 68 - HN GLU- 36 10.25 +/- 0.30 0.718% * 0.3693% (0.57 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1754 (0.91, 8.06, 118.07 ppm): 7 chemical-shift based assignments, quality = 0.797, support = 2.07, residual support = 28.0: QG1 VAL 39 - HN LEU 35 5.09 +/- 0.22 43.941% * 51.1526% (0.98 2.03 28.86) = 61.469% kept QG2 VAL 38 - HN LEU 35 5.24 +/- 0.23 36.673% * 29.9284% (0.49 2.39 34.21) = 30.016% kept QD1 LEU 37 - HN LEU 35 5.95 +/- 0.33 17.908% * 17.3456% (0.57 1.19 0.02) = 8.495% kept QG1 VAL 73 - HN LEU 35 9.99 +/- 0.23 0.759% * 0.5039% (0.98 0.02 0.02) = 0.010% QG2 THR 10 - HN LEU 35 10.57 +/- 0.32 0.543% * 0.4512% (0.88 0.02 3.17) = 0.007% QG1 VAL 97 - HN LEU 35 13.90 +/- 2.13 0.174% * 0.5039% (0.98 0.02 0.02) = 0.002% QG1 VAL 114 - HN LEU 35 39.58 +/- 9.06 0.001% * 0.1144% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1755 (0.98, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.665, support = 3.32, residual support = 5.17: QG2 VAL 43 - HN LEU 35 5.43 +/- 0.85 33.532% * 39.3034% (0.84 3.29 3.71) = 54.030% kept QG1 VAL 43 - HN LEU 35 5.15 +/- 0.80 38.028% * 20.9515% (0.38 3.90 3.71) = 32.664% kept QG2 THR 41 - HN LEU 35 6.76 +/- 0.25 5.583% * 33.2412% (0.99 2.35 0.14) = 7.609% kept QG1 VAL 38 - HN LEU 35 5.40 +/- 0.39 22.476% * 6.1777% (0.28 1.55 34.21) = 5.692% kept QG2 THR 10 - HN LEU 35 10.57 +/- 0.32 0.371% * 0.2820% (0.99 0.02 3.17) = 0.004% QG2 THR 106 - HN LEU 35 24.83 +/- 6.44 0.009% * 0.0441% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1756 (1.34, 8.06, 118.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 9.13, residual support = 242.5: O HB3 LEU 35 - HN LEU 35 2.91 +/- 0.55 97.996% * 98.2028% (0.84 9.13 242.46) = 99.997% kept HG2 LYS+ 20 - HN LEU 35 6.60 +/- 0.15 1.100% * 0.1059% (0.41 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LEU 35 7.83 +/- 0.16 0.389% * 0.2570% (1.00 0.02 0.02) = 0.001% HB3 LEU 28 - HN LEU 35 8.78 +/- 0.54 0.195% * 0.2570% (1.00 0.02 0.02) = 0.001% HB3 LEU 7 - HN LEU 35 10.43 +/- 0.35 0.075% * 0.1458% (0.57 0.02 0.02) = 0.000% HG LEU 28 - HN LEU 35 9.68 +/- 0.76 0.143% * 0.0451% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 35 12.19 +/- 0.28 0.028% * 0.2063% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 35 10.57 +/- 0.32 0.064% * 0.0756% (0.29 0.02 3.17) = 0.000% HB3 LYS+ 58 - HN LEU 35 15.91 +/- 0.24 0.006% * 0.1577% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 35 16.97 +/- 0.33 0.004% * 0.1254% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 35 30.87 +/- 8.36 0.000% * 0.2063% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 35 57.07 +/-12.81 0.000% * 0.2152% (0.84 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1757 (1.61, 8.06, 118.07 ppm): 13 chemical-shift based assignments, quality = 0.458, support = 7.33, residual support = 99.1: HD3 LYS+ 34 - HN LEU 35 4.75 +/- 0.20 52.655% * 53.1366% (0.49 7.30 99.20) = 62.690% kept HG2 LYS+ 34 - HN LEU 35 5.04 +/- 0.11 36.581% * 45.4541% (0.41 7.40 99.20) = 37.256% kept HB3 LEU 37 - HN LEU 35 7.24 +/- 0.68 5.089% * 0.2681% (0.90 0.02 0.02) = 0.031% HD3 LYS+ 33 - HN LEU 35 7.52 +/- 0.77 4.855% * 0.1934% (0.65 0.02 9.64) = 0.021% HB3 GLN 49 - HN LEU 35 12.47 +/- 0.68 0.168% * 0.1813% (0.61 0.02 0.02) = 0.001% HB VAL 73 - HN LEU 35 12.78 +/- 0.30 0.139% * 0.2054% (0.69 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LEU 35 10.88 +/- 0.39 0.371% * 0.0746% (0.25 0.02 0.02) = 0.001% QD LYS+ 66 - HN LEU 35 14.58 +/- 0.26 0.062% * 0.1934% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 35 15.91 +/- 0.24 0.037% * 0.0875% (0.29 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 35 16.63 +/- 1.35 0.032% * 0.0461% (0.15 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 35 19.72 +/- 0.48 0.010% * 0.0666% (0.22 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 35 44.15 +/-10.02 0.000% * 0.0524% (0.18 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 35 57.75 +/-12.94 0.000% * 0.0405% (0.14 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.878, support = 6.0, residual support = 76.9: HB3 GLU- 36 - HN LEU 35 4.10 +/- 0.06 80.817% * 61.2193% (0.87 6.25 83.37) = 91.250% kept HB2 LYS+ 33 - HN LEU 35 5.67 +/- 0.31 12.428% * 38.1075% (0.99 3.40 9.64) = 8.734% kept HB2 MET 46 - HN LEU 35 6.37 +/- 0.35 6.130% * 0.1279% (0.57 0.02 0.02) = 0.014% HG3 PRO 23 - HN LEU 35 11.72 +/- 0.25 0.151% * 0.1960% (0.87 0.02 0.02) = 0.001% HB3 MET 26 - HN LEU 35 10.10 +/- 0.31 0.373% * 0.0771% (0.34 0.02 0.02) = 0.001% HB2 GLU- 19 - HN LEU 35 13.33 +/- 0.18 0.069% * 0.0563% (0.25 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 35 16.66 +/- 0.32 0.018% * 0.1810% (0.80 0.02 0.02) = 0.000% QG MET 102 - HN LEU 35 20.58 +/- 4.23 0.013% * 0.0349% (0.15 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.908, support = 0.0197, residual support = 82.0: HG2 GLU- 36 - HN LEU 35 6.06 +/- 0.22 97.440% * 34.2971% (0.92 0.02 83.37) = 98.375% kept QB ASN 88 - HN LEU 35 12.76 +/- 0.20 1.148% * 28.3938% (0.76 0.02 0.02) = 0.959% HB2 ASP- 6 - HN LEU 35 14.73 +/- 0.18 0.482% * 26.9790% (0.73 0.02 0.02) = 0.383% HB2 TYR 5 - HN LEU 35 13.23 +/- 0.40 0.930% * 10.3301% (0.28 0.02 0.02) = 0.283% Distance limit 5.50 A violated in 19 structures by 0.56 A, eliminated. Peak unassigned. Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 7.9, residual support = 238.7: HE2 LYS+ 34 - HN LYS+ 34 4.92 +/- 0.38 99.656% * 99.0233% (0.79 7.90 238.74) = 99.999% kept HD2 ARG+ 47 - HN LYS+ 34 14.48 +/- 0.94 0.182% * 0.2791% (0.88 0.02 0.02) = 0.001% HB2 PHE 91 - HN LYS+ 34 16.22 +/- 1.23 0.094% * 0.2772% (0.88 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 34 17.33 +/- 0.37 0.057% * 0.2508% (0.79 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 34 29.55 +/- 7.32 0.011% * 0.1696% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 1.09, residual support = 3.97: HB3 ASP- 30 - HN LYS+ 34 5.52 +/- 0.13 98.986% * 97.0927% (0.88 1.09 3.97) = 99.988% kept HB3 ASP- 63 - HN LYS+ 34 14.08 +/- 0.36 0.370% * 1.7893% (0.88 0.02 0.02) = 0.007% QB MET 96 - HN LYS+ 34 13.42 +/- 1.10 0.572% * 0.8040% (0.40 0.02 0.02) = 0.005% QB ASP- 15 - HN LYS+ 34 18.41 +/- 0.29 0.073% * 0.3141% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 4.56, residual support = 23.5: HE3 LYS+ 32 - HN LYS+ 33 5.92 +/- 0.20 29.745% * 70.9935% (0.55 6.90 43.56) = 52.774% kept QB ASN 29 - HN LYS+ 33 5.14 +/- 0.11 68.421% * 27.6153% (0.75 1.95 1.01) = 47.220% kept QE LYS+ 99 - HN LYS+ 33 15.22 +/- 3.61 0.439% * 0.2718% (0.72 0.02 0.02) = 0.003% HB3 ASP- 93 - HN LYS+ 33 11.67 +/- 1.51 0.670% * 0.0847% (0.22 0.02 0.02) = 0.001% QB MET 102 - HN LYS+ 33 17.54 +/- 3.57 0.116% * 0.2196% (0.58 0.02 0.02) = 0.001% HB3 ASP- 70 - HN LYS+ 33 15.37 +/- 0.34 0.097% * 0.2332% (0.62 0.02 0.02) = 0.001% HB3 HIS 80 - HN LYS+ 33 14.17 +/- 0.15 0.157% * 0.1048% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 33 12.94 +/- 0.20 0.271% * 0.0524% (0.14 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 33 17.20 +/- 0.17 0.049% * 0.2594% (0.69 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 33 18.24 +/- 0.56 0.035% * 0.1652% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1763 (2.62, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 7.63, residual support = 130.2: HE3 LYS+ 32 - HN LYS+ 32 4.52 +/- 0.34 70.285% * 59.3692% (0.57 8.57 162.82) = 78.767% kept QB ASN 29 - HN LYS+ 32 5.28 +/- 0.08 28.334% * 39.6944% (0.78 4.16 9.03) = 21.231% kept HB3 ASP- 93 - HN LYS+ 32 10.49 +/- 1.54 0.669% * 0.0570% (0.23 0.02 0.02) = 0.001% QE LYS+ 99 - HN LYS+ 32 15.99 +/- 3.30 0.091% * 0.1830% (0.75 0.02 0.02) = 0.000% HB3 ASP- 70 - HN LYS+ 32 13.47 +/- 0.33 0.101% * 0.1570% (0.64 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 32 12.29 +/- 0.19 0.177% * 0.0705% (0.29 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 32 11.60 +/- 0.15 0.252% * 0.0353% (0.14 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 32 15.99 +/- 0.16 0.037% * 0.1746% (0.71 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 32 18.94 +/- 3.34 0.027% * 0.1478% (0.60 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 32 16.74 +/- 0.52 0.028% * 0.1112% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1764 (0.65, 7.67, 117.33 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 3.8, residual support = 13.1: QD1 LEU 31 - HN LYS+ 33 5.21 +/- 0.76 51.661% * 66.7739% (0.83 4.57 18.73) = 68.765% kept QD1 ILE 48 - HN LYS+ 33 5.27 +/- 0.21 47.549% * 32.9522% (0.89 2.10 0.84) = 31.234% kept QG1 VAL 4 - HN LYS+ 33 11.79 +/- 0.25 0.376% * 0.1419% (0.40 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 33 13.01 +/- 0.30 0.211% * 0.0694% (0.20 0.02 0.02) = 0.000% QB ALA 24 - HN LYS+ 33 13.03 +/- 0.13 0.204% * 0.0626% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1765 (1.30, 7.67, 117.33 ppm): 11 chemical-shift based assignments, quality = 0.699, support = 3.98, residual support = 18.1: HB3 LEU 31 - HN LYS+ 33 5.43 +/- 0.23 76.836% * 85.4556% (0.72 4.11 18.73) = 96.774% kept HG12 ILE 48 - HN LYS+ 33 6.99 +/- 0.36 18.076% * 12.0477% (0.88 0.47 0.84) = 3.210% QG LYS+ 21 - HN LYS+ 33 12.53 +/- 0.40 0.529% * 0.4795% (0.83 0.02 0.02) = 0.004% HG13 ILE 79 - HN LYS+ 33 11.19 +/- 0.15 1.016% * 0.2329% (0.40 0.02 0.02) = 0.003% HG2 LYS+ 20 - HN LYS+ 33 9.90 +/- 0.15 2.123% * 0.0910% (0.16 0.02 0.02) = 0.003% QG LYS+ 99 - HN LYS+ 33 14.20 +/- 2.68 0.440% * 0.2329% (0.40 0.02 0.02) = 0.002% HB3 LYS+ 21 - HN LYS+ 33 13.86 +/- 0.40 0.285% * 0.3568% (0.62 0.02 0.02) = 0.001% QG LYS+ 92 - HN LYS+ 33 15.24 +/- 1.07 0.178% * 0.5149% (0.89 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 33 13.01 +/- 0.30 0.417% * 0.2127% (0.37 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 33 16.46 +/- 0.27 0.100% * 0.1811% (0.31 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 33 43.71 +/- 7.90 0.001% * 0.1950% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 8.76, residual support = 148.1: QD2 LEU 31 - HN LYS+ 32 4.20 +/- 0.27 100.000% *100.0000% (0.93 8.76 148.14) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (5.20, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.212, support = 0.02, residual support = 0.02: HA LEU 50 - HN LEU 31 11.90 +/- 0.14 99.969% * 88.1411% (0.21 0.02 0.02) = 99.996% kept HA LEU 50 - HN ARG+ 115 57.19 +/-12.86 0.031% * 11.8589% (0.03 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 6.40 A, eliminated. Peak unassigned. Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.677, support = 0.0199, residual support = 0.0199: HA2 GLY 25 - HN LEU 31 10.07 +/- 0.17 44.693% * 38.9909% (0.80 0.02 0.02) = 54.445% kept HA ALA 24 - HN LEU 31 9.74 +/- 0.16 54.692% * 26.4284% (0.54 0.02 0.02) = 45.160% kept HD3 PRO 17 - HN LEU 31 21.05 +/- 0.35 0.542% * 22.7219% (0.46 0.02 0.02) = 0.385% HA2 GLY 25 - HN ARG+ 115 52.03 +/-12.49 0.038% * 5.2460% (0.11 0.02 0.02) = 0.006% HA ALA 24 - HN ARG+ 115 53.88 +/-13.20 0.024% * 3.5558% (0.07 0.02 0.02) = 0.003% HD3 PRO 17 - HN ARG+ 115 56.12 +/-16.96 0.011% * 3.0571% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 3.32 A, eliminated. Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.943, support = 0.0192, residual support = 6.69: HD3 LYS+ 34 - HN ASP- 30 6.26 +/- 0.73 51.966% * 12.8280% (0.99 0.02 3.97) = 55.132% kept HD3 LYS+ 33 - HN ASP- 30 7.47 +/- 0.70 19.568% * 12.8280% (0.99 0.02 17.79) = 20.761% kept HG2 LYS+ 34 - HN ASP- 30 7.22 +/- 0.28 19.590% * 12.4904% (0.96 0.02 3.97) = 20.237% kept HB VAL 73 - HN ASP- 30 10.43 +/- 0.29 2.128% * 12.6863% (0.98 0.02 0.02) = 2.232% QD LYS+ 66 - HN ASP- 30 9.55 +/- 0.26 3.615% * 1.7516% (0.13 0.02 0.02) = 0.524% HB2 ARG+ 47 - HN ASP- 30 13.96 +/- 0.52 0.375% * 10.8105% (0.83 0.02 0.02) = 0.335% HB2 LEU 7 - HN ASP- 30 11.97 +/- 0.22 0.926% * 3.5985% (0.28 0.02 0.02) = 0.276% HB3 LEU 37 - HN ASP- 30 13.49 +/- 0.87 0.494% * 3.9947% (0.31 0.02 0.02) = 0.163% HG LEU 7 - HN ASP- 30 11.92 +/- 0.53 0.982% * 1.9970% (0.15 0.02 0.02) = 0.162% QD LYS+ 92 - HN ASP- 30 16.00 +/- 1.33 0.185% * 8.8903% (0.68 0.02 0.02) = 0.136% HB3 LYS+ 58 - HN ASP- 30 15.86 +/- 0.27 0.171% * 2.9427% (0.23 0.02 0.02) = 0.042% QD LYS+ 120 - HN ASP- 30 58.41 +/-12.41 0.000% * 8.3726% (0.64 0.02 0.02) = 0.000% QD LYS+ 119 - HN ASP- 30 55.54 +/-11.51 0.000% * 6.8094% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.07 A, eliminated. Peak unassigned. Peak 1770 (0.62, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 0.196, residual support = 0.183: QD1 LEU 35 - HN ASP- 30 7.21 +/- 0.26 15.600% * 75.8710% (0.52 0.24 0.22) = 81.277% kept QD2 LEU 68 - HN ASP- 30 5.43 +/- 0.25 81.684% * 3.0327% (0.25 0.02 0.02) = 17.011% kept QB ALA 24 - HN ASP- 30 10.74 +/- 0.13 1.384% * 11.2272% (0.92 0.02 0.02) = 1.067% QG1 VAL 4 - HN ASP- 30 11.08 +/- 0.19 1.147% * 7.8678% (0.64 0.02 0.02) = 0.620% QG2 THR 10 - HN ASP- 30 15.04 +/- 0.34 0.184% * 2.0013% (0.16 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 2 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.973, support = 0.0195, residual support = 20.0: HB3 ASP- 44 - HN MET 46 5.59 +/- 0.15 94.914% * 42.8572% (1.00 0.02 20.51) = 97.490% kept HB2 ASP- 90 - HN MET 46 11.01 +/- 1.41 2.277% * 37.2583% (0.87 0.02 0.02) = 2.033% QB MET 96 - HN MET 46 10.80 +/- 1.33 2.616% * 6.6274% (0.15 0.02 0.02) = 0.416% QG MET 18 - HN MET 46 15.74 +/- 0.27 0.192% * 13.2572% (0.31 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 13 structures by 0.12 A, eliminated. Peak unassigned. Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 3.53, residual support = 20.5: HB2 ASP- 44 - HN MET 46 5.33 +/- 0.22 68.437% * 98.3235% (0.57 3.53 20.51) = 99.919% kept HB2 ASP- 93 - HN MET 46 6.89 +/- 2.14 31.510% * 0.1724% (0.18 0.02 0.02) = 0.081% QB ASP- 105 - HN MET 46 23.43 +/- 5.56 0.042% * 0.2455% (0.25 0.02 0.02) = 0.000% HB2 ASP- 75 - HN MET 46 23.45 +/- 0.47 0.009% * 0.8539% (0.87 0.02 0.02) = 0.000% QB ASP- 112 - HN MET 46 39.31 +/- 7.41 0.002% * 0.4047% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.02 A, kept. Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 1.5, residual support = 19.6: HE2 LYS+ 32 - HN MET 46 3.90 +/- 1.00 89.049% * 14.8971% (0.92 0.75 5.31) = 79.143% kept HD3 ARG+ 47 - HN MET 46 7.39 +/- 0.90 4.132% * 84.1717% (0.90 4.36 74.24) = 20.751% kept HB3 PHE 91 - HN MET 46 7.91 +/- 1.65 6.700% * 0.2610% (0.61 0.02 0.02) = 0.104% HB2 TYR 100 - HN MET 46 17.36 +/- 4.28 0.111% * 0.2436% (0.57 0.02 0.02) = 0.002% HB2 ASP- 52 - HN MET 46 20.43 +/- 0.17 0.008% * 0.4265% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1774 (3.04, 9.06, 127.03 ppm): 3 chemical-shift based assignments, quality = 0.226, support = 0.0193, residual support = 0.0193: HE2 LYS+ 58 - HN ARG+ 47 17.24 +/- 0.53 31.713% * 40.4213% (0.32 0.02 0.02) = 48.609% kept HE2 LYS+ 34 - HN ARG+ 47 15.21 +/- 0.51 66.073% * 19.1574% (0.15 0.02 0.02) = 47.998% kept HB2 TYR 107 - HN ARG+ 47 34.24 +/- 8.04 2.214% * 40.4213% (0.32 0.02 0.02) = 3.393% Distance limit 5.50 A violated in 20 structures by 8.74 A, eliminated. Peak unassigned. Peak 1775 (1.79, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.0194, residual support = 0.0194: HB2 LEU 61 - HN SER 45 12.75 +/- 0.38 79.604% * 19.9036% (0.63 0.02 0.02) = 75.061% kept HD2 LYS+ 20 - HN SER 45 17.58 +/- 0.38 11.747% * 25.1344% (0.79 0.02 0.02) = 13.988% kept HB3 LYS+ 66 - HN SER 45 19.38 +/- 0.54 6.504% * 25.9863% (0.82 0.02 0.02) = 8.007% kept QB GLU- 3 - HN SER 45 23.31 +/- 0.44 2.145% * 28.9757% (0.91 0.02 0.02) = 2.945% Distance limit 5.50 A violated in 20 structures by 6.82 A, eliminated. Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.401, support = 4.17, residual support = 20.5: HB3 MET 46 - HN ASP- 44 5.08 +/- 0.52 95.887% * 98.3935% (0.40 4.17 20.51) = 99.987% kept HB2 LEU 35 - HN ASP- 44 9.67 +/- 0.54 2.673% * 0.3268% (0.28 0.02 0.02) = 0.009% HG LEU 35 - HN ASP- 44 11.37 +/- 0.43 0.948% * 0.3268% (0.28 0.02 0.02) = 0.003% HB2 LEU 61 - HN ASP- 44 13.25 +/- 0.25 0.352% * 0.1125% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 44 17.08 +/- 0.56 0.080% * 0.2027% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 44 18.60 +/- 0.34 0.044% * 0.2250% (0.19 0.02 0.02) = 0.000% QB GLU- 3 - HN ASP- 44 22.40 +/- 0.46 0.015% * 0.4127% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.11 A, kept. Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 6.24, residual support = 47.0: HB2 ASP- 44 - HN SER 45 3.52 +/- 0.30 96.859% * 99.4082% (0.79 6.24 47.02) = 99.988% kept HB2 ASP- 93 - HN SER 45 8.00 +/- 2.12 3.139% * 0.3543% (0.88 0.02 0.02) = 0.012% HB3 PHE 51 - HN SER 45 20.94 +/- 0.30 0.002% * 0.2375% (0.59 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1778 (2.55, 8.90, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 3.99, residual support = 74.2: HB3 ASP- 44 - HN VAL 43 4.52 +/- 0.30 99.401% * 99.1814% (0.46 3.99 74.25) = 99.998% kept QB MET 96 - HN VAL 43 11.81 +/- 1.40 0.520% * 0.2234% (0.21 0.02 0.02) = 0.001% HB2 ASP- 90 - HN VAL 43 15.75 +/- 1.54 0.080% * 0.5952% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.545, support = 3.02, residual support = 21.6: HB3 GLU- 36 - HN VAL 43 3.77 +/- 0.46 79.544% * 54.3293% (0.56 3.04 21.16) = 85.777% kept HB2 MET 46 - HN VAL 43 5.29 +/- 0.86 15.986% * 44.7303% (0.48 2.89 24.59) = 14.193% kept HB2 LYS+ 33 - HN VAL 43 6.33 +/- 0.79 4.449% * 0.3298% (0.51 0.02 5.80) = 0.029% HG3 PRO 23 - HN VAL 43 16.88 +/- 0.47 0.011% * 0.3572% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN VAL 43 17.79 +/- 0.27 0.008% * 0.0795% (0.12 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 43 22.64 +/- 0.52 0.002% * 0.1739% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1780 (1.97, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.826, support = 3.19, residual support = 9.71: HB2 MET 46 - HN THR 42 5.39 +/- 0.91 70.566% * 28.1978% (0.77 2.01 1.08) = 50.423% kept HB3 GLU- 36 - HN THR 42 6.48 +/- 0.22 27.566% * 70.9517% (0.89 4.39 18.49) = 49.563% kept HB2 LYS+ 33 - HN THR 42 10.42 +/- 0.64 1.789% * 0.2982% (0.82 0.02 0.02) = 0.014% HG3 PRO 23 - HN THR 42 20.38 +/- 0.36 0.028% * 0.3231% (0.89 0.02 0.02) = 0.000% HG2 PRO 17 - HN THR 42 21.84 +/- 0.36 0.019% * 0.1573% (0.43 0.02 0.02) = 0.000% HB2 LEU 71 - HN THR 42 19.98 +/- 0.36 0.032% * 0.0719% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.06 A, kept. Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.396, support = 0.02, residual support = 18.5: HG2 GLU- 36 - HN THR 42 5.99 +/- 0.31 99.904% * 26.8664% (0.40 0.02 18.49) = 99.878% kept HB2 TYR 5 - HN THR 42 21.94 +/- 0.38 0.043% * 59.7922% (0.88 0.02 0.02) = 0.096% HB3 PHE 51 - HN THR 42 21.18 +/- 0.29 0.053% * 13.3414% (0.20 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 17 structures by 0.51 A, eliminated. Peak unassigned. Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 4.71, residual support = 41.5: HG2 GLU- 36 - HN THR 41 5.18 +/- 0.45 94.949% * 99.1931% (0.84 4.71 41.53) = 99.981% kept QB ASN 88 - HN THR 41 8.66 +/- 0.39 5.006% * 0.3487% (0.70 0.02 0.02) = 0.019% HB2 ASP- 6 - HN THR 41 21.44 +/- 0.36 0.021% * 0.3313% (0.66 0.02 0.02) = 0.000% HB2 TYR 5 - HN THR 41 20.94 +/- 0.23 0.024% * 0.1269% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 0.02, residual support = 0.02: HG3 MET 26 - HN THR 41 16.99 +/- 0.42 90.973% * 48.3894% (0.55 0.02 0.02) = 90.430% kept HB3 ASP- 55 - HN THR 41 25.06 +/- 0.71 9.027% * 51.6106% (0.59 0.02 0.02) = 9.570% kept Distance limit 5.50 A violated in 20 structures by 11.22 A, eliminated. Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.221, support = 6.05, residual support = 34.2: HB3 LEU 35 - HN VAL 38 5.14 +/- 0.19 94.208% * 92.3481% (0.22 6.05 34.21) = 99.953% kept HB2 LYS+ 20 - HN VAL 38 8.98 +/- 0.25 3.374% * 0.7427% (0.54 0.02 0.02) = 0.029% HB3 LEU 7 - HN VAL 38 13.13 +/- 0.36 0.344% * 1.2246% (0.89 0.02 0.02) = 0.005% QG2 THR 10 - HN VAL 38 10.67 +/- 0.28 1.210% * 0.3181% (0.23 0.02 0.02) = 0.004% HB3 LEU 28 - HN VAL 38 13.24 +/- 0.62 0.347% * 0.7427% (0.54 0.02 0.02) = 0.003% HG3 ARG+ 47 - HN VAL 38 14.17 +/- 0.40 0.219% * 1.1304% (0.82 0.02 0.02) = 0.003% HG LEU 28 - HN VAL 38 14.18 +/- 0.88 0.232% * 0.8892% (0.64 0.02 0.02) = 0.002% QG LYS+ 109 - HN VAL 38 29.74 +/- 9.87 0.030% * 1.1304% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 38 19.14 +/- 0.35 0.036% * 0.8630% (0.63 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 38 52.95 +/-12.18 0.000% * 0.3054% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 38 56.19 +/-12.98 0.000% * 0.3054% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 6.49, residual support = 28.9: HA LEU 35 - HN VAL 39 3.94 +/- 0.24 99.927% * 98.8585% (0.95 6.49 28.86) = 100.000% kept HB THR 62 - HN VAL 39 16.16 +/- 1.18 0.023% * 0.3158% (0.99 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 39 16.82 +/- 0.21 0.017% * 0.1185% (0.37 0.02 0.02) = 0.000% HA MET 26 - HN VAL 39 17.06 +/- 0.13 0.016% * 0.0487% (0.15 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 39 20.61 +/- 0.30 0.005% * 0.1416% (0.44 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 39 34.67 +/-10.85 0.003% * 0.2043% (0.64 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 39 19.38 +/- 1.22 0.008% * 0.0487% (0.15 0.02 0.02) = 0.000% HA THR 111 - HN VAL 39 39.24 +/-11.15 0.001% * 0.2638% (0.82 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.353, support = 2.47, residual support = 23.9: QB ALA 81 - HN ILE 48 5.49 +/- 0.08 81.008% * 30.4206% (0.31 2.39 28.69) = 82.399% kept HB3 LEU 50 - HN ILE 48 8.15 +/- 0.12 7.591% * 68.6274% (0.57 2.89 1.34) = 17.420% kept QD2 LEU 71 - HN ILE 48 8.39 +/- 0.43 6.716% * 0.4751% (0.57 0.02 0.02) = 0.107% QG2 THR 10 - HN ILE 48 8.85 +/- 0.25 4.685% * 0.4768% (0.57 0.02 0.02) = 0.075% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.60, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 6.06, residual support = 111.1: HB3 HIS 80 - HN GLN 49 4.71 +/- 0.11 98.132% * 97.9500% (0.84 6.06 111.07) = 99.995% kept HB3 ASP- 93 - HN GLN 49 11.89 +/- 1.47 0.543% * 0.3013% (0.79 0.02 0.02) = 0.002% QB ASN 29 - HN GLN 49 11.81 +/- 0.29 0.402% * 0.3235% (0.84 0.02 0.02) = 0.001% HB3 TYR 5 - HN GLN 49 12.45 +/- 0.25 0.291% * 0.2478% (0.65 0.02 0.02) = 0.001% HB3 ASP- 6 - HN GLN 49 14.33 +/- 0.31 0.125% * 0.3412% (0.89 0.02 0.02) = 0.000% QG MET 18 - HN GLN 49 12.33 +/- 0.31 0.310% * 0.0899% (0.23 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLN 49 15.53 +/- 0.21 0.077% * 0.3575% (0.93 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLN 49 21.27 +/- 3.37 0.018% * 0.3330% (0.87 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLN 49 14.85 +/- 0.29 0.102% * 0.0557% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 1.14, residual support = 12.2: HE3 LYS+ 32 - HN ILE 48 5.00 +/- 0.48 99.780% * 93.0604% (0.47 1.14 12.17) = 99.997% kept HB3 ASP- 70 - HN ILE 48 15.11 +/- 0.46 0.150% * 1.4859% (0.42 0.02 0.02) = 0.002% QB MET 102 - HN ILE 48 22.45 +/- 3.56 0.025% * 1.5638% (0.45 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ILE 48 19.14 +/- 0.31 0.037% * 0.5689% (0.16 0.02 0.02) = 0.000% QB ASP- 105 - HN ILE 48 27.84 +/- 5.12 0.008% * 1.8351% (0.52 0.02 0.02) = 0.000% QB ASP- 112 - HN ILE 48 42.70 +/- 8.33 0.001% * 1.4859% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1789 (1.84, 9.38, 126.12 ppm): 11 chemical-shift based assignments, quality = 0.837, support = 5.34, residual support = 63.7: HB2 LEU 50 - HN GLN 49 6.43 +/- 0.06 22.113% * 71.8381% (0.84 6.04 74.32) = 85.410% kept HB VAL 82 - HN GLN 49 7.64 +/- 0.24 7.938% * 19.1293% (0.82 1.66 2.95) = 8.164% kept QB LYS+ 32 - HN GLN 49 6.97 +/- 0.33 14.144% * 8.0857% (0.82 0.70 0.02) = 6.149% kept HG LEU 35 - HN GLN 49 6.98 +/- 0.88 17.112% * 0.0996% (0.35 0.02 0.02) = 0.092% QB GLU- 60 - HN GLN 49 6.59 +/- 0.46 20.413% * 0.0662% (0.23 0.02 7.13) = 0.073% HB2 LEU 35 - HN GLN 49 7.57 +/- 0.25 8.376% * 0.0996% (0.35 0.02 0.02) = 0.045% HG2 LYS+ 32 - HN GLN 49 9.45 +/- 0.51 2.505% * 0.2125% (0.75 0.02 0.02) = 0.029% HB2 LYS+ 58 - HN GLN 49 8.73 +/- 0.34 3.619% * 0.1292% (0.46 0.02 0.02) = 0.025% HB3 MET 46 - HN GLN 49 8.93 +/- 0.73 3.499% * 0.0591% (0.21 0.02 0.02) = 0.011% HG3 PRO 17 - HN GLN 49 14.14 +/- 0.60 0.205% * 0.2217% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN GLN 49 16.59 +/- 0.27 0.075% * 0.0591% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 17 structures by 0.23 A, kept and volume modified. Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.723, support = 6.72, residual support = 46.6: HB3 LEU 50 - HN GLN 49 5.25 +/- 0.06 28.526% * 70.1345% (0.92 7.47 74.32) = 53.721% kept QB ALA 81 - HN GLN 49 4.66 +/- 0.14 58.362% * 29.4894% (0.49 5.85 14.46) = 46.213% kept QG2 THR 10 - HN GLN 49 6.16 +/- 0.33 11.651% * 0.1884% (0.92 0.02 0.02) = 0.059% QD2 LEU 71 - HN GLN 49 8.64 +/- 0.27 1.461% * 0.1877% (0.92 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1791 (0.14, 9.38, 126.12 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 0.02, residual support = 43.1: QD2 LEU 57 - HN GLN 49 5.47 +/- 0.40 100.000% *100.0000% (0.61 0.02 43.12) = 100.000% kept Distance limit 5.50 A violated in 13 structures by 0.14 A, eliminated. Peak unassigned. Peak 1793 (1.27, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.314, support = 7.8, residual support = 78.1: HB3 LYS+ 58 - HN LEU 50 2.98 +/- 0.26 90.085% * 20.0940% (0.17 8.02 46.81) = 74.518% kept HG LEU 50 - HN LEU 50 4.53 +/- 0.02 7.975% * 77.5896% (0.73 7.18 169.65) = 25.472% kept HG13 ILE 79 - HN LEU 50 6.65 +/- 0.23 0.778% * 0.1794% (0.61 0.02 8.00) = 0.006% HB3 LEU 61 - HN LEU 50 6.85 +/- 0.38 0.693% * 0.0764% (0.26 0.02 6.92) = 0.002% QG2 THR 10 - HN LEU 50 7.89 +/- 0.27 0.291% * 0.1093% (0.37 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 50 9.47 +/- 0.53 0.099% * 0.1872% (0.64 0.02 0.02) = 0.001% HB3 LEU 31 - HN LEU 50 10.85 +/- 0.30 0.042% * 0.1005% (0.34 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 104 12.56 +/- 1.45 0.025% * 0.1519% (0.52 0.02 0.02) = 0.000% QG LYS+ 21 - HN LEU 50 14.70 +/- 0.23 0.007% * 0.0692% (0.23 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 50 22.67 +/- 2.37 0.001% * 0.1794% (0.61 0.02 0.02) = 0.000% HG LEU 31 - HN ASP- 104 26.48 +/- 4.59 0.000% * 0.1584% (0.54 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 104 25.65 +/- 4.42 0.000% * 0.0850% (0.29 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 110 16.98 +/- 1.05 0.003% * 0.0096% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 28.46 +/- 5.28 0.000% * 0.0925% (0.31 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 104 28.00 +/- 5.56 0.000% * 0.0585% (0.20 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 104 31.42 +/- 5.01 0.000% * 0.1519% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 104 31.68 +/- 2.15 0.000% * 0.1645% (0.56 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 104 34.61 +/- 4.70 0.000% * 0.1831% (0.62 0.02 0.02) = 0.000% HB3 LEU 61 - HN ASP- 104 29.45 +/- 3.50 0.000% * 0.0647% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 35.71 +/- 4.42 0.000% * 0.0424% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 50 51.16 +/-10.20 0.000% * 0.1944% (0.66 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 110 27.91 +/- 2.25 0.000% * 0.0089% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 110 36.42 +/-10.46 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.51 +/- 9.52 0.000% * 0.0054% (0.02 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 110 39.35 +/- 8.70 0.000% * 0.0093% (0.03 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 110 38.70 +/- 8.42 0.000% * 0.0050% (0.02 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 110 43.29 +/- 9.78 0.000% * 0.0089% (0.03 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 110 46.82 +/- 9.51 0.000% * 0.0107% (0.04 0.02 0.02) = 0.000% HB3 LEU 61 - HN ARG+ 110 43.91 +/- 7.18 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 48.68 +/- 8.87 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1794 (1.39, 8.38, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.668, support = 8.02, residual support = 46.8: HB3 LYS+ 58 - HN LEU 50 2.98 +/- 0.26 94.159% * 98.0007% (0.67 8.02 46.81) = 99.997% kept HG2 LYS+ 58 - HN LEU 50 5.16 +/- 0.56 5.254% * 0.0429% (0.12 0.02 46.81) = 0.002% HG LEU 28 - HN LEU 50 8.56 +/- 0.83 0.214% * 0.0949% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 50 7.89 +/- 0.27 0.308% * 0.0547% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LEU 50 11.49 +/- 0.32 0.032% * 0.2758% (0.75 0.02 0.02) = 0.000% QB ALA 65 - HN LEU 50 13.21 +/- 0.22 0.014% * 0.1688% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LEU 50 12.74 +/- 0.30 0.017% * 0.0694% (0.19 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 104 21.02 +/- 1.98 0.001% * 0.1429% (0.39 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 104 26.78 +/- 3.65 0.000% * 0.0804% (0.22 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 28.46 +/- 5.28 0.000% * 0.0463% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 35.71 +/- 4.42 0.000% * 0.2069% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASP- 104 37.53 +/- 4.89 0.000% * 0.2335% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 104 29.58 +/- 3.49 0.000% * 0.0587% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HN ARG+ 110 27.15 +/- 3.32 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 104 42.08 +/- 5.12 0.000% * 0.1968% (0.54 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 104 37.86 +/- 4.48 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 50 60.87 +/-13.64 0.000% * 0.2325% (0.64 0.02 0.02) = 0.000% QB ALA 65 - HN ARG+ 110 34.20 +/- 4.42 0.000% * 0.0083% (0.02 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.51 +/- 9.52 0.000% * 0.0027% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ARG+ 110 48.80 +/-10.09 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 110 41.08 +/- 7.07 0.000% * 0.0047% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 48.68 +/- 8.87 0.000% * 0.0121% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ARG+ 110 43.79 +/- 7.03 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ARG+ 110 50.43 +/- 9.19 0.000% * 0.0021% (0.01 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1795 (9.78, 9.78, 127.35 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.35) kept Peak 1796 (9.43, 9.78, 127.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1797 (8.79, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.24, support = 8.3, residual support = 51.7: T HN ARG+ 78 - HN PHE 51 2.30 +/- 0.09 100.000% *100.0000% (0.24 8.30 51.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1798 (8.36, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.157, support = 7.5, residual support = 109.1: HN LEU 50 - HN PHE 51 4.45 +/- 0.05 99.548% * 97.4519% (0.16 7.50 109.15) = 99.998% kept HN THR 11 - HN PHE 51 11.59 +/- 0.18 0.322% * 0.4642% (0.28 0.02 0.02) = 0.002% HN VAL 4 - HN PHE 51 16.48 +/- 0.24 0.039% * 0.3982% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HN PHE 51 15.58 +/- 0.18 0.055% * 0.1147% (0.07 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 18.66 +/- 0.97 0.020% * 0.2822% (0.17 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 19.42 +/- 0.18 0.015% * 0.2176% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - HN PHE 51 35.31 +/- 4.97 0.001% * 0.5595% (0.34 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 37.54 +/- 6.05 0.000% * 0.2822% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 30.35 +/- 2.72 0.001% * 0.1147% (0.07 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 51.47 +/-11.52 0.000% * 0.1147% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.22, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.184, support = 6.21, residual support = 43.9: T HN ASP- 52 - HN PHE 51 4.44 +/- 0.01 99.939% * 98.4261% (0.18 6.21 43.89) = 100.000% kept HN ASP- 93 - HN PHE 51 18.85 +/- 0.78 0.018% * 0.5818% (0.34 0.02 0.02) = 0.000% HN ASP- 90 - HN PHE 51 17.32 +/- 2.15 0.043% * 0.1193% (0.07 0.02 0.02) = 0.000% HN THR 111 - HN PHE 51 48.96 +/-10.36 0.000% * 0.4827% (0.28 0.02 0.02) = 0.000% HN ARG+ 115 - HN PHE 51 58.14 +/-13.54 0.000% * 0.3900% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1800 (6.96, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.157, support = 8.01, residual support = 19.7: QD TYR 77 - HN PHE 51 2.88 +/- 0.16 99.932% * 99.8285% (0.16 8.01 19.68) = 100.000% kept QD TYR 22 - HN PHE 51 9.79 +/- 0.20 0.068% * 0.1715% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1801 (6.71, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 7.46, residual support = 160.2: QD PHE 51 - HN PHE 51 3.37 +/- 0.19 99.827% * 99.5907% (0.20 7.46 160.19) = 99.999% kept QD TYR 5 - HN PHE 51 9.81 +/- 0.15 0.173% * 0.4093% (0.30 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1802 (5.22, 9.78, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 7.21, residual support = 109.1: O HA LEU 50 - HN PHE 51 2.21 +/- 0.01 99.986% * 99.8108% (0.33 7.21 109.15) = 100.000% kept HA ALA 81 - HN PHE 51 9.92 +/- 0.19 0.012% * 0.1313% (0.16 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 14.08 +/- 0.15 0.002% * 0.0579% (0.07 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.85, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.349, support = 1.4, residual support = 18.0: HA ILE 79 - HN PHE 51 3.98 +/- 0.18 99.039% * 96.1294% (0.35 1.40 17.98) = 99.988% kept HA ASP- 54 - HN PHE 51 9.80 +/- 0.08 0.464% * 1.2724% (0.32 0.02 0.02) = 0.006% HA THR 10 - HN PHE 51 9.98 +/- 0.18 0.411% * 1.1956% (0.30 0.02 0.02) = 0.005% HA ASN 12 - HN PHE 51 13.53 +/- 0.24 0.067% * 0.5667% (0.14 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.51 +/- 0.16 0.020% * 0.8360% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1804 (5.13, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 7.05, residual support = 160.2: O HA PHE 51 - HN PHE 51 2.93 +/- 0.00 99.358% * 99.4324% (0.28 7.05 160.19) = 99.999% kept HA LEU 7 - HN PHE 51 6.87 +/- 0.16 0.608% * 0.0879% (0.09 0.02 0.02) = 0.001% HA THR 11 - HN PHE 51 11.36 +/- 0.19 0.029% * 0.2943% (0.29 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 15.32 +/- 0.11 0.005% * 0.1854% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1805 (3.41, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.131, support = 4.35, residual support = 147.6: HA LEU 57 - HN PHE 51 5.31 +/- 0.05 100.000% *100.0000% (0.13 4.35 147.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1806 (3.31, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.323, support = 3.25, residual support = 19.7: QB TYR 77 - HN PHE 51 3.48 +/- 0.09 95.427% * 98.5917% (0.32 3.25 19.68) = 99.974% kept HB2 HIS 80 - HN PHE 51 5.85 +/- 0.15 4.344% * 0.5493% (0.29 0.02 19.65) = 0.025% HD2 ARG+ 74 - HN PHE 51 11.84 +/- 0.64 0.065% * 0.6347% (0.34 0.02 0.02) = 0.000% HA ARG+ 74 - HN PHE 51 10.09 +/- 0.29 0.163% * 0.2243% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1807 (2.96, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.267, support = 7.19, residual support = 160.2: O HB2 PHE 51 - HN PHE 51 2.38 +/- 0.03 99.869% * 98.3747% (0.27 7.19 160.19) = 100.000% kept HE3 LYS+ 58 - HN PHE 51 7.56 +/- 0.37 0.103% * 0.1884% (0.18 0.02 76.10) = 0.000% HB2 ASP- 55 - HN PHE 51 9.77 +/- 0.09 0.021% * 0.3549% (0.35 0.02 5.53) = 0.000% HG2 MET 26 - HN PHE 51 14.12 +/- 0.52 0.002% * 0.3387% (0.33 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 15.44 +/- 0.74 0.001% * 0.1884% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN PHE 51 14.16 +/- 0.86 0.002% * 0.0797% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 19.76 +/- 0.47 0.000% * 0.1884% (0.18 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 43.10 +/- 8.28 0.000% * 0.2867% (0.28 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1808 (2.71, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.347, support = 7.05, residual support = 160.2: O HB3 PHE 51 - HN PHE 51 3.49 +/- 0.06 99.748% * 99.6424% (0.35 7.05 160.19) = 100.000% kept HB2 TYR 5 - HN PHE 51 9.51 +/- 0.20 0.245% * 0.0711% (0.09 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 18.59 +/- 1.31 0.005% * 0.2072% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 21.30 +/- 0.24 0.002% * 0.0793% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1809 (1.79, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.244, support = 0.0193, residual support = 0.0193: HB2 LEU 61 - HN PHE 51 9.52 +/- 0.33 86.121% * 19.9036% (0.24 0.02 0.02) = 82.413% kept HD2 LYS+ 20 - HN PHE 51 14.38 +/- 0.29 7.370% * 25.1344% (0.30 0.02 0.02) = 8.907% kept QB GLU- 3 - HN PHE 51 16.04 +/- 0.19 3.815% * 28.9757% (0.35 0.02 0.02) = 5.314% kept HB3 LYS+ 66 - HN PHE 51 17.01 +/- 0.14 2.694% * 25.9863% (0.31 0.02 0.02) = 3.366% Distance limit 5.50 A violated in 20 structures by 3.83 A, eliminated. Peak unassigned. Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.212, support = 4.77, residual support = 18.0: QD1 ILE 79 - HN PHE 51 3.81 +/- 0.14 84.505% * 97.6990% (0.21 4.77 17.98) = 99.935% kept QG2 VAL 73 - HN PHE 51 5.77 +/- 0.09 7.172% * 0.3825% (0.20 0.02 0.02) = 0.033% QG2 ILE 48 - HN PHE 51 6.54 +/- 0.11 3.374% * 0.3288% (0.17 0.02 0.02) = 0.013% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 2.605% * 0.2541% (0.13 0.02 0.02) = 0.008% QD1 LEU 57 - HN PHE 51 7.45 +/- 0.28 1.569% * 0.4097% (0.21 0.02 147.57) = 0.008% QD2 LEU 35 - HN PHE 51 9.15 +/- 0.46 0.463% * 0.3825% (0.20 0.02 0.02) = 0.002% QG1 VAL 82 - HN PHE 51 9.94 +/- 0.38 0.285% * 0.1337% (0.07 0.02 0.02) = 0.000% QG2 VAL 4 - HN PHE 51 14.61 +/- 0.26 0.027% * 0.4097% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1811 (0.86, 9.78, 127.35 ppm): 13 chemical-shift based assignments, quality = 0.331, support = 8.27, residual support = 109.1: QD1 LEU 50 - HN PHE 51 4.08 +/- 0.07 81.169% * 98.2059% (0.33 8.28 109.15) = 99.967% kept QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 3.785% * 0.1902% (0.26 0.02 0.02) = 0.009% QG2 ILE 79 - HN PHE 51 5.98 +/- 0.14 8.320% * 0.0774% (0.11 0.02 17.98) = 0.008% QD1 LEU 7 - HN PHE 51 7.14 +/- 0.60 3.331% * 0.1917% (0.27 0.02 0.02) = 0.008% QD1 ILE 9 - HN PHE 51 7.70 +/- 0.19 1.833% * 0.1822% (0.25 0.02 0.02) = 0.004% QD1 LEU 68 - HN PHE 51 9.15 +/- 0.44 0.671% * 0.2373% (0.33 0.02 0.02) = 0.002% QG2 ILE 9 - HN PHE 51 9.32 +/- 0.20 0.580% * 0.1522% (0.21 0.02 0.02) = 0.001% QG2 VAL 39 - HN PHE 51 13.20 +/- 0.33 0.073% * 0.1421% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 15.25 +/- 0.75 0.031% * 0.2459% (0.34 0.02 0.02) = 0.000% QG2 VAL 84 - HN PHE 51 12.77 +/- 0.15 0.087% * 0.0856% (0.12 0.02 0.02) = 0.000% QG1 VAL 84 - HN PHE 51 15.15 +/- 0.18 0.031% * 0.1623% (0.23 0.02 0.02) = 0.000% HG LEU 71 - HN PHE 51 12.77 +/- 0.14 0.087% * 0.0497% (0.07 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 47.65 +/-10.78 0.000% * 0.0774% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1812 (1.25, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.196, support = 8.75, residual support = 108.1: HG LEU 50 - HN PHE 51 2.65 +/- 0.09 94.425% * 77.6814% (0.20 8.84 109.15) = 99.067% kept HB3 LYS+ 58 - HN PHE 51 4.67 +/- 0.08 3.226% * 21.3598% (0.06 8.74 76.10) = 0.931% HG13 ILE 79 - HN PHE 51 5.08 +/- 0.19 1.955% * 0.0420% (0.05 0.02 17.98) = 0.001% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 0.332% * 0.1691% (0.19 0.02 0.02) = 0.001% HB3 LEU 61 - HN PHE 51 10.29 +/- 0.32 0.029% * 0.3078% (0.35 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 51 10.11 +/- 0.60 0.033% * 0.2374% (0.27 0.02 0.02) = 0.000% QG2 THR 85 - HN PHE 51 18.11 +/- 0.45 0.001% * 0.1059% (0.12 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 25.19 +/- 2.49 0.000% * 0.0420% (0.05 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 51.16 +/-11.51 0.000% * 0.0544% (0.06 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1813 (1.37, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.262, support = 8.73, residual support = 76.0: HB3 LYS+ 58 - HN PHE 51 4.67 +/- 0.08 71.952% * 98.5884% (0.26 8.74 76.10) = 99.922% kept HB3 LEU 7 - HN PHE 51 5.91 +/- 0.18 17.812% * 0.2612% (0.30 0.02 0.02) = 0.066% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 7.494% * 0.0734% (0.09 0.02 0.02) = 0.008% HG LEU 28 - HN PHE 51 11.12 +/- 0.58 0.418% * 0.2905% (0.34 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN PHE 51 9.10 +/- 0.30 1.354% * 0.0527% (0.06 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN PHE 51 11.63 +/- 0.62 0.317% * 0.1948% (0.23 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN PHE 51 10.96 +/- 0.21 0.434% * 0.0929% (0.11 0.02 0.02) = 0.001% HB3 LEU 28 - HN PHE 51 12.36 +/- 0.59 0.220% * 0.0929% (0.11 0.02 0.02) = 0.000% QG LYS+ 109 - HN PHE 51 40.89 +/- 8.71 0.000% * 0.1948% (0.23 0.02 0.02) = 0.000% QG LYS+ 119 - HN PHE 51 60.71 +/-15.12 0.000% * 0.1584% (0.18 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.24, support = 7.21, residual support = 109.1: HB3 LEU 50 - HN PHE 51 4.40 +/- 0.03 91.263% * 98.8619% (0.24 7.21 109.15) = 99.963% kept QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 6.613% * 0.3863% (0.34 0.02 0.02) = 0.028% QB ALA 81 - HN PHE 51 8.81 +/- 0.21 1.433% * 0.3985% (0.35 0.02 0.02) = 0.006% QD2 LEU 71 - HN PHE 51 10.15 +/- 0.17 0.608% * 0.2743% (0.24 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN PHE 51 14.62 +/- 1.37 0.083% * 0.0790% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (0.87, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 3.26, residual support = 7.48: QD1 LEU 50 - HN ASP- 52 5.46 +/- 0.10 89.434% * 96.6915% (0.98 3.26 7.48) = 99.946% kept QG2 THR 10 - HN ASP- 52 8.80 +/- 0.27 5.227% * 0.4717% (0.78 0.02 0.02) = 0.028% QD1 LEU 7 - HN ASP- 52 10.20 +/- 0.46 2.214% * 0.5935% (0.98 0.02 0.02) = 0.015% QD1 ILE 9 - HN ASP- 52 11.08 +/- 0.20 1.292% * 0.2489% (0.41 0.02 0.02) = 0.004% QD1 LEU 68 - HN ASP- 52 12.16 +/- 0.44 0.749% * 0.4159% (0.69 0.02 0.02) = 0.004% QG2 ILE 9 - HN ASP- 52 12.59 +/- 0.22 0.601% * 0.1869% (0.31 0.02 0.02) = 0.001% QG2 VAL 38 - HN ASP- 52 14.85 +/- 0.35 0.224% * 0.1869% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 52 18.78 +/- 0.71 0.056% * 0.4627% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 52 16.23 +/- 0.31 0.130% * 0.1683% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 52 17.85 +/- 0.26 0.074% * 0.2065% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 52 50.55 +/-11.21 0.001% * 0.3672% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.543, support = 0.0187, residual support = 6.22: QD1 LEU 57 - HN ASP- 52 7.23 +/- 0.51 38.284% * 15.1156% (0.61 0.02 15.01) = 41.343% kept QD1 ILE 79 - HN ASP- 52 7.55 +/- 0.13 28.767% * 15.1156% (0.61 0.02 0.02) = 31.065% kept QG2 VAL 73 - HN ASP- 52 8.61 +/- 0.13 13.049% * 14.1094% (0.57 0.02 0.02) = 13.153% kept QG2 THR 10 - HN ASP- 52 8.80 +/- 0.27 11.580% * 9.3720% (0.38 0.02 0.02) = 7.754% kept QG2 ILE 48 - HN ASP- 52 10.00 +/- 0.14 5.305% * 12.1305% (0.49 0.02 0.02) = 4.597% QD2 LEU 35 - HN ASP- 52 12.69 +/- 0.48 1.308% * 14.1094% (0.57 0.02 0.02) = 1.318% QG1 VAL 82 - HN ASP- 52 12.43 +/- 0.39 1.476% * 4.9319% (0.20 0.02 0.02) = 0.520% QG2 VAL 4 - HN ASP- 52 16.87 +/- 0.34 0.231% * 15.1156% (0.61 0.02 0.02) = 0.250% Distance limit 5.50 A violated in 20 structures by 0.70 A, eliminated. Peak unassigned. Peak 1817 (0.84, 7.83, 105.77 ppm): 12 chemical-shift based assignments, quality = 0.255, support = 0.0175, residual support = 0.0175: QD1 LEU 50 - HN GLY 53 5.61 +/- 0.22 92.501% * 4.0459% (0.29 0.02 0.02) = 87.704% kept QG2 ILE 79 - HN GLY 53 11.29 +/- 0.45 1.407% * 9.6679% (0.70 0.02 0.02) = 3.187% QG2 THR 10 - HN GLY 53 11.25 +/- 0.74 1.487% * 7.6958% (0.55 0.02 0.02) = 2.681% QD1 ILE 9 - HN GLY 53 12.52 +/- 0.31 0.757% * 10.4035% (0.75 0.02 0.02) = 1.844% QD1 LEU 68 - HN GLY 53 12.32 +/- 0.44 0.871% * 8.2384% (0.59 0.02 0.02) = 1.681% QD1 LEU 7 - HN GLY 53 10.60 +/- 0.45 2.191% * 2.1334% (0.15 0.02 0.02) = 1.096% QG2 ILE 9 - HN GLY 53 14.46 +/- 0.46 0.319% * 10.7561% (0.77 0.02 0.02) = 0.804% HG LEU 71 - HN GLY 53 15.52 +/- 0.22 0.210% * 8.2384% (0.59 0.02 0.02) = 0.406% QG2 VAL 84 - HN GLY 53 17.68 +/- 0.89 0.096% * 9.9512% (0.72 0.02 0.02) = 0.225% QG2 VAL 39 - HN GLY 53 18.51 +/- 0.66 0.072% * 10.7800% (0.78 0.02 0.02) = 0.183% QG1 VAL 84 - HN GLY 53 19.96 +/- 0.89 0.046% * 10.6846% (0.77 0.02 0.02) = 0.116% QD2 LEU 37 - HN GLY 53 20.38 +/- 0.81 0.042% * 7.4049% (0.53 0.02 0.02) = 0.073% Distance limit 5.50 A violated in 12 structures by 0.17 A, eliminated. Peak unassigned. Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.471, support = 3.11, residual support = 25.5: HB3 ASP- 54 - HN GLY 53 5.55 +/- 0.10 99.896% * 98.0205% (0.47 3.11 25.46) = 99.999% kept QB ASP- 15 - HN GLY 53 19.34 +/- 0.76 0.059% * 0.3902% (0.29 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLY 53 23.88 +/- 3.31 0.029% * 0.7946% (0.59 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLY 53 24.01 +/- 0.97 0.016% * 0.7946% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.07 A, kept. Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.599, support = 0.0178, residual support = 16.6: QB TYR 77 - HN GLY 53 6.40 +/- 0.21 86.958% * 30.4977% (0.67 0.02 18.68) = 88.977% kept HA ARG+ 74 - HN GLY 53 10.42 +/- 0.78 4.886% * 30.4977% (0.67 0.02 0.02) = 4.999% HD2 ARG+ 74 - HN GLY 53 10.51 +/- 1.32 5.262% * 28.1529% (0.62 0.02 0.02) = 4.971% HB2 HIS 80 - HN GLY 53 11.82 +/- 0.96 2.893% * 10.8517% (0.24 0.02 0.02) = 1.053% Distance limit 5.50 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 4.35, residual support = 25.5: O HA2 GLY 53 - HN ASP- 54 3.24 +/- 0.26 99.990% * 99.4600% (0.70 4.35 25.46) = 100.000% kept HA2 GLY 53 - HN LEU 71 15.66 +/- 0.29 0.009% * 0.2307% (0.36 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.76 +/- 0.29 0.001% * 0.1037% (0.16 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 27.88 +/- 0.32 0.000% * 0.2055% (0.32 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1821 (4.84, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 4.17, residual support = 38.7: O HA ASP- 54 - HN ASP- 54 2.20 +/- 0.01 99.991% * 96.6687% (0.46 4.17 38.73) = 100.000% kept HA ILE 79 - HN ASP- 54 12.03 +/- 0.20 0.004% * 0.5992% (0.59 0.02 0.02) = 0.000% HA ILE 79 - HN LEU 71 12.00 +/- 0.18 0.004% * 0.3022% (0.30 0.02 0.02) = 0.000% HA THR 10 - HN ASP- 54 15.60 +/- 0.35 0.001% * 0.7174% (0.71 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 54 18.86 +/- 0.46 0.000% * 0.5209% (0.51 0.02 0.02) = 0.000% HA THR 10 - HN LEU 71 19.77 +/- 0.18 0.000% * 0.3618% (0.36 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 71 19.21 +/- 0.32 0.000% * 0.2341% (0.23 0.02 0.02) = 0.000% HA ASN 12 - HN LEU 71 23.36 +/- 0.31 0.000% * 0.2627% (0.26 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 71 21.15 +/- 0.32 0.000% * 0.1117% (0.11 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 54 24.12 +/- 0.22 0.000% * 0.2214% (0.22 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1822 (2.71, 8.28, 118.51 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 2.31, residual support = 5.53: HB3 PHE 51 - HN ASP- 55 4.77 +/- 0.09 99.841% * 98.9172% (0.86 2.31 5.53) = 100.000% kept HB2 TYR 5 - HN ASP- 55 14.16 +/- 0.45 0.152% * 0.2154% (0.22 0.02 0.02) = 0.000% HB2 ASP- 93 - HN ASP- 55 25.17 +/- 1.17 0.005% * 0.6272% (0.63 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 55 28.31 +/- 0.28 0.002% * 0.2402% (0.24 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 5.19, residual support = 14.2: HG3 GLN 56 - HN ASP- 55 4.10 +/- 0.21 89.696% * 98.9803% (0.82 5.19 14.19) = 99.987% kept HB2 GLN 56 - HN ASP- 55 5.95 +/- 0.16 10.280% * 0.1122% (0.24 0.02 14.19) = 0.013% HB2 LEU 28 - HN ASP- 55 20.30 +/- 0.31 0.006% * 0.3500% (0.75 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 55 18.85 +/- 0.19 0.010% * 0.1245% (0.27 0.02 0.02) = 0.000% HB VAL 38 - HN ASP- 55 20.76 +/- 0.44 0.005% * 0.1245% (0.27 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 55 24.76 +/- 0.95 0.002% * 0.3084% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1824 (1.92, 8.28, 118.51 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 4.28, residual support = 14.2: HB3 GLN 56 - HN ASP- 55 4.63 +/- 0.27 99.859% * 98.1888% (0.86 4.28 14.19) = 100.000% kept HB3 GLU- 19 - HN ASP- 55 16.86 +/- 1.12 0.047% * 0.2994% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 55 16.41 +/- 0.22 0.052% * 0.1579% (0.30 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 55 22.43 +/- 1.54 0.010% * 0.4466% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 55 22.92 +/- 0.24 0.007% * 0.4150% (0.78 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 55 19.42 +/- 0.41 0.019% * 0.1030% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 55 24.53 +/- 0.31 0.005% * 0.3179% (0.60 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 55 33.64 +/- 3.05 0.001% * 0.0714% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1825 (1.58, 8.32, 117.31 ppm): 10 chemical-shift based assignments, quality = 0.856, support = 4.79, residual support = 55.5: HB2 LEU 57 - HN GLN 56 6.60 +/- 0.09 25.704% * 91.4567% (0.85 5.56 65.20) = 85.179% kept QD LYS+ 58 - HN GLN 56 5.60 +/- 1.12 60.549% * 6.7177% (0.91 0.38 0.02) = 14.738% kept HB3 LYS+ 58 - HN GLN 56 7.61 +/- 0.16 11.440% * 0.1612% (0.41 0.02 0.02) = 0.067% HB3 GLN 49 - HN GLN 56 10.27 +/- 0.95 2.021% * 0.1875% (0.48 0.02 0.02) = 0.014% HG2 ARG+ 47 - HN GLN 56 17.22 +/- 0.47 0.079% * 0.3532% (0.91 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLN 56 16.66 +/- 0.40 0.103% * 0.1735% (0.45 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLN 56 17.77 +/- 0.94 0.076% * 0.1735% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLN 56 21.64 +/- 0.69 0.021% * 0.3439% (0.88 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 56 26.34 +/- 0.45 0.006% * 0.0889% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 56 56.70 +/-13.30 0.000% * 0.3439% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.19 A, kept and volume modified. Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.772, support = 0.0199, residual support = 0.0199: HB3 LYS+ 58 - HN GLN 56 7.61 +/- 0.16 72.997% * 21.3995% (0.80 0.02 0.02) = 86.001% kept HB2 ARG+ 74 - HN GLN 56 11.60 +/- 0.69 6.200% * 24.0028% (0.90 0.02 0.02) = 8.194% kept QG2 THR 10 - HN GLN 56 9.49 +/- 0.32 19.760% * 4.8502% (0.18 0.02 0.02) = 5.276% kept HG LEU 28 - HN GLN 56 17.12 +/- 0.75 0.580% * 9.1905% (0.34 0.02 0.02) = 0.293% QB ALA 65 - HN GLN 56 20.22 +/- 0.28 0.208% * 13.8638% (0.52 0.02 0.02) = 0.158% HG3 LYS+ 66 - HN GLN 56 19.55 +/- 0.38 0.255% * 5.4518% (0.20 0.02 0.02) = 0.076% QG LYS+ 119 - HN GLN 56 64.45 +/-16.42 0.001% * 21.2413% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.95, residual support = 218.0: O HG2 GLN 56 - HE22 GLN 56 3.82 +/- 0.25 100.000% *100.0000% (0.98 3.95 218.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (2.43, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.708, support = 0.02, residual support = 0.02: HG3 MET 26 - HN GLN 56 21.91 +/- 0.54 52.631% * 54.8734% (0.77 0.02 0.02) = 57.466% kept HB3 ASP- 83 - HN GLN 56 22.30 +/- 0.40 47.369% * 45.1266% (0.63 0.02 0.02) = 42.534% kept Distance limit 5.28 A violated in 20 structures by 14.39 A, eliminated. Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 6.81, residual support = 61.8: HG LEU 61 - HN THR 62 4.30 +/- 0.19 91.768% * 98.2220% (0.71 6.81 61.85) = 99.988% kept HG2 LYS+ 66 - HN THR 62 7.77 +/- 0.15 2.704% * 0.1614% (0.40 0.02 0.02) = 0.005% HG2 ARG+ 47 - HN THR 62 7.64 +/- 0.75 3.823% * 0.0801% (0.20 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN THR 62 9.31 +/- 0.33 0.915% * 0.2121% (0.52 0.02 0.02) = 0.002% QD LYS+ 58 - HN THR 62 10.72 +/- 0.96 0.440% * 0.0898% (0.22 0.02 0.02) = 0.000% QD LYS+ 69 - HN THR 62 13.88 +/- 0.31 0.084% * 0.3323% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN THR 62 12.41 +/- 0.93 0.174% * 0.1480% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN THR 62 14.57 +/- 0.33 0.062% * 0.3229% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 62 16.43 +/- 0.90 0.031% * 0.2883% (0.71 0.02 0.02) = 0.000% QB ARG+ 115 - HN THR 62 50.02 +/- 8.89 0.000% * 0.0630% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN THR 62 58.18 +/-11.05 0.000% * 0.0801% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (1.16, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 9.39, residual support = 192.4: HB3 LEU 57 - HN LYS+ 58 4.16 +/- 0.09 96.447% * 99.0527% (0.85 9.40 192.43) = 99.996% kept QG2 THR 10 - HN LYS+ 58 8.59 +/- 0.28 1.263% * 0.1926% (0.77 0.02 0.02) = 0.003% HG3 ARG+ 78 - HN LYS+ 58 8.36 +/- 0.96 1.912% * 0.0375% (0.15 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LYS+ 58 13.17 +/- 0.60 0.104% * 0.2409% (0.97 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 58 11.95 +/- 0.17 0.173% * 0.0426% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 58 13.39 +/- 0.77 0.094% * 0.0375% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HN LYS+ 58 19.82 +/- 0.21 0.008% * 0.0750% (0.30 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 58 43.12 +/- 8.81 0.000% * 0.2383% (0.96 0.02 0.02) = 0.000% QG LYS+ 118 - HN LYS+ 58 61.71 +/-13.44 0.000% * 0.0829% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1831 (4.84, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.221, support = 0.0176, residual support = 0.0176: HA ILE 79 - HN GLY 59 8.12 +/- 0.28 86.159% * 23.7497% (0.25 0.02 0.02) = 87.763% kept HA ASP- 54 - HN GLY 59 12.68 +/- 0.29 6.090% * 18.3938% (0.19 0.02 0.02) = 4.805% HA THR 10 - HN GLY 59 13.70 +/- 0.30 3.756% * 28.4336% (0.30 0.02 0.02) = 4.581% HA ASN 12 - HN GLY 59 14.55 +/- 0.40 2.648% * 20.6470% (0.22 0.02 0.02) = 2.345% HA ASP- 83 - HN GLY 59 16.26 +/- 0.26 1.347% * 8.7759% (0.09 0.02 0.02) = 0.507% Distance limit 5.50 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 1832 (1.39, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 0.681, residual support = 1.67: HG3 LYS+ 66 - HN GLY 72 5.46 +/- 0.07 78.932% * 17.2624% (0.20 0.68 2.51) = 62.198% kept HB2 ARG+ 74 - HN GLY 72 7.65 +/- 0.26 10.693% * 76.2130% (0.87 0.69 0.29) = 37.200% kept HB3 LYS+ 58 - HN GLY 72 9.35 +/- 0.26 3.217% * 1.9792% (0.78 0.02 0.02) = 0.291% HG LEU 28 - HN GLY 72 8.89 +/- 0.92 5.126% * 0.8500% (0.33 0.02 0.02) = 0.199% QB ALA 65 - HN GLY 72 10.21 +/- 0.20 1.875% * 1.2822% (0.50 0.02 0.02) = 0.110% QG2 THR 10 - HN GLY 72 15.42 +/- 0.30 0.157% * 0.4486% (0.18 0.02 0.02) = 0.003% QG LYS+ 119 - HN GLY 72 60.60 +/-14.74 0.000% * 1.9646% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1833 (1.26, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.635, support = 0.019, residual support = 1.23: HG LEU 50 - HN GLY 72 8.46 +/- 0.11 25.818% * 17.2629% (0.89 0.02 2.80) = 43.593% kept HB3 LEU 61 - HN GLY 72 8.04 +/- 0.47 36.049% * 7.7567% (0.40 0.02 0.02) = 27.350% kept HG13 ILE 79 - HN GLY 72 9.99 +/- 0.21 9.600% * 11.8844% (0.61 0.02 0.02) = 11.159% kept HG LEU 31 - HN GLY 72 11.56 +/- 1.13 4.799% * 15.9711% (0.82 0.02 0.02) = 7.496% kept HB3 LYS+ 58 - HN GLY 72 9.35 +/- 0.26 14.326% * 3.6791% (0.19 0.02 0.02) = 5.155% kept HB3 LEU 31 - HN GLY 72 10.71 +/- 0.29 6.337% * 5.9016% (0.30 0.02 0.02) = 3.658% QG LYS+ 21 - HN GLY 72 12.73 +/- 0.24 2.233% * 3.8519% (0.20 0.02 0.02) = 0.841% QG2 THR 10 - HN GLY 72 15.42 +/- 0.30 0.709% * 8.5859% (0.44 0.02 0.02) = 0.595% QG LYS+ 99 - HN GLY 72 22.29 +/- 2.93 0.129% * 11.8844% (0.61 0.02 0.02) = 0.150% QB ALA 116 - HN GLY 72 51.02 +/-10.70 0.002% * 13.2221% (0.68 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 1.36 A, eliminated. Peak unassigned. Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.23, support = 4.75, residual support = 18.9: HB3 ASP- 63 - HN ALA 65 4.61 +/- 0.41 87.035% * 98.5310% (0.23 4.75 18.94) = 99.888% kept QB MET 96 - HN ALA 65 7.04 +/- 1.16 11.557% * 0.7722% (0.43 0.02 0.02) = 0.104% HB3 ASP- 30 - HN ALA 65 9.70 +/- 0.68 1.392% * 0.4778% (0.27 0.02 0.02) = 0.008% HB2 ASP- 90 - HN ALA 65 19.55 +/- 1.17 0.017% * 0.2190% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1835 (0.51, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.423, support = 4.27, residual support = 4.27: QD1 LEU 28 - HN ALA 65 4.01 +/- 0.51 100.000% *100.0000% (0.42 4.27 4.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1836 (0.84, 7.99, 118.10 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 1.73, residual support = 2.15: HG LEU 71 - HN ALA 65 5.31 +/- 0.20 89.508% * 88.6329% (0.33 1.74 2.15) = 99.876% kept QD1 LEU 68 - HN ALA 65 8.61 +/- 0.47 5.226% * 1.0205% (0.33 0.02 0.02) = 0.067% QG2 ILE 79 - HN ALA 65 10.94 +/- 0.32 1.195% * 1.1976% (0.39 0.02 0.02) = 0.018% QG2 VAL 84 - HN ALA 65 12.52 +/- 0.45 0.542% * 1.2327% (0.40 0.02 0.02) = 0.008% QD1 LEU 50 - HN ALA 65 10.85 +/- 0.19 1.247% * 0.5012% (0.16 0.02 0.02) = 0.008% QG1 VAL 84 - HN ALA 65 13.43 +/- 0.57 0.360% * 1.3236% (0.43 0.02 0.02) = 0.006% QD1 ILE 9 - HN ALA 65 13.56 +/- 0.41 0.331% * 1.2887% (0.42 0.02 0.02) = 0.005% QD1 LEU 7 - HN ALA 65 11.29 +/- 0.63 1.049% * 0.2643% (0.09 0.02 0.02) = 0.003% QG2 ILE 9 - HN ALA 65 15.09 +/- 0.41 0.174% * 1.3324% (0.44 0.02 0.02) = 0.003% QG2 VAL 39 - HN ALA 65 16.11 +/- 0.41 0.117% * 1.3354% (0.44 0.02 0.02) = 0.002% QD2 LEU 37 - HN ALA 65 15.62 +/- 1.50 0.167% * 0.9173% (0.30 0.02 0.02) = 0.002% QG2 THR 10 - HN ALA 65 17.00 +/- 0.45 0.085% * 0.9533% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.346, support = 3.81, residual support = 19.3: O HA1 GLY 64 - HN GLY 64 2.42 +/- 0.19 68.089% * 91.3099% (0.35 3.82 19.27) = 99.906% kept QB SER 95 - HN GLY 64 3.09 +/- 0.87 31.146% * 0.1768% (0.13 0.02 0.02) = 0.089% HB THR 41 - HN GLY 86 5.42 +/- 0.55 0.720% * 0.4591% (0.33 0.02 0.02) = 0.005% HA VAL 39 - HN GLY 86 9.82 +/- 0.42 0.018% * 0.3742% (0.27 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 64 9.80 +/- 0.53 0.021% * 0.1441% (0.10 0.02 0.02) = 0.000% QB SER 103 - HN GLY 86 21.88 +/- 6.77 0.002% * 1.3430% (0.97 0.02 0.02) = 0.000% HA1 GLY 64 - HN GLY 86 17.75 +/- 0.57 0.001% * 1.2425% (0.90 0.02 0.02) = 0.000% QB SER 95 - HN GLY 86 15.55 +/- 0.79 0.001% * 0.4591% (0.33 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 86 21.34 +/- 0.38 0.000% * 1.3430% (0.97 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 86 17.55 +/- 0.35 0.001% * 0.3742% (0.27 0.02 0.02) = 0.000% HB THR 41 - HN GLY 64 17.06 +/- 0.67 0.001% * 0.1768% (0.13 0.02 0.02) = 0.000% QB SER 103 - HN GLY 64 21.66 +/- 2.84 0.000% * 0.5173% (0.37 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 64 17.99 +/- 0.54 0.000% * 0.1441% (0.10 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 64 25.04 +/- 0.73 0.000% * 0.5173% (0.37 0.02 0.02) = 0.000% QB SER 113 - HN GLY 86 42.96 +/- 9.62 0.000% * 0.8164% (0.59 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 86 36.41 +/- 8.95 0.000% * 0.2077% (0.15 0.02 0.02) = 0.000% QB SER 113 - HN GLY 64 44.17 +/- 7.35 0.000% * 0.3144% (0.23 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 64 37.88 +/- 4.73 0.000% * 0.0800% (0.06 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1838 (0.13, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.44, residual support = 15.0: QD2 LEU 57 - HN ASP- 52 5.46 +/- 0.18 100.000% *100.0000% (0.99 6.44 15.01) = 100.000% kept Distance limit 5.50 A violated in 7 structures by 0.06 A, kept. Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.42, residual support = 6.98: HA2 GLY 64 - HN LYS+ 66 4.04 +/- 0.74 100.000% *100.0000% (0.91 3.42 6.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 3.17, residual support = 6.83: QD1 LEU 28 - HN LYS+ 66 4.53 +/- 0.65 100.000% *100.0000% (0.95 3.17 6.83) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 7.47, residual support = 22.9: QD2 LEU 71 - HN SER 67 4.65 +/- 0.06 99.579% * 99.2255% (0.47 7.47 22.86) = 99.999% kept HB3 LEU 50 - HN SER 67 12.27 +/- 0.18 0.297% * 0.2657% (0.47 0.02 0.02) = 0.001% QB ALA 81 - HN SER 67 14.76 +/- 0.24 0.098% * 0.2346% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 18.41 +/- 0.34 0.026% * 0.2742% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (0.83, 8.69, 114.78 ppm): 11 chemical-shift based assignments, quality = 0.474, support = 7.45, residual support = 22.9: HG LEU 71 - HN SER 67 3.69 +/- 0.13 97.411% * 98.5203% (0.47 7.45 22.86) = 99.998% kept QD1 LEU 68 - HN SER 67 7.21 +/- 0.46 2.010% * 0.0553% (0.10 0.02 37.94) = 0.001% QD2 LEU 61 - HN SER 67 9.27 +/- 0.52 0.417% * 0.1808% (0.32 0.02 0.02) = 0.001% QG2 ILE 79 - HN SER 67 12.17 +/- 0.21 0.078% * 0.2335% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN SER 67 14.25 +/- 0.15 0.030% * 0.1149% (0.21 0.02 0.02) = 0.000% QG2 VAL 84 - HN SER 67 16.44 +/- 0.40 0.013% * 0.2238% (0.40 0.02 0.02) = 0.000% QG2 ILE 9 - HN SER 67 16.57 +/- 0.19 0.012% * 0.1471% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 18.41 +/- 0.34 0.007% * 0.1869% (0.34 0.02 0.02) = 0.000% QG1 VAL 84 - HN SER 67 17.72 +/- 0.49 0.008% * 0.1361% (0.24 0.02 0.02) = 0.000% QG2 VAL 39 - HN SER 67 19.19 +/- 0.28 0.005% * 0.1582% (0.28 0.02 0.02) = 0.000% QD2 LEU 37 - HN SER 67 17.68 +/- 1.38 0.009% * 0.0431% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1843 (0.60, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 4.92, residual support = 37.9: QD2 LEU 68 - HN SER 67 5.28 +/- 0.26 83.837% * 99.2854% (0.42 4.93 37.94) = 99.966% kept QB ALA 24 - HN SER 67 7.01 +/- 0.14 15.654% * 0.1646% (0.17 0.02 0.16) = 0.031% QD1 LEU 35 - HN SER 67 12.65 +/- 0.15 0.460% * 0.4815% (0.50 0.02 0.02) = 0.003% QG2 THR 10 - HN SER 67 18.41 +/- 0.34 0.049% * 0.0685% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1844 (2.93, 8.49, 117.89 ppm): 11 chemical-shift based assignments, quality = 0.489, support = 3.25, residual support = 26.5: HB2 ASP- 70 - HN LEU 68 5.47 +/- 0.13 48.795% * 53.4031% (0.53 3.22 12.03) = 61.677% kept HG2 MET 26 - HN LEU 68 5.76 +/- 0.53 37.275% * 43.3182% (0.42 3.30 49.95) = 38.218% kept HB2 ASP- 30 - HN LEU 68 7.47 +/- 0.27 7.556% * 0.3317% (0.53 0.02 0.02) = 0.059% HB2 ASP- 63 - HN LEU 68 8.16 +/- 0.24 4.438% * 0.3317% (0.53 0.02 0.02) = 0.035% HD3 ARG+ 74 - HN LEU 68 10.11 +/- 1.13 1.570% * 0.1808% (0.29 0.02 0.02) = 0.007% HE2 LYS+ 33 - HN LEU 68 14.86 +/- 1.44 0.142% * 0.5254% (0.84 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN LEU 68 15.05 +/- 0.78 0.120% * 0.5254% (0.84 0.02 0.02) = 0.001% HB2 PHE 51 - HN LEU 68 15.66 +/- 0.14 0.088% * 0.4024% (0.64 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 68 22.46 +/- 0.19 0.010% * 0.1998% (0.32 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 68 26.13 +/- 0.25 0.004% * 0.4024% (0.64 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 68 37.28 +/- 6.43 0.001% * 0.3790% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1845 (1.79, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 0.0199, residual support = 0.206: HB3 LYS+ 66 - HN LEU 68 6.72 +/- 0.22 61.813% * 25.9863% (0.84 0.02 0.33) = 60.669% kept QB GLU- 3 - HN LEU 68 7.56 +/- 0.15 30.598% * 28.9757% (0.94 0.02 0.02) = 33.487% kept HB2 LEU 61 - HN LEU 68 9.71 +/- 0.22 6.881% * 19.9036% (0.64 0.02 0.02) = 5.173% kept HD2 LYS+ 20 - HN LEU 68 14.22 +/- 0.40 0.707% * 25.1344% (0.81 0.02 0.02) = 0.671% Distance limit 5.50 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 1846 (1.92, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.37, support = 3.08, residual support = 40.7: HB2 LEU 71 - HN LEU 68 4.57 +/- 0.19 90.746% * 35.8167% (0.32 3.18 45.01) = 90.413% kept HB2 LYS+ 66 - HN LEU 68 7.43 +/- 0.27 5.569% * 61.7648% (0.84 2.09 0.33) = 9.568% kept HG3 GLU- 3 - HN LEU 68 8.00 +/- 0.22 3.255% * 0.1468% (0.21 0.02 0.02) = 0.013% HB3 LYS+ 33 - HN LEU 68 12.10 +/- 0.56 0.278% * 0.4531% (0.64 0.02 0.02) = 0.004% QB GLU- 94 - HN LEU 68 14.71 +/- 1.13 0.096% * 0.6365% (0.91 0.02 0.02) = 0.002% HB3 GLN 56 - HN LEU 68 18.91 +/- 0.66 0.019% * 0.6537% (0.93 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 68 18.52 +/- 0.18 0.021% * 0.4267% (0.61 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 68 21.15 +/- 3.08 0.016% * 0.1018% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1847 (1.57, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.478, support = 3.75, residual support = 43.0: HB3 LYS+ 69 - HN LEU 68 5.14 +/- 0.42 59.767% * 25.9140% (0.29 3.99 45.54) = 52.756% kept QD LYS+ 69 - HN LEU 68 6.35 +/- 0.63 19.687% * 62.1154% (0.75 3.68 45.54) = 41.654% kept QD LYS+ 66 - HN LEU 68 6.26 +/- 0.11 16.686% * 9.7943% (0.21 2.09 0.33) = 5.567% kept HG3 LYS+ 34 - HN LEU 68 11.01 +/- 0.77 0.593% * 0.4066% (0.91 0.02 0.02) = 0.008% HG LEU 61 - HN LEU 68 8.93 +/- 0.98 2.431% * 0.0938% (0.21 0.02 0.02) = 0.008% QD LYS+ 58 - HN LEU 68 12.32 +/- 1.47 0.378% * 0.3519% (0.78 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN LEU 68 13.09 +/- 0.27 0.200% * 0.2093% (0.47 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LEU 68 17.46 +/- 0.63 0.036% * 0.3374% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LEU 68 14.20 +/- 0.73 0.128% * 0.0938% (0.21 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 68 15.35 +/- 0.20 0.076% * 0.1051% (0.23 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 68 19.54 +/- 0.21 0.018% * 0.2725% (0.61 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 68 48.46 +/-10.60 0.000% * 0.3059% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1848 (4.67, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 27.6: HA SER 67 - HN LYS+ 69 4.39 +/- 0.05 93.746% * 98.7065% (0.76 5.62 27.60) = 99.983% kept HA SER 27 - HN LYS+ 69 6.96 +/- 0.20 5.985% * 0.2418% (0.52 0.02 0.02) = 0.016% HA LEU 61 - HN LYS+ 69 11.98 +/- 0.32 0.232% * 0.3512% (0.76 0.02 0.02) = 0.001% HA ARG+ 47 - HN LYS+ 69 17.80 +/- 0.42 0.021% * 0.2418% (0.52 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 69 20.94 +/- 0.15 0.008% * 0.3679% (0.79 0.02 0.02) = 0.000% HA PRO 17 - HN LYS+ 69 21.27 +/- 0.33 0.007% * 0.0909% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1849 (5.30, 8.45, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1850 (1.42, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.654, support = 2.47, residual support = 5.0: HG3 LYS+ 66 - HN ASP- 70 3.57 +/- 0.16 99.235% * 96.5946% (0.65 2.47 5.00) = 99.995% kept QB ALA 65 - HN ASP- 70 8.82 +/- 0.14 0.471% * 0.6840% (0.57 0.02 0.02) = 0.003% HB2 ARG+ 74 - HN ASP- 70 10.13 +/- 0.25 0.200% * 0.2960% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 70 12.75 +/- 0.25 0.050% * 0.7565% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 70 14.00 +/- 0.43 0.029% * 0.7280% (0.61 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 70 22.31 +/- 0.22 0.002% * 0.6587% (0.55 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 17.52 +/- 0.32 0.008% * 0.1263% (0.11 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 70 18.26 +/- 0.21 0.006% * 0.1561% (0.13 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.25, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.52, support = 0.0193, residual support = 0.0193: HB3 LEU 61 - HN ASP- 70 9.41 +/- 0.51 50.468% * 17.4810% (0.53 0.02 0.02) = 56.288% kept HG LEU 50 - HN ASP- 70 11.58 +/- 0.12 14.457% * 18.9369% (0.57 0.02 0.02) = 17.467% kept HG LEU 31 - HN ASP- 70 12.13 +/- 1.08 12.529% * 21.3988% (0.65 0.02 0.02) = 17.106% kept HG13 ILE 79 - HN ASP- 70 12.00 +/- 0.22 11.708% * 7.4468% (0.22 0.02 0.02) = 5.563% kept HB3 LYS+ 58 - HN ASP- 70 12.75 +/- 0.25 8.115% * 3.9717% (0.12 0.02 0.02) = 2.056% QG2 THR 10 - HN ASP- 70 17.52 +/- 0.32 1.218% * 11.3886% (0.34 0.02 0.02) = 0.885% QG LYS+ 99 - HN ASP- 70 20.73 +/- 3.51 1.213% * 7.4468% (0.22 0.02 0.02) = 0.576% QG2 THR 85 - HN ASP- 70 22.34 +/- 0.54 0.282% * 2.9545% (0.09 0.02 0.02) = 0.053% QB ALA 116 - HN ASP- 70 49.81 +/-10.55 0.009% * 8.9750% (0.27 0.02 0.02) = 0.005% Distance limit 5.11 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 6.85, residual support = 72.9: QD2 LEU 71 - HN ASP- 70 5.35 +/- 0.08 97.947% * 97.6425% (0.25 6.85 72.86) = 99.993% kept HB3 LEU 50 - HN ASP- 70 10.87 +/- 0.17 1.401% * 0.2852% (0.25 0.02 0.02) = 0.004% QB ALA 81 - HN ASP- 70 14.78 +/- 0.25 0.222% * 0.6816% (0.59 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN ASP- 70 14.85 +/- 1.05 0.240% * 0.3407% (0.30 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 70 17.52 +/- 0.32 0.080% * 0.7274% (0.63 0.02 0.02) = 0.001% QG2 THR 11 - HN ASP- 70 18.29 +/- 0.23 0.062% * 0.1895% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 70 19.07 +/- 0.16 0.048% * 0.1331% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1853 (0.85, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 7.05, residual support = 67.2: HG LEU 71 - HN ASP- 70 4.03 +/- 0.10 91.357% * 38.9759% (0.30 7.26 72.86) = 90.681% kept QD1 LEU 68 - HN ASP- 70 6.36 +/- 0.28 6.177% * 59.1746% (0.65 5.04 12.03) = 9.309% kept QD1 LEU 50 - HN ASP- 70 8.06 +/- 0.14 1.433% * 0.1645% (0.45 0.02 0.02) = 0.006% QD1 LEU 7 - HN ASP- 70 9.02 +/- 0.36 0.738% * 0.1074% (0.30 0.02 0.02) = 0.002% QG2 ILE 79 - HN ASP- 70 11.68 +/- 0.22 0.155% * 0.1452% (0.40 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 70 13.58 +/- 0.14 0.063% * 0.2311% (0.64 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 70 16.19 +/- 0.18 0.022% * 0.2148% (0.59 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 70 18.20 +/- 1.24 0.012% * 0.2265% (0.62 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 17.52 +/- 0.32 0.014% * 0.1763% (0.49 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 70 17.24 +/- 0.36 0.015% * 0.1549% (0.43 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 70 18.80 +/- 0.44 0.009% * 0.2211% (0.61 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 70 19.56 +/- 0.26 0.007% * 0.2077% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (0.63, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 2.21, residual support = 2.2: QB ALA 24 - HN ASP- 70 5.13 +/- 0.06 97.757% * 98.6053% (0.65 2.21 2.21) = 99.987% kept QG1 VAL 4 - HN ASP- 70 10.54 +/- 0.12 1.303% * 0.8321% (0.61 0.02 0.02) = 0.011% QD1 LEU 35 - HN ASP- 70 12.61 +/- 0.17 0.445% * 0.2248% (0.16 0.02 0.02) = 0.001% QD1 ILE 48 - HN ASP- 70 12.69 +/- 0.31 0.433% * 0.1784% (0.13 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 70 17.52 +/- 0.32 0.062% * 0.1594% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.539, support = 0.02, residual support = 1.89: HA ALA 24 - HN ASP- 70 5.91 +/- 0.09 78.107% * 34.2127% (0.57 0.02 2.21) = 85.514% kept HA2 GLY 25 - HN ASP- 70 7.32 +/- 0.10 21.646% * 20.7511% (0.35 0.02 0.02) = 14.374% kept HA LYS+ 32 - HN ASP- 70 15.55 +/- 0.25 0.236% * 13.4538% (0.22 0.02 0.02) = 0.101% HD3 PRO 17 - HN ASP- 70 26.02 +/- 0.53 0.011% * 31.5823% (0.53 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 17 structures by 0.17 A, eliminated. Peak unassigned. Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 5.07, residual support = 54.6: HB3 ASP- 70 - HN LYS+ 69 5.57 +/- 0.11 94.019% * 98.4311% (0.95 5.07 54.59) = 99.992% kept HB3 ASP- 75 - HN LYS+ 69 9.52 +/- 0.45 3.938% * 0.0797% (0.20 0.02 0.02) = 0.003% QB ASN 29 - HN LYS+ 69 11.84 +/- 0.39 1.055% * 0.1960% (0.48 0.02 0.02) = 0.002% HB3 ASP- 6 - HN LYS+ 69 12.84 +/- 0.26 0.636% * 0.1655% (0.41 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN LYS+ 69 15.44 +/- 0.59 0.213% * 0.3716% (0.91 0.02 0.02) = 0.001% QE LYS+ 99 - HN LYS+ 69 21.72 +/- 4.26 0.106% * 0.1805% (0.44 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 69 25.64 +/- 3.99 0.022% * 0.3808% (0.93 0.02 0.02) = 0.000% QB ASP- 105 - HN LYS+ 69 30.25 +/- 4.74 0.010% * 0.1243% (0.30 0.02 0.02) = 0.000% QB ASP- 112 - HN LYS+ 69 43.89 +/- 9.69 0.002% * 0.0705% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.10 A, kept and volume modified. Peak 1857 (1.25, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 0.0193, residual support = 0.0193: HB3 LEU 61 - HN LYS+ 69 10.30 +/- 0.43 27.826% * 17.4810% (0.79 0.02 0.02) = 31.912% kept HG LEU 31 - HN LYS+ 69 11.00 +/- 1.16 21.677% * 21.3988% (0.97 0.02 0.02) = 30.431% kept HG LEU 50 - HN LYS+ 69 10.98 +/- 0.14 18.872% * 18.9369% (0.86 0.02 0.02) = 23.446% kept HG13 ILE 79 - HN LYS+ 69 10.70 +/- 0.19 22.062% * 7.4468% (0.34 0.02 0.02) = 10.778% kept HB3 LYS+ 58 - HN LYS+ 69 13.01 +/- 0.25 6.794% * 3.9717% (0.18 0.02 0.02) = 1.770% QG2 THR 10 - HN LYS+ 69 16.75 +/- 0.28 1.507% * 11.3886% (0.52 0.02 0.02) = 1.126% QG LYS+ 99 - HN LYS+ 69 21.13 +/- 3.57 0.973% * 7.4468% (0.34 0.02 0.02) = 0.475% QG2 THR 85 - HN LYS+ 69 22.20 +/- 0.47 0.277% * 2.9545% (0.13 0.02 0.02) = 0.054% QB ALA 116 - HN LYS+ 69 48.88 +/-11.00 0.012% * 8.9750% (0.41 0.02 0.02) = 0.007% Distance limit 5.08 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.705, support = 0.0185, residual support = 2.25: HB2 ARG+ 74 - HN VAL 73 6.41 +/- 0.39 40.497% * 20.1155% (0.87 0.02 3.93) = 57.098% kept HG3 LYS+ 66 - HN VAL 73 6.68 +/- 0.15 31.111% * 10.3506% (0.45 0.02 0.02) = 22.571% kept HB3 LYS+ 58 - HN VAL 73 8.17 +/- 0.33 9.561% * 19.2831% (0.83 0.02 0.02) = 12.923% kept HG LEU 28 - HN VAL 73 8.01 +/- 0.86 12.183% * 3.2810% (0.14 0.02 0.02) = 2.802% HG2 LYS+ 58 - HN VAL 73 9.26 +/- 0.47 4.473% * 7.2535% (0.31 0.02 0.02) = 2.274% QB ALA 65 - HN VAL 73 10.85 +/- 0.25 1.698% * 18.4455% (0.80 0.02 0.02) = 2.195% QG2 THR 10 - HN VAL 73 13.64 +/- 0.29 0.424% * 3.9293% (0.17 0.02 0.02) = 0.117% QB ALA 13 - HN VAL 73 19.30 +/- 0.17 0.053% * 5.3024% (0.23 0.02 0.02) = 0.020% QG LYS+ 119 - HN VAL 73 59.91 +/-14.73 0.000% * 12.0391% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.19 A, eliminated. Peak unassigned. Peak 1859 (1.27, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 0.0178, residual support = 0.481: HG LEU 50 - HN VAL 73 6.47 +/- 0.12 42.260% * 12.2418% (0.77 0.02 0.87) = 54.731% kept HG13 ILE 79 - HN VAL 73 7.63 +/- 0.18 15.948% * 13.8640% (0.87 0.02 0.02) = 23.391% kept HB3 LEU 31 - HN VAL 73 9.11 +/- 0.22 5.499% * 9.4811% (0.59 0.02 0.02) = 5.516% kept HB3 LEU 61 - HN VAL 73 7.57 +/- 0.53 17.316% * 2.9004% (0.18 0.02 0.02) = 5.313% kept HG LEU 31 - HN VAL 73 9.70 +/- 1.13 4.973% * 9.4811% (0.59 0.02 0.02) = 4.988% HB3 LYS+ 58 - HN VAL 73 8.17 +/- 0.33 10.622% * 3.5577% (0.22 0.02 0.02) = 3.998% QG LYS+ 21 - HN VAL 73 11.09 +/- 0.27 1.711% * 7.1339% (0.45 0.02 0.02) = 1.291% QG2 THR 10 - HN VAL 73 13.64 +/- 0.29 0.488% * 6.9467% (0.44 0.02 0.02) = 0.359% HG12 ILE 48 - HN VAL 73 12.20 +/- 0.62 0.984% * 2.9004% (0.18 0.02 0.02) = 0.302% QG LYS+ 92 - HN VAL 73 17.74 +/- 2.43 0.161% * 3.2630% (0.20 0.02 0.02) = 0.056% QG LYS+ 99 - HN VAL 73 22.23 +/- 2.76 0.037% * 13.8640% (0.87 0.02 0.02) = 0.055% QB ALA 116 - HN VAL 73 50.32 +/-10.80 0.001% * 14.3659% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 19 structures by 0.30 A, eliminated. Peak unassigned. Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 3.99, residual support = 18.8: HA VAL 73 - HN GLY 72 5.02 +/- 0.04 99.994% * 98.9540% (0.40 3.99 18.83) = 100.000% kept HB2 PHE 16 - HN GLY 72 25.48 +/- 0.40 0.006% * 1.0460% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 6.1, residual support = 34.9: HB2 ASP- 70 - HN GLY 72 5.20 +/- 0.06 81.602% * 97.9960% (0.77 6.11 34.94) = 99.919% kept HD3 ARG+ 74 - HN GLY 72 7.71 +/- 1.25 12.491% * 0.3692% (0.89 0.02 0.29) = 0.058% HB2 ASP- 63 - HN GLY 72 8.21 +/- 0.25 5.441% * 0.3210% (0.77 0.02 0.02) = 0.022% HB2 ASP- 30 - HN GLY 72 12.72 +/- 0.27 0.385% * 0.3210% (0.77 0.02 0.02) = 0.002% HB2 ASP- 54 - HN GLY 72 18.03 +/- 0.26 0.048% * 0.3319% (0.80 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 72 20.75 +/- 1.36 0.023% * 0.3210% (0.77 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 72 26.68 +/- 0.38 0.004% * 0.2828% (0.68 0.02 0.02) = 0.000% HB3 TYR 100 - HN GLY 72 26.63 +/- 2.94 0.006% * 0.0571% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1862 (2.64, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 6.11, residual support = 34.9: HB3 ASP- 70 - HN GLY 72 4.84 +/- 0.08 99.275% * 98.4606% (0.65 6.11 34.94) = 99.999% kept HB2 ASP- 75 - HN GLY 72 11.39 +/- 0.50 0.605% * 0.1235% (0.25 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN GLY 72 15.07 +/- 0.73 0.113% * 0.3556% (0.71 0.02 0.02) = 0.000% QB MET 102 - HN GLY 72 27.28 +/- 3.35 0.005% * 0.3394% (0.68 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 72 32.44 +/- 4.30 0.002% * 0.3983% (0.80 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 72 46.27 +/- 9.33 0.000% * 0.3225% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 7.68, residual support = 72.9: HB3 ASP- 70 - HN LEU 71 3.07 +/- 0.13 99.770% * 97.3878% (0.67 7.68 72.86) = 100.000% kept HE3 LYS+ 32 - HN LEU 71 13.81 +/- 0.72 0.013% * 0.2797% (0.74 0.02 0.02) = 0.000% HB2 ASP- 75 - HN GLU- 8 9.13 +/- 0.46 0.154% * 0.0218% (0.06 0.02 0.02) = 0.000% HB2 ASP- 75 - HN LEU 71 12.67 +/- 0.44 0.021% * 0.0971% (0.26 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 54 12.34 +/- 0.79 0.026% * 0.0711% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 8 14.51 +/- 0.57 0.009% * 0.0628% (0.17 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 54 19.70 +/- 0.28 0.001% * 0.1858% (0.49 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLU- 8 17.31 +/- 0.26 0.003% * 0.0570% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 54 21.90 +/- 0.61 0.001% * 0.2049% (0.54 0.02 0.02) = 0.000% QB MET 102 - HN LEU 71 25.42 +/- 3.36 0.001% * 0.2669% (0.70 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 71 30.73 +/- 4.13 0.000% * 0.3132% (0.83 0.02 0.02) = 0.000% QB ASP- 105 - HN GLU- 8 31.91 +/- 6.09 0.000% * 0.0704% (0.19 0.02 0.02) = 0.000% QB MET 102 - HN GLU- 8 28.79 +/- 3.93 0.000% * 0.0600% (0.16 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 71 44.97 +/- 8.95 0.000% * 0.2536% (0.67 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 54 36.38 +/- 3.51 0.000% * 0.1956% (0.52 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 54 40.46 +/- 5.64 0.000% * 0.2295% (0.60 0.02 0.02) = 0.000% QB ASP- 112 - HN GLU- 8 43.56 +/-11.53 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 54 51.88 +/-11.62 0.000% * 0.1858% (0.49 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1864 (3.87, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.743, support = 7.88, residual support = 12.6: HA LEU 68 - HN GLY 72 4.11 +/- 0.09 97.222% * 97.9939% (0.74 7.88 12.65) = 99.992% kept HB3 SER 67 - HN GLY 72 7.68 +/- 0.54 2.590% * 0.2747% (0.82 0.02 0.02) = 0.007% QB SER 95 - HN GLY 72 11.98 +/- 0.29 0.160% * 0.2917% (0.87 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 72 18.38 +/- 0.25 0.012% * 0.0919% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 72 22.82 +/- 0.27 0.003% * 0.2970% (0.89 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 72 23.09 +/- 0.40 0.003% * 0.2486% (0.74 0.02 0.02) = 0.000% HB THR 41 - HN GLY 72 24.03 +/- 0.48 0.002% * 0.2917% (0.87 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 72 22.84 +/- 0.32 0.003% * 0.0742% (0.22 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 72 24.01 +/- 0.54 0.002% * 0.0828% (0.25 0.02 0.02) = 0.000% QB SER 103 - HN GLY 72 28.65 +/- 3.26 0.001% * 0.0663% (0.20 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 72 43.84 +/- 6.38 0.000% * 0.2872% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1865 (2.20, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.449, support = 3.71, residual support = 12.0: HB2 LEU 68 - HN ASP- 70 5.18 +/- 0.24 71.867% * 43.8494% (0.43 3.67 12.03) = 71.137% kept HG LEU 68 - HN ASP- 70 6.28 +/- 0.33 23.683% * 53.9371% (0.50 3.82 12.03) = 28.835% kept HB2 MET 26 - HN ASP- 70 9.37 +/- 0.64 2.149% * 0.2823% (0.50 0.02 0.02) = 0.014% HG2 GLU- 3 - HN ASP- 70 9.81 +/- 0.19 1.585% * 0.3085% (0.55 0.02 0.02) = 0.011% HG2 PRO 23 - HN ASP- 70 11.78 +/- 0.14 0.519% * 0.2091% (0.37 0.02 0.02) = 0.002% HG2 GLN 49 - HN ASP- 70 16.38 +/- 0.48 0.074% * 0.1260% (0.22 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 70 18.53 +/- 2.10 0.046% * 0.1656% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 70 20.96 +/- 0.51 0.017% * 0.2823% (0.50 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 70 22.36 +/- 0.30 0.011% * 0.3494% (0.62 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 70 21.56 +/- 0.42 0.014% * 0.2390% (0.43 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 70 23.71 +/- 3.46 0.013% * 0.1943% (0.35 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 70 20.09 +/- 0.35 0.021% * 0.0570% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1866 (1.39, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 3.09, residual support = 3.09: HB2 ARG+ 74 - HN GLY 76 5.53 +/- 0.07 97.148% * 97.9930% (0.86 3.09 3.09) = 99.990% kept HB3 LYS+ 58 - HN GLY 76 11.67 +/- 0.19 1.108% * 0.5651% (0.76 0.02 0.02) = 0.007% QG2 THR 10 - HN GLY 76 11.58 +/- 0.16 1.155% * 0.1281% (0.17 0.02 0.02) = 0.002% HG LEU 28 - HN GLY 76 14.44 +/- 0.59 0.316% * 0.2427% (0.33 0.02 0.02) = 0.001% QB ALA 65 - HN GLY 76 17.91 +/- 0.21 0.084% * 0.3661% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN GLY 76 15.67 +/- 0.28 0.189% * 0.1440% (0.19 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 76 59.14 +/-17.35 0.001% * 0.5610% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.66, residual support = 39.5: HB2 ARG+ 74 - HN TYR 77 4.39 +/- 0.17 98.029% * 98.2998% (0.98 3.66 39.45) = 99.993% kept HB3 LYS+ 58 - HN TYR 77 9.15 +/- 0.20 1.236% * 0.4787% (0.87 0.02 18.81) = 0.006% QG2 THR 10 - HN TYR 77 10.69 +/- 0.19 0.475% * 0.1085% (0.20 0.02 0.02) = 0.001% HG LEU 28 - HN TYR 77 13.06 +/- 0.53 0.147% * 0.2056% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN TYR 77 14.40 +/- 0.19 0.081% * 0.1220% (0.22 0.02 0.02) = 0.000% QB ALA 65 - HN TYR 77 16.84 +/- 0.16 0.031% * 0.3102% (0.56 0.02 0.02) = 0.000% QG LYS+ 119 - HN TYR 77 59.96 +/-16.74 0.000% * 0.4752% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1868 (1.66, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.939, support = 3.63, residual support = 30.8: HG LEU 7 - HN TYR 77 4.98 +/- 0.31 80.384% * 51.0341% (0.96 3.57 30.84) = 81.536% kept HB2 LEU 7 - HN TYR 77 6.32 +/- 0.23 19.423% * 47.8268% (0.83 3.87 30.84) = 18.464% kept HG2 LYS+ 34 - HN TYR 77 14.88 +/- 0.35 0.116% * 0.0457% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 77 17.61 +/- 0.88 0.047% * 0.0823% (0.28 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 77 21.37 +/- 2.83 0.024% * 0.1217% (0.41 0.02 0.02) = 0.000% QD LYS+ 99 - HN TYR 77 26.73 +/- 3.23 0.005% * 0.2954% (1.00 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 77 57.60 +/-15.52 0.000% * 0.2935% (0.99 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 77 60.67 +/-17.23 0.000% * 0.1676% (0.56 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 77 63.32 +/-17.95 0.000% * 0.1328% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1869 (0.36, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.66, residual support = 39.5: HB3 ARG+ 74 - HN TYR 77 5.37 +/- 0.19 94.832% * 99.8546% (0.83 3.66 39.45) = 99.992% kept QD2 LEU 31 - HN TYR 77 8.75 +/- 0.24 5.168% * 0.1454% (0.22 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 4 structures by 0.03 A, kept. Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 1.84, residual support = 1.11: HB2 ASP- 6 - HN TYR 77 6.75 +/- 0.23 16.089% * 83.7419% (0.41 3.14 1.85) = 52.750% kept HB2 TYR 5 - HN TYR 77 5.09 +/- 0.27 83.864% * 14.3898% (0.56 0.39 0.27) = 47.248% kept HG2 GLU- 36 - HN TYR 77 21.28 +/- 0.23 0.016% * 1.2864% (0.99 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 77 19.24 +/- 0.63 0.031% * 0.5819% (0.45 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1871 (2.64, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 2.97, residual support = 8.54: HB2 ASP- 75 - HN TYR 77 5.05 +/- 0.13 99.743% * 91.3451% (0.28 2.97 8.54) = 99.995% kept HB3 ASP- 70 - HN TYR 77 14.49 +/- 0.23 0.182% * 1.6057% (0.72 0.02 0.02) = 0.003% HE3 LYS+ 32 - HN TYR 77 17.09 +/- 0.64 0.070% * 1.7706% (0.80 0.02 0.02) = 0.001% QB MET 102 - HN TYR 77 30.82 +/- 3.78 0.003% * 1.6899% (0.76 0.02 0.02) = 0.000% QB ASP- 105 - HN TYR 77 34.44 +/- 5.64 0.002% * 1.9831% (0.89 0.02 0.02) = 0.000% QB ASP- 112 - HN TYR 77 46.22 +/-11.41 0.001% * 1.6057% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 0.02, residual support = 0.02: HA VAL 73 - HN ILE 79 8.15 +/- 0.21 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 0.0199, residual support = 7.56: HB2 TYR 5 - HN ILE 79 8.30 +/- 0.16 23.274% * 59.7922% (0.89 0.02 0.02) = 57.450% kept HB3 PHE 51 - HN ILE 79 6.79 +/- 0.23 76.203% * 13.3414% (0.20 0.02 17.98) = 41.971% kept HG2 GLU- 36 - HN ILE 79 15.62 +/- 0.23 0.522% * 26.8664% (0.40 0.02 0.02) = 0.579% Distance limit 5.50 A violated in 20 structures by 0.99 A, eliminated. Peak unassigned. Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 8.26, residual support = 59.2: HB ILE 79 - HN HIS 80 4.53 +/- 0.07 71.393% * 84.2291% (0.66 8.55 56.38) = 94.859% kept HG3 GLN 49 - HN HIS 80 5.49 +/- 0.20 22.968% * 14.1510% (0.33 2.89 111.07) = 5.127% kept HG3 GLU- 60 - HN HIS 80 8.34 +/- 0.61 2.007% * 0.1855% (0.63 0.02 0.02) = 0.006% QB MET 18 - HN HIS 80 8.93 +/- 0.20 1.220% * 0.1802% (0.61 0.02 0.02) = 0.003% HB ILE 9 - HN HIS 80 8.67 +/- 0.15 1.447% * 0.1057% (0.36 0.02 0.02) = 0.002% HG3 MET 46 - HN HIS 80 10.45 +/- 0.87 0.571% * 0.1536% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN HIS 80 12.72 +/- 0.33 0.146% * 0.1380% (0.47 0.02 0.02) = 0.000% HB2 GLU- 19 - HN HIS 80 13.61 +/- 0.36 0.098% * 0.0559% (0.19 0.02 0.02) = 0.000% HB3 MET 26 - HN HIS 80 13.41 +/- 0.56 0.109% * 0.0398% (0.13 0.02 0.02) = 0.000% QG MET 96 - HN HIS 80 18.50 +/- 1.20 0.017% * 0.1380% (0.47 0.02 0.02) = 0.000% HB VAL 97 - HN HIS 80 19.97 +/- 2.25 0.013% * 0.1536% (0.52 0.02 0.02) = 0.000% QB LYS+ 99 - HN HIS 80 21.18 +/- 2.39 0.009% * 0.1970% (0.66 0.02 0.02) = 0.000% QG MET 102 - HN HIS 80 27.14 +/- 4.04 0.002% * 0.0826% (0.28 0.02 0.02) = 0.000% HB VAL 114 - HN HIS 80 53.50 +/-12.06 0.000% * 0.1901% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1875 (1.80, 9.24, 128.32 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 0.0192, residual support = 0.0192: HG LEU 35 - HN HIS 80 6.97 +/- 0.83 49.505% * 6.2779% (0.13 0.02 0.02) = 39.077% kept HB2 LEU 61 - HN HIS 80 7.92 +/- 0.43 22.358% * 11.9058% (0.25 0.02 0.02) = 33.469% kept HB2 LEU 35 - HN HIS 80 7.94 +/- 0.35 21.986% * 6.2779% (0.13 0.02 0.02) = 17.355% kept HB3 MET 46 - HN HIS 80 10.43 +/- 0.78 4.501% * 10.8208% (0.23 0.02 0.02) = 6.123% kept HD2 LYS+ 20 - HN HIS 80 12.63 +/- 0.27 1.266% * 17.9599% (0.38 0.02 0.02) = 2.860% QB GLU- 3 - HN HIS 80 17.50 +/- 0.18 0.181% * 27.5171% (0.59 0.02 0.02) = 0.625% HB3 LYS+ 66 - HN HIS 80 17.15 +/- 0.19 0.203% * 19.2407% (0.41 0.02 0.02) = 0.492% Distance limit 5.50 A violated in 19 structures by 0.59 A, eliminated. Peak unassigned. Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.608, support = 5.75, residual support = 111.1: HB3 GLN 49 - HN HIS 80 3.55 +/- 0.33 96.845% * 98.0654% (0.61 5.75 111.07) = 99.996% kept HB3 LYS+ 58 - HN HIS 80 7.26 +/- 0.23 1.517% * 0.1253% (0.22 0.02 0.02) = 0.002% HG2 ARG+ 47 - HN HIS 80 8.95 +/- 0.33 0.448% * 0.1297% (0.23 0.02 0.02) = 0.001% QD LYS+ 58 - HN HIS 80 8.77 +/- 0.28 0.481% * 0.1174% (0.21 0.02 0.02) = 0.001% HB2 LEU 57 - HN HIS 80 9.92 +/- 0.39 0.247% * 0.1851% (0.33 0.02 0.02) = 0.000% HB VAL 73 - HN HIS 80 9.91 +/- 0.17 0.233% * 0.1427% (0.25 0.02 0.02) = 0.000% QD LYS+ 66 - HN HIS 80 12.92 +/- 0.25 0.048% * 0.3511% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN HIS 80 12.08 +/- 0.70 0.077% * 0.0666% (0.12 0.02 0.02) = 0.000% HB3 LEU 37 - HN HIS 80 16.14 +/- 0.60 0.013% * 0.3795% (0.68 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN HIS 80 12.88 +/- 0.40 0.050% * 0.0666% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN HIS 80 13.86 +/- 0.35 0.032% * 0.0847% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN HIS 80 16.84 +/- 0.68 0.010% * 0.1297% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HN HIS 80 50.07 +/-11.59 0.000% * 0.1563% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1877 (1.44, 9.24, 128.32 ppm): 7 chemical-shift based assignments, quality = 0.476, support = 3.7, residual support = 19.4: HG2 ARG+ 78 - HN HIS 80 4.80 +/- 0.72 58.767% * 52.0078% (0.63 2.12 1.53) = 67.298% kept HG12 ILE 79 - HN HIS 80 5.31 +/- 0.12 32.071% * 46.1788% (0.17 6.97 56.38) = 32.610% kept HB3 LYS+ 58 - HN HIS 80 7.26 +/- 0.23 5.015% * 0.5304% (0.68 0.02 0.02) = 0.059% HG13 ILE 9 - HN HIS 80 8.76 +/- 0.26 1.626% * 0.5208% (0.66 0.02 0.02) = 0.019% HG2 LYS+ 58 - HN HIS 80 8.68 +/- 0.90 1.962% * 0.2586% (0.33 0.02 0.02) = 0.011% QB ALA 13 - HN HIS 80 10.64 +/- 0.14 0.496% * 0.3223% (0.41 0.02 2.46) = 0.004% HG3 LYS+ 66 - HN HIS 80 14.97 +/- 0.25 0.063% * 0.1812% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 2.8, residual support = 29.7: QG2 THR 10 - HN HIS 80 4.68 +/- 0.33 52.539% * 27.9465% (0.63 1.30 9.34) = 48.947% kept QB ALA 81 - HN HIS 80 4.87 +/- 0.08 41.375% * 32.4571% (0.21 4.56 54.92) = 44.768% kept QG2 THR 11 - HN HIS 80 6.96 +/- 0.11 4.860% * 38.7289% (0.57 2.01 9.35) = 6.274% kept HG3 LYS+ 32 - HN HIS 80 10.86 +/- 1.25 0.469% * 0.4519% (0.66 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN HIS 80 11.39 +/- 0.23 0.256% * 0.3348% (0.49 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN HIS 80 10.17 +/- 0.21 0.502% * 0.0807% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1879 (2.26, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 0.0191, residual support = 12.2: HB2 GLN 49 - HN ALA 81 6.11 +/- 0.54 55.876% * 24.3027% (0.91 0.02 14.46) = 84.283% kept HG2 MET 46 - HN ALA 81 6.45 +/- 0.32 41.152% * 4.4102% (0.16 0.02 0.02) = 11.264% kept HB VAL 84 - HN ALA 81 11.26 +/- 0.14 1.391% * 25.1265% (0.94 0.02 0.02) = 2.169% HB3 TYR 22 - HN ALA 81 12.24 +/- 0.23 0.864% * 25.1265% (0.94 0.02 0.02) = 1.347% HG2 GLU- 19 - HN ALA 81 12.64 +/- 0.25 0.717% * 21.0341% (0.79 0.02 0.02) = 0.937% Distance limit 5.50 A violated in 8 structures by 0.13 A, eliminated. Peak unassigned. Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.854, support = 4.42, residual support = 17.3: HB ILE 79 - HN ALA 81 6.00 +/- 0.06 37.510% * 78.6845% (0.92 4.84 19.80) = 84.643% kept HB ILE 9 - HN ALA 81 6.30 +/- 0.26 28.227% * 18.6533% (0.49 2.14 3.40) = 15.100% kept QB MET 18 - HN ALA 81 6.81 +/- 0.21 17.574% * 0.2976% (0.84 0.02 0.02) = 0.150% HG3 MET 46 - HN ALA 81 7.74 +/- 0.37 8.636% * 0.2536% (0.72 0.02 0.02) = 0.063% HG3 GLN 49 - HN ALA 81 8.51 +/- 0.32 4.836% * 0.1615% (0.46 0.02 14.46) = 0.022% HG3 GLU- 60 - HN ALA 81 10.24 +/- 0.61 1.607% * 0.3063% (0.87 0.02 0.02) = 0.014% HB3 LYS+ 34 - HN ALA 81 11.08 +/- 0.31 0.959% * 0.2279% (0.65 0.02 0.02) = 0.006% HB2 GLU- 19 - HN ALA 81 13.05 +/- 0.31 0.355% * 0.0923% (0.26 0.02 0.02) = 0.001% HB3 MET 26 - HN ALA 81 14.71 +/- 0.53 0.175% * 0.0657% (0.19 0.02 0.02) = 0.000% QB LYS+ 99 - HN ALA 81 20.68 +/- 2.76 0.031% * 0.3253% (0.92 0.02 0.02) = 0.000% QG MET 96 - HN ALA 81 18.94 +/- 1.51 0.043% * 0.2279% (0.65 0.02 0.02) = 0.000% HB VAL 97 - HN ALA 81 20.26 +/- 2.43 0.034% * 0.2536% (0.72 0.02 0.02) = 0.000% QG MET 102 - HN ALA 81 25.79 +/- 4.59 0.012% * 0.1364% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN ALA 81 51.32 +/-12.31 0.000% * 0.3139% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1881 (1.84, 8.69, 131.78 ppm): 9 chemical-shift based assignments, quality = 0.591, support = 2.13, residual support = 11.5: HB VAL 82 - HN ALA 81 5.02 +/- 0.56 32.651% * 46.6152% (0.53 2.84 21.04) = 48.051% kept HG LEU 35 - HN ALA 81 5.26 +/- 0.98 34.475% * 34.2950% (0.65 1.72 2.67) = 37.326% kept HB2 LEU 35 - HN ALA 81 5.47 +/- 0.69 27.308% * 16.8916% (0.65 0.85 2.67) = 14.563% kept QB LYS+ 32 - HN ALA 81 7.50 +/- 0.32 2.919% * 0.3283% (0.53 0.02 0.02) = 0.030% HB3 MET 46 - HN ALA 81 8.45 +/- 0.61 1.568% * 0.2823% (0.46 0.02 0.02) = 0.014% HG2 LYS+ 32 - HN ALA 81 10.53 +/- 0.43 0.388% * 0.5748% (0.93 0.02 0.02) = 0.007% HB2 LEU 50 - HN ALA 81 10.75 +/- 0.19 0.328% * 0.5786% (0.94 0.02 0.02) = 0.006% HG3 PRO 17 - HN ALA 81 11.24 +/- 0.54 0.268% * 0.3051% (0.49 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN ALA 81 13.20 +/- 0.28 0.095% * 0.1291% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.206, support = 6.12, residual support = 32.8: QG2 THR 10 - HN ALA 81 3.96 +/- 0.28 87.895% * 23.1299% (0.13 6.77 37.84) = 85.856% kept HG13 ILE 9 - HN ALA 81 6.79 +/- 0.32 4.054% * 46.4340% (0.72 2.45 3.40) = 7.950% kept HG2 ARG+ 78 - HN ALA 81 6.56 +/- 0.43 5.074% * 28.6469% (0.61 1.79 0.02) = 6.139% kept QB ALA 13 - HN ALA 81 7.11 +/- 0.14 2.706% * 0.4440% (0.84 0.02 0.02) = 0.051% HB3 LYS+ 58 - HN ALA 81 11.55 +/- 0.24 0.153% * 0.4907% (0.93 0.02 0.02) = 0.003% HG2 LYS+ 58 - HN ALA 81 12.93 +/- 0.89 0.085% * 0.3965% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN ALA 81 17.84 +/- 0.28 0.011% * 0.3203% (0.61 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 81 16.06 +/- 0.29 0.021% * 0.1377% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1883 (1.27, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.445, support = 6.77, residual support = 37.8: QG2 THR 10 - HN ALA 81 3.96 +/- 0.28 93.164% * 96.1952% (0.45 6.77 37.84) = 99.975% kept HG13 ILE 79 - HN ALA 81 7.81 +/- 0.05 1.715% * 0.5669% (0.89 0.02 19.80) = 0.011% HG LEU 31 - HN ALA 81 7.96 +/- 0.67 1.699% * 0.3877% (0.61 0.02 0.02) = 0.007% HG12 ILE 48 - HN ALA 81 7.44 +/- 0.22 2.356% * 0.1186% (0.19 0.02 28.69) = 0.003% HG LEU 50 - HN ALA 81 10.31 +/- 0.17 0.329% * 0.5005% (0.79 0.02 0.02) = 0.002% HB3 LEU 31 - HN ALA 81 10.33 +/- 0.31 0.338% * 0.3877% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 81 11.55 +/- 0.24 0.164% * 0.1455% (0.23 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 81 13.75 +/- 0.31 0.059% * 0.2917% (0.46 0.02 0.02) = 0.000% HB3 LEU 61 - HN ALA 81 12.12 +/- 0.69 0.126% * 0.1186% (0.19 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 81 15.11 +/- 1.44 0.043% * 0.1334% (0.21 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 81 21.62 +/- 3.09 0.007% * 0.5669% (0.89 0.02 0.02) = 0.000% QB ALA 116 - HN ALA 81 47.44 +/-10.62 0.000% * 0.5874% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (2.22, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 4.42, residual support = 17.2: HG2 MET 46 - HN VAL 82 3.12 +/- 0.15 99.008% * 97.9497% (0.61 4.42 17.17) = 99.994% kept HG2 GLN 49 - HN VAL 82 7.25 +/- 0.79 0.852% * 0.6402% (0.88 0.02 2.95) = 0.006% HG3 GLU- 36 - HN VAL 82 9.62 +/- 0.50 0.127% * 0.2896% (0.40 0.02 0.02) = 0.000% QG GLU- 94 - HN VAL 82 14.45 +/- 0.92 0.011% * 0.5603% (0.77 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 82 19.28 +/- 0.36 0.002% * 0.5603% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1885 (1.48, 8.62, 118.62 ppm): 6 chemical-shift based assignments, quality = 0.502, support = 5.13, residual support = 45.8: HB3 ARG+ 47 - HN VAL 82 2.98 +/- 0.22 99.831% * 97.5721% (0.50 5.13 45.79) = 99.999% kept HG12 ILE 79 - HN VAL 82 10.01 +/- 0.06 0.075% * 0.4074% (0.54 0.02 0.02) = 0.000% QG LYS+ 33 - HN VAL 82 11.88 +/- 0.46 0.028% * 0.4614% (0.61 0.02 0.02) = 0.000% HG12 ILE 9 - HN VAL 82 10.94 +/- 0.51 0.048% * 0.2521% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 82 12.95 +/- 0.38 0.016% * 0.6368% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN VAL 82 18.12 +/- 0.35 0.002% * 0.6702% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 4.2, residual support = 56.6: HG3 MET 46 - HN VAL 84 4.76 +/- 0.59 96.918% * 95.6378% (0.57 4.20 56.57) = 99.991% kept HG3 GLU- 60 - HN VAL 84 10.32 +/- 0.61 1.298% * 0.3156% (0.40 0.02 0.02) = 0.004% QB LYS+ 99 - HN VAL 84 15.92 +/- 4.09 0.952% * 0.1233% (0.15 0.02 0.02) = 0.001% HB ILE 9 - HN VAL 84 14.59 +/- 0.27 0.146% * 0.6106% (0.76 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN VAL 84 15.06 +/- 0.19 0.119% * 0.5112% (0.64 0.02 0.02) = 0.001% HB2 LYS+ 33 - HN VAL 84 12.92 +/- 0.64 0.288% * 0.1567% (0.20 0.02 0.02) = 0.000% QG MET 102 - HN VAL 84 20.90 +/- 5.71 0.066% * 0.6659% (0.83 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 84 19.15 +/- 0.50 0.030% * 0.6977% (0.87 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 84 14.49 +/- 0.32 0.154% * 0.1233% (0.15 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 84 21.75 +/- 0.18 0.013% * 0.7024% (0.88 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 84 20.80 +/- 0.35 0.017% * 0.4554% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 1887 (1.84, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.438, support = 5.82, residual support = 49.4: HB3 MET 46 - HN VAL 84 5.25 +/- 0.30 67.459% * 63.3783% (0.43 6.27 56.57) = 86.573% kept HB VAL 82 - HN VAL 84 6.71 +/- 0.82 19.019% * 34.6786% (0.50 2.95 2.85) = 13.356% kept QB LYS+ 32 - HN VAL 84 7.29 +/- 0.29 9.531% * 0.2352% (0.50 0.02 0.02) = 0.045% HB2 LEU 35 - HN VAL 84 9.43 +/- 0.45 2.038% * 0.2853% (0.61 0.02 0.02) = 0.012% HG2 LYS+ 32 - HN VAL 84 10.55 +/- 0.40 1.044% * 0.4117% (0.87 0.02 0.02) = 0.009% HG LEU 35 - HN VAL 84 11.11 +/- 0.48 0.790% * 0.2853% (0.61 0.02 0.02) = 0.005% HB2 LEU 50 - HN VAL 84 16.86 +/- 0.38 0.062% * 0.4145% (0.88 0.02 0.02) = 0.001% HG3 PRO 17 - HN VAL 84 20.21 +/- 0.43 0.021% * 0.2185% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 84 18.57 +/- 0.56 0.035% * 0.0925% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.143, support = 4.45, residual support = 42.7: O HA THR 85 - HN GLY 86 3.40 +/- 0.06 58.855% * 83.7879% (0.16 4.45 46.86) = 89.283% kept HA VAL 84 - HN GLY 86 3.62 +/- 0.17 40.784% * 14.5129% (0.03 4.40 8.08) = 10.716% kept HA GLU- 89 - HN GLY 86 8.76 +/- 0.62 0.222% * 0.1415% (0.06 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLY 86 11.05 +/- 1.37 0.093% * 0.1415% (0.06 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 86 12.64 +/- 0.49 0.023% * 0.1415% (0.06 0.02 0.02) = 0.000% HB THR 14 - HN GLY 86 14.57 +/- 0.43 0.010% * 0.1164% (0.05 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 86 20.04 +/- 4.83 0.008% * 0.1415% (0.06 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 86 19.45 +/- 3.25 0.004% * 0.0840% (0.04 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 86 26.34 +/- 0.32 0.000% * 0.3481% (0.15 0.02 0.02) = 0.000% HA THR 2 - HN GLY 86 33.34 +/- 0.50 0.000% * 0.3382% (0.14 0.02 0.02) = 0.000% HB THR 2 - HN GLY 86 32.87 +/- 0.63 0.000% * 0.1415% (0.06 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 86 61.19 +/-10.89 0.000% * 0.1048% (0.04 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1889 (4.77, 8.21, 110.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1890 (1.22, 8.21, 110.69 ppm): 3 chemical-shift based assignments, quality = 0.156, support = 5.22, residual support = 46.9: QG2 THR 85 - HN GLY 86 2.89 +/- 0.43 99.969% * 99.6323% (0.16 5.22 46.86) = 100.000% kept QG2 THR 10 - HN GLY 86 12.20 +/- 0.27 0.028% * 0.2364% (0.10 0.02 0.02) = 0.000% HB3 LEU 61 - HN GLY 86 17.78 +/- 0.73 0.003% * 0.1314% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1891 (3.92, 8.21, 110.69 ppm): 6 chemical-shift based assignments, quality = 0.152, support = 2.5, residual support = 5.56: O QA GLY 86 - HN GLY 86 2.22 +/- 0.02 98.192% * 97.3696% (0.15 2.50 5.56) = 99.994% kept QA GLY 87 - HN GLY 86 4.36 +/- 0.13 1.794% * 0.3025% (0.06 0.02 0.59) = 0.006% HA GLU- 36 - HN GLY 86 9.80 +/- 0.39 0.014% * 0.3313% (0.06 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 86 20.29 +/- 0.53 0.000% * 0.4563% (0.09 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 86 23.35 +/- 0.43 0.000% * 0.7778% (0.15 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 86 27.04 +/- 0.37 0.000% * 0.7624% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1892 (8.64, 8.21, 110.69 ppm): 5 chemical-shift based assignments, quality = 0.137, support = 5.77, residual support = 46.9: T HN THR 85 - HN GLY 86 2.49 +/- 0.20 90.428% * 99.4254% (0.14 5.77 46.86) = 99.979% kept T HN VAL 84 - HN GLY 86 3.75 +/- 0.22 9.494% * 0.1935% (0.08 0.02 8.08) = 0.020% HN VAL 82 - HN GLY 86 8.23 +/- 0.23 0.076% * 0.1935% (0.08 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 15.65 +/- 0.43 0.002% * 0.0885% (0.04 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 37.74 +/- 2.64 0.000% * 0.0991% (0.04 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1893 (2.19, 8.34, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.06, residual support = 14.4: QG GLU- 89 - HN ASN 88 4.91 +/- 0.35 98.864% * 92.7165% (0.97 2.06 14.36) = 99.995% kept HG3 GLU- 36 - HN ASN 88 13.08 +/- 0.48 0.293% * 0.6300% (0.68 0.02 0.02) = 0.002% HB2 GLU- 36 - HN ASN 88 12.82 +/- 0.22 0.337% * 0.3442% (0.37 0.02 0.02) = 0.001% QG GLU- 101 - HN ASN 88 21.87 +/- 5.31 0.078% * 0.7660% (0.83 0.02 0.02) = 0.001% HB ILE 48 - HN ASN 88 13.55 +/- 0.96 0.320% * 0.1815% (0.20 0.02 0.02) = 0.001% QG GLU- 98 - HN ASN 88 19.63 +/- 2.98 0.066% * 0.7009% (0.76 0.02 0.02) = 0.001% HG LEU 68 - HN ASN 88 22.86 +/- 0.93 0.011% * 0.8989% (0.97 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASN 88 23.72 +/- 0.42 0.009% * 0.8466% (0.92 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASN 88 24.36 +/- 1.20 0.008% * 0.8466% (0.92 0.02 0.02) = 0.000% HB2 MET 26 - HN ASN 88 24.21 +/- 0.56 0.008% * 0.8989% (0.97 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASN 88 32.38 +/- 0.81 0.001% * 0.9150% (0.99 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASN 88 27.05 +/- 0.43 0.004% * 0.2550% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.903, support = 0.0197, residual support = 0.0197: QG2 THR 85 - HN ASN 88 5.74 +/- 0.32 97.740% * 39.1395% (0.92 0.02 0.02) = 98.602% kept QG2 THR 10 - HN ASN 88 11.19 +/- 0.44 1.973% * 25.0415% (0.59 0.02 0.02) = 1.274% HB3 LEU 61 - HN ASN 88 17.77 +/- 0.89 0.127% * 27.4283% (0.64 0.02 0.02) = 0.090% HG LEU 31 - HN ASN 88 17.01 +/- 0.98 0.160% * 8.3908% (0.20 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 12 structures by 0.27 A, eliminated. Peak unassigned. Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 2.96, residual support = 5.7: QB ALA 13 - HD22 ASN 88 4.75 +/- 0.30 96.903% * 96.8833% (0.81 2.96 5.70) = 99.995% kept QG2 THR 10 - HD22 ASN 88 9.02 +/- 0.72 2.755% * 0.1008% (0.12 0.02 0.02) = 0.003% HG13 ILE 9 - HD22 ASN 88 14.68 +/- 0.80 0.134% * 0.5584% (0.69 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD22 ASN 88 15.12 +/- 1.15 0.123% * 0.4727% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD22 ASN 88 18.58 +/- 1.31 0.036% * 0.7240% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 88 20.07 +/- 1.51 0.023% * 0.5850% (0.72 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 88 19.84 +/- 0.81 0.021% * 0.2031% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 88 24.77 +/- 1.09 0.006% * 0.4727% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1896 (1.98, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.283, support = 0.0171, residual support = 0.0171: HB2 MET 46 - HN ASP- 90 11.38 +/- 1.20 76.438% * 5.3430% (0.25 0.02 0.02) = 63.296% kept HB3 GLU- 36 - HN ASP- 90 16.46 +/- 1.06 8.363% * 10.8798% (0.50 0.02 0.02) = 14.101% kept HB2 LYS+ 33 - HN ASP- 90 19.29 +/- 1.16 3.313% * 15.3877% (0.71 0.02 0.02) = 7.902% kept HG2 PRO 17 - HN ASP- 90 22.79 +/- 1.63 1.253% * 19.0469% (0.88 0.02 0.02) = 3.700% HB ILE 9 - HN ASP- 90 18.70 +/- 1.57 4.027% * 5.3430% (0.25 0.02 0.02) = 3.335% QG MET 102 - HN ASP- 90 25.80 +/- 5.77 2.584% * 7.2123% (0.33 0.02 0.02) = 2.889% HB3 MET 26 - HN ASP- 90 23.50 +/- 1.82 1.025% * 12.4315% (0.57 0.02 0.02) = 1.975% HB3 LYS+ 34 - HN ASP- 90 21.14 +/- 1.32 1.870% * 3.3655% (0.16 0.02 0.02) = 0.975% HB2 GLU- 19 - HN ASP- 90 25.70 +/- 1.66 0.600% * 10.1105% (0.47 0.02 0.02) = 0.940% HG3 PRO 23 - HN ASP- 90 26.21 +/- 1.48 0.527% * 10.8798% (0.50 0.02 0.02) = 0.889% Distance limit 5.50 A violated in 20 structures by 5.60 A, eliminated. Peak unassigned. Peak 1897 (1.85, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 0.0193, residual support = 0.0193: HB VAL 82 - HN ASP- 90 8.67 +/- 0.86 42.020% * 15.2178% (0.89 0.02 0.02) = 57.887% kept QB GLU- 60 - HN ASP- 90 8.71 +/- 1.54 43.404% * 8.0064% (0.47 0.02 0.02) = 31.459% kept QB LYS+ 32 - HN ASP- 90 12.23 +/- 1.11 5.123% * 15.2178% (0.89 0.02 0.02) = 7.058% kept HG2 LYS+ 32 - HN ASP- 90 15.89 +/- 1.17 1.074% * 7.4073% (0.43 0.02 0.02) = 0.720% HB VAL 39 - HN ASP- 90 13.05 +/- 1.07 3.699% * 2.0595% (0.12 0.02 0.02) = 0.690% HB2 LYS+ 58 - HN ASP- 90 17.58 +/- 2.07 0.550% * 12.1855% (0.71 0.02 0.02) = 0.607% HB2 LEU 50 - HN ASP- 90 16.88 +/- 2.13 0.708% * 9.2301% (0.54 0.02 0.02) = 0.591% HB2 LEU 35 - HN ASP- 90 14.87 +/- 1.27 1.605% * 2.3480% (0.14 0.02 0.02) = 0.341% HG3 PRO 17 - HN ASP- 90 21.71 +/- 1.66 0.160% * 15.1841% (0.89 0.02 0.02) = 0.220% HG LEU 35 - HN ASP- 90 15.97 +/- 1.80 1.024% * 2.3480% (0.14 0.02 0.02) = 0.218% QB GLU- 98 - HN ASP- 90 18.96 +/- 2.94 0.593% * 3.3880% (0.20 0.02 0.02) = 0.182% HB2 LYS+ 69 - HN ASP- 90 27.31 +/- 1.70 0.041% * 7.4073% (0.43 0.02 0.02) = 0.027% Distance limit 5.34 A violated in 19 structures by 2.15 A, eliminated. Peak unassigned. Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 1.87, residual support = 1.87: QB ASN 88 - HN ASP- 90 5.02 +/- 0.66 99.924% * 98.2741% (0.87 1.87 1.87) = 99.999% kept HG2 GLU- 36 - HN ASP- 90 17.08 +/- 0.99 0.071% * 0.6926% (0.57 0.02 0.02) = 0.001% HB2 ASP- 6 - HN ASP- 90 26.44 +/- 1.95 0.005% * 1.0333% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.05 A, kept. Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.323, support = 1.23, residual support = 1.11: QA GLY 87 - HN ASP- 90 4.96 +/- 0.45 93.351% * 63.3688% (0.33 1.27 1.14) = 96.959% kept QA GLY 86 - HN ASP- 90 7.84 +/- 0.61 6.400% * 28.9413% (0.86 0.23 0.02) = 3.036% HA GLU- 36 - HN ASP- 90 14.24 +/- 1.04 0.212% * 1.0946% (0.36 0.02 0.02) = 0.004% HB3 SER 27 - HN ASP- 90 21.14 +/- 1.18 0.020% * 1.5073% (0.50 0.02 0.02) = 0.001% HD3 PRO 23 - HN ASP- 90 24.63 +/- 1.52 0.009% * 2.5694% (0.86 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 90 25.62 +/- 2.09 0.008% * 2.5186% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 3.02, residual support = 27.0: O HB2 ASP- 93 - HN ASP- 93 2.68 +/- 0.49 99.708% * 98.9885% (0.51 3.02 26.96) = 99.999% kept HB2 ASP- 44 - HN ASP- 93 8.52 +/- 1.65 0.291% * 0.3845% (0.30 0.02 0.02) = 0.001% HB3 PHE 51 - HN ASP- 93 20.89 +/- 0.81 0.001% * 0.6270% (0.48 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1901 (2.58, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.318, support = 3.02, residual support = 27.0: O HB3 ASP- 93 - HN ASP- 93 3.31 +/- 0.30 99.663% * 96.7344% (0.32 3.02 26.96) = 99.999% kept HB3 ASP- 44 - HN ASP- 93 9.76 +/- 1.83 0.327% * 0.3260% (0.16 0.02 0.02) = 0.001% HB3 HIS 80 - HN ASP- 93 16.75 +/- 0.72 0.007% * 0.5556% (0.28 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 93 21.81 +/- 0.99 0.001% * 1.0537% (0.52 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 93 22.49 +/- 0.68 0.001% * 0.8071% (0.40 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 93 26.66 +/- 0.71 0.000% * 0.3602% (0.18 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 93 26.59 +/- 0.75 0.000% * 0.1629% (0.08 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1902 (1.29, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.419, support = 2.49, residual support = 4.98: QG LYS+ 92 - HN ASP- 93 3.91 +/- 0.53 99.286% * 94.0293% (0.42 2.49 4.98) = 99.995% kept HG12 ILE 48 - HN ASP- 93 9.88 +/- 1.10 0.518% * 0.7211% (0.40 0.02 0.02) = 0.004% QG LYS+ 99 - HN ASP- 93 14.90 +/- 2.94 0.088% * 0.7211% (0.40 0.02 0.02) = 0.001% HB3 LEU 31 - HN ASP- 93 15.87 +/- 1.00 0.030% * 0.9352% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 93 15.76 +/- 0.71 0.029% * 0.4062% (0.23 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 93 18.12 +/- 0.73 0.012% * 0.7211% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 93 16.84 +/- 0.84 0.020% * 0.2932% (0.16 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 93 23.10 +/- 0.72 0.003% * 0.9352% (0.52 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 93 18.59 +/- 0.81 0.011% * 0.2353% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ASP- 93 26.21 +/- 0.89 0.001% * 0.3541% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 93 49.39 +/- 6.16 0.000% * 0.6481% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1903 (1.68, 8.24, 122.29 ppm): 4 chemical-shift based assignments, quality = 0.296, support = 0.02, residual support = 0.02: QD LYS+ 99 - HN ASP- 93 14.67 +/- 3.28 73.863% * 34.5848% (0.32 0.02 0.02) = 83.915% kept HG LEU 7 - HN ASP- 93 20.69 +/- 1.03 12.731% * 23.4419% (0.22 0.02 0.02) = 9.803% kept HB2 LEU 7 - HN ASP- 93 20.46 +/- 0.75 13.362% * 14.2183% (0.13 0.02 0.02) = 6.241% kept QB LYS+ 118 - HN ASP- 93 57.03 +/- 8.37 0.044% * 27.7550% (0.25 0.02 0.02) = 0.040% Distance limit 5.08 A violated in 20 structures by 8.65 A, eliminated. Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.488, support = 0.0192, residual support = 0.0192: HB2 MET 46 - HN ASP- 93 10.29 +/- 1.37 77.005% * 23.1815% (0.52 0.02 0.02) = 82.912% kept HB3 GLU- 36 - HN ASP- 93 14.77 +/- 1.48 8.668% * 20.1083% (0.45 0.02 0.02) = 8.095% kept HB2 LYS+ 33 - HN ASP- 93 15.30 +/- 1.40 7.434% * 14.9962% (0.34 0.02 0.02) = 5.178% kept HB2 LEU 71 - HN ASP- 93 16.68 +/- 0.71 5.585% * 11.2836% (0.25 0.02 0.02) = 2.927% HG3 PRO 23 - HN ASP- 93 22.19 +/- 0.82 0.827% * 20.1083% (0.45 0.02 0.02) = 0.772% HG2 PRO 17 - HN ASP- 93 27.26 +/- 1.00 0.246% * 5.1610% (0.12 0.02 0.02) = 0.059% HB3 GLU- 19 - HN ASP- 93 27.37 +/- 0.91 0.236% * 5.1610% (0.12 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 20 structures by 4.45 A, eliminated. Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 2.74, residual support = 10.6: QG GLU- 94 - HN GLU- 94 3.85 +/- 0.56 99.176% * 97.8446% (0.77 2.74 10.64) = 99.997% kept HG2 MET 46 - HN GLU- 94 12.28 +/- 1.19 0.143% * 0.8061% (0.87 0.02 0.02) = 0.001% HB VAL 84 - HN GLU- 94 10.09 +/- 0.97 0.465% * 0.2286% (0.25 0.02 0.02) = 0.001% HG2 GLN 49 - HN GLU- 94 11.82 +/- 0.45 0.144% * 0.4003% (0.43 0.02 0.02) = 0.001% HB2 GLN 49 - HN GLU- 94 13.92 +/- 0.73 0.056% * 0.3086% (0.33 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLU- 94 18.37 +/- 0.45 0.010% * 0.1831% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 94 20.71 +/- 0.41 0.005% * 0.2286% (0.25 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1906 (2.08, 8.56, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.558, support = 0.0198, residual support = 0.0198: HB2 LEU 28 - HN GLU- 94 8.15 +/- 0.59 80.969% * 14.1098% (0.50 0.02 0.02) = 74.958% kept HB VAL 43 - HN GLU- 94 11.92 +/- 1.44 10.092% * 24.4288% (0.87 0.02 0.02) = 16.175% kept HB2 LEU 31 - HN GLU- 94 12.06 +/- 0.62 7.952% * 15.1161% (0.54 0.02 0.02) = 7.886% kept HB VAL 38 - HN GLU- 94 18.56 +/- 0.74 0.601% * 15.1161% (0.54 0.02 0.02) = 0.596% HB2 GLN 56 - HN GLU- 94 21.55 +/- 0.50 0.251% * 14.1098% (0.50 0.02 0.02) = 0.232% HG3 GLN 56 - HN GLU- 94 23.93 +/- 0.76 0.135% * 17.1193% (0.61 0.02 0.02) = 0.152% Distance limit 5.21 A violated in 20 structures by 2.67 A, eliminated. Peak unassigned. Peak 1907 (2.71, 8.56, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 4.39, residual support = 25.5: HB2 ASP- 93 - HN GLU- 94 3.85 +/- 0.48 99.453% * 99.3016% (0.85 4.39 25.47) = 99.999% kept HB2 ASP- 44 - HN GLU- 94 9.62 +/- 0.56 0.541% * 0.2655% (0.50 0.02 0.02) = 0.001% HB3 PHE 51 - HN GLU- 94 20.12 +/- 0.58 0.006% * 0.4329% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1908 (2.59, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 3.34, residual support = 8.3: HB3 ASP- 93 - HN SER 95 5.10 +/- 0.63 84.540% * 97.1997% (0.79 3.35 8.30) = 99.962% kept QB ASN 29 - HN SER 95 7.19 +/- 0.83 14.833% * 0.1999% (0.27 0.02 0.76) = 0.036% QE LYS+ 99 - HN SER 95 12.93 +/- 1.84 0.530% * 0.2210% (0.30 0.02 0.02) = 0.001% HB3 HIS 80 - HN SER 95 18.71 +/- 0.80 0.040% * 0.5411% (0.74 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 95 19.86 +/- 0.70 0.028% * 0.6350% (0.86 0.02 0.02) = 0.000% QG MET 18 - HN SER 95 22.50 +/- 0.71 0.013% * 0.5411% (0.74 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 95 24.41 +/- 0.81 0.008% * 0.4191% (0.57 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 95 25.19 +/- 0.78 0.007% * 0.2431% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 4.38, residual support = 25.5: HB3 ASP- 93 - HN GLU- 94 3.52 +/- 0.38 99.798% * 97.7259% (0.54 4.38 25.47) = 99.999% kept HB3 ASP- 44 - HN GLU- 94 10.45 +/- 0.79 0.184% * 0.2270% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 94 16.78 +/- 0.66 0.010% * 0.3869% (0.47 0.02 0.02) = 0.000% HB3 TYR 5 - HN GLU- 94 19.75 +/- 0.42 0.004% * 0.5620% (0.68 0.02 0.02) = 0.000% QG MET 18 - HN GLU- 94 21.73 +/- 0.66 0.002% * 0.7338% (0.88 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLU- 94 24.01 +/- 0.51 0.001% * 0.2509% (0.30 0.02 0.02) = 0.000% HB3 ASP- 6 - HN GLU- 94 24.59 +/- 0.48 0.001% * 0.1135% (0.14 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1910 (4.51, 8.42, 116.59 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 2.41, residual support = 8.34: HA ASP- 93 - HN SER 95 5.04 +/- 0.53 27.059% * 73.9859% (0.88 3.35 8.30) = 58.621% kept HA MET 96 - HN SER 95 4.40 +/- 0.36 59.261% * 23.7904% (0.87 1.08 8.42) = 41.282% kept HA THR 62 - HN SER 95 6.06 +/- 0.93 12.758% * 0.2506% (0.50 0.02 0.02) = 0.094% HA SER 45 - HN SER 95 9.84 +/- 1.15 0.652% * 0.0876% (0.17 0.02 0.02) = 0.002% HA ASP- 90 - HN SER 95 14.06 +/- 0.48 0.055% * 0.3215% (0.64 0.02 0.02) = 0.001% HA PHE 91 - HN SER 95 11.45 +/- 0.65 0.178% * 0.0775% (0.15 0.02 0.02) = 0.000% HA THR 41 - HN SER 95 17.47 +/- 1.14 0.017% * 0.2506% (0.50 0.02 0.02) = 0.000% HB THR 11 - HN SER 95 19.19 +/- 0.79 0.009% * 0.4188% (0.83 0.02 0.02) = 0.000% HA PRO 23 - HN SER 95 20.76 +/- 0.59 0.005% * 0.1985% (0.39 0.02 0.02) = 0.000% HA THR 14 - HN SER 95 26.13 +/- 0.79 0.001% * 0.3970% (0.79 0.02 0.02) = 0.000% HA ALA 13 - HN SER 95 23.55 +/- 0.76 0.002% * 0.1231% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 95 23.12 +/- 0.71 0.003% * 0.0986% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1912 (1.69, 8.38, 124.36 ppm): 7 chemical-shift based assignments, quality = 0.142, support = 0.0187, residual support = 0.0187: QB LYS+ 92 - HN GLU- 98 13.31 +/- 2.06 45.229% * 17.6272% (0.18 0.02 0.02) = 66.730% kept HD2 LYS+ 33 - HN GLU- 98 13.04 +/- 1.68 48.410% * 6.6157% (0.07 0.02 0.02) = 26.806% kept HG LEU 37 - HN GLU- 98 19.71 +/- 1.91 4.524% * 8.4853% (0.09 0.02 0.02) = 3.213% HB VAL 4 - HN GLU- 98 26.37 +/- 2.80 1.283% * 20.8705% (0.22 0.02 0.02) = 2.241% QD LYS+ 109 - HN GLU- 98 29.20 +/- 2.78 0.514% * 22.5585% (0.24 0.02 0.02) = 0.970% QB LYS+ 119 - HN GLU- 98 53.52 +/- 6.99 0.021% * 11.9214% (0.12 0.02 0.02) = 0.021% QB LYS+ 120 - HN GLU- 98 56.40 +/- 8.21 0.019% * 11.9214% (0.12 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 1913 (3.00, 8.14, 121.54 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.89, residual support = 51.8: O HB2 TYR 100 - HN TYR 100 3.45 +/- 0.27 99.956% * 96.0479% (0.38 3.89 51.76) = 100.000% kept HE2 LYS+ 32 - HN TYR 100 15.51 +/- 2.65 0.024% * 0.3338% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 100 21.39 +/- 4.07 0.007% * 0.5454% (0.42 0.02 0.02) = 0.000% HB2 TYR 100 - HN TYR 107 19.96 +/- 1.55 0.003% * 0.5087% (0.39 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 100 20.66 +/- 4.45 0.008% * 0.1530% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN TYR 107 31.19 +/- 6.37 0.001% * 0.3440% (0.27 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 107 36.82 +/- 7.76 0.000% * 0.5622% (0.44 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 100 31.43 +/- 2.46 0.000% * 0.4935% (0.38 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 37.04 +/- 7.75 0.000% * 0.1577% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 100 29.91 +/- 2.43 0.000% * 0.1699% (0.13 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 107 44.53 +/- 7.95 0.000% * 0.5087% (0.39 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 107 45.34 +/- 6.78 0.000% * 0.1751% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1914 (1.66, 8.14, 121.54 ppm): 18 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 6.43: QD LYS+ 99 - HN TYR 100 4.08 +/- 0.67 99.904% * 89.4349% (0.43 1.78 6.43) = 100.000% kept QD LYS+ 92 - HN TYR 100 18.54 +/- 3.08 0.035% * 0.4148% (0.18 0.02 0.02) = 0.000% QD LYS+ 99 - HN TYR 107 21.28 +/- 2.48 0.006% * 1.0378% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 100 19.20 +/- 2.94 0.023% * 0.1557% (0.07 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 100 21.06 +/- 3.45 0.011% * 0.2806% (0.12 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 100 25.91 +/- 2.66 0.003% * 0.9738% (0.41 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 100 25.59 +/- 2.65 0.003% * 0.8428% (0.36 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 107 35.18 +/- 4.64 0.003% * 0.5888% (0.25 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 107 30.74 +/- 2.64 0.001% * 1.0309% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 107 29.43 +/- 7.66 0.005% * 0.1605% (0.07 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 107 36.78 +/- 8.33 0.001% * 0.8687% (0.37 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 107 37.80 +/- 7.95 0.001% * 1.0038% (0.43 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 107 38.58 +/- 5.05 0.002% * 0.4663% (0.20 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 107 34.50 +/- 5.11 0.001% * 0.4276% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 107 35.68 +/- 7.79 0.001% * 0.2892% (0.12 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 100 47.81 +/- 5.52 0.000% * 1.0001% (0.42 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 100 51.68 +/- 6.99 0.000% * 0.5713% (0.24 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 100 54.78 +/- 8.12 0.000% * 0.4524% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1915 (3.01, 8.34, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 4.07, residual support = 17.0: HB2 TYR 100 - HN GLU- 101 3.20 +/- 0.65 98.692% * 98.4764% (0.84 4.07 16.97) = 100.000% kept HE2 LYS+ 32 - HN LEU 28 7.84 +/- 1.00 1.228% * 0.0121% (0.02 0.02 9.20) = 0.000% HE2 LYS+ 32 - HN GLU- 101 17.40 +/- 2.71 0.014% * 0.1498% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 28 14.37 +/- 1.39 0.031% * 0.0314% (0.05 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN GLU- 101 23.37 +/- 4.15 0.002% * 0.3886% (0.67 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN LEU 28 14.73 +/- 0.90 0.017% * 0.0238% (0.04 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 28 15.87 +/- 0.35 0.011% * 0.0238% (0.04 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 28 19.26 +/- 2.31 0.005% * 0.0391% (0.07 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN GLU- 101 32.33 +/- 2.80 0.000% * 0.2943% (0.51 0.02 0.02) = 0.000% HB2 ASP- 52 - HN GLU- 101 33.56 +/- 2.68 0.000% * 0.2943% (0.51 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 112 34.66 +/- 2.85 0.000% * 0.0801% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 112 48.62 +/- 9.38 0.000% * 0.0643% (0.11 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 112 43.61 +/- 8.18 0.000% * 0.0248% (0.04 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ASP- 112 53.87 +/-12.10 0.000% * 0.0487% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN ASP- 112 55.68 +/-10.49 0.000% * 0.0487% (0.08 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1916 (2.87, 8.34, 122.86 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 4.07, residual support = 17.0: HB3 TYR 100 - HN GLU- 101 4.19 +/- 0.28 99.947% * 99.0444% (0.61 4.07 16.97) = 100.000% kept HB2 ASP- 83 - HN GLU- 101 21.66 +/- 4.83 0.015% * 0.6706% (0.84 0.02 0.02) = 0.000% HB2 ASP- 83 - HN LEU 28 17.96 +/- 0.43 0.018% * 0.0541% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HN LEU 28 18.47 +/- 2.31 0.020% * 0.0393% (0.05 0.02 0.02) = 0.000% HB2 ASP- 83 - HN ASP- 112 43.50 +/-11.01 0.000% * 0.1110% (0.14 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 112 35.80 +/- 3.08 0.000% * 0.0806% (0.10 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.89, 8.34, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.824, support = 3.55, residual support = 14.4: O QB GLU- 101 - HN GLU- 101 2.41 +/- 0.21 98.972% * 95.6501% (0.82 3.55 14.41) = 99.997% kept QB GLU- 98 - HN GLU- 101 7.09 +/- 1.32 0.652% * 0.4933% (0.75 0.02 0.02) = 0.003% HB2 LYS+ 66 - HN LEU 28 6.73 +/- 0.24 0.245% * 0.0111% (0.02 0.02 6.83) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.54 +/- 0.44 0.058% * 0.0199% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 10.55 +/- 0.36 0.016% * 0.0269% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 15.84 +/- 2.43 0.002% * 0.2466% (0.38 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 12.60 +/- 1.63 0.008% * 0.0398% (0.06 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 10.99 +/- 0.36 0.012% * 0.0251% (0.04 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 21.50 +/- 3.90 0.000% * 0.5392% (0.82 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 28 10.40 +/- 0.85 0.021% * 0.0078% (0.01 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 101 23.48 +/- 3.80 0.000% * 0.5488% (0.84 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 13.72 +/- 0.27 0.003% * 0.0410% (0.06 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 101 17.25 +/- 2.25 0.001% * 0.0963% (0.15 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.15 +/- 0.39 0.002% * 0.0435% (0.07 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 22.44 +/- 2.94 0.000% * 0.3114% (0.48 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 15.66 +/- 0.56 0.002% * 0.0443% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 13.05 +/- 0.57 0.004% * 0.0137% (0.02 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 17.40 +/- 2.39 0.001% * 0.0435% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 21.73 +/- 2.70 0.000% * 0.1372% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 27.54 +/- 3.22 0.000% * 0.3336% (0.51 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 30.12 +/- 3.50 0.000% * 0.5078% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 30.38 +/- 2.68 0.000% * 0.1698% (0.26 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 30.00 +/- 1.89 0.000% * 0.0892% (0.14 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 42.05 +/-11.16 0.000% * 0.0892% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 36.17 +/- 3.50 0.000% * 0.0816% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 39.67 +/- 8.16 0.000% * 0.0408% (0.06 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 49.00 +/-12.03 0.000% * 0.0840% (0.13 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 44.95 +/- 9.14 0.000% * 0.0908% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 49.70 +/-10.60 0.000% * 0.0552% (0.08 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 45.78 +/- 7.97 0.000% * 0.0515% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 48.58 +/- 8.33 0.000% * 0.0227% (0.03 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 112 43.84 +/- 5.75 0.000% * 0.0159% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 54.03 +/-10.34 0.000% * 0.0281% (0.04 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1918 (2.17, 8.34, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 14.4: QG GLU- 101 - HN GLU- 101 3.24 +/- 0.90 84.905% * 94.6220% (0.75 3.55 14.41) = 99.952% kept QG GLU- 98 - HN GLU- 101 6.59 +/- 1.45 6.305% * 0.5626% (0.80 0.02 0.02) = 0.044% HG LEU 68 - HN LEU 28 5.77 +/- 0.35 4.724% * 0.0330% (0.05 0.02 0.02) = 0.002% HB2 MET 26 - HN LEU 28 7.21 +/- 0.48 1.491% * 0.0330% (0.05 0.02 1.49) = 0.001% HB ILE 48 - HN LEU 28 7.39 +/- 0.39 1.173% * 0.0367% (0.05 0.02 0.02) = 0.001% HB2 LEU 68 - HN LEU 28 7.44 +/- 0.28 1.088% * 0.0384% (0.05 0.02 0.02) = 0.001% HB2 GLU- 36 - HN GLU- 101 16.75 +/- 3.48 0.018% * 0.5626% (0.80 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 28 12.68 +/- 1.89 0.156% * 0.0454% (0.06 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 28 12.27 +/- 0.32 0.051% * 0.0454% (0.06 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 101 16.85 +/- 3.63 0.018% * 0.0918% (0.13 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 101 21.69 +/- 3.10 0.004% * 0.4085% (0.58 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 101 21.66 +/- 2.76 0.002% * 0.4545% (0.64 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 101 23.59 +/- 2.96 0.002% * 0.4085% (0.58 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 101 23.81 +/- 3.73 0.002% * 0.4085% (0.58 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 28 17.80 +/- 2.83 0.012% * 0.0431% (0.06 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 101 25.30 +/- 3.04 0.001% * 0.4762% (0.67 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 28 15.41 +/- 0.27 0.014% * 0.0291% (0.04 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 28 16.07 +/- 0.76 0.011% * 0.0330% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 28 14.56 +/- 0.34 0.018% * 0.0074% (0.01 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 28 19.67 +/- 0.37 0.003% * 0.0384% (0.05 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 101 31.57 +/- 3.63 0.000% * 0.3607% (0.51 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 101 32.25 +/- 3.07 0.000% * 0.4762% (0.67 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 112 29.69 +/- 1.98 0.000% * 0.0883% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 112 40.12 +/- 9.03 0.000% * 0.0931% (0.13 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 112 43.08 +/-10.12 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 112 45.59 +/-13.78 0.000% * 0.0788% (0.11 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 112 35.51 +/- 3.73 0.000% * 0.0931% (0.13 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 112 44.31 +/- 9.72 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 112 46.16 +/-10.01 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 112 47.31 +/-10.51 0.000% * 0.0788% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 112 49.74 +/-12.41 0.000% * 0.0597% (0.08 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 112 46.85 +/- 8.99 0.000% * 0.0752% (0.11 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 112 39.01 +/- 9.33 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1919 (2.17, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.94, residual support = 8.58: QG GLU- 101 - HN MET 102 2.92 +/- 0.67 99.388% * 94.6396% (0.43 2.94 8.58) = 99.995% kept QG GLU- 98 - HN MET 102 8.83 +/- 1.74 0.559% * 0.7284% (0.49 0.02 0.02) = 0.004% HB2 GLU- 36 - HN MET 102 17.72 +/- 4.64 0.048% * 1.0393% (0.69 0.02 0.02) = 0.001% HB ILE 48 - HN MET 102 23.25 +/- 3.44 0.001% * 1.0393% (0.69 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 102 22.78 +/- 4.24 0.002% * 0.3980% (0.27 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 102 24.94 +/- 4.53 0.001% * 0.3980% (0.27 0.02 0.02) = 0.000% HG LEU 68 - HN MET 102 24.94 +/- 3.91 0.001% * 0.3980% (0.27 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 102 26.61 +/- 3.99 0.000% * 0.5161% (0.34 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 102 32.79 +/- 4.13 0.000% * 0.5161% (0.34 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 102 32.60 +/- 4.75 0.000% * 0.3273% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.89, 8.31, 121.80 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.02, residual support = 8.58: QB GLU- 101 - HN MET 102 3.28 +/- 0.36 99.528% * 96.1578% (0.67 3.02 8.58) = 99.998% kept QB GLU- 98 - HN MET 102 9.58 +/- 1.41 0.438% * 0.4083% (0.43 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN MET 102 16.98 +/- 3.59 0.017% * 0.5144% (0.54 0.02 0.02) = 0.000% HB VAL 39 - HN MET 102 22.28 +/- 5.13 0.004% * 0.5144% (0.54 0.02 0.02) = 0.000% QB GLU- 94 - HN MET 102 19.27 +/- 2.30 0.007% * 0.2767% (0.29 0.02 0.02) = 0.000% QB GLU- 89 - HN MET 102 24.74 +/- 4.43 0.002% * 0.5622% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN MET 102 23.65 +/- 2.97 0.001% * 0.3542% (0.37 0.02 0.02) = 0.000% QB GLU- 60 - HN MET 102 24.05 +/- 3.27 0.001% * 0.1872% (0.20 0.02 0.02) = 0.000% HG3 GLU- 3 - HN MET 102 31.20 +/- 4.59 0.000% * 0.6672% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN MET 102 28.95 +/- 3.98 0.000% * 0.2078% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - HN MET 102 37.99 +/- 3.49 0.000% * 0.1499% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1921 (2.02, 8.31, 121.80 ppm): 14 chemical-shift based assignments, quality = 0.29, support = 1.46, residual support = 3.36: QG MET 102 - HN MET 102 3.80 +/- 0.71 97.746% * 76.7173% (0.29 1.46 3.37) = 99.927% kept QB LYS+ 99 - HN MET 102 7.73 +/- 0.68 2.067% * 2.5031% (0.69 0.02 0.02) = 0.069% QG MET 96 - HN MET 102 14.55 +/- 1.39 0.068% * 1.7541% (0.49 0.02 0.02) = 0.002% HB VAL 97 - HN MET 102 14.30 +/- 1.13 0.053% * 1.9516% (0.54 0.02 0.02) = 0.001% HG3 MET 46 - HN MET 102 20.04 +/- 4.84 0.034% * 1.9516% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN MET 102 21.64 +/- 4.20 0.010% * 1.7541% (0.49 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 102 25.08 +/- 3.60 0.003% * 2.3573% (0.65 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 102 23.05 +/- 4.22 0.011% * 0.5054% (0.14 0.02 0.02) = 0.000% QB MET 18 - HN MET 102 26.25 +/- 4.03 0.002% * 2.2902% (0.63 0.02 0.02) = 0.000% HB ILE 79 - HN MET 102 27.48 +/- 3.90 0.002% * 2.5031% (0.69 0.02 0.02) = 0.000% HB ILE 9 - HN MET 102 28.22 +/- 4.45 0.001% * 1.3435% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 102 29.04 +/- 3.86 0.001% * 1.2430% (0.34 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 102 32.31 +/- 4.42 0.001% * 0.7100% (0.20 0.02 0.02) = 0.000% HB VAL 114 - HN MET 102 37.53 +/- 2.20 0.000% * 2.4157% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1922 (2.52, 8.31, 121.80 ppm): 4 chemical-shift based assignments, quality = 0.619, support = 0.0191, residual support = 0.0191: QB MET 96 - HN MET 102 14.63 +/- 1.34 67.231% * 40.9973% (0.69 0.02 0.02) = 79.024% kept HB3 ASP- 30 - HN MET 102 18.93 +/- 3.83 22.995% * 25.3684% (0.43 0.02 0.02) = 16.725% kept HB2 ASP- 90 - HN MET 102 26.26 +/- 5.50 6.439% * 11.6290% (0.20 0.02 0.02) = 2.147% HB3 ASP- 63 - HN MET 102 23.96 +/- 2.41 3.335% * 22.0053% (0.37 0.02 0.02) = 2.104% Distance limit 5.50 A violated in 20 structures by 8.24 A, eliminated. Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): 12 chemical-shift based assignments, quality = 0.299, support = 0.0184, residual support = 0.0184: HN THR 41 - HN MET 96 18.41 +/- 1.36 21.104% * 16.0618% (0.30 0.02 0.02) = 40.760% kept HN THR 14 - HN MET 96 24.60 +/- 1.20 3.571% * 39.5056% (0.73 0.02 0.02) = 16.963% kept HE1 HIS 80 - HN MET 96 21.05 +/- 1.08 9.079% * 13.2088% (0.24 0.02 0.02) = 14.420% kept HN VAL 38 - HN MET 96 19.07 +/- 1.39 17.290% * 6.6032% (0.12 0.02 0.02) = 13.728% kept HN THR 41 - HN LYS+ 99 19.34 +/- 2.94 16.657% * 3.1743% (0.06 0.02 0.02) = 6.358% kept HN THR 41 - HN TYR 107 29.21 +/- 9.97 7.832% * 2.0718% (0.04 0.02 0.02) = 1.951% HN VAL 38 - HN LYS+ 99 20.21 +/- 2.17 11.735% * 1.3050% (0.02 0.02 0.02) = 1.842% HN THR 14 - HN LYS+ 99 27.40 +/- 2.65 1.790% * 7.8076% (0.14 0.02 0.02) = 1.680% HE1 HIS 80 - HN LYS+ 99 25.34 +/- 2.60 2.929% * 2.6105% (0.05 0.02 0.02) = 0.919% HN VAL 38 - HN TYR 107 28.96 +/- 9.52 6.563% * 0.8518% (0.02 0.02 0.02) = 0.672% HN THR 14 - HN TYR 107 36.87 +/-10.92 1.003% * 5.0959% (0.09 0.02 0.02) = 0.615% HE1 HIS 80 - HN TYR 107 38.72 +/- 9.47 0.448% * 1.7038% (0.03 0.02 0.02) = 0.092% Distance limit 5.50 A violated in 20 structures by 9.42 A, eliminated. Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.64, residual support = 9.27: O HA2 GLY 108 - HN GLY 108 2.61 +/- 0.26 100.000% * 99.1870% (0.42 2.64 9.27) = 100.000% kept HA2 GLY 53 - HN GLY 108 51.62 +/- 8.00 0.000% * 0.8130% (0.45 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1925 (3.87, 8.18, 110.29 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 2.64, residual support = 9.27: O HA1 GLY 108 - HN GLY 108 2.77 +/- 0.18 99.990% * 95.0623% (0.83 2.64 9.27) = 100.000% kept QB SER 103 - HN GLY 108 13.75 +/- 0.91 0.007% * 0.1663% (0.19 0.02 0.02) = 0.000% HB THR 41 - HN GLY 108 32.89 +/-10.02 0.000% * 0.7322% (0.85 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 108 34.04 +/-10.70 0.000% * 0.7453% (0.86 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 108 32.16 +/-10.93 0.001% * 0.1863% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 108 29.92 +/- 7.31 0.001% * 0.2305% (0.27 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 108 33.45 +/- 7.76 0.000% * 0.6239% (0.72 0.02 0.02) = 0.000% QB SER 95 - HN GLY 108 32.16 +/- 3.51 0.000% * 0.7322% (0.85 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 108 38.66 +/- 6.35 0.000% * 0.6895% (0.80 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 108 39.82 +/- 6.51 0.000% * 0.6239% (0.72 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 108 43.73 +/-11.62 0.000% * 0.2077% (0.24 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1926 (3.07, 8.18, 110.29 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 4.18, residual support = 20.0: HB2 TYR 107 - HN GLY 108 4.10 +/- 0.51 99.994% * 97.0999% (0.52 4.18 20.03) = 100.000% kept HE2 LYS+ 34 - HN GLY 108 30.16 +/- 8.32 0.005% * 0.6876% (0.77 0.02 0.02) = 0.000% HB2 ASN 12 - HN GLY 108 41.43 +/-10.63 0.001% * 0.6876% (0.77 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN GLY 108 39.68 +/- 7.80 0.000% * 0.7650% (0.86 0.02 0.02) = 0.000% HB2 PHE 91 - HN GLY 108 39.83 +/- 7.60 0.000% * 0.7599% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1927 (2.96, 8.18, 110.29 ppm): 8 chemical-shift based assignments, quality = 0.691, support = 4.03, residual support = 20.0: HB3 TYR 107 - HN GLY 108 3.13 +/- 0.78 99.998% * 97.2865% (0.69 4.03 20.03) = 100.000% kept HE2 LYS+ 33 - HN GLY 108 28.17 +/- 7.23 0.001% * 0.3171% (0.45 0.02 0.02) = 0.000% HG2 MET 26 - HN GLY 108 34.29 +/- 7.07 0.000% * 0.5701% (0.82 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 108 34.12 +/- 6.58 0.000% * 0.1342% (0.19 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 108 39.98 +/- 7.77 0.000% * 0.3171% (0.45 0.02 0.02) = 0.000% HB2 PHE 51 - HN GLY 108 44.97 +/- 8.66 0.000% * 0.4606% (0.66 0.02 0.02) = 0.000% HB2 ASP- 55 - HN GLY 108 52.04 +/- 9.23 0.000% * 0.5973% (0.86 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 108 49.12 +/- 7.39 0.000% * 0.3171% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1928 (3.06, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.296, support = 3.42, residual support = 74.2: O HB2 TYR 107 - HN TYR 107 2.47 +/- 0.38 99.987% * 95.3747% (0.30 3.42 74.23) = 100.000% kept HB2 PHE 91 - HN MET 96 12.90 +/- 0.77 0.008% * 0.5051% (0.27 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN MET 96 15.06 +/- 1.77 0.003% * 0.5268% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN MET 96 17.62 +/- 1.44 0.001% * 0.6293% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 27.69 +/- 7.70 0.000% * 0.6207% (0.33 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 23.50 +/- 1.17 0.000% * 0.3826% (0.20 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 38.97 +/-10.39 0.000% * 0.3773% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 36.82 +/- 7.72 0.000% * 0.5196% (0.28 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 32.58 +/- 2.73 0.000% * 0.5657% (0.30 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 36.86 +/- 7.63 0.000% * 0.4982% (0.26 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1930 (3.87, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 2.24, residual support = 4.48: O HA1 GLY 108 - HN LYS+ 109 2.57 +/- 0.48 99.994% * 94.2424% (0.46 2.24 4.48) = 100.000% kept QB SER 103 - HN LYS+ 109 15.46 +/- 1.33 0.005% * 0.1939% (0.11 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 109 34.02 +/- 9.94 0.000% * 0.8537% (0.47 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 109 34.95 +/-10.74 0.000% * 0.8690% (0.48 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 109 33.00 +/-10.96 0.000% * 0.2172% (0.12 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 109 34.82 +/- 7.53 0.000% * 0.7275% (0.40 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 109 33.38 +/- 3.75 0.000% * 0.8537% (0.47 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 109 31.17 +/- 7.16 0.000% * 0.2688% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 109 39.70 +/- 6.84 0.000% * 0.8040% (0.44 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 109 40.82 +/- 6.88 0.000% * 0.7275% (0.40 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 109 44.15 +/-12.09 0.000% * 0.2422% (0.13 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1931 (3.78, 8.00, 120.83 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 2.24, residual support = 4.48: O HA2 GLY 108 - HN LYS+ 109 3.31 +/- 0.35 100.000% * 99.0452% (0.23 2.24 4.48) = 100.000% kept HA2 GLY 53 - HN LYS+ 109 52.35 +/- 8.50 0.000% * 0.9548% (0.25 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1932 (1.71, 8.00, 120.83 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 1.8, residual support = 6.87: QD LYS+ 109 - HN LYS+ 109 3.57 +/- 0.46 99.993% * 94.5751% (0.48 1.80 6.87) = 100.000% kept HG LEU 37 - HN LYS+ 109 30.83 +/- 9.88 0.004% * 0.8062% (0.37 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 109 29.78 +/- 6.41 0.001% * 0.7247% (0.33 0.02 0.02) = 0.000% QB LYS+ 119 - HN LYS+ 109 29.41 +/- 3.09 0.001% * 0.9151% (0.42 0.02 0.02) = 0.000% QB LYS+ 120 - HN LYS+ 109 32.76 +/- 3.39 0.000% * 0.9151% (0.42 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 109 40.21 +/- 9.99 0.000% * 1.0456% (0.47 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 109 37.36 +/- 5.17 0.000% * 1.0181% (0.46 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.79, 8.00, 120.83 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 0.02, residual support = 0.02: HD2 LYS+ 20 - HN LYS+ 109 35.41 +/-10.41 43.082% * 25.1344% (0.42 0.02 0.02) = 42.513% kept QB GLU- 3 - HN LYS+ 109 37.60 +/- 7.94 25.764% * 28.9757% (0.48 0.02 0.02) = 29.309% kept HB3 LYS+ 66 - HN LYS+ 109 41.15 +/- 5.65 16.049% * 25.9863% (0.43 0.02 0.02) = 16.373% kept HB2 LEU 61 - HN LYS+ 109 40.81 +/- 6.31 15.106% * 19.9036% (0.33 0.02 0.02) = 11.804% kept Distance limit 5.21 A violated in 20 structures by 24.08 A, eliminated. Peak unassigned. Peak 1934 (1.13, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.155, support = 1.27, residual support = 2.54: QG2 THR 111 - HN THR 111 2.83 +/- 0.47 99.999% * 66.2936% (0.16 1.27 2.54) = 100.000% kept QG2 THR 14 - HN THR 111 35.62 +/-10.68 0.000% * 5.3532% (0.80 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 111 35.25 +/- 9.90 0.000% * 5.1777% (0.77 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 111 38.95 +/- 9.74 0.000% * 5.0935% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 111 40.57 +/-11.21 0.000% * 4.3344% (0.64 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 111 45.09 +/- 9.36 0.000% * 5.7605% (0.86 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 111 47.30 +/-11.29 0.000% * 5.7605% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 111 40.18 +/-12.00 0.000% * 1.0454% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 111 50.62 +/-10.72 0.000% * 1.1813% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1935 (2.50, 8.07, 121.86 ppm): 12 chemical-shift based assignments, quality = 0.162, support = 4.07, residual support = 45.9: O HB3 ASP- 30 - HN ASP- 30 3.41 +/- 0.13 99.335% * 94.7456% (0.16 4.07 45.94) = 99.998% kept HB3 ASP- 63 - HN ASP- 30 9.63 +/- 0.39 0.204% * 0.5041% (0.18 0.02 0.02) = 0.001% QB MET 96 - HN ASP- 30 9.07 +/- 1.18 0.458% * 0.1018% (0.04 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 30 22.91 +/- 0.28 0.001% * 0.2605% (0.09 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 30 20.75 +/- 0.88 0.002% * 0.0897% (0.03 0.02 0.02) = 0.000% QB ASP- 15 - HN VAL 114 47.65 +/-15.05 0.000% * 0.6909% (0.24 0.02 0.02) = 0.000% HB3 ASP- 30 - HN VAL 114 45.58 +/- 9.71 0.000% * 1.2340% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 30 26.30 +/- 0.20 0.000% * 0.1449% (0.05 0.02 0.02) = 0.000% HB3 ASP- 63 - HN VAL 114 53.63 +/- 9.25 0.000% * 1.3367% (0.47 0.02 0.02) = 0.000% QB MET 96 - HN VAL 114 44.38 +/- 5.56 0.000% * 0.2699% (0.09 0.02 0.02) = 0.000% HB3 ASP- 90 - HN VAL 114 55.63 +/-10.29 0.000% * 0.2378% (0.08 0.02 0.02) = 0.000% HB3 ASP- 54 - HN VAL 114 63.92 +/-14.57 0.000% * 0.3843% (0.13 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1936 (2.61, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.202, support = 5.38, residual support = 39.6: QB ASN 29 - HN ASP- 30 2.99 +/- 0.36 99.239% * 92.4241% (0.20 5.38 39.58) = 99.999% kept HE3 LYS+ 32 - HN ASP- 30 7.36 +/- 0.28 0.598% * 0.1062% (0.06 0.02 16.44) = 0.001% QE LYS+ 99 - HN ASP- 30 14.55 +/- 3.38 0.031% * 0.3410% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 30 11.74 +/- 1.34 0.037% * 0.1810% (0.11 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 30 11.57 +/- 0.34 0.039% * 0.1291% (0.08 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 30 11.66 +/- 0.18 0.035% * 0.1291% (0.08 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 30 17.28 +/- 0.21 0.003% * 0.3372% (0.20 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 30 16.02 +/- 0.19 0.005% * 0.2087% (0.12 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 30 17.05 +/- 0.53 0.004% * 0.2755% (0.16 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 30 17.67 +/- 3.17 0.007% * 0.1174% (0.07 0.02 0.02) = 0.000% HB3 ASP- 6 - HN VAL 114 52.80 +/-15.09 0.000% * 0.8943% (0.53 0.02 0.02) = 0.000% QB ASN 29 - HN VAL 114 41.80 +/- 6.72 0.000% * 0.9104% (0.54 0.02 0.02) = 0.000% HB3 ASP- 75 - HN VAL 114 54.48 +/-14.67 0.000% * 0.7306% (0.43 0.02 0.02) = 0.000% QE LYS+ 99 - HN VAL 114 38.72 +/- 4.05 0.000% * 0.9043% (0.53 0.02 0.02) = 0.000% HB3 TYR 5 - HN VAL 114 51.14 +/-13.06 0.000% * 0.3424% (0.20 0.02 0.02) = 0.000% QB MET 102 - HN VAL 114 32.16 +/- 1.97 0.000% * 0.3112% (0.18 0.02 0.02) = 0.000% HB3 HIS 80 - HN VAL 114 53.83 +/-12.91 0.000% * 0.5534% (0.33 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN VAL 114 48.69 +/- 8.85 0.000% * 0.2816% (0.17 0.02 0.02) = 0.000% HB3 ASP- 70 - HN VAL 114 54.37 +/-10.51 0.000% * 0.3424% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HN VAL 114 51.34 +/- 7.32 0.000% * 0.4800% (0.28 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1937 (2.03, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.527, support = 2.0, residual support = 4.2: O HB VAL 114 - HN VAL 114 3.17 +/- 0.42 98.871% * 90.1390% (0.53 2.00 4.21) = 99.997% kept HB VAL 97 - HN ASP- 30 11.15 +/- 2.76 0.426% * 0.3402% (0.20 0.02 0.02) = 0.002% QG MET 96 - HN ASP- 30 10.17 +/- 1.36 0.192% * 0.3283% (0.19 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ASP- 30 9.02 +/- 0.10 0.235% * 0.1303% (0.08 0.02 3.97) = 0.000% QB LYS+ 99 - HN ASP- 30 12.69 +/- 2.53 0.080% * 0.3283% (0.19 0.02 0.02) = 0.000% HB ILE 79 - HN ASP- 30 11.67 +/- 0.21 0.050% * 0.3283% (0.19 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 30 11.19 +/- 0.94 0.071% * 0.1556% (0.09 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 30 12.53 +/- 0.69 0.035% * 0.2245% (0.13 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 30 14.75 +/- 0.18 0.012% * 0.3463% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 30 15.34 +/- 0.55 0.010% * 0.2779% (0.16 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 30 15.05 +/- 0.22 0.011% * 0.0865% (0.05 0.02 0.02) = 0.000% QG MET 102 - HN ASP- 30 18.78 +/- 3.02 0.007% * 0.0608% (0.04 0.02 0.02) = 0.000% QB MET 18 - HN VAL 114 43.39 +/-13.14 0.000% * 0.9184% (0.54 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 114 38.66 +/- 3.57 0.000% * 0.8707% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 114 44.47 +/-11.74 0.000% * 0.3454% (0.20 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 114 50.93 +/-12.71 0.000% * 0.8707% (0.51 0.02 0.02) = 0.000% QG MET 102 - HN VAL 114 31.38 +/- 1.76 0.000% * 0.1612% (0.09 0.02 0.02) = 0.000% QG MET 96 - HN VAL 114 44.62 +/- 5.27 0.000% * 0.8707% (0.51 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 114 48.15 +/- 5.72 0.000% * 0.9022% (0.53 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 114 48.67 +/-14.09 0.000% * 0.2295% (0.13 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 114 47.31 +/-10.28 0.000% * 0.4126% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 47.56 +/- 8.97 0.000% * 0.3402% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 114 55.76 +/-11.38 0.000% * 0.7370% (0.43 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 114 54.18 +/- 9.80 0.000% * 0.5954% (0.35 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1938 (6.70, 9.78, 127.15 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 7.46, residual support = 160.2: QD PHE 51 - HN PHE 51 3.37 +/- 0.19 99.827% * 99.5607% (0.43 7.46 160.19) = 99.999% kept QD TYR 5 - HN PHE 51 9.81 +/- 0.15 0.173% * 0.4393% (0.70 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1939 (8.80, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.735, support = 8.3, residual support = 51.7: T HN ARG+ 78 - HN PHE 51 2.30 +/- 0.09 100.000% *100.0000% (0.73 8.30 51.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1940 (8.36, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.245, support = 7.5, residual support = 109.1: HN LEU 50 - HN PHE 51 4.45 +/- 0.05 99.548% * 95.2215% (0.24 7.50 109.15) = 99.996% kept HN THR 11 - HN PHE 51 11.59 +/- 0.18 0.322% * 0.8641% (0.83 0.02 0.02) = 0.003% HN VAL 4 - HN PHE 51 16.48 +/- 0.24 0.039% * 0.4446% (0.43 0.02 0.02) = 0.000% HN ASP- 83 - HN PHE 51 15.58 +/- 0.18 0.055% * 0.3116% (0.30 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 18.66 +/- 0.97 0.020% * 0.6275% (0.60 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 19.42 +/- 0.18 0.015% * 0.5172% (0.50 0.02 0.02) = 0.000% HN ASP- 104 - HN PHE 51 35.31 +/- 4.97 0.001% * 0.7630% (0.73 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 30.35 +/- 2.72 0.001% * 0.3116% (0.30 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 37.54 +/- 6.05 0.000% * 0.6275% (0.60 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 51.47 +/-11.52 0.000% * 0.3116% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1941 (6.98, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.705, support = 0.02, residual support = 19.6: HD2 HIS 80 - HN PHE 51 8.39 +/- 0.19 100.000% *100.0000% (0.70 0.02 19.65) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.89 A, eliminated. Peak unassigned. Peak 1942 (5.23, 9.78, 127.15 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 7.21, residual support = 109.1: O HA LEU 50 - HN PHE 51 2.21 +/- 0.01 99.986% * 99.7055% (0.88 7.21 109.15) = 100.000% kept HA ALA 81 - HN PHE 51 9.92 +/- 0.19 0.012% * 0.1905% (0.60 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 14.08 +/- 0.15 0.002% * 0.1041% (0.33 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1944 (5.13, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 7.05, residual support = 160.2: O HA PHE 51 - HN PHE 51 2.93 +/- 0.00 99.358% * 99.4709% (0.73 7.05 160.19) = 99.999% kept HA LEU 7 - HN PHE 51 6.87 +/- 0.16 0.608% * 0.0940% (0.24 0.02 0.02) = 0.001% HA THR 11 - HN PHE 51 11.36 +/- 0.19 0.029% * 0.2706% (0.70 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 15.32 +/- 0.11 0.005% * 0.1645% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1945 (4.85, 9.78, 127.15 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 1.4, residual support = 18.0: HA ILE 79 - HN PHE 51 3.98 +/- 0.18 99.039% * 96.1484% (0.88 1.40 17.98) = 99.988% kept HA ASP- 54 - HN PHE 51 9.80 +/- 0.08 0.464% * 1.3305% (0.85 0.02 0.02) = 0.006% HA THR 10 - HN PHE 51 9.98 +/- 0.18 0.411% * 1.1039% (0.70 0.02 0.02) = 0.005% HA ASN 12 - HN PHE 51 13.53 +/- 0.24 0.067% * 0.4703% (0.30 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.51 +/- 0.16 0.020% * 0.9470% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1946 (3.41, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 4.35, residual support = 147.6: HA LEU 57 - HN PHE 51 5.31 +/- 0.05 100.000% *100.0000% (0.33 4.35 147.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1947 (3.32, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 3.25, residual support = 19.7: QB TYR 77 - HN PHE 51 3.48 +/- 0.09 95.427% * 98.6538% (0.86 3.25 19.68) = 99.978% kept HB2 HIS 80 - HN PHE 51 5.85 +/- 0.15 4.344% * 0.4500% (0.64 0.02 19.65) = 0.021% HA ARG+ 74 - HN PHE 51 10.09 +/- 0.29 0.163% * 0.2778% (0.39 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN PHE 51 11.84 +/- 0.64 0.065% * 0.6183% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1948 (2.94, 9.78, 127.15 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 7.19, residual support = 160.2: O HB2 PHE 51 - HN PHE 51 2.38 +/- 0.03 99.867% * 98.4872% (0.88 7.19 160.19) = 100.000% kept HE3 LYS+ 58 - HN PHE 51 7.56 +/- 0.37 0.103% * 0.2597% (0.83 0.02 76.10) = 0.000% HB2 ASP- 55 - HN PHE 51 9.77 +/- 0.09 0.021% * 0.2199% (0.70 0.02 5.53) = 0.000% HG2 MET 26 - HN PHE 51 14.12 +/- 0.52 0.002% * 0.2462% (0.79 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 51 14.32 +/- 0.20 0.002% * 0.0481% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 19.76 +/- 0.47 0.000% * 0.2597% (0.83 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 15.44 +/- 0.74 0.001% * 0.0424% (0.14 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 51 15.83 +/- 0.14 0.001% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HN PHE 51 16.86 +/- 0.41 0.001% * 0.0685% (0.22 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 51 16.05 +/- 0.31 0.001% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 43.10 +/- 8.28 0.000% * 0.2721% (0.87 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1949 (2.71, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.872, support = 7.05, residual support = 160.2: O HB3 PHE 51 - HN PHE 51 3.49 +/- 0.06 99.748% * 99.6424% (0.87 7.05 160.19) = 100.000% kept HB2 TYR 5 - HN PHE 51 9.51 +/- 0.20 0.245% * 0.0711% (0.22 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 18.59 +/- 1.31 0.005% * 0.2072% (0.64 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 21.30 +/- 0.24 0.002% * 0.0793% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1950 (1.77, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.362, support = 4.73, residual support = 51.7: QB ARG+ 78 - HN PHE 51 3.07 +/- 0.09 99.677% * 95.2763% (0.36 4.73 51.73) = 99.998% kept HB2 LEU 61 - HN PHE 51 9.52 +/- 0.33 0.116% * 0.9778% (0.88 0.02 0.02) = 0.001% QD1 LEU 71 - HN PHE 51 9.76 +/- 0.14 0.098% * 0.4770% (0.43 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 51 9.94 +/- 0.17 0.088% * 0.2182% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN PHE 51 14.38 +/- 0.29 0.010% * 0.9046% (0.81 0.02 0.02) = 0.000% QB GLU- 3 - HN PHE 51 16.04 +/- 0.19 0.005% * 0.6339% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN PHE 51 17.01 +/- 0.14 0.003% * 0.8789% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 51 17.42 +/- 0.24 0.003% * 0.1939% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 51 40.54 +/- 8.42 0.000% * 0.4393% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1951 (1.58, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 6.74, residual support = 67.8: HB3 LYS+ 58 - HN PHE 51 4.67 +/- 0.08 56.520% * 37.7863% (0.37 8.74 76.10) = 62.171% kept QD LYS+ 58 - HN PHE 51 5.31 +/- 0.24 26.679% * 33.6575% (0.83 3.46 76.10) = 26.140% kept HB3 GLN 49 - HN PHE 51 6.03 +/- 0.68 14.594% * 27.4835% (0.67 3.49 4.86) = 11.676% kept HB2 LEU 57 - HN PHE 51 8.29 +/- 0.06 1.803% * 0.2059% (0.88 0.02 147.57) = 0.011% HG2 ARG+ 47 - HN PHE 51 12.87 +/- 0.40 0.130% * 0.1987% (0.85 0.02 0.02) = 0.001% QD LYS+ 66 - HN PHE 51 12.64 +/- 0.20 0.145% * 0.1495% (0.64 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN PHE 51 15.01 +/- 0.63 0.053% * 0.1649% (0.70 0.02 0.02) = 0.000% QD LYS+ 69 - HN PHE 51 14.50 +/- 0.61 0.067% * 0.0573% (0.24 0.02 0.02) = 0.000% HB3 LEU 37 - HN PHE 51 20.25 +/- 0.56 0.009% * 0.0923% (0.39 0.02 0.02) = 0.000% QB ARG+ 115 - HN PHE 51 52.32 +/-12.32 0.000% * 0.2041% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1952 (1.38, 9.78, 127.15 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 8.74, residual support = 76.1: HB3 LYS+ 58 - HN PHE 51 4.67 +/- 0.08 72.425% * 98.9910% (0.71 8.74 76.10) = 99.954% kept HB3 LEU 7 - HN PHE 51 5.91 +/- 0.18 17.930% * 0.1374% (0.43 0.02 0.02) = 0.034% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 7.543% * 0.0634% (0.20 0.02 0.02) = 0.007% HB2 ARG+ 74 - HN PHE 51 9.10 +/- 0.30 1.363% * 0.1374% (0.43 0.02 0.02) = 0.003% HG LEU 28 - HN PHE 51 11.12 +/- 0.58 0.420% * 0.2606% (0.81 0.02 0.02) = 0.002% HG3 ARG+ 47 - HN PHE 51 11.63 +/- 0.62 0.319% * 0.0785% (0.24 0.02 0.02) = 0.000% QG LYS+ 109 - HN PHE 51 40.89 +/- 8.71 0.001% * 0.0785% (0.24 0.02 0.02) = 0.000% QG LYS+ 119 - HN PHE 51 60.71 +/-15.12 0.000% * 0.2532% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1953 (1.26, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.827, support = 8.77, residual support = 108.4: HG LEU 50 - HN PHE 51 2.65 +/- 0.09 94.412% * 82.6685% (0.83 8.84 109.15) = 99.317% kept HB3 LYS+ 58 - HN PHE 51 4.67 +/- 0.08 3.225% * 16.5802% (0.17 8.74 76.10) = 0.680% HG13 ILE 79 - HN PHE 51 5.08 +/- 0.19 1.955% * 0.0887% (0.39 0.02 17.98) = 0.002% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 0.332% * 0.1015% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 51 10.11 +/- 0.60 0.033% * 0.1978% (0.88 0.02 0.02) = 0.000% HB3 LEU 61 - HN PHE 51 10.29 +/- 0.32 0.029% * 0.1359% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 51 11.55 +/- 0.17 0.014% * 0.0346% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 25.19 +/- 2.49 0.000% * 0.0887% (0.39 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 51.16 +/-11.51 0.000% * 0.1041% (0.46 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1954 (1.06, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 7.21, residual support = 109.1: HB3 LEU 50 - HN PHE 51 4.40 +/- 0.03 91.339% * 99.2644% (0.88 7.21 109.15) = 99.975% kept QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 6.618% * 0.2706% (0.86 0.02 0.02) = 0.020% QB ALA 81 - HN PHE 51 8.81 +/- 0.21 1.434% * 0.1896% (0.60 0.02 0.02) = 0.003% QD2 LEU 71 - HN PHE 51 10.15 +/- 0.17 0.608% * 0.2754% (0.88 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1955 (0.87, 9.78, 127.15 ppm): 11 chemical-shift based assignments, quality = 0.763, support = 8.27, residual support = 109.1: QD1 LEU 50 - HN PHE 51 4.08 +/- 0.07 88.534% * 98.6530% (0.76 8.28 109.15) = 99.975% kept QD1 LEU 7 - HN PHE 51 7.14 +/- 0.60 3.641% * 0.2724% (0.87 0.02 0.02) = 0.011% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 4.135% * 0.2177% (0.70 0.02 0.02) = 0.010% QD1 ILE 9 - HN PHE 51 7.70 +/- 0.19 2.004% * 0.0685% (0.22 0.02 0.02) = 0.002% QD1 LEU 68 - HN PHE 51 9.15 +/- 0.44 0.733% * 0.1338% (0.43 0.02 0.02) = 0.001% QG2 ILE 9 - HN PHE 51 9.32 +/- 0.20 0.634% * 0.0481% (0.15 0.02 0.02) = 0.000% QG2 VAL 38 - HN PHE 51 11.59 +/- 0.31 0.172% * 0.1338% (0.43 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 15.25 +/- 0.75 0.034% * 0.1556% (0.50 0.02 0.02) = 0.000% QG2 VAL 39 - HN PHE 51 13.20 +/- 0.33 0.079% * 0.0424% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - HN PHE 51 15.15 +/- 0.18 0.034% * 0.0544% (0.17 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 47.65 +/-10.78 0.000% * 0.2201% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1956 (0.72, 9.78, 127.15 ppm): 8 chemical-shift based assignments, quality = 0.604, support = 4.77, residual support = 18.0: QD1 ILE 79 - HN PHE 51 3.81 +/- 0.14 84.505% * 97.8850% (0.60 4.77 17.98) = 99.939% kept QG2 VAL 73 - HN PHE 51 5.77 +/- 0.09 7.172% * 0.3866% (0.57 0.02 0.02) = 0.034% QG2 ILE 48 - HN PHE 51 6.54 +/- 0.11 3.374% * 0.2457% (0.36 0.02 0.02) = 0.010% QD1 LEU 57 - HN PHE 51 7.45 +/- 0.28 1.569% * 0.4105% (0.60 0.02 147.57) = 0.008% QG2 THR 10 - HN PHE 51 6.84 +/- 0.23 2.605% * 0.2218% (0.33 0.02 0.02) = 0.007% QD2 LEU 35 - HN PHE 51 9.15 +/- 0.46 0.463% * 0.2909% (0.43 0.02 0.02) = 0.002% QG1 VAL 82 - HN PHE 51 9.94 +/- 0.38 0.285% * 0.1490% (0.22 0.02 0.02) = 0.001% QG2 VAL 4 - HN PHE 51 14.61 +/- 0.26 0.027% * 0.4105% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 1146 with multiple volume contributions : 411 eliminated by violation filter : 211 Peaks: selected : 1739 without assignment : 276 with assignment : 1463 with unique assignment : 1164 with multiple assignment : 299 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1463 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.6 HN GLU- 3 4.3 HN GLU- 8 5.5 QG2 THR 10 3.8 HN THR 11 3.9 HN ASN 12 3.4 HD21 ASN 12 6.9 HD22 ASN 12 5.9 HN THR 14 5.6 HN MET 18 4.9 HN LYS+ 20 3.8 HN TYR 22 3.7 HN GLY 25 3.9 HN SER 27 4.8 HN ASP- 30 3.8 HN LEU 31 2.9 HN LYS+ 32 2.9 HN LYS+ 34 2.8 HN THR 41 3.4 HN ASP- 44 5.1 HN MET 46 3.0 HB2 MET 46 2.8 HN ARG+ 47 2.8 HN ILE 48 3.0 HN GLN 49 2.9 HA GLN 49 18.6 HA LEU 50 4.0 HN GLY 53 6.4 HN GLN 56 6.4 HN GLY 59 3.7 HA GLU- 60 3.3 HB2 LEU 61 2.7 HN ASP- 63 4.3 HN LEU 71 2.9 HN GLY 72 5.9 HN VAL 73 2.8 HN ASP- 75 2.9 HN ILE 79 3.9 HN ALA 81 2.9 HB2 ASP- 83 2.6 HB3 ASP- 83 3.4 QA GLY 86 2.6 HN ASN 88 4.3 HD21 ASN 88 2.7 HN ASP- 90 2.8 QD PHE 91 4.0 HN MET 96 3.4 HN VAL 97 3.2 HN TYR 107 3.1 HN TRP 117 3.4 HN LYS+ 118 3.0 Peak 2 (3.59, 3.59, 54.81 ppm): 1 diagonal assignment: * HA ALA 24 - HA ALA 24 (0.59) kept Peak 3 (0.62, 3.59, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 2.76, residual support = 21.6: O T QB ALA 24 - HA ALA 24 2.13 +/- 0.01 99.676% * 98.9223% (0.59 2.76 21.61) = 99.998% kept QG1 VAL 4 - HA ALA 24 5.58 +/- 0.11 0.312% * 0.6215% (0.52 0.02 33.75) = 0.002% T QD1 LEU 35 - HA ALA 24 10.35 +/- 0.34 0.008% * 0.2211% (0.18 0.02 0.02) = 0.000% T QD1 ILE 48 - HA ALA 24 11.79 +/- 0.31 0.004% * 0.1106% (0.09 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 15.95 +/- 0.27 0.001% * 0.1244% (0.10 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 4 (0.62, 0.62, 60.31 ppm): 1 diagonal assignment: * QB ALA 24 - QB ALA 24 (1.00) kept Peak 6 (3.59, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.76, residual support = 21.6: O T HA ALA 24 - QB ALA 24 2.13 +/- 0.01 98.824% * 98.6733% (0.99 2.76 21.61) = 99.997% kept HA2 GLY 25 - QB ALA 24 4.46 +/- 0.07 1.174% * 0.2226% (0.31 0.02 26.55) = 0.003% T HA LYS+ 32 - QB ALA 24 13.51 +/- 0.18 0.002% * 0.4082% (0.57 0.02 0.02) = 0.000% HD3 PRO 17 - QB ALA 24 20.20 +/- 0.38 0.000% * 0.6959% (0.97 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 7 (4.48, 4.48, 52.55 ppm): 1 diagonal assignment: * HA ALA 13 - HA ALA 13 (0.86) kept Peak 8 (1.42, 4.48, 52.55 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 3.41, residual support = 23.3: O T QB ALA 13 - HA ALA 13 2.13 +/- 0.02 99.957% * 97.1457% (0.79 3.41 23.35) = 100.000% kept QG2 THR 10 - HA ALA 13 7.84 +/- 0.06 0.040% * 0.0963% (0.13 0.02 2.07) = 0.000% HG13 ILE 9 - HA ALA 13 13.17 +/- 0.29 0.002% * 0.1718% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA ALA 13 14.10 +/- 0.31 0.001% * 0.1223% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 13 20.05 +/- 0.30 0.000% * 0.5975% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ALA 13 21.07 +/- 0.82 0.000% * 0.6057% (0.84 0.02 0.02) = 0.000% QB ALA 65 - HA ALA 13 22.69 +/- 0.38 0.000% * 0.4723% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ALA 13 27.11 +/- 0.34 0.000% * 0.6166% (0.86 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 13 25.71 +/- 0.35 0.000% * 0.1718% (0.24 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.42, 1.42, 62.25 ppm): 1 diagonal assignment: * QB ALA 13 - QB ALA 13 (0.93) kept Peak 10 (4.48, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.963, support = 3.41, residual support = 23.3: O T HA ALA 13 - QB ALA 13 2.13 +/- 0.02 93.370% * 97.7145% (0.96 3.41 23.35) = 99.988% kept HA THR 14 - QB ALA 13 4.07 +/- 0.03 1.886% * 0.3256% (0.55 0.02 43.87) = 0.007% HB THR 11 - QB ALA 13 3.50 +/- 0.11 4.737% * 0.1007% (0.17 0.02 14.95) = 0.005% HA ASP- 90 - QB ALA 13 11.70 +/- 0.47 0.003% * 0.4395% (0.74 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 13 13.62 +/- 0.20 0.001% * 0.4395% (0.74 0.02 0.02) = 0.000% HA THR 62 - QB ALA 13 15.37 +/- 0.57 0.001% * 0.5158% (0.87 0.02 0.02) = 0.000% HA ASP- 93 - QB ALA 13 15.83 +/- 0.65 0.001% * 0.1599% (0.27 0.02 0.02) = 0.000% HA MET 96 - QB ALA 13 20.51 +/- 1.34 0.000% * 0.2158% (0.36 0.02 0.02) = 0.000% HA MET 102 - QB ALA 13 23.51 +/- 5.02 0.000% * 0.0887% (0.15 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.35, 4.35, 52.55 ppm): 1 diagonal assignment: * HA ALA 65 - HA ALA 65 (0.89) kept Peak 12 (1.40, 4.35, 52.55 ppm): 8 chemical-shift based assignments, quality = 0.845, support = 2.27, residual support = 19.1: O T QB ALA 65 - HA ALA 65 2.13 +/- 0.01 99.917% * 96.5725% (0.85 2.27 19.14) = 100.000% kept T HG3 LYS+ 66 - HA ALA 65 6.99 +/- 0.15 0.082% * 0.5457% (0.54 0.02 31.39) = 0.000% T HB3 LYS+ 58 - HA ALA 65 17.04 +/- 0.27 0.000% * 0.8260% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 65 18.79 +/- 0.25 0.000% * 0.7804% (0.77 0.02 0.02) = 0.000% T HG2 LYS+ 58 - HA ALA 65 19.27 +/- 0.39 0.000% * 0.4033% (0.40 0.02 0.02) = 0.000% QB ALA 13 - HA ALA 65 20.74 +/- 0.31 0.000% * 0.3069% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 65 18.80 +/- 0.44 0.000% * 0.1619% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HA ALA 65 56.97 +/-10.95 0.000% * 0.4033% (0.40 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 13 (5.24, 5.24, 50.28 ppm): 1 diagonal assignment: * HA ALA 81 - HA ALA 81 (0.78) kept Peak 14 (1.06, 5.24, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 2.91, residual support = 18.6: O T QB ALA 81 - HA ALA 81 2.12 +/- 0.02 99.774% * 61.7598% (0.65 2.91 18.58) = 99.874% kept QG2 THR 10 - HA ALA 81 5.98 +/- 0.25 0.208% * 37.2793% (0.77 1.50 37.84) = 0.125% T HB3 LEU 50 - HA ALA 81 9.38 +/- 0.21 0.014% * 0.4804% (0.74 0.02 0.02) = 0.000% QD2 LEU 71 - HA ALA 81 11.01 +/- 0.31 0.005% * 0.4804% (0.74 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.27, 4.25, 52.55 ppm): 11 chemical-shift based assignments, quality = 0.157, support = 1.27, residual support = 4.54: O T QB ALA 116 - HA ALA 116 2.13 +/- 0.01 100.000% * 91.4555% (0.16 1.27 4.54) = 100.000% kept QG LYS+ 21 - HA ALA 116 48.75 +/-14.51 0.000% * 0.5863% (0.06 0.02 0.02) = 0.000% QG LYS+ 99 - HA ALA 116 44.17 +/- 3.92 0.000% * 1.3551% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 116 49.33 +/-12.34 0.000% * 0.7535% (0.08 0.02 0.02) = 0.000% HG13 ILE 79 - HA ALA 116 57.91 +/-13.69 0.000% * 1.3551% (0.15 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 116 55.16 +/-11.61 0.000% * 1.1939% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 116 54.61 +/-11.62 0.000% * 0.8219% (0.09 0.02 0.02) = 0.000% HG LEU 50 - HA ALA 116 61.03 +/-13.90 0.000% * 1.4421% (0.16 0.02 0.02) = 0.000% HB3 LEU 61 - HA ALA 116 59.62 +/-10.82 0.000% * 0.4344% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 116 63.06 +/-13.12 0.000% * 0.3611% (0.04 0.02 0.02) = 0.000% QG LYS+ 92 - HA ALA 116 54.79 +/- 7.47 0.000% * 0.2410% (0.03 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 17 (4.25, 4.25, 52.55 ppm): 1 diagonal assignment: * HA ALA 116 - HA ALA 116 (0.03) kept Peak 18 (1.27, 1.27, 60.63 ppm): 1 diagonal assignment: * QB ALA 116 - QB ALA 116 (0.85) kept Peak 19 (4.22, 1.27, 60.63 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 1.27, residual support = 4.54: O T HA ALA 116 - QB ALA 116 2.13 +/- 0.01 100.000% * 91.4021% (0.92 1.27 4.54) = 100.000% kept HB THR 2 - QB ALA 116 45.78 +/-14.00 0.000% * 0.9900% (0.63 0.02 0.02) = 0.000% HA GLU- 3 - QB ALA 116 48.11 +/-13.53 0.000% * 1.4127% (0.90 0.02 0.02) = 0.000% HA THR 2 - QB ALA 116 46.37 +/-13.64 0.000% * 0.2852% (0.18 0.02 0.02) = 0.000% HA GLU- 101 - QB ALA 116 38.21 +/- 2.57 0.000% * 1.1015% (0.71 0.02 0.02) = 0.000% HA MET 26 - QB ALA 116 44.92 +/- 9.66 0.000% * 0.5925% (0.38 0.02 0.02) = 0.000% HB THR 85 - QB ALA 116 45.75 +/- 7.09 0.000% * 1.3909% (0.89 0.02 0.02) = 0.000% HA LYS+ 99 - QB ALA 116 42.13 +/- 3.46 0.000% * 0.9900% (0.63 0.02 0.02) = 0.000% HA1 GLY 76 - QB ALA 116 50.68 +/-13.86 0.000% * 0.2524% (0.16 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 116 50.16 +/- 6.58 0.000% * 0.9900% (0.63 0.02 0.02) = 0.000% HA GLU- 94 - QB ALA 116 49.18 +/- 5.94 0.000% * 0.5925% (0.38 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.07, 1.07, 63.55 ppm): 1 diagonal assignment: * QB ALA 81 - QB ALA 81 (1.00) kept Peak 21 (5.24, 1.07, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.91, residual support = 18.6: O T HA ALA 81 - QB ALA 81 2.12 +/- 0.02 99.949% * 98.9403% (0.98 2.91 18.58) = 100.000% kept T HA LEU 50 - QB ALA 81 7.70 +/- 0.21 0.045% * 0.5299% (0.76 0.02 0.02) = 0.000% HA TYR 22 - QB ALA 81 10.71 +/- 0.24 0.006% * 0.5299% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 22 (1.40, 1.40, 60.96 ppm): 1 diagonal assignment: * QB ALA 65 - QB ALA 65 (0.64) kept Peak 23 (4.34, 1.40, 60.96 ppm): 9 chemical-shift based assignments, quality = 0.718, support = 2.27, residual support = 19.1: O T HA ALA 65 - QB ALA 65 2.13 +/- 0.01 93.927% * 95.5024% (0.72 2.27 19.14) = 99.968% kept HA LYS+ 66 - QB ALA 65 4.15 +/- 0.09 1.750% * 0.8877% (0.76 0.02 31.39) = 0.017% T HA SER 95 - QB ALA 65 3.58 +/- 0.08 4.229% * 0.2896% (0.25 0.02 5.06) = 0.014% HA ASN 29 - QB ALA 65 7.17 +/- 0.26 0.067% * 0.9198% (0.78 0.02 36.67) = 0.001% HB2 SER 67 - QB ALA 65 8.67 +/- 0.31 0.022% * 0.6071% (0.52 0.02 0.02) = 0.000% T HA LYS+ 69 - QB ALA 65 11.60 +/- 0.15 0.004% * 0.8416% (0.72 0.02 0.02) = 0.000% HA ASP- 75 - QB ALA 65 16.55 +/- 0.25 0.000% * 0.4568% (0.39 0.02 0.02) = 0.000% HA VAL 4 - QB ALA 65 14.97 +/- 0.32 0.001% * 0.2340% (0.20 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 65 21.41 +/- 0.18 0.000% * 0.2609% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 24 (5.63, 5.63, 54.16 ppm): 1 diagonal assignment: * HA HIS 80 - HA HIS 80 (0.85) kept Peak 25 (3.29, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.708, support = 4.63, residual support = 102.1: O T HB2 HIS 80 - HA HIS 80 3.01 +/- 0.01 99.809% * 99.6999% (0.71 4.63 102.14) = 100.000% kept QB TYR 77 - HA HIS 80 8.56 +/- 0.07 0.188% * 0.1341% (0.22 0.02 0.02) = 0.000% HD2 ARG+ 74 - HA HIS 80 17.56 +/- 0.66 0.003% * 0.1660% (0.27 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 26 (2.59, 5.63, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.853, support = 4.31, residual support = 102.1: O T HB3 HIS 80 - HA HIS 80 2.34 +/- 0.02 99.959% * 97.6341% (0.85 4.31 102.14) = 100.000% kept QG MET 18 - HA HIS 80 9.07 +/- 0.41 0.031% * 0.3035% (0.57 0.02 0.02) = 0.000% HB3 TYR 5 - HA HIS 80 13.51 +/- 0.19 0.003% * 0.4649% (0.88 0.02 0.02) = 0.000% HB3 ASP- 93 - HA HIS 80 15.24 +/- 1.55 0.002% * 0.4649% (0.88 0.02 0.02) = 0.000% HB3 ASP- 6 - HA HIS 80 13.46 +/- 0.30 0.003% * 0.2656% (0.50 0.02 0.02) = 0.000% QB ASN 29 - HA HIS 80 14.40 +/- 0.20 0.002% * 0.2283% (0.43 0.02 0.02) = 0.000% HB3 ASP- 75 - HA HIS 80 16.03 +/- 0.22 0.001% * 0.3918% (0.74 0.02 0.02) = 0.000% QE LYS+ 99 - HA HIS 80 23.54 +/- 3.72 0.000% * 0.2468% (0.46 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 27 (3.31, 3.31, 35.07 ppm): 1 diagonal assignment: * HB2 HIS 80 - HB2 HIS 80 (0.84) kept Peak 28 (2.60, 2.60, 35.07 ppm): 1 diagonal assignment: * HB3 HIS 80 - HB3 HIS 80 (0.88) kept Peak 29 (5.63, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 102.1: O T HA HIS 80 - HB3 HIS 80 2.34 +/- 0.02 100.000% *100.0000% (0.89 4.31 102.14) = 100.000% kept Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 30 (5.63, 3.31, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.63, residual support = 102.1: O T HA HIS 80 - HB2 HIS 80 3.01 +/- 0.01 100.000% *100.0000% (0.87 4.63 102.14) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 31 (3.85, 3.85, 28.60 ppm): 1 diagonal assignment: * HB THR 41 - HB THR 41 (0.20) kept Peak 32 (0.96, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.168, support = 3.5, residual support = 48.9: O T QG2 THR 41 - HB THR 41 2.14 +/- 0.00 99.970% * 95.7164% (0.17 3.50 48.88) = 100.000% kept QG2 VAL 43 - HB THR 41 8.56 +/- 0.24 0.025% * 1.1664% (0.36 0.02 0.02) = 0.000% T QG2 THR 10 - HB THR 41 11.14 +/- 0.32 0.005% * 1.4090% (0.43 0.02 0.02) = 0.000% HG LEU 57 - HB THR 41 19.59 +/- 0.56 0.000% * 0.8835% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB THR 41 27.28 +/- 0.48 0.000% * 0.8247% (0.25 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 33 (4.51, 3.85, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.374, support = 3.3, residual support = 48.9: O T HA THR 41 - HB THR 41 2.62 +/- 0.04 99.557% * 95.7580% (0.37 3.30 48.88) = 99.998% kept HB THR 11 - HB THR 41 7.15 +/- 0.34 0.261% * 0.6876% (0.44 0.02 0.02) = 0.002% T HA SER 45 - HB THR 41 7.97 +/- 0.32 0.133% * 0.2852% (0.18 0.02 7.08) = 0.000% HA ASP- 90 - HB THR 41 11.12 +/- 1.30 0.022% * 0.3110% (0.20 0.02 0.02) = 0.000% T HA THR 14 - HB THR 41 11.89 +/- 0.32 0.012% * 0.4488% (0.29 0.02 0.02) = 0.000% HA ASP- 93 - HB THR 41 14.44 +/- 0.92 0.004% * 0.6404% (0.41 0.02 0.02) = 0.000% HA PHE 91 - HB THR 41 13.45 +/- 0.86 0.006% * 0.2604% (0.17 0.02 0.02) = 0.000% HA THR 62 - HB THR 41 14.82 +/- 0.84 0.003% * 0.2141% (0.14 0.02 0.02) = 0.000% HA MET 96 - HB THR 41 18.98 +/- 1.71 0.001% * 0.5795% (0.37 0.02 0.02) = 0.000% HA LYS+ 20 - HB THR 41 17.54 +/- 0.32 0.001% * 0.3110% (0.20 0.02 0.02) = 0.000% HA PRO 23 - HB THR 41 23.45 +/- 0.34 0.000% * 0.5038% (0.33 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.64, 0.64, 52.22 ppm): 1 diagonal assignment: * QD1 ILE 48 - QD1 ILE 48 (0.47) kept Peak 56 (0.74, 0.64, 52.22 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 6.0, residual support = 225.8: T QG2 ILE 48 - QD1 ILE 48 2.14 +/- 0.12 97.644% * 99.2929% (0.69 6.00 225.83) = 99.993% kept QD2 LEU 35 - QD1 ILE 48 4.26 +/- 0.36 1.847% * 0.3251% (0.67 0.02 0.02) = 0.006% QD1 LEU 61 - QD1 ILE 48 6.23 +/- 0.94 0.405% * 0.2409% (0.50 0.02 26.76) = 0.001% QG2 THR 10 - QD1 ILE 48 6.82 +/- 0.30 0.104% * 0.1410% (0.29 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 57 (1.19, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 5.31, residual support = 225.8: O HG13 ILE 48 - QD1 ILE 48 2.13 +/- 0.01 99.874% * 98.6579% (0.69 5.31 225.83) = 100.000% kept QG2 THR 10 - QD1 ILE 48 6.82 +/- 0.30 0.097% * 0.2678% (0.49 0.02 0.02) = 0.000% QG2 THR 42 - QD1 ILE 48 8.56 +/- 0.21 0.024% * 0.3591% (0.66 0.02 0.02) = 0.000% HB3 LEU 57 - QD1 ILE 48 11.30 +/- 0.42 0.005% * 0.1668% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 ILE 48 14.46 +/- 0.65 0.001% * 0.0928% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - QD1 ILE 48 29.42 +/- 6.63 0.000% * 0.1035% (0.19 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 ILE 48 45.87 +/- 9.16 0.000% * 0.3520% (0.65 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.15, 0.64, 52.22 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 5.31, residual support = 225.8: O T HB ILE 48 - QD1 ILE 48 3.20 +/- 0.01 97.497% * 99.5693% (0.52 5.31 225.83) = 99.993% kept HB2 GLU- 36 - QD1 ILE 48 5.95 +/- 0.26 2.454% * 0.2580% (0.36 0.02 0.02) = 0.007% QG GLU- 98 - QD1 ILE 48 12.79 +/- 1.41 0.035% * 0.0970% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - QD1 ILE 48 15.87 +/- 2.89 0.014% * 0.0757% (0.11 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 60 (1.30, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.681, support = 5.31, residual support = 225.8: O HG12 ILE 48 - QD1 ILE 48 2.13 +/- 0.01 99.238% * 97.8957% (0.68 5.31 225.83) = 99.998% kept T HB3 LEU 31 - QD1 ILE 48 5.42 +/- 0.47 0.450% * 0.2841% (0.52 0.02 0.02) = 0.001% HG13 ILE 79 - QD1 ILE 48 6.38 +/- 0.29 0.144% * 0.1528% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - QD1 ILE 48 6.82 +/- 0.30 0.096% * 0.1512% (0.28 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 48 10.26 +/- 1.10 0.010% * 0.3709% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD1 ILE 48 8.16 +/- 0.32 0.033% * 0.0736% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 ILE 48 9.41 +/- 0.31 0.014% * 0.1314% (0.24 0.02 0.02) = 0.000% QG LYS+ 21 - QD1 ILE 48 11.23 +/- 0.30 0.005% * 0.3334% (0.62 0.02 0.02) = 0.000% T HB3 LYS+ 21 - QD1 ILE 48 12.53 +/- 0.35 0.002% * 0.2699% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 ILE 48 10.71 +/- 0.39 0.006% * 0.0574% (0.11 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 ILE 48 14.49 +/- 2.31 0.002% * 0.1528% (0.28 0.02 0.02) = 0.000% QB ALA 116 - QD1 ILE 48 38.79 +/- 7.39 0.000% * 0.1268% (0.23 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 61 (0.71, 0.71, 53.84 ppm): 1 diagonal assignment: * QD1 ILE 79 - QD1 ILE 79 (1.00) kept Peak 62 (0.85, 0.85, 53.84 ppm): 1 diagonal assignment: * QD1 ILE 9 - QD1 ILE 9 (1.00) kept Peak 64 (1.44, 0.85, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.6, residual support = 107.1: O T HG13 ILE 9 - QD1 ILE 9 2.15 +/- 0.01 98.117% * 98.4692% (0.99 4.60 107.06) = 99.996% kept T HG12 ILE 79 - QD1 ILE 9 4.38 +/- 0.22 1.461% * 0.1200% (0.28 0.02 9.44) = 0.002% T HG2 ARG+ 78 - QD1 ILE 9 5.55 +/- 0.48 0.385% * 0.4084% (0.95 0.02 0.02) = 0.002% QB ALA 13 - QD1 ILE 9 8.59 +/- 0.11 0.024% * 0.2444% (0.57 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 ILE 9 10.70 +/- 0.23 0.007% * 0.4312% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QD1 ILE 9 11.59 +/- 0.78 0.004% * 0.1936% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 9 13.72 +/- 0.18 0.001% * 0.1332% (0.31 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 65 (1.50, 0.85, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.47, residual support = 107.1: O HG12 ILE 9 - QD1 ILE 9 2.15 +/- 0.01 99.832% * 98.0398% (0.99 4.47 107.06) = 100.000% kept HB2 LYS+ 21 - QD1 ILE 9 7.15 +/- 0.20 0.075% * 0.1821% (0.41 0.02 0.65) = 0.000% QG LYS+ 33 - QD1 ILE 9 8.95 +/- 0.46 0.020% * 0.4088% (0.92 0.02 0.02) = 0.000% QD LYS+ 32 - QD1 ILE 9 8.93 +/- 0.46 0.021% * 0.2865% (0.65 0.02 0.02) = 0.000% QD LYS+ 21 - QD1 ILE 9 8.21 +/- 0.13 0.033% * 0.1821% (0.41 0.02 0.65) = 0.000% T HB3 ARG+ 47 - QD1 ILE 9 9.70 +/- 0.33 0.012% * 0.4341% (0.98 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 ILE 9 10.70 +/- 0.23 0.007% * 0.3890% (0.88 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 ILE 9 45.61 +/-11.61 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.00, 0.85, 53.84 ppm): 13 chemical-shift based assignments, quality = 0.831, support = 4.84, residual support = 88.0: O T HB ILE 9 - QD1 ILE 9 3.15 +/- 0.01 31.121% * 86.3945% (0.97 5.41 107.06) = 80.515% kept T HB ILE 79 - QD1 ILE 9 2.86 +/- 0.16 56.663% * 11.4649% (0.28 2.49 9.44) = 19.454% kept T QB MET 18 - QD1 ILE 9 3.79 +/- 0.13 10.739% * 0.0579% (0.18 0.02 33.04) = 0.019% HB3 LYS+ 34 - QD1 ILE 9 5.90 +/- 0.32 0.788% * 0.2868% (0.87 0.02 0.02) = 0.007% HB2 GLU- 19 - QD1 ILE 9 6.43 +/- 0.19 0.441% * 0.3241% (0.98 0.02 0.02) = 0.004% T HB3 MET 26 - QD1 ILE 9 8.94 +/- 0.26 0.062% * 0.3052% (0.92 0.02 0.02) = 0.001% HG3 MET 46 - QD1 ILE 9 8.92 +/- 0.33 0.063% * 0.2648% (0.80 0.02 0.02) = 0.000% HG2 PRO 17 - QD1 ILE 9 8.77 +/- 0.34 0.071% * 0.1609% (0.49 0.02 0.14) = 0.000% HG3 GLU- 60 - QD1 ILE 9 11.44 +/- 0.64 0.015% * 0.2006% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 33 - QD1 ILE 9 9.84 +/- 0.47 0.036% * 0.0447% (0.14 0.02 0.02) = 0.000% QG MET 102 - QD1 ILE 9 21.56 +/- 3.57 0.001% * 0.3299% (1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 9 17.71 +/- 2.13 0.001% * 0.0919% (0.28 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 9 41.29 +/-10.94 0.000% * 0.0736% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.83, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.42, residual support = 246.0: T QG2 ILE 79 - QD1 ILE 79 2.14 +/- 0.07 91.884% * 97.9205% (0.98 6.42 246.04) = 99.988% kept QD2 LEU 61 - QD1 ILE 79 3.88 +/- 0.88 6.302% * 0.1279% (0.41 0.02 0.02) = 0.009% QD1 ILE 9 - QD1 ILE 79 4.83 +/- 0.16 0.726% * 0.2013% (0.65 0.02 9.44) = 0.002% QD1 LEU 68 - QD1 ILE 79 4.90 +/- 0.36 0.716% * 0.1168% (0.38 0.02 0.02) = 0.001% T QG2 ILE 9 - QD1 ILE 79 6.27 +/- 0.14 0.149% * 0.2378% (0.76 0.02 9.44) = 0.000% QG2 THR 10 - QD1 ILE 79 6.44 +/- 0.28 0.132% * 0.2134% (0.69 0.02 18.16) = 0.000% HG LEU 71 - QD1 ILE 79 7.80 +/- 0.17 0.040% * 0.3105% (1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 ILE 79 8.66 +/- 0.15 0.021% * 0.3004% (0.97 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 ILE 79 9.26 +/- 0.28 0.015% * 0.2492% (0.80 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 ILE 79 10.57 +/- 0.18 0.006% * 0.2260% (0.73 0.02 0.02) = 0.000% QD2 LEU 37 - QD1 ILE 79 10.19 +/- 0.76 0.009% * 0.0961% (0.31 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.28, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 246.0: O T HG13 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 89.517% * 98.0595% (1.00 6.11 246.04) = 99.977% kept T HG LEU 50 - QD1 ILE 79 3.23 +/- 0.09 7.683% * 0.2076% (0.65 0.02 8.00) = 0.018% HG LEU 31 - QD1 ILE 79 4.37 +/- 0.53 1.706% * 0.1438% (0.45 0.02 0.10) = 0.003% HB3 LEU 31 - QD1 ILE 79 5.49 +/- 0.18 0.323% * 0.2680% (0.84 0.02 0.10) = 0.001% HB3 LYS+ 58 - QD1 ILE 79 5.36 +/- 0.19 0.373% * 0.0843% (0.26 0.02 0.02) = 0.000% HG12 ILE 48 - QD1 ILE 79 5.77 +/- 0.33 0.252% * 0.1094% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - QD1 ILE 79 6.44 +/- 0.28 0.126% * 0.1477% (0.46 0.02 18.16) = 0.000% QG LYS+ 21 - QD1 ILE 79 9.02 +/- 0.21 0.016% * 0.2204% (0.69 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 79 12.57 +/- 1.77 0.004% * 0.1204% (0.38 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 ILE 79 17.61 +/- 2.00 0.000% * 0.3208% (1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 ILE 79 40.60 +/- 8.65 0.000% * 0.3180% (0.99 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 69 (1.47, 0.71, 53.84 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 246.0: O T HG12 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 99.135% * 99.0916% (1.00 5.66 246.04) = 99.998% kept HB3 LYS+ 58 - QD1 ILE 79 5.36 +/- 0.19 0.410% * 0.3443% (0.98 0.02 0.02) = 0.001% T HG2 ARG+ 78 - QD1 ILE 79 5.49 +/- 0.43 0.392% * 0.1570% (0.45 0.02 78.43) = 0.001% T HG13 ILE 9 - QD1 ILE 79 7.65 +/- 0.22 0.048% * 0.1194% (0.34 0.02 9.44) = 0.000% HB2 LYS+ 21 - QD1 ILE 79 10.42 +/- 0.30 0.008% * 0.2265% (0.65 0.02 0.02) = 0.000% QG LYS+ 33 - QD1 ILE 79 10.61 +/- 0.24 0.007% * 0.0613% (0.18 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 70 (2.02, 0.71, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 246.0: O T HB ILE 79 - QD1 ILE 79 3.20 +/- 0.00 95.411% * 97.3588% (0.99 6.31 246.04) = 99.991% kept HG3 GLN 49 - QD1 ILE 79 5.94 +/- 0.21 2.392% * 0.1637% (0.53 0.02 3.93) = 0.004% HG3 GLU- 60 - QD1 ILE 79 7.22 +/- 0.61 0.857% * 0.2790% (0.90 0.02 0.02) = 0.003% QB MET 18 - QD1 ILE 79 8.48 +/- 0.18 0.281% * 0.2872% (0.92 0.02 0.02) = 0.001% T HB ILE 9 - QD1 ILE 79 8.31 +/- 0.14 0.314% * 0.1514% (0.49 0.02 9.44) = 0.001% HG3 MET 46 - QD1 ILE 79 9.66 +/- 0.92 0.173% * 0.2259% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD1 ILE 79 9.73 +/- 0.25 0.123% * 0.2013% (0.65 0.02 0.02) = 0.000% HB3 MET 26 - QD1 ILE 79 8.23 +/- 0.52 0.360% * 0.0545% (0.18 0.02 0.02) = 0.000% HB2 GLU- 19 - QD1 ILE 79 11.14 +/- 0.37 0.055% * 0.0776% (0.25 0.02 0.02) = 0.000% QG MET 96 - QD1 ILE 79 14.13 +/- 0.95 0.015% * 0.2259% (0.73 0.02 0.02) = 0.000% HB VAL 97 - QD1 ILE 79 15.40 +/- 1.94 0.011% * 0.2491% (0.80 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 79 16.72 +/- 1.85 0.006% * 0.3084% (0.99 0.02 0.02) = 0.000% QG MET 102 - QD1 ILE 79 21.94 +/- 2.97 0.001% * 0.1168% (0.38 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 79 44.15 +/- 9.73 0.000% * 0.3003% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 71 (5.53, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.44, residual support = 107.1: T HA ILE 9 - QD1 ILE 9 1.88 +/- 0.06 100.000% *100.0000% (0.92 5.44 107.06) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 72 (2.16, 2.16, 38.31 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.63) kept Peak 73 (0.65, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.605, support = 5.31, residual support = 225.6: O T QD1 ILE 48 - HB ILE 48 3.20 +/- 0.01 80.126% * 99.2804% (0.61 5.31 225.83) = 99.917% kept QD1 LEU 31 - HB ILE 48 4.08 +/- 0.27 19.719% * 0.3359% (0.54 0.02 0.02) = 0.083% QG2 THR 10 - HB ILE 48 9.43 +/- 0.34 0.126% * 0.0835% (0.14 0.02 0.02) = 0.000% QG1 VAL 4 - HB ILE 48 13.80 +/- 0.35 0.013% * 0.2037% (0.33 0.02 0.02) = 0.000% T QB ALA 24 - HB ILE 48 13.15 +/- 0.30 0.017% * 0.0965% (0.16 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 2.16, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.594, support = 5.44, residual support = 225.8: O T QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 96.835% * 99.1520% (0.59 5.44 225.83) = 99.989% kept QD1 LEU 61 - HB ILE 48 4.93 +/- 1.09 3.112% * 0.3343% (0.54 0.02 26.76) = 0.011% QD2 LEU 35 - HB ILE 48 7.77 +/- 0.44 0.041% * 0.3457% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HB ILE 48 9.43 +/- 0.34 0.012% * 0.1680% (0.27 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 75 (1.20, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.545, support = 5.0, residual support = 225.8: O T HG13 ILE 48 - HB ILE 48 2.46 +/- 0.05 99.954% * 98.9943% (0.54 5.00 225.83) = 100.000% kept QG2 THR 10 - HB ILE 48 9.43 +/- 0.34 0.032% * 0.3169% (0.44 0.02 0.02) = 0.000% QG2 THR 42 - HB ILE 48 12.35 +/- 0.22 0.006% * 0.3136% (0.43 0.02 0.02) = 0.000% HB3 LEU 57 - HB ILE 48 12.14 +/- 0.46 0.007% * 0.0799% (0.11 0.02 0.02) = 0.000% QG LYS+ 118 - HB ILE 48 56.67 +/-10.87 0.000% * 0.2953% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 76 (1.29, 2.16, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.48, support = 5.0, residual support = 225.8: O T HG12 ILE 48 - HB ILE 48 2.42 +/- 0.05 99.633% * 96.7763% (0.48 5.00 225.83) = 99.999% kept HB3 LEU 31 - HB ILE 48 7.35 +/- 0.44 0.141% * 0.5020% (0.62 0.02 0.02) = 0.001% HG13 ILE 79 - HB ILE 48 7.95 +/- 0.18 0.081% * 0.3871% (0.48 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 48 10.56 +/- 1.81 0.035% * 0.4056% (0.50 0.02 0.02) = 0.000% QG2 THR 10 - HB ILE 48 9.43 +/- 0.34 0.030% * 0.2181% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 48 8.98 +/- 0.29 0.039% * 0.1574% (0.20 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 48 9.12 +/- 0.23 0.036% * 0.1263% (0.16 0.02 1.34) = 0.000% QG LYS+ 21 - HB ILE 48 14.60 +/- 0.26 0.002% * 0.5020% (0.62 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 48 17.54 +/- 2.41 0.001% * 0.3871% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB ILE 48 16.79 +/- 0.34 0.001% * 0.1901% (0.24 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 48 48.17 +/- 8.57 0.000% * 0.3479% (0.43 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 77 (2.02, 2.02, 39.28 ppm): 2 diagonal assignments: * HB ILE 79 - HB ILE 79 (0.94) kept HB ILE 9 - HB ILE 9 (0.23) kept Peak 78 (1.46, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.914, support = 5.87, residual support = 234.1: O T HG12 ILE 79 - HB ILE 79 2.50 +/- 0.01 55.203% * 88.3427% (0.99 6.00 246.04) = 91.381% kept O T HG13 ILE 9 - HB ILE 9 2.61 +/- 0.11 43.514% * 10.5672% (0.16 4.51 107.06) = 8.616% kept T HG2 ARG+ 78 - HB ILE 79 5.22 +/- 0.39 0.742% * 0.1564% (0.52 0.02 78.43) = 0.002% T HG13 ILE 9 - HB ILE 79 5.76 +/- 0.19 0.383% * 0.1222% (0.41 0.02 9.44) = 0.001% HB3 LYS+ 58 - HB ILE 79 9.56 +/- 0.22 0.018% * 0.2933% (0.98 0.02 0.02) = 0.000% T HG2 ARG+ 78 - HB ILE 9 7.56 +/- 0.60 0.081% * 0.0600% (0.20 0.02 0.02) = 0.000% T HG12 ILE 79 - HB ILE 9 8.66 +/- 0.24 0.033% * 0.1129% (0.38 0.02 9.44) = 0.000% HB2 LYS+ 21 - HB ILE 79 9.91 +/- 0.31 0.015% * 0.1683% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 9 10.51 +/- 0.37 0.010% * 0.0645% (0.22 0.02 0.65) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.29 +/- 0.22 0.001% * 0.1124% (0.38 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 79 (1.27, 2.02, 39.28 ppm): 24 chemical-shift based assignments, quality = 0.958, support = 6.28, residual support = 245.8: O T HG13 ILE 79 - HB ILE 79 2.38 +/- 0.01 98.155% * 72.5785% (0.96 6.28 246.04) = 99.921% kept T QG2 THR 10 - HB ILE 79 6.75 +/- 0.33 0.197% * 13.9344% (0.47 2.47 18.16) = 0.038% T QG2 THR 10 - HB ILE 9 6.52 +/- 0.06 0.232% * 11.5871% (0.18 5.36 48.00) = 0.038% HG LEU 31 - HB ILE 79 5.38 +/- 0.31 0.797% * 0.1452% (0.60 0.02 0.10) = 0.002% HG LEU 50 - HB ILE 79 6.46 +/- 0.20 0.249% * 0.1917% (0.80 0.02 8.00) = 0.001% HB3 LEU 31 - HB ILE 79 7.08 +/- 0.32 0.147% * 0.1644% (0.68 0.02 0.10) = 0.000% QG LYS+ 21 - HB ILE 79 9.03 +/- 0.28 0.034% * 0.1259% (0.52 0.02 0.02) = 0.000% T HG13 ILE 79 - HB ILE 9 8.77 +/- 0.21 0.039% * 0.0886% (0.37 0.02 9.44) = 0.000% HG12 ILE 48 - HB ILE 79 8.60 +/- 0.41 0.046% * 0.0533% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 9 9.33 +/- 0.61 0.029% * 0.0557% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 79 9.56 +/- 0.22 0.024% * 0.0591% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 9 10.55 +/- 0.45 0.013% * 0.0483% (0.20 0.02 0.65) = 0.000% HB3 LEU 31 - HB ILE 9 11.16 +/- 0.34 0.009% * 0.0630% (0.26 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 79 10.47 +/- 0.41 0.014% * 0.0419% (0.17 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 9 12.48 +/- 0.21 0.005% * 0.0735% (0.31 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 9 11.98 +/- 0.40 0.006% * 0.0204% (0.08 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 79 17.37 +/- 1.87 0.001% * 0.0597% (0.25 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 79 22.15 +/- 2.61 0.000% * 0.2310% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.29 +/- 0.22 0.001% * 0.0226% (0.09 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 9 16.18 +/- 0.53 0.001% * 0.0161% (0.07 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 9 23.77 +/- 3.03 0.000% * 0.0886% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 9 20.30 +/- 1.46 0.000% * 0.0229% (0.10 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 79 47.53 +/-11.17 0.000% * 0.2373% (0.99 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 9 45.71 +/-12.14 0.000% * 0.0909% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.84, 2.02, 39.28 ppm): 24 chemical-shift based assignments, quality = 0.845, support = 6.38, residual support = 216.7: O T QG2 ILE 79 - HB ILE 79 2.11 +/- 0.01 43.837% * 56.4669% (0.97 6.79 246.04) = 78.961% kept O T QG2 ILE 9 - HB ILE 9 2.11 +/- 0.01 44.129% * 14.8868% (0.36 4.84 107.06) = 20.956% kept T QD1 ILE 9 - HB ILE 79 2.86 +/- 0.16 7.490% * 0.1471% (0.86 0.02 9.44) = 0.035% T QG2 THR 10 - HB ILE 79 6.75 +/- 0.33 0.043% * 14.7180% (0.70 2.47 18.16) = 0.020% T QG2 THR 10 - HB ILE 9 6.52 +/- 0.06 0.050% * 12.2387% (0.27 5.36 48.00) = 0.020% O T QD1 ILE 9 - HB ILE 9 3.15 +/- 0.01 3.931% * 0.0564% (0.33 0.02 107.06) = 0.007% T QG2 ILE 9 - HB ILE 79 5.07 +/- 0.13 0.230% * 0.1604% (0.94 0.02 9.44) = 0.001% T QG2 ILE 79 - HB ILE 9 5.60 +/- 0.21 0.128% * 0.0637% (0.37 0.02 9.44) = 0.000% QD1 LEU 68 - HB ILE 79 6.53 +/- 0.43 0.053% * 0.1028% (0.60 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 79 7.01 +/- 0.23 0.033% * 0.0423% (0.25 0.02 8.00) = 0.000% QD2 LEU 61 - HB ILE 79 7.75 +/- 1.06 0.026% * 0.0378% (0.22 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 9 8.31 +/- 0.40 0.012% * 0.0627% (0.37 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 9 7.73 +/- 0.73 0.020% * 0.0342% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 79 10.20 +/- 0.31 0.004% * 0.1636% (0.96 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 79 11.28 +/- 0.16 0.002% * 0.1681% (0.99 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 79 10.32 +/- 0.77 0.004% * 0.0892% (0.52 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 79 12.44 +/- 0.23 0.001% * 0.1521% (0.89 0.02 0.02) = 0.000% QD1 LEU 68 - HB ILE 9 10.79 +/- 0.40 0.003% * 0.0394% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 79 13.65 +/- 0.25 0.001% * 0.1565% (0.92 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 9 12.31 +/- 0.22 0.001% * 0.0644% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 9 14.58 +/- 0.29 0.000% * 0.0600% (0.35 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 9 12.22 +/- 0.20 0.001% * 0.0162% (0.10 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 9 12.71 +/- 1.11 0.001% * 0.0145% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 9 18.44 +/- 0.22 0.000% * 0.0583% (0.34 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.71, 2.02, 39.28 ppm): 16 chemical-shift based assignments, quality = 0.914, support = 6.29, residual support = 245.0: O T QD1 ILE 79 - HB ILE 79 3.20 +/- 0.00 50.741% * 77.3187% (0.92 6.31 246.04) = 99.580% kept T QG2 THR 10 - HB ILE 79 6.75 +/- 0.33 0.607% * 11.5956% (0.35 2.47 18.16) = 0.179% T QG2 THR 10 - HB ILE 9 6.52 +/- 0.06 0.716% * 9.6423% (0.13 5.36 48.00) = 0.175% QG2 VAL 73 - HB ILE 79 4.94 +/- 0.23 3.987% * 0.2379% (0.89 0.02 0.02) = 0.024% T QD2 LEU 35 - HB ILE 9 3.52 +/- 0.09 29.020% * 0.0254% (0.10 0.02 3.26) = 0.019% T QD2 LEU 35 - HB ILE 79 4.33 +/- 0.40 9.528% * 0.0662% (0.25 0.02 0.02) = 0.016% QG2 ILE 48 - HB ILE 79 4.75 +/- 0.13 4.833% * 0.0525% (0.20 0.02 0.02) = 0.006% T QD1 ILE 79 - HB ILE 9 8.31 +/- 0.14 0.167% * 0.0939% (0.35 0.02 9.44) = 0.000% QG1 VAL 82 - HB ILE 79 9.06 +/- 0.34 0.102% * 0.1291% (0.48 0.02 0.02) = 0.000% QD1 LEU 57 - HB ILE 79 11.09 +/- 0.39 0.030% * 0.2449% (0.92 0.02 0.02) = 0.000% QG2 VAL 73 - HB ILE 9 10.08 +/- 0.17 0.052% * 0.0912% (0.34 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 79 11.89 +/- 0.20 0.020% * 0.2449% (0.92 0.02 0.02) = 0.000% QG1 VAL 82 - HB ILE 9 9.70 +/- 0.30 0.068% * 0.0495% (0.19 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 9 8.83 +/- 0.20 0.117% * 0.0201% (0.08 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 9 14.02 +/- 0.17 0.007% * 0.0939% (0.35 0.02 0.02) = 0.000% QD1 LEU 57 - HB ILE 9 14.30 +/- 0.52 0.007% * 0.0939% (0.35 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 83 (2.01, 2.01, 39.28 ppm): 2 diagonal assignments: * HB ILE 9 - HB ILE 9 (0.89) kept HB ILE 79 - HB ILE 79 (0.28) kept Peak 84 (1.28, 1.28, 27.95 ppm): 1 diagonal assignment: * HG13 ILE 79 - HG13 ILE 79 (0.96) kept Peak 85 (1.47, 1.28, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 5.73, residual support = 246.0: O HG12 ILE 79 - HG13 ILE 79 1.75 +/- 0.00 99.903% * 99.0951% (0.96 5.73 246.04) = 100.000% kept HG2 ARG+ 78 - HG13 ILE 79 5.95 +/- 0.36 0.070% * 0.1689% (0.47 0.02 78.43) = 0.000% HB3 LYS+ 58 - HG13 ILE 79 7.94 +/- 0.27 0.012% * 0.3418% (0.95 0.02 0.02) = 0.000% HG13 ILE 9 - HG13 ILE 79 7.96 +/- 0.22 0.012% * 0.1302% (0.36 0.02 9.44) = 0.000% T HB2 LYS+ 21 - HG13 ILE 79 10.25 +/- 0.40 0.003% * 0.2104% (0.58 0.02 0.02) = 0.000% QG LYS+ 33 - HG13 ILE 79 12.95 +/- 0.42 0.001% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 86 (2.03, 1.28, 27.95 ppm): 13 chemical-shift based assignments, quality = 0.953, support = 6.28, residual support = 246.0: O T HB ILE 79 - HG13 ILE 79 2.38 +/- 0.01 99.856% * 97.4886% (0.95 6.28 246.04) = 100.000% kept QB MET 18 - HG13 ILE 79 8.93 +/- 0.27 0.036% * 0.3103% (0.95 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 79 9.19 +/- 0.23 0.030% * 0.2151% (0.66 0.02 3.93) = 0.000% T HB ILE 9 - HG13 ILE 79 8.77 +/- 0.21 0.040% * 0.1068% (0.33 0.02 9.44) = 0.000% HG3 GLU- 60 - HG13 ILE 79 11.13 +/- 0.72 0.011% * 0.2393% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 79 10.95 +/- 0.33 0.011% * 0.1524% (0.47 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 79 12.86 +/- 0.95 0.005% * 0.1773% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HG13 ILE 79 11.07 +/- 0.48 0.010% * 0.0483% (0.15 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 79 18.53 +/- 1.20 0.000% * 0.2716% (0.83 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 79 20.27 +/- 2.42 0.000% * 0.2890% (0.89 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 79 21.35 +/- 2.33 0.000% * 0.3103% (0.95 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 79 27.19 +/- 3.72 0.000% * 0.0781% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 79 52.62 +/-12.49 0.000% * 0.3131% (0.96 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 87 (0.83, 1.28, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.942, support = 6.53, residual support = 246.0: O T QG2 ILE 79 - HG13 ILE 79 3.22 +/- 0.01 83.767% * 97.9562% (0.94 6.53 246.04) = 99.966% kept QD1 ILE 9 - HG13 ILE 79 4.67 +/- 0.19 9.173% * 0.1979% (0.62 0.02 9.44) = 0.022% T QD1 LEU 68 - HG13 ILE 79 5.46 +/- 0.45 3.826% * 0.1148% (0.36 0.02 0.02) = 0.005% T QD2 LEU 61 - HG13 ILE 79 6.48 +/- 0.95 1.928% * 0.1258% (0.40 0.02 0.02) = 0.003% T QG2 ILE 9 - HG13 ILE 79 7.07 +/- 0.13 0.744% * 0.2338% (0.73 0.02 9.44) = 0.002% QG2 THR 10 - HG13 ILE 79 7.92 +/- 0.31 0.388% * 0.2097% (0.66 0.02 18.16) = 0.001% HG LEU 71 - HG13 ILE 79 10.65 +/- 0.21 0.064% * 0.3052% (0.96 0.02 0.02) = 0.000% QG2 VAL 84 - HG13 ILE 79 12.02 +/- 0.15 0.031% * 0.2952% (0.93 0.02 0.02) = 0.000% QG2 VAL 39 - HG13 ILE 79 11.81 +/- 0.31 0.035% * 0.2449% (0.77 0.02 0.02) = 0.000% QD2 LEU 37 - HG13 ILE 79 11.92 +/- 0.85 0.035% * 0.0944% (0.30 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 79 14.35 +/- 0.21 0.011% * 0.2221% (0.70 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 88 (0.71, 1.28, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 6.11, residual support = 245.9: O T QD1 ILE 79 - HG13 ILE 79 2.14 +/- 0.01 88.656% * 98.6050% (0.91 6.11 246.04) = 99.962% kept T QG2 VAL 73 - HG13 ILE 79 3.11 +/- 0.21 10.292% * 0.3148% (0.89 0.02 0.02) = 0.037% T QG2 ILE 48 - HG13 ILE 79 4.69 +/- 0.15 0.831% * 0.0597% (0.17 0.02 0.02) = 0.001% QD2 LEU 35 - HG13 ILE 79 6.19 +/- 0.40 0.166% * 0.0759% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 79 7.92 +/- 0.31 0.036% * 0.1198% (0.34 0.02 18.16) = 0.000% QD1 LEU 57 - HG13 ILE 79 10.64 +/- 0.40 0.006% * 0.3226% (0.91 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 79 10.04 +/- 0.35 0.009% * 0.1794% (0.51 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 79 11.32 +/- 0.21 0.004% * 0.3226% (0.91 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 89 (5.53, 5.53, 58.37 ppm): 1 diagonal assignment: * HA ILE 9 - HA ILE 9 (0.79) kept Peak 90 (2.00, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.766, support = 5.95, residual support = 101.8: O T HB ILE 9 - HA ILE 9 3.02 +/- 0.00 69.692% * 79.8926% (0.79 6.09 107.06) = 94.664% kept T HB ILE 79 - HA ILE 9 3.84 +/- 0.21 17.094% * 18.3031% (0.33 3.39 9.44) = 5.319% kept QB MET 18 - HA ILE 9 4.01 +/- 0.14 12.860% * 0.0730% (0.22 0.02 33.04) = 0.016% HB2 GLU- 19 - HA ILE 9 8.81 +/- 0.25 0.114% * 0.2353% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ILE 9 9.26 +/- 0.40 0.086% * 0.2532% (0.76 0.02 0.02) = 0.000% HG3 MET 46 - HA ILE 9 10.49 +/- 0.33 0.040% * 0.2422% (0.73 0.02 0.02) = 0.000% HG2 PRO 17 - HA ILE 9 9.24 +/- 0.42 0.090% * 0.0895% (0.27 0.02 0.14) = 0.000% HB3 MET 26 - HA ILE 9 13.00 +/- 0.34 0.011% * 0.2101% (0.63 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ILE 9 13.22 +/- 0.69 0.011% * 0.2005% (0.60 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 9 22.13 +/- 2.61 0.001% * 0.1079% (0.33 0.02 0.02) = 0.000% QG MET 102 - HA ILE 9 26.84 +/- 4.42 0.000% * 0.2572% (0.78 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 9 22.16 +/- 2.52 0.001% * 0.0460% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 9 50.62 +/-13.27 0.000% * 0.0895% (0.27 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.49, 5.53, 58.37 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 5.3, residual support = 107.1: O T HG12 ILE 9 - HA ILE 9 3.49 +/- 0.06 96.313% * 97.7832% (0.54 5.30 107.06) = 99.992% kept T HG12 ILE 79 - HA ILE 9 6.16 +/- 0.23 3.254% * 0.1657% (0.24 0.02 9.44) = 0.006% HB3 ARG+ 47 - HA ILE 9 10.53 +/- 0.48 0.136% * 0.4658% (0.69 0.02 0.02) = 0.001% HB2 LYS+ 21 - HA ILE 9 10.83 +/- 0.31 0.111% * 0.4485% (0.66 0.02 0.65) = 0.001% QG LYS+ 33 - HA ILE 9 12.25 +/- 0.45 0.053% * 0.5080% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 9 12.32 +/- 0.24 0.051% * 0.4949% (0.73 0.02 0.02) = 0.000% QD LYS+ 32 - HA ILE 9 11.42 +/- 0.53 0.082% * 0.1339% (0.20 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 93 (0.84, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.741, support = 5.3, residual support = 107.0: T QD1 ILE 9 - HA ILE 9 1.88 +/- 0.06 73.355% * 50.5454% (0.73 5.44 107.06) = 76.644% kept O T QG2 ILE 9 - HA ILE 9 2.28 +/- 0.04 23.539% * 47.9759% (0.78 4.86 107.06) = 23.344% kept T QG2 ILE 79 - HA ILE 9 3.27 +/- 0.20 2.870% * 0.1905% (0.75 0.02 9.44) = 0.011% QG2 THR 10 - HA ILE 9 5.21 +/- 0.10 0.165% * 0.1426% (0.56 0.02 48.00) = 0.000% QG2 VAL 39 - HA ILE 9 8.21 +/- 0.32 0.011% * 0.1996% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HA ILE 9 6.67 +/- 0.22 0.038% * 0.0311% (0.12 0.02 0.65) = 0.000% QD2 LEU 37 - HA ILE 9 8.81 +/- 0.62 0.007% * 0.1222% (0.48 0.02 0.02) = 0.000% QD1 LEU 68 - HA ILE 9 9.33 +/- 0.40 0.005% * 0.1383% (0.54 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 9 10.97 +/- 0.19 0.002% * 0.1944% (0.76 0.02 0.02) = 0.000% QD1 LEU 50 - HA ILE 9 9.90 +/- 0.20 0.003% * 0.0622% (0.24 0.02 0.02) = 0.000% QD2 LEU 61 - HA ILE 9 10.27 +/- 1.10 0.004% * 0.0353% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 9 13.37 +/- 0.26 0.001% * 0.1944% (0.76 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 9 16.01 +/- 0.19 0.000% * 0.1682% (0.66 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (1.45, 5.53, 58.37 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 5.38, residual support = 107.0: O T HG13 ILE 9 - HA ILE 9 3.57 +/- 0.06 86.774% * 98.7573% (0.79 5.38 107.06) = 99.954% kept T HG2 ARG+ 78 - HA ILE 9 5.28 +/- 0.46 9.398% * 0.3646% (0.78 0.02 0.02) = 0.040% T HG12 ILE 79 - HA ILE 9 6.16 +/- 0.23 3.372% * 0.1381% (0.30 0.02 9.44) = 0.005% QB ALA 13 - HA ILE 9 8.92 +/- 0.16 0.361% * 0.1649% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ILE 9 12.32 +/- 0.24 0.052% * 0.3678% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ILE 9 13.28 +/- 0.96 0.037% * 0.1255% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 9 17.76 +/- 0.20 0.006% * 0.0819% (0.18 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 95 (4.85, 4.85, 58.69 ppm): 1 diagonal assignment: * HA ILE 79 - HA ILE 79 (0.99) kept Peak 96 (2.02, 4.85, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 0.0198, residual support = 244.1: O T HB ILE 79 - HA ILE 79 2.98 +/- 0.01 98.727% * 10.5982% (0.98 0.02 246.04) = 99.215% kept HG3 GLN 49 - HA ILE 79 6.81 +/- 0.21 0.713% * 6.0136% (0.56 0.02 3.93) = 0.407% QB MET 18 - HA ILE 79 8.75 +/- 0.21 0.156% * 10.0478% (0.93 0.02 0.02) = 0.149% HG3 GLU- 60 - HA ILE 79 9.43 +/- 0.66 0.110% * 9.2136% (0.86 0.02 0.02) = 0.096% T HB ILE 9 - HA ILE 79 8.49 +/- 0.12 0.185% * 4.7621% (0.44 0.02 9.44) = 0.084% HG3 MET 46 - HA ILE 79 11.59 +/- 0.92 0.035% * 7.2962% (0.68 0.02 0.02) = 0.024% HB3 LYS+ 34 - HA ILE 79 12.04 +/- 0.29 0.023% * 6.4424% (0.60 0.02 0.02) = 0.014% HB2 GLU- 19 - HA ILE 79 12.35 +/- 0.40 0.020% * 2.3648% (0.22 0.02 0.02) = 0.004% HB3 MET 26 - HA ILE 79 11.85 +/- 0.59 0.026% * 1.6389% (0.15 0.02 0.02) = 0.004% QG MET 96 - HA ILE 79 18.62 +/- 1.17 0.002% * 8.1175% (0.75 0.02 0.02) = 0.001% HB VAL 97 - HA ILE 79 20.23 +/- 2.30 0.001% * 8.8721% (0.82 0.02 0.02) = 0.001% QB LYS+ 99 - HA ILE 79 21.42 +/- 2.31 0.001% * 10.5982% (0.98 0.02 0.02) = 0.001% QG MET 102 - HA ILE 79 27.38 +/- 3.83 0.000% * 3.6232% (0.34 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 79 53.30 +/-12.26 0.000% * 10.4115% (0.97 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 20 structures by 0.27 A, eliminated. Peak unassigned. Peak 97 (1.47, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 5.81, residual support = 233.3: O T HG12 ILE 79 - HA ILE 79 3.56 +/- 0.01 75.277% * 77.8044% (0.93 5.84 246.04) = 92.376% kept T HG2 ARG+ 78 - HA ILE 79 4.48 +/- 0.53 22.481% * 21.4808% (0.27 5.49 78.43) = 7.617% kept HB3 LYS+ 58 - HA ILE 79 6.92 +/- 0.20 1.439% * 0.2742% (0.96 0.02 0.02) = 0.006% T HG13 ILE 9 - HA ILE 79 8.27 +/- 0.18 0.489% * 0.0557% (0.20 0.02 9.44) = 0.000% HB3 ARG+ 47 - HA ILE 79 9.33 +/- 0.67 0.250% * 0.0627% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ILE 79 12.61 +/- 0.36 0.039% * 0.2352% (0.82 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 79 13.60 +/- 0.29 0.025% * 0.0869% (0.30 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.83, 4.85, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.885, support = 6.85, residual support = 246.0: O T QG2 ILE 79 - HA ILE 79 2.62 +/- 0.03 95.352% * 98.1332% (0.88 6.85 246.04) = 99.991% kept QD1 ILE 9 - HA ILE 79 5.01 +/- 0.16 2.003% * 0.1556% (0.48 0.02 9.44) = 0.003% QD2 LEU 61 - HA ILE 79 5.98 +/- 1.01 1.158% * 0.1809% (0.56 0.02 0.02) = 0.002% T QG2 THR 10 - HA ILE 79 5.86 +/- 0.34 0.805% * 0.2155% (0.67 0.02 18.16) = 0.002% T QG2 ILE 9 - HA ILE 79 6.45 +/- 0.12 0.438% * 0.1938% (0.60 0.02 9.44) = 0.001% QD1 LEU 68 - HA ILE 79 7.63 +/- 0.42 0.165% * 0.0797% (0.25 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 79 10.40 +/- 0.17 0.025% * 0.2772% (0.86 0.02 0.02) = 0.000% QG2 VAL 39 - HA ILE 79 10.37 +/- 0.30 0.025% * 0.2067% (0.64 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 79 11.91 +/- 0.19 0.011% * 0.3132% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 79 12.81 +/- 0.17 0.007% * 0.1809% (0.56 0.02 0.02) = 0.000% QD2 LEU 37 - HA ILE 79 12.05 +/- 0.74 0.011% * 0.0632% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.27, 4.85, 58.69 ppm): 12 chemical-shift based assignments, quality = 0.884, support = 6.42, residual support = 246.0: O T HG13 ILE 79 - HA ILE 79 2.89 +/- 0.05 91.572% * 98.0453% (0.88 6.42 246.04) = 99.976% kept HG LEU 50 - HA ILE 79 4.66 +/- 0.15 5.282% * 0.3056% (0.88 0.02 8.00) = 0.018% T QG2 THR 10 - HA ILE 79 5.86 +/- 0.34 1.428% * 0.1634% (0.47 0.02 18.16) = 0.003% HG LEU 31 - HA ILE 79 6.59 +/- 0.34 0.696% * 0.2474% (0.72 0.02 0.10) = 0.002% HB3 LYS+ 58 - HA ILE 79 6.92 +/- 0.20 0.496% * 0.0801% (0.23 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 79 8.40 +/- 0.22 0.157% * 0.1929% (0.56 0.02 0.10) = 0.000% HG12 ILE 48 - HA ILE 79 7.93 +/- 0.25 0.223% * 0.0526% (0.15 0.02 0.02) = 0.000% HB3 LEU 61 - HA ILE 79 9.00 +/- 0.45 0.112% * 0.0850% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HA ILE 79 11.26 +/- 0.27 0.027% * 0.1401% (0.41 0.02 0.02) = 0.000% QG LYS+ 92 - HA ILE 79 15.73 +/- 2.08 0.006% * 0.0597% (0.17 0.02 0.02) = 0.000% QG LYS+ 99 - HA ILE 79 22.45 +/- 2.55 0.001% * 0.3056% (0.88 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 79 48.95 +/-10.85 0.000% * 0.3223% (0.93 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 102 (0.71, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 6.42, residual support = 246.0: T QD1 ILE 79 - HA ILE 79 1.88 +/- 0.02 99.498% * 98.7256% (0.98 6.42 246.04) = 99.999% kept QG2 VAL 73 - HA ILE 79 5.15 +/- 0.22 0.246% * 0.3041% (0.97 0.02 0.02) = 0.001% T QG2 THR 10 - HA ILE 79 5.86 +/- 0.34 0.115% * 0.1068% (0.34 0.02 18.16) = 0.000% QD2 LEU 35 - HA ILE 79 5.98 +/- 0.53 0.110% * 0.0479% (0.15 0.02 0.02) = 0.000% QG1 VAL 82 - HA ILE 79 7.90 +/- 0.37 0.019% * 0.2007% (0.64 0.02 0.02) = 0.000% QD1 LEU 57 - HA ILE 79 8.64 +/- 0.38 0.011% * 0.3075% (0.98 0.02 0.02) = 0.000% QG2 VAL 4 - HA ILE 79 13.69 +/- 0.21 0.001% * 0.3075% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (4.95, 4.95, 58.05 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.97) kept Peak 104 (2.15, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.44, residual support = 225.8: O T HB ILE 48 - HA ILE 48 3.02 +/- 0.00 99.904% * 99.5385% (0.81 5.44 225.83) = 100.000% kept HB2 GLU- 36 - HA ILE 48 9.74 +/- 0.25 0.090% * 0.2656% (0.59 0.02 0.02) = 0.000% QG GLU- 98 - HA ILE 48 16.91 +/- 1.74 0.004% * 0.1092% (0.24 0.02 0.02) = 0.000% T QG GLU- 101 - HA ILE 48 20.90 +/- 3.50 0.002% * 0.0867% (0.19 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.29, 4.95, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.932, support = 5.44, residual support = 225.8: O T HG12 ILE 48 - HA ILE 48 3.33 +/- 0.23 96.820% * 97.8746% (0.93 5.44 225.83) = 99.994% kept QG2 THR 10 - HA ILE 48 7.03 +/- 0.34 1.294% * 0.1535% (0.40 0.02 0.02) = 0.002% HG13 ILE 79 - HA ILE 48 7.23 +/- 0.11 0.988% * 0.1814% (0.47 0.02 0.02) = 0.002% HB3 LEU 31 - HA ILE 48 8.19 +/- 0.40 0.463% * 0.3113% (0.81 0.02 0.02) = 0.002% T QG LYS+ 92 - HA ILE 48 11.74 +/- 1.62 0.096% * 0.3653% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 48 9.19 +/- 0.26 0.234% * 0.1281% (0.33 0.02 0.02) = 0.000% T QG LYS+ 21 - HA ILE 48 14.28 +/- 0.22 0.016% * 0.3525% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ILE 48 11.11 +/- 0.22 0.074% * 0.0575% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 21 - HA ILE 48 16.11 +/- 0.26 0.008% * 0.2411% (0.62 0.02 0.02) = 0.000% T QG LYS+ 99 - HA ILE 48 19.02 +/- 2.75 0.004% * 0.1814% (0.47 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 48 48.03 +/- 9.24 0.000% * 0.1532% (0.40 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 106 (0.65, 4.95, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 6.0, residual support = 225.8: T QD1 ILE 48 - HA ILE 48 1.95 +/- 0.11 98.952% * 99.3373% (0.91 6.00 225.83) = 99.997% kept QD1 LEU 31 - HA ILE 48 4.30 +/- 0.28 0.998% * 0.2924% (0.81 0.02 0.02) = 0.003% QG2 THR 10 - HA ILE 48 7.03 +/- 0.34 0.048% * 0.0748% (0.21 0.02 0.02) = 0.000% QG1 VAL 4 - HA ILE 48 13.87 +/- 0.27 0.001% * 0.1982% (0.55 0.02 0.02) = 0.000% QB ALA 24 - HA ILE 48 14.15 +/- 0.24 0.001% * 0.0973% (0.27 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.18, 4.95, 58.05 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 5.44, residual support = 225.8: O T HG13 ILE 48 - HA ILE 48 3.65 +/- 0.18 97.747% * 97.6426% (0.70 5.44 225.83) = 99.991% kept QG2 THR 10 - HA ILE 48 7.03 +/- 0.34 2.023% * 0.3705% (0.72 0.02 0.02) = 0.008% HB3 LEU 57 - HA ILE 48 11.03 +/- 0.53 0.139% * 0.4286% (0.84 0.02 0.02) = 0.001% QG2 THR 42 - HA ILE 48 12.05 +/- 0.13 0.078% * 0.4431% (0.87 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HA ILE 48 16.66 +/- 0.75 0.012% * 0.3197% (0.62 0.02 0.02) = 0.000% QG2 THR 111 - HA ILE 48 37.01 +/- 8.22 0.000% * 0.3394% (0.66 0.02 0.02) = 0.000% QG LYS+ 118 - HA ILE 48 56.54 +/-11.45 0.000% * 0.4561% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 6.0, residual support = 225.8: O T QG2 ILE 48 - HA ILE 48 2.29 +/- 0.07 99.113% * 99.2929% (0.96 6.00 225.83) = 99.998% kept QD2 LEU 35 - HA ILE 48 6.10 +/- 0.56 0.327% * 0.3251% (0.95 0.02 0.02) = 0.001% QD1 LEU 61 - HA ILE 48 6.55 +/- 1.10 0.437% * 0.2409% (0.70 0.02 26.76) = 0.001% QG2 THR 10 - HA ILE 48 7.03 +/- 0.34 0.123% * 0.1410% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.74, 0.74, 59.99 ppm): 1 diagonal assignment: * QG2 ILE 48 - QG2 ILE 48 (1.00) kept Peak 111 (0.64, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.722, support = 5.97, residual support = 224.6: T QD1 ILE 48 - QG2 ILE 48 2.14 +/- 0.12 31.888% * 99.0321% (0.73 6.00 225.83) = 99.448% kept QD1 LEU 31 - QG2 ILE 48 1.88 +/- 0.11 68.077% * 0.2574% (0.57 0.02 0.02) = 0.552% T QG2 THR 10 - QG2 ILE 48 6.97 +/- 0.35 0.029% * 0.0916% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - QG2 ILE 48 9.99 +/- 0.25 0.003% * 0.3797% (0.84 0.02 0.02) = 0.000% QB ALA 24 - QG2 ILE 48 9.82 +/- 0.20 0.003% * 0.2392% (0.53 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 112 (1.19, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.44, residual support = 225.8: O HG13 ILE 48 - QG2 ILE 48 2.48 +/- 0.37 99.580% * 98.7877% (1.00 5.44 225.83) = 99.999% kept T QG2 THR 10 - QG2 ILE 48 6.97 +/- 0.35 0.347% * 0.2599% (0.71 0.02 0.02) = 0.001% QG2 THR 42 - QG2 ILE 48 10.88 +/- 0.21 0.022% * 0.3361% (0.92 0.02 0.02) = 0.000% HB3 LEU 57 - QG2 ILE 48 9.82 +/- 0.32 0.040% * 0.1366% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 74 - QG2 ILE 48 11.88 +/- 0.67 0.012% * 0.0720% (0.20 0.02 0.02) = 0.000% QG2 THR 111 - QG2 ILE 48 30.71 +/- 6.59 0.000% * 0.0811% (0.22 0.02 0.02) = 0.000% QG LYS+ 118 - QG2 ILE 48 46.88 +/- 9.68 0.000% * 0.3265% (0.90 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.29, 0.74, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.44, residual support = 225.7: O HG12 ILE 48 - QG2 ILE 48 3.03 +/- 0.38 83.349% * 97.8732% (0.97 5.44 225.83) = 99.951% kept HB3 LEU 31 - QG2 ILE 48 4.73 +/- 0.30 7.701% * 0.3115% (0.84 0.02 0.02) = 0.029% T HG13 ILE 79 - QG2 ILE 48 4.69 +/- 0.15 7.174% * 0.1815% (0.49 0.02 0.02) = 0.016% HB3 LYS+ 58 - QG2 ILE 48 6.83 +/- 0.31 0.780% * 0.1282% (0.34 0.02 0.02) = 0.001% T QG2 THR 10 - QG2 ILE 48 6.97 +/- 0.35 0.648% * 0.1536% (0.41 0.02 0.02) = 0.001% QG LYS+ 92 - QG2 ILE 48 10.52 +/- 1.56 0.106% * 0.3655% (0.98 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 48 10.47 +/- 0.19 0.057% * 0.3528% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 20 - QG2 ILE 48 8.88 +/- 0.19 0.152% * 0.0575% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 21 - QG2 ILE 48 12.07 +/- 0.25 0.025% * 0.2413% (0.65 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 48 15.47 +/- 1.98 0.007% * 0.1815% (0.49 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 48 39.86 +/- 7.73 0.000% * 0.1533% (0.41 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.16, 0.74, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.44, residual support = 225.8: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 99.796% * 98.8174% (0.99 5.44 225.83) = 100.000% kept HG LEU 68 - QG2 ILE 48 6.94 +/- 0.77 0.101% * 0.0816% (0.22 0.02 0.02) = 0.000% HB2 GLU- 36 - QG2 ILE 48 8.67 +/- 0.29 0.021% * 0.3180% (0.87 0.02 0.02) = 0.000% HB2 LEU 68 - QG2 ILE 48 8.03 +/- 0.62 0.038% * 0.1132% (0.31 0.02 0.02) = 0.000% QG GLU- 89 - QG2 ILE 48 8.74 +/- 0.36 0.020% * 0.0816% (0.22 0.02 0.02) = 0.000% HB2 MET 26 - QG2 ILE 48 9.02 +/- 0.61 0.018% * 0.0816% (0.22 0.02 0.02) = 0.000% QG GLU- 98 - QG2 ILE 48 13.56 +/- 1.31 0.002% * 0.1785% (0.49 0.02 0.02) = 0.000% HG3 GLU- 19 - QG2 ILE 48 13.07 +/- 0.31 0.002% * 0.1132% (0.31 0.02 0.02) = 0.000% QG GLU- 101 - QG2 ILE 48 17.19 +/- 2.66 0.001% * 0.1507% (0.41 0.02 0.02) = 0.000% HG2 GLU- 3 - QG2 ILE 48 14.80 +/- 0.33 0.001% * 0.0642% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 115 (4.95, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 225.8: O T HA ILE 48 - QG2 ILE 48 2.29 +/- 0.07 99.981% * 99.4148% (1.00 6.00 225.83) = 100.000% kept HA ASP- 6 - QG2 ILE 48 10.55 +/- 0.22 0.011% * 0.2654% (0.80 0.02 0.02) = 0.000% HA GLU- 19 - QG2 ILE 48 11.04 +/- 0.32 0.008% * 0.3198% (0.97 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 116 (0.84, 0.84, 59.34 ppm): 2 diagonal assignments: * QG2 ILE 9 - QG2 ILE 9 (0.75) kept QG2 ILE 79 - QG2 ILE 79 (0.27) kept Peak 117 (0.83, 0.83, 59.02 ppm): 2 diagonal assignments: * QG2 ILE 79 - QG2 ILE 79 (0.89) kept QG2 ILE 9 - QG2 ILE 9 (0.13) kept Peak 118 (1.27, 0.83, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.832, support = 5.94, residual support = 221.1: O T HG13 ILE 79 - QG2 ILE 79 3.22 +/- 0.01 38.502% * 90.1184% (0.85 6.53 246.04) = 89.870% kept HG LEU 31 - QG2 ILE 79 3.10 +/- 0.30 49.085% * 7.9417% (0.69 0.71 0.10) = 10.097% kept HB3 LEU 31 - QG2 ILE 79 4.91 +/- 0.25 3.082% * 0.1741% (0.54 0.02 0.10) = 0.014% T QG2 THR 10 - QG2 ILE 79 5.49 +/- 0.30 1.633% * 0.1475% (0.45 0.02 18.16) = 0.006% HG LEU 50 - QG2 ILE 79 6.16 +/- 0.10 0.789% * 0.2758% (0.85 0.02 8.00) = 0.006% HG12 ILE 48 - QG2 ILE 79 5.17 +/- 0.32 2.357% * 0.0475% (0.15 0.02 0.02) = 0.003% T QG2 THR 10 - QG2 ILE 9 5.03 +/- 0.08 2.670% * 0.0288% (0.09 0.02 48.00) = 0.002% HG LEU 31 - QG2 ILE 9 6.62 +/- 0.68 0.594% * 0.0437% (0.13 0.02 0.02) = 0.001% T HB3 LEU 61 - QG2 ILE 79 7.55 +/- 0.45 0.257% * 0.0767% (0.24 0.02 0.02) = 0.001% T HG13 ILE 79 - QG2 ILE 9 7.07 +/- 0.13 0.343% * 0.0539% (0.17 0.02 9.44) = 0.000% QG LYS+ 21 - QG2 ILE 79 8.66 +/- 0.20 0.103% * 0.1264% (0.39 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 79 7.97 +/- 0.17 0.169% * 0.0723% (0.22 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 9 8.34 +/- 0.30 0.128% * 0.0340% (0.10 0.02 0.02) = 0.000% T HG LEU 50 - QG2 ILE 9 10.21 +/- 0.20 0.038% * 0.0539% (0.17 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 9 9.59 +/- 0.25 0.056% * 0.0247% (0.08 0.02 0.65) = 0.000% HG12 ILE 48 - QG2 ILE 9 8.20 +/- 0.36 0.148% * 0.0093% (0.03 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 79 12.86 +/- 1.45 0.013% * 0.0539% (0.17 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 79 17.01 +/- 2.17 0.002% * 0.2758% (0.85 0.02 0.02) = 0.000% T HB3 LEU 61 - QG2 ILE 9 12.25 +/- 0.47 0.013% * 0.0150% (0.05 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.19 +/- 0.26 0.013% * 0.0141% (0.04 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 9 18.34 +/- 2.56 0.002% * 0.0539% (0.17 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 9 15.28 +/- 1.14 0.004% * 0.0105% (0.03 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 79 39.25 +/- 8.64 0.000% * 0.2910% (0.89 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 9 37.87 +/- 9.41 0.000% * 0.0569% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 119 (1.50, 1.50, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 9 - HG12 ILE 9 (0.74) kept Peak 120 (1.44, 1.44, 27.95 ppm): 3 diagonal assignments: * HG13 ILE 9 - HG13 ILE 9 (0.74) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) kept HG12 ILE 79 - HG12 ILE 79 (0.11) kept Peak 121 (1.47, 1.47, 27.95 ppm): 3 diagonal assignments: * HG12 ILE 79 - HG12 ILE 79 (0.96) kept HG13 ILE 9 - HG13 ILE 9 (0.09) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) kept Peak 122 (1.19, 1.19, 26.66 ppm): 2 diagonal assignments: * HG13 ILE 48 - HG13 ILE 48 (0.75) kept HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) kept Peak 123 (1.30, 1.30, 26.66 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.75) kept Peak 124 (3.56, 3.56, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 25 - HA2 GLY 25 (0.57) kept Peak 126 (4.08, 4.08, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 25 - HA1 GLY 25 (0.61) kept Peak 128 (3.56, 4.08, 45.10 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 2.31, residual support = 19.8: O T HA2 GLY 25 - HA1 GLY 25 1.75 +/- 0.00 99.693% * 99.8618% (0.59 2.31 19.78) = 100.000% kept HA ALA 24 - HA1 GLY 25 4.60 +/- 0.09 0.307% * 0.1382% (0.09 0.02 26.55) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.08, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 2.31, residual support = 19.8: O T HA1 GLY 25 - HA2 GLY 25 1.75 +/- 0.00 100.000% * 97.5349% (0.59 2.31 19.78) = 100.000% kept HB2 SER 45 - HA2 GLY 25 23.76 +/- 0.50 0.000% * 0.7588% (0.53 0.02 0.02) = 0.000% HA THR 106 - HA2 GLY 25 33.07 +/- 6.16 0.000% * 0.4790% (0.34 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 25 33.69 +/- 6.40 0.000% * 0.5132% (0.36 0.02 0.02) = 0.000% HA1 GLY 40 - HA2 GLY 25 25.17 +/- 0.58 0.000% * 0.2352% (0.17 0.02 0.02) = 0.000% HA LYS+ 120 - HA2 GLY 25 64.13 +/-17.30 0.000% * 0.4790% (0.34 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 131 (4.05, 4.05, 46.07 ppm): 1 diagonal assignment: * HA1 GLY 40 - HA1 GLY 40 (0.97) kept Peak 132 (3.75, 3.75, 46.07 ppm): 1 diagonal assignment: * HA2 GLY 40 - HA2 GLY 40 (1.00) kept Peak 133 (3.76, 3.76, 46.40 ppm): 2 diagonal assignments: * HA2 GLY 53 - HA2 GLY 53 (0.72) kept HA2 GLY 40 - HA2 GLY 40 (0.10) kept Peak 134 (4.01, 4.01, 46.40 ppm): 1 diagonal assignment: * HA1 GLY 53 - HA1 GLY 53 (0.72) kept Peak 135 (4.40, 4.40, 44.13 ppm): 1 diagonal assignment: * HA1 GLY 59 - HA1 GLY 59 (0.91) kept Peak 136 (3.68, 3.68, 44.13 ppm): 1 diagonal assignment: * HA2 GLY 59 - HA2 GLY 59 (0.88) kept Peak 137 (3.68, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 3.25, residual support = 24.7: O T HA2 GLY 59 - HA1 GLY 59 1.75 +/- 0.00 100.000% * 99.5046% (0.85 3.25 24.69) = 100.000% kept HA VAL 43 - HA1 GLY 59 17.34 +/- 0.47 0.000% * 0.4954% (0.68 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 138 (4.40, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 3.25, residual support = 24.7: O T HA1 GLY 59 - HA2 GLY 59 1.75 +/- 0.00 99.814% * 96.6375% (0.86 3.25 24.69) = 100.000% kept HA LYS+ 58 - HA2 GLY 59 5.02 +/- 0.06 0.181% * 0.2196% (0.32 0.02 90.94) = 0.000% HA GLN 56 - HA2 GLY 59 9.15 +/- 0.15 0.005% * 0.6090% (0.88 0.02 0.02) = 0.000% HA ASP- 70 - HA2 GLY 59 16.01 +/- 0.39 0.000% * 0.5377% (0.78 0.02 0.02) = 0.000% HA ASP- 30 - HA2 GLY 59 19.52 +/- 0.34 0.000% * 0.4920% (0.71 0.02 0.02) = 0.000% HB THR 42 - HA2 GLY 59 20.37 +/- 0.46 0.000% * 0.4164% (0.60 0.02 0.02) = 0.000% HA SER 103 - HA2 GLY 59 34.07 +/- 4.17 0.000% * 0.2416% (0.35 0.02 0.02) = 0.000% HA TYR 107 - HA2 GLY 59 44.23 +/- 6.77 0.000% * 0.2196% (0.32 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 59 49.87 +/- 8.33 0.000% * 0.3133% (0.45 0.02 0.02) = 0.000% HA SER 113 - HA2 GLY 59 56.60 +/-10.61 0.000% * 0.3133% (0.45 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 139 (3.47, 3.47, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 72 - HA2 GLY 72 (0.57) kept Peak 140 (4.13, 4.13, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 72 - HA1 GLY 72 (0.57) kept Peak 141 (4.14, 3.47, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.0, residual support = 20.9: O T HA1 GLY 72 - HA2 GLY 72 1.75 +/- 0.00 100.000% * 97.6506% (0.59 2.00 20.95) = 100.000% kept HA LYS+ 34 - HA2 GLY 72 20.03 +/- 0.27 0.000% * 0.3665% (0.22 0.02 0.02) = 0.000% HA VAL 84 - HA2 GLY 72 23.22 +/- 0.46 0.000% * 0.2174% (0.13 0.02 0.02) = 0.000% HA GLU- 98 - HA2 GLY 72 24.50 +/- 2.12 0.000% * 0.1710% (0.10 0.02 0.02) = 0.000% HA ARG+ 115 - HA2 GLY 72 60.00 +/-13.01 0.000% * 0.9237% (0.56 0.02 0.02) = 0.000% HA LYS+ 119 - HA2 GLY 72 68.33 +/-17.25 0.000% * 0.6708% (0.41 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 142 (3.47, 4.13, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 2.0, residual support = 20.9: O T HA2 GLY 72 - HA1 GLY 72 1.75 +/- 0.00 100.000% *100.0000% (0.57 2.00 20.95) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 143 (4.20, 4.20, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 76 - HA1 GLY 76 (0.98) kept Peak 144 (3.92, 3.92, 45.75 ppm): 3 diagonal assignments: * HA2 GLY 76 - HA2 GLY 76 (0.99) kept QA GLY 86 - QA GLY 86 (0.57) kept QA GLY 87 - QA GLY 87 (0.03) kept Peak 147 (3.92, 4.20, 45.75 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 2.19, residual support = 18.3: O T HA2 GLY 76 - HA1 GLY 76 1.75 +/- 0.00 99.999% * 96.9563% (0.97 2.19 18.34) = 100.000% kept HD3 PRO 23 - HA1 GLY 76 13.96 +/- 0.34 0.000% * 0.8964% (0.98 0.02 0.02) = 0.000% HB3 SER 27 - HA1 GLY 76 19.60 +/- 0.33 0.000% * 0.5851% (0.64 0.02 0.02) = 0.000% HA GLU- 36 - HA1 GLY 76 20.57 +/- 0.30 0.000% * 0.3085% (0.34 0.02 0.02) = 0.000% T QA GLY 86 - HA1 GLY 76 24.68 +/- 0.50 0.000% * 0.8349% (0.92 0.02 0.02) = 0.000% HA VAL 38 - HA1 GLY 76 19.32 +/- 0.50 0.000% * 0.1396% (0.15 0.02 0.02) = 0.000% T QA GLY 87 - HA1 GLY 76 25.65 +/- 0.77 0.000% * 0.2792% (0.31 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 148 (4.20, 3.92, 45.75 ppm): 33 chemical-shift based assignments, quality = 0.985, support = 2.19, residual support = 18.3: O T HA1 GLY 76 - HA2 GLY 76 1.75 +/- 0.00 99.055% * 91.7858% (0.98 2.19 18.34) = 99.997% kept HA THR 85 - QA GLY 86 4.36 +/- 0.03 0.420% * 0.4892% (0.57 0.02 46.86) = 0.002% HB THR 85 - QA GLY 86 5.14 +/- 0.27 0.168% * 0.1998% (0.23 0.02 46.86) = 0.000% HA THR 85 - QA GLY 87 4.73 +/- 0.16 0.261% * 0.0828% (0.10 0.02 6.04) = 0.000% HB THR 85 - QA GLY 87 6.82 +/- 0.15 0.029% * 0.0338% (0.04 0.02 6.04) = 0.000% HA GLU- 89 - QA GLY 87 6.20 +/- 0.23 0.052% * 0.0153% (0.02 0.02 1.93) = 0.000% HA GLU- 89 - QA GLY 86 8.71 +/- 0.25 0.007% * 0.0904% (0.11 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 86 11.76 +/- 1.11 0.001% * 0.4023% (0.47 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 87 9.81 +/- 0.77 0.004% * 0.0681% (0.08 0.02 0.02) = 0.000% HA THR 2 - HA2 GLY 76 16.79 +/- 0.25 0.000% * 0.8449% (0.99 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 86 11.84 +/- 0.80 0.001% * 0.0904% (0.11 0.02 0.02) = 0.000% HB THR 2 - HA2 GLY 76 16.10 +/- 0.85 0.000% * 0.5816% (0.68 0.02 0.02) = 0.000% HA GLU- 3 - HA2 GLY 76 12.87 +/- 0.23 0.001% * 0.1307% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 86 19.46 +/- 4.36 0.000% * 0.4023% (0.47 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 87 20.40 +/- 4.76 0.000% * 0.0681% (0.08 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 86 24.68 +/- 0.50 0.000% * 0.5805% (0.68 0.02 0.02) = 0.000% HA LYS+ 92 - HA2 GLY 76 26.72 +/- 1.28 0.000% * 0.5816% (0.68 0.02 0.02) = 0.000% HA THR 85 - HA2 GLY 76 28.98 +/- 0.24 0.000% * 0.7073% (0.83 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 87 15.40 +/- 0.35 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% HA LEU 37 - HA2 GLY 76 23.81 +/- 0.42 0.000% * 0.1307% (0.15 0.02 0.02) = 0.000% HA THR 2 - QA GLY 86 31.32 +/- 0.64 0.000% * 0.5843% (0.69 0.02 0.02) = 0.000% HA GLU- 89 - HA2 GLY 76 24.64 +/- 1.08 0.000% * 0.1307% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - HA2 GLY 76 32.12 +/- 2.21 0.000% * 0.5816% (0.68 0.02 0.02) = 0.000% HB THR 85 - HA2 GLY 76 28.34 +/- 0.64 0.000% * 0.2888% (0.34 0.02 0.02) = 0.000% HB THR 2 - QA GLY 86 30.80 +/- 0.68 0.000% * 0.4023% (0.47 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 87 25.65 +/- 0.77 0.000% * 0.0982% (0.12 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 86 30.04 +/- 0.53 0.000% * 0.0904% (0.11 0.02 0.02) = 0.000% HA THR 2 - QA GLY 87 32.94 +/- 0.57 0.000% * 0.0989% (0.12 0.02 0.02) = 0.000% HB THR 2 - QA GLY 87 32.60 +/- 0.78 0.000% * 0.0681% (0.08 0.02 0.02) = 0.000% HA ALA 116 - HA2 GLY 76 61.62 +/-16.79 0.000% * 0.1885% (0.22 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 86 50.16 +/-10.14 0.000% * 0.1304% (0.15 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 87 31.37 +/- 0.68 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 87 52.84 +/- 9.98 0.000% * 0.0221% (0.03 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 149 (3.75, 4.05, 46.07 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 3.29, residual support = 28.2: O T HA2 GLY 40 - HA1 GLY 40 1.75 +/- 0.00 100.000% * 99.5942% (0.94 3.29 28.17) = 100.000% kept HA2 GLY 53 - HA1 GLY 40 28.94 +/- 0.77 0.000% * 0.4058% (0.63 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.05, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 28.2: O T HA1 GLY 40 - HA2 GLY 40 1.75 +/- 0.00 99.997% * 98.6226% (1.00 3.29 28.17) = 100.000% kept HB2 SER 45 - HA2 GLY 40 10.06 +/- 0.19 0.003% * 0.3154% (0.53 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 40 27.25 +/-10.11 0.000% * 0.5007% (0.83 0.02 0.02) = 0.000% HD2 PRO 23 - HA2 GLY 40 19.32 +/- 0.57 0.000% * 0.4118% (0.69 0.02 0.02) = 0.000% HA1 GLY 25 - HA2 GLY 40 24.75 +/- 0.48 0.000% * 0.1495% (0.25 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.53, 3.53, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (3.53, 3.53, 46.72 ppm): 1 diagonal assignment: * HA2 GLY 64 - HA2 GLY 64 (0.91) kept Peak 153 (3.84, 3.84, 46.72 ppm): 1 diagonal assignment: * HA1 GLY 64 - HA1 GLY 64 (0.91) kept Peak 154 (3.84, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.3, residual support = 19.3: O T HA1 GLY 64 - HA2 GLY 64 1.75 +/- 0.00 95.903% * 96.9260% (0.91 2.30 19.27) = 99.993% kept QB SER 95 - HA2 GLY 64 3.67 +/- 0.83 4.089% * 0.1475% (0.16 0.02 0.02) = 0.006% HA LEU 31 - HA2 GLY 64 8.45 +/- 0.40 0.008% * 0.4099% (0.44 0.02 0.02) = 0.000% QB SER 103 - HA2 GLY 64 20.67 +/- 2.67 0.000% * 0.7966% (0.86 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 64 16.96 +/- 0.95 0.000% * 0.1475% (0.16 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 64 17.69 +/- 0.55 0.000% * 0.1140% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 64 24.92 +/- 0.33 0.000% * 0.7552% (0.81 0.02 0.02) = 0.000% QB SER 113 - HA2 GLY 64 42.93 +/- 7.24 0.000% * 0.7034% (0.76 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 155 (3.53, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.912, support = 2.3, residual support = 19.3: O T HA2 GLY 64 - HA1 GLY 64 1.75 +/- 0.00 100.000% *100.0000% (0.91 2.30 19.27) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 156 (3.76, 4.01, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 2.0, residual support = 15.4: O T HA2 GLY 53 - HA1 GLY 53 1.75 +/- 0.00 100.000% * 99.3850% (0.72 2.00 15.40) = 100.000% kept T HA2 GLY 40 - HA1 GLY 53 28.80 +/- 0.32 0.000% * 0.6150% (0.45 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 157 (4.01, 3.76, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 15.4: O T HA1 GLY 53 - HA2 GLY 53 1.75 +/- 0.00 100.000% * 97.5014% (0.67 2.00 15.40) = 100.000% kept HA VAL 97 - HA2 GLY 40 20.84 +/- 2.14 0.000% * 0.2466% (0.17 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 53 30.03 +/- 1.17 0.000% * 0.9162% (0.63 0.02 0.02) = 0.000% T HA1 GLY 53 - HA2 GLY 40 28.80 +/- 0.32 0.000% * 0.2624% (0.18 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 40 44.98 +/-11.91 0.000% * 0.2276% (0.16 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 53 62.86 +/-13.89 0.000% * 0.8458% (0.58 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 158 (3.95, 3.95, 45.43 ppm): 3 diagonal assignments: * QA GLY 87 - QA GLY 87 (0.89) kept QA GLY 86 - QA GLY 86 (0.17) kept HA2 GLY 76 - HA2 GLY 76 (0.02) kept Peak 159 (3.93, 3.93, 45.75 ppm): 3 diagonal assignments: * QA GLY 86 - QA GLY 86 (0.82) kept HA2 GLY 76 - HA2 GLY 76 (0.69) kept QA GLY 87 - QA GLY 87 (0.14) kept Peak 160 (3.87, 3.87, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 108 - HA1 GLY 108 (0.82) kept Peak 161 (3.80, 3.80, 45.75 ppm): 1 diagonal assignment: * HA2 GLY 108 - HA2 GLY 108 (0.82) kept Peak 162 (3.87, 3.80, 45.75 ppm): 10 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.27: O T HA1 GLY 108 - HA2 GLY 108 1.75 +/- 0.00 100.000% * 93.7622% (0.82 2.00 9.27) = 100.000% kept HB THR 41 - HA2 GLY 108 33.65 +/- 9.99 0.000% * 0.8151% (0.71 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 108 34.67 +/-10.70 0.000% * 0.8675% (0.76 0.02 0.02) = 0.000% HA VAL 38 - HA2 GLY 108 32.73 +/-10.94 0.000% * 0.3863% (0.34 0.02 0.02) = 0.000% HA LYS+ 33 - HA2 GLY 108 30.66 +/- 7.46 0.000% * 0.4574% (0.40 0.02 0.02) = 0.000% HB3 SER 45 - HA2 GLY 108 34.32 +/- 7.80 0.000% * 0.9069% (0.79 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 108 32.94 +/- 3.84 0.000% * 0.8151% (0.71 0.02 0.02) = 0.000% HB3 SER 67 - HA2 GLY 108 39.35 +/- 6.77 0.000% * 0.9376% (0.82 0.02 0.02) = 0.000% HA LEU 68 - HA2 GLY 108 40.49 +/- 6.87 0.000% * 0.9069% (0.79 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 108 44.11 +/-11.85 0.000% * 0.1450% (0.13 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 163 (3.80, 3.87, 45.75 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.27: O T HA2 GLY 108 - HA1 GLY 108 1.75 +/- 0.00 100.000% * 99.6916% (0.82 2.00 9.27) = 100.000% kept HA LEU 31 - HA1 GLY 108 34.07 +/- 7.24 0.000% * 0.3084% (0.25 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (4.68, 4.68, 57.40 ppm): 1 diagonal assignment: * HA SER 27 - HA SER 27 (0.97) kept Peak 166 (4.29, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 3.78, residual support = 47.5: O T HB2 SER 27 - HA SER 27 2.40 +/- 0.04 99.986% * 97.8805% (0.84 3.78 47.48) = 100.000% kept HB THR 62 - HA SER 27 11.26 +/- 0.61 0.010% * 0.4100% (0.67 0.02 0.02) = 0.000% HA LEU 35 - HA SER 27 13.49 +/- 0.22 0.003% * 0.3140% (0.51 0.02 0.02) = 0.000% HA VAL 82 - HA SER 27 17.64 +/- 0.27 0.001% * 0.2240% (0.36 0.02 0.02) = 0.000% HA LYS+ 109 - HA SER 27 38.33 +/- 6.67 0.000% * 0.5955% (0.97 0.02 0.02) = 0.000% HA THR 111 - HA SER 27 42.97 +/- 8.10 0.000% * 0.5760% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (3.91, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 3.91, residual support = 47.5: O T HB3 SER 27 - HA SER 27 3.04 +/- 0.01 99.451% * 98.4699% (0.97 3.91 47.48) = 99.998% kept HD3 PRO 23 - HA SER 27 7.34 +/- 0.14 0.501% * 0.3662% (0.71 0.02 0.02) = 0.002% HA LYS+ 33 - HA SER 27 11.10 +/- 0.15 0.042% * 0.2653% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - HA SER 27 17.31 +/- 0.36 0.003% * 0.3854% (0.74 0.02 0.02) = 0.000% HA VAL 38 - HA SER 27 18.18 +/- 0.23 0.002% * 0.3059% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HA SER 27 20.81 +/- 0.56 0.001% * 0.2073% (0.40 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.53, 4.53, 57.40 ppm): 2 diagonal assignments: * HA SER 45 - HA SER 45 (0.99) kept HA TYR 100 - HA TYR 100 (0.13) kept Peak 169 (4.07, 4.53, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 3.0, residual support = 56.8: O T HB2 SER 45 - HA SER 45 2.97 +/- 0.06 99.927% * 97.6809% (0.99 3.00 56.81) = 100.000% kept HA1 GLY 40 - HA SER 45 12.25 +/- 0.25 0.021% * 0.3426% (0.52 0.02 0.02) = 0.000% T HB2 SER 45 - HA TYR 100 16.02 +/- 4.92 0.046% * 0.1147% (0.17 0.02 0.02) = 0.000% HA1 GLY 25 - HA SER 45 21.86 +/- 0.57 0.001% * 0.5649% (0.86 0.02 0.02) = 0.000% HB THR 106 - HA SER 45 29.63 +/- 6.83 0.000% * 0.5649% (0.86 0.02 0.02) = 0.000% HB THR 106 - HA TYR 100 20.05 +/- 1.19 0.001% * 0.0995% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - HA TYR 100 22.81 +/- 3.74 0.001% * 0.0995% (0.15 0.02 0.02) = 0.000% HA THR 106 - HA SER 45 29.03 +/- 6.86 0.001% * 0.2010% (0.31 0.02 0.02) = 0.000% HA1 GLY 40 - HA TYR 100 21.88 +/- 3.95 0.001% * 0.0603% (0.09 0.02 0.02) = 0.000% HA THR 106 - HA TYR 100 19.37 +/- 1.10 0.001% * 0.0354% (0.05 0.02 0.02) = 0.000% HA LYS+ 120 - HA SER 45 65.38 +/-10.94 0.000% * 0.2010% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HA TYR 100 58.63 +/- 7.60 0.000% * 0.0354% (0.05 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 170 (3.88, 4.53, 57.40 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 3.27, residual support = 56.8: O T HB3 SER 45 - HA SER 45 2.54 +/- 0.21 99.768% * 95.5098% (0.99 3.27 56.81) = 99.999% kept T HB THR 41 - HA SER 45 7.97 +/- 0.32 0.125% * 0.4238% (0.72 0.02 7.08) = 0.001% QB SER 95 - HA SER 45 9.79 +/- 0.83 0.039% * 0.4238% (0.72 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 45 10.04 +/- 0.50 0.029% * 0.3775% (0.64 0.02 0.02) = 0.000% HA VAL 39 - HA SER 45 12.04 +/- 0.24 0.010% * 0.4673% (0.79 0.02 0.02) = 0.000% T HB3 SER 45 - HA TYR 100 16.64 +/- 4.88 0.012% * 0.1028% (0.17 0.02 0.02) = 0.000% T HA VAL 38 - HA SER 45 14.82 +/- 0.18 0.003% * 0.3304% (0.56 0.02 0.02) = 0.000% HA LEU 68 - HA SER 45 18.31 +/- 0.47 0.001% * 0.5836% (0.99 0.02 0.02) = 0.000% QB SER 95 - HA TYR 100 13.86 +/- 1.41 0.006% * 0.0746% (0.13 0.02 0.02) = 0.000% HA LYS+ 33 - HA TYR 100 15.55 +/- 2.73 0.004% * 0.0665% (0.11 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 45 21.18 +/- 0.60 0.000% * 0.5721% (0.97 0.02 0.02) = 0.000% HB THR 41 - HA TYR 100 20.40 +/- 4.37 0.001% * 0.0746% (0.13 0.02 0.02) = 0.000% HB3 SER 67 - HA TYR 100 22.26 +/- 3.65 0.001% * 0.1007% (0.17 0.02 0.02) = 0.000% HA LEU 68 - HA TYR 100 23.49 +/- 2.64 0.000% * 0.1028% (0.17 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 100 23.60 +/- 3.66 0.000% * 0.0823% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 45 34.56 +/- 6.56 0.000% * 0.5521% (0.94 0.02 0.02) = 0.000% T HA VAL 38 - HA TYR 100 23.66 +/- 3.14 0.000% * 0.0582% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - HA TYR 100 25.57 +/- 1.41 0.000% * 0.0972% (0.16 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.66, 4.66, 56.43 ppm): 1 diagonal assignment: * HA SER 67 - HA SER 67 (0.81) kept Peak 173 (4.35, 4.66, 56.43 ppm): 9 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 48.6: O T HB2 SER 67 - HA SER 67 2.48 +/- 0.08 96.200% * 97.1930% (0.77 3.00 48.59) = 99.982% kept HA LYS+ 66 - HA SER 67 4.35 +/- 0.02 3.342% * 0.4431% (0.52 0.02 73.52) = 0.016% HA ALA 65 - HA SER 67 7.00 +/- 0.06 0.194% * 0.6789% (0.80 0.02 0.02) = 0.001% HA LYS+ 69 - HA SER 67 6.91 +/- 0.03 0.209% * 0.3878% (0.46 0.02 27.60) = 0.001% HA ASN 29 - HA SER 67 10.16 +/- 0.17 0.021% * 0.4974% (0.59 0.02 0.02) = 0.000% HA VAL 4 - HA SER 67 9.76 +/- 0.30 0.027% * 0.3878% (0.46 0.02 0.02) = 0.000% HA ASP- 75 - HA SER 67 12.68 +/- 0.37 0.006% * 0.1356% (0.16 0.02 0.02) = 0.000% HA LYS+ 58 - HA SER 67 16.71 +/- 0.40 0.001% * 0.1708% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HA SER 67 41.91 +/- 7.64 0.000% * 0.1057% (0.13 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.88, 4.66, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 3.33, residual support = 48.0: O T HB3 SER 67 - HA SER 67 2.47 +/- 0.10 96.434% * 37.3065% (0.81 3.20 48.59) = 94.326% kept HA LEU 68 - HA SER 67 4.30 +/- 0.00 3.526% * 61.3781% (0.79 5.38 37.94) = 5.674% kept QB SER 95 - HA SER 67 9.24 +/- 0.20 0.037% * 0.1945% (0.68 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 67 14.26 +/- 0.22 0.003% * 0.1225% (0.43 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 67 21.02 +/- 0.47 0.000% * 0.2283% (0.79 0.02 0.02) = 0.000% HA VAL 39 - HA SER 67 21.61 +/- 0.22 0.000% * 0.2089% (0.73 0.02 0.02) = 0.000% HB THR 41 - HA SER 67 22.28 +/- 0.44 0.000% * 0.1945% (0.68 0.02 0.02) = 0.000% HA VAL 38 - HA SER 67 20.84 +/- 0.23 0.000% * 0.1044% (0.36 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 67 38.32 +/- 6.03 0.000% * 0.2308% (0.80 0.02 0.02) = 0.000% T HD2 PRO 17 - HA SER 67 25.79 +/- 0.42 0.000% * 0.0315% (0.11 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 175 (4.32, 4.32, 59.66 ppm): 2 diagonal assignments: * HA SER 95 - HA SER 95 (0.70) kept HA LYS+ 69 - HA LYS+ 69 (0.26) kept Peak 177 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: HA SER 113 - HA SER 113 (0.80) kept * HA SER 103 - HA SER 103 (0.65) kept HA TYR 107 - HA TYR 107 (0.26) kept Peak 178 (4.41, 4.41, 58.69 ppm): 3 diagonal assignments: * HA SER 113 - HA SER 113 (0.44) kept HA SER 103 - HA SER 103 (0.24) kept HA TYR 107 - HA TYR 107 (0.08) kept Peak 179 (3.84, 4.41, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.505, support = 1.75, residual support = 5.29: O QB SER 103 - HA SER 103 2.39 +/- 0.14 51.271% * 57.9563% (0.52 2.00 4.52) = 63.310% kept O QB SER 113 - HA SER 113 2.42 +/- 0.14 48.723% * 35.3436% (0.48 1.31 6.61) = 36.690% kept QB SER 103 - HA TYR 107 11.84 +/- 0.91 0.004% * 0.2268% (0.20 0.02 0.02) = 0.000% HB THR 41 - HA SER 103 22.80 +/- 7.14 0.001% * 0.1789% (0.16 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.12 +/- 1.15 0.000% * 0.1467% (0.13 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 22.47 +/- 2.77 0.000% * 0.5482% (0.49 0.02 0.02) = 0.000% QB SER 95 - HA SER 103 19.94 +/- 1.86 0.000% * 0.1789% (0.16 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 23.04 +/- 4.35 0.000% * 0.1789% (0.16 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 27.09 +/- 1.70 0.000% * 0.8369% (0.75 0.02 0.02) = 0.000% HA VAL 39 - HA SER 103 25.46 +/- 6.64 0.000% * 0.1445% (0.13 0.02 0.02) = 0.000% HB THR 41 - HA TYR 107 31.16 +/- 9.75 0.000% * 0.0700% (0.06 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 27.82 +/- 1.87 0.000% * 0.3749% (0.33 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 107 32.50 +/-10.23 0.000% * 0.0566% (0.05 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 51.34 +/-16.14 0.000% * 0.8295% (0.74 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 37.14 +/- 6.15 0.000% * 0.5744% (0.51 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 33.62 +/- 4.76 0.000% * 0.2146% (0.19 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 31.96 +/- 7.19 0.000% * 0.0700% (0.06 0.02 0.02) = 0.000% HA VAL 39 - HA SER 113 44.89 +/-12.63 0.000% * 0.2087% (0.19 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 44.82 +/-10.24 0.000% * 0.2583% (0.23 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 47.66 +/- 7.89 0.000% * 0.7917% (0.71 0.02 0.02) = 0.000% HB THR 41 - HA SER 113 44.89 +/-11.10 0.000% * 0.2583% (0.23 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 42.59 +/-10.84 0.000% * 0.2248% (0.20 0.02 0.02) = 0.000% QB SER 95 - HA TYR 107 30.45 +/- 3.40 0.000% * 0.0700% (0.06 0.02 0.02) = 0.000% QB SER 95 - HA SER 113 43.36 +/- 6.37 0.000% * 0.2583% (0.23 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 180 (3.83, 4.41, 58.69 ppm): 15 chemical-shift based assignments, quality = 0.463, support = 1.59, residual support = 5.77: O QB SER 113 - HA SER 113 2.42 +/- 0.14 48.723% * 57.7028% (0.60 1.31 6.61) = 59.682% kept O QB SER 103 - HA SER 103 2.39 +/- 0.14 51.272% * 37.0437% (0.25 2.00 4.52) = 40.318% kept QB SER 103 - HA TYR 107 11.84 +/- 0.91 0.004% * 0.1418% (0.10 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.12 +/- 1.15 0.000% * 0.2192% (0.15 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 23.04 +/- 4.35 0.000% * 0.4783% (0.33 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 22.47 +/- 2.77 0.000% * 0.4783% (0.33 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 27.09 +/- 1.70 0.000% * 0.5718% (0.39 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 27.82 +/- 1.87 0.000% * 0.5726% (0.39 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 31.96 +/- 7.19 0.000% * 0.1831% (0.13 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 44.82 +/-10.24 0.000% * 0.7383% (0.51 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 51.34 +/-16.14 0.000% * 0.5004% (0.34 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 33.62 +/- 4.76 0.000% * 0.1831% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 37.14 +/- 6.15 0.000% * 0.3242% (0.22 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 47.66 +/- 7.89 0.000% * 0.7383% (0.51 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 42.59 +/-10.84 0.000% * 0.1241% (0.08 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 181 (4.08, 4.08, 23.10 ppm): 1 diagonal assignment: * HB2 SER 45 - HB2 SER 45 (0.96) kept Peak 182 (3.88, 3.88, 23.10 ppm): 2 diagonal assignments: * HB3 SER 45 - HB3 SER 45 (0.93) kept HA VAL 38 - HA VAL 38 (0.14) kept Peak 183 (4.08, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 3.27, residual support = 56.8: O T HB2 SER 45 - HB3 SER 45 1.75 +/- 0.00 99.924% * 97.5505% (0.89 3.27 56.81) = 100.000% kept HA1 GLY 40 - HA VAL 38 5.86 +/- 0.23 0.074% * 0.0404% (0.06 0.02 11.51) = 0.000% HA1 GLY 40 - HB3 SER 45 10.94 +/- 0.75 0.002% * 0.1993% (0.30 0.02 0.02) = 0.000% T HB2 SER 45 - HA VAL 38 13.47 +/- 0.18 0.000% * 0.1208% (0.18 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 45 28.65 +/- 7.75 0.000% * 0.3397% (0.51 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 45 29.22 +/- 7.79 0.000% * 0.4177% (0.62 0.02 0.02) = 0.000% HA1 GLY 25 - HB3 SER 45 23.86 +/- 0.46 0.000% * 0.6400% (0.96 0.02 0.02) = 0.000% HA THR 106 - HA VAL 38 28.72 +/- 9.84 0.000% * 0.0688% (0.10 0.02 0.02) = 0.000% HA1 GLY 25 - HA VAL 38 21.92 +/- 0.18 0.000% * 0.1297% (0.19 0.02 0.02) = 0.000% HB THR 106 - HA VAL 38 29.39 +/- 9.77 0.000% * 0.0846% (0.13 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 45 65.05 +/-10.80 0.000% * 0.3397% (0.51 0.02 0.02) = 0.000% HA LYS+ 120 - HA VAL 38 61.22 +/-15.44 0.000% * 0.0688% (0.10 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 184 (3.88, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 3.27, residual support = 56.8: O T HB3 SER 45 - HB2 SER 45 1.75 +/- 0.00 99.928% * 96.2120% (0.93 3.27 56.81) = 100.000% kept HB THR 41 - HB2 SER 45 6.00 +/- 0.26 0.064% * 0.3270% (0.52 0.02 7.08) = 0.000% HA LYS+ 33 - HB2 SER 45 9.77 +/- 0.56 0.004% * 0.5191% (0.82 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 45 10.71 +/- 0.26 0.002% * 0.3770% (0.59 0.02 0.02) = 0.000% QB SER 95 - HB2 SER 45 11.95 +/- 0.84 0.001% * 0.3270% (0.52 0.02 0.02) = 0.000% T HA VAL 38 - HB2 SER 45 13.47 +/- 0.18 0.000% * 0.4750% (0.75 0.02 0.02) = 0.000% HA LEU 68 - HB2 SER 45 20.13 +/- 0.39 0.000% * 0.5879% (0.93 0.02 0.02) = 0.000% HB3 SER 27 - HB2 SER 45 15.94 +/- 0.61 0.000% * 0.1384% (0.22 0.02 0.02) = 0.000% T HB3 SER 67 - HB2 SER 45 22.95 +/- 0.52 0.000% * 0.5391% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 45 33.12 +/- 7.48 0.000% * 0.4976% (0.78 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 185 (4.29, 4.29, 23.75 ppm): 1 diagonal assignment: * HB2 SER 27 - HB2 SER 27 (0.85) kept Peak 186 (3.91, 3.91, 23.75 ppm): 1 diagonal assignment: * HB3 SER 27 - HB3 SER 27 (1.00) kept Peak 187 (4.36, 4.36, 24.39 ppm): 1 diagonal assignment: * HB2 SER 67 - HB2 SER 67 (1.00) kept Peak 188 (3.88, 3.88, 24.39 ppm): 1 diagonal assignment: * HB3 SER 67 - HB3 SER 67 (1.00) kept Peak 189 (3.86, 3.86, 63.87 ppm): 2 diagonal assignments: * QB SER 95 - QB SER 95 (0.26) kept QB SER 113 - QB SER 113 (0.04) kept Peak 190 (3.83, 3.83, 63.87 ppm): 1 diagonal assignment: * QB SER 113 - QB SER 113 (1.00) kept Peak 191 (4.04, 4.04, 51.25 ppm): 1 diagonal assignment: * HD2 PRO 23 - HD2 PRO 23 (0.49) kept Peak 192 (3.92, 3.92, 51.25 ppm): 1 diagonal assignment: * HD3 PRO 23 - HD3 PRO 23 (0.49) kept Peak 193 (3.92, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 6.31, residual support = 79.4: O T HD3 PRO 23 - HD2 PRO 23 1.75 +/- 0.00 99.996% * 98.9519% (0.49 6.31 79.43) = 100.000% kept HB3 SER 27 - HD2 PRO 23 9.90 +/- 0.12 0.003% * 0.2158% (0.33 0.02 0.02) = 0.000% HA2 GLY 76 - HD2 PRO 23 14.68 +/- 0.27 0.000% * 0.3113% (0.48 0.02 0.02) = 0.000% HA GLU- 36 - HD2 PRO 23 15.32 +/- 0.24 0.000% * 0.0970% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HD2 PRO 23 15.51 +/- 0.20 0.000% * 0.0550% (0.09 0.02 0.02) = 0.000% QA GLY 86 - HD2 PRO 23 23.17 +/- 0.61 0.000% * 0.2817% (0.44 0.02 0.02) = 0.000% QA GLY 87 - HD2 PRO 23 25.12 +/- 0.47 0.000% * 0.0873% (0.14 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 194 (4.04, 3.92, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.31, residual support = 79.4: O T HD2 PRO 23 - HD3 PRO 23 1.75 +/- 0.00 100.000% * 99.5784% (0.49 6.31 79.43) = 100.000% kept HA1 GLY 40 - HD3 PRO 23 19.64 +/- 0.55 0.000% * 0.2167% (0.33 0.02 0.02) = 0.000% HB THR 106 - HD3 PRO 23 31.85 +/- 7.04 0.000% * 0.1076% (0.17 0.02 0.02) = 0.000% HA VAL 114 - HD3 PRO 23 48.24 +/-12.26 0.000% * 0.0974% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.33, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.354, support = 0.019, residual support = 0.019: HG2 GLU- 60 - HD2 PRO 23 18.96 +/- 0.47 83.495% * 79.4311% (0.37 0.02 0.02) = 95.130% kept HG2 GLN 56 - HD2 PRO 23 24.93 +/- 0.88 16.505% * 20.5689% (0.10 0.02 0.02) = 4.870% Distance limit 4.92 A violated in 20 structures by 14.04 A, eliminated. Peak unassigned. Peak 196 (2.21, 4.04, 51.25 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 5.7, residual support = 79.4: O T HG2 PRO 23 - HD2 PRO 23 2.30 +/- 0.00 93.402% * 98.4764% (0.47 5.70 79.43) = 99.992% kept T HB2 MET 26 - HD2 PRO 23 3.71 +/- 0.43 6.390% * 0.1104% (0.15 0.02 32.75) = 0.008% HG LEU 68 - HD2 PRO 23 7.07 +/- 0.64 0.130% * 0.1104% (0.15 0.02 0.02) = 0.000% HB2 LEU 68 - HD2 PRO 23 7.88 +/- 0.60 0.065% * 0.0796% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - HD2 PRO 23 10.73 +/- 0.22 0.009% * 0.1343% (0.18 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 23 16.60 +/- 0.22 0.001% * 0.3208% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HD2 PRO 23 13.68 +/- 0.64 0.002% * 0.0796% (0.11 0.02 0.02) = 0.000% HG2 GLN 49 - HD2 PRO 23 18.73 +/- 0.27 0.000% * 0.2865% (0.39 0.02 0.02) = 0.000% HG2 MET 46 - HD2 PRO 23 16.93 +/- 0.44 0.001% * 0.0892% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - HD2 PRO 23 21.46 +/- 4.06 0.001% * 0.0552% (0.08 0.02 0.02) = 0.000% QG GLU- 94 - HD2 PRO 23 20.74 +/- 0.56 0.000% * 0.1471% (0.20 0.02 0.02) = 0.000% QG GLU- 89 - HD2 PRO 23 21.02 +/- 0.46 0.000% * 0.1104% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 197 (1.94, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 6.4, residual support = 79.4: O T HG3 PRO 23 - HD2 PRO 23 2.91 +/- 0.00 99.911% * 97.2091% (0.17 6.40 79.43) = 100.000% kept HB2 LEU 71 - HD2 PRO 23 11.58 +/- 0.24 0.025% * 0.8598% (0.47 0.02 0.02) = 0.000% HB3 GLU- 19 - HD2 PRO 23 13.39 +/- 0.33 0.011% * 0.6470% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 23 11.01 +/- 0.83 0.039% * 0.1560% (0.09 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 23 13.71 +/- 0.23 0.009% * 0.3039% (0.17 0.02 0.02) = 0.000% HB2 MET 46 - HD2 PRO 23 15.99 +/- 0.74 0.004% * 0.5764% (0.31 0.02 0.02) = 0.000% HB3 GLN 56 - HD2 PRO 23 22.54 +/- 0.64 0.000% * 0.2477% (0.14 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 198 (3.59, 3.59, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 17 - HD3 PRO 17 (0.69) kept Peak 199 (3.85, 3.85, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 17 - HD2 PRO 17 (0.98) kept Peak 200 (1.99, 3.59, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 6.06, residual support = 83.4: O T HG2 PRO 17 - HD3 PRO 17 2.91 +/- 0.00 99.841% * 98.0319% (0.71 6.06 83.38) = 100.000% kept HB ILE 9 - HD3 PRO 17 8.95 +/- 0.29 0.121% * 0.2413% (0.53 0.02 0.14) = 0.000% HB2 GLU- 19 - HD3 PRO 17 11.16 +/- 0.10 0.031% * 0.3345% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD3 PRO 17 17.67 +/- 0.36 0.002% * 0.1816% (0.40 0.02 0.02) = 0.000% HG3 MET 46 - HD3 PRO 17 17.95 +/- 0.36 0.002% * 0.1533% (0.34 0.02 0.02) = 0.000% HB3 MET 26 - HD3 PRO 17 22.08 +/- 0.45 0.001% * 0.3600% (0.79 0.02 0.02) = 0.000% HB3 GLU- 36 - HD3 PRO 17 19.60 +/- 0.23 0.001% * 0.0830% (0.18 0.02 0.02) = 0.000% HG3 GLU- 60 - HD3 PRO 17 20.44 +/- 0.70 0.001% * 0.0930% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD3 PRO 17 22.57 +/- 0.45 0.000% * 0.1533% (0.34 0.02 0.02) = 0.000% T HG3 PRO 23 - HD3 PRO 17 23.60 +/- 0.33 0.000% * 0.0830% (0.18 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 17 34.01 +/- 5.07 0.000% * 0.2850% (0.63 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 201 (1.82, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 0.0194, residual support = 0.0194: HG LEU 35 - HD3 PRO 17 14.18 +/- 0.79 43.982% * 23.7648% (0.81 0.02 0.02) = 47.444% kept T HB2 LEU 35 - HD3 PRO 17 15.01 +/- 0.92 32.009% * 23.7648% (0.81 0.02 0.02) = 34.529% kept HB3 MET 46 - HD3 PRO 17 19.24 +/- 0.57 7.009% * 24.0304% (0.81 0.02 0.02) = 7.645% kept HB2 LEU 50 - HD3 PRO 17 17.32 +/- 0.55 12.949% * 12.7558% (0.43 0.02 0.02) = 7.498% kept T HG2 LYS+ 32 - HD3 PRO 17 21.00 +/- 0.49 4.051% * 15.6842% (0.53 0.02 0.02) = 2.884% Distance limit 4.05 A violated in 20 structures by 8.32 A, eliminated. Peak unassigned. Peak 202 (3.60, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 8.0, residual support = 83.4: O T HD3 PRO 17 - HD2 PRO 17 1.75 +/- 0.00 100.000% * 99.5213% (0.98 8.00 83.38) = 100.000% kept T HA LYS+ 32 - HD2 PRO 17 17.75 +/- 0.33 0.000% * 0.1906% (0.75 0.02 0.02) = 0.000% HA ALA 24 - HD2 PRO 17 22.56 +/- 0.39 0.000% * 0.2444% (0.96 0.02 0.02) = 0.000% HA2 GLY 25 - HD2 PRO 17 26.59 +/- 0.35 0.000% * 0.0437% (0.17 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 203 (3.85, 3.59, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 8.0, residual support = 83.4: O T HD2 PRO 17 - HD3 PRO 17 1.75 +/- 0.00 99.999% * 98.9629% (0.81 8.00 83.38) = 100.000% kept HA VAL 39 - HD3 PRO 17 13.51 +/- 0.30 0.000% * 0.0937% (0.31 0.02 0.02) = 0.000% HB THR 41 - HD3 PRO 17 18.21 +/- 0.33 0.000% * 0.1119% (0.37 0.02 0.02) = 0.000% HA LEU 31 - HD3 PRO 17 18.88 +/- 0.33 0.000% * 0.0494% (0.16 0.02 0.02) = 0.000% HA1 GLY 64 - HD3 PRO 17 24.69 +/- 0.45 0.000% * 0.2085% (0.69 0.02 0.02) = 0.000% QB SER 95 - HD3 PRO 17 24.17 +/- 0.56 0.000% * 0.1119% (0.37 0.02 0.02) = 0.000% QB SER 103 - HD3 PRO 17 32.98 +/- 5.75 0.000% * 0.2409% (0.79 0.02 0.02) = 0.000% QB SER 113 - HD3 PRO 17 46.41 +/-14.33 0.000% * 0.1215% (0.40 0.02 0.02) = 0.000% HB3 SER 67 - HD3 PRO 17 27.48 +/- 0.63 0.000% * 0.0437% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 PRO 17 44.46 +/-11.15 0.000% * 0.0556% (0.18 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.99, 3.85, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.853, support = 6.06, residual support = 83.4: O T HG2 PRO 17 - HD2 PRO 17 2.30 +/- 0.00 99.947% * 98.0319% (0.85 6.06 83.38) = 100.000% kept HB ILE 9 - HD2 PRO 17 8.61 +/- 0.25 0.037% * 0.2413% (0.64 0.02 0.14) = 0.000% HB2 GLU- 19 - HD2 PRO 17 10.03 +/- 0.14 0.015% * 0.3345% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD2 PRO 17 17.15 +/- 0.35 0.001% * 0.1816% (0.48 0.02 0.02) = 0.000% HG3 MET 46 - HD2 PRO 17 18.34 +/- 0.33 0.000% * 0.1533% (0.40 0.02 0.02) = 0.000% HB3 MET 26 - HD2 PRO 17 21.85 +/- 0.39 0.000% * 0.3600% (0.95 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 17 19.52 +/- 0.18 0.000% * 0.0830% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 17 22.41 +/- 0.46 0.000% * 0.1533% (0.40 0.02 0.02) = 0.000% HG3 GLU- 60 - HD2 PRO 17 21.38 +/- 0.68 0.000% * 0.0930% (0.25 0.02 0.02) = 0.000% HG3 PRO 23 - HD2 PRO 17 23.16 +/- 0.28 0.000% * 0.0830% (0.22 0.02 0.02) = 0.000% QG MET 102 - HD2 PRO 17 33.94 +/- 5.07 0.000% * 0.2850% (0.75 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.82, 3.85, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 0.0194, residual support = 0.0194: HG LEU 35 - HD2 PRO 17 14.22 +/- 0.72 45.926% * 23.7648% (0.96 0.02 0.02) = 48.993% kept HB2 LEU 35 - HD2 PRO 17 15.12 +/- 0.89 32.662% * 23.7648% (0.96 0.02 0.02) = 34.844% kept HB3 MET 46 - HD2 PRO 17 19.63 +/- 0.53 6.634% * 24.0304% (0.98 0.02 0.02) = 7.156% kept HB2 LEU 50 - HD2 PRO 17 18.10 +/- 0.51 10.636% * 12.7558% (0.52 0.02 0.02) = 6.090% kept T HG2 LYS+ 32 - HD2 PRO 17 21.16 +/- 0.43 4.142% * 15.6842% (0.64 0.02 0.02) = 2.916% Distance limit 4.06 A violated in 20 structures by 8.46 A, eliminated. Peak unassigned. Peak 208 (4.63, 4.63, 62.58 ppm): 1 diagonal assignment: * HA PRO 17 - HA PRO 17 (0.85) kept Peak 209 (4.53, 4.53, 62.90 ppm): 1 diagonal assignment: * HA PRO 23 - HA PRO 23 (0.65) kept Peak 211 (1.85, 1.85, 27.31 ppm): 1 diagonal assignment: * HG3 PRO 17 - HG3 PRO 17 (1.00) kept Peak 212 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 17 - HG2 PRO 17 (1.00) kept Peak 213 (1.99, 1.85, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 83.4: O T HG2 PRO 17 - HG3 PRO 17 1.75 +/- 0.00 99.991% * 97.9069% (0.99 4.31 83.38) = 100.000% kept HB ILE 9 - HG3 PRO 17 8.87 +/- 0.39 0.006% * 0.1883% (0.41 0.02 0.14) = 0.000% HB2 GLU- 19 - HG3 PRO 17 10.12 +/- 0.09 0.003% * 0.3146% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG3 PRO 17 17.43 +/- 0.40 0.000% * 0.1273% (0.28 0.02 0.02) = 0.000% HB3 MET 26 - HG3 PRO 17 20.98 +/- 0.56 0.000% * 0.3668% (0.80 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 PRO 17 19.88 +/- 0.36 0.000% * 0.1883% (0.41 0.02 0.02) = 0.000% HG3 MET 46 - HG3 PRO 17 18.37 +/- 0.41 0.000% * 0.1020% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG3 PRO 17 22.43 +/- 0.55 0.000% * 0.2963% (0.65 0.02 0.02) = 0.000% HB2 MET 46 - HG3 PRO 17 18.97 +/- 0.82 0.000% * 0.0802% (0.18 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 PRO 17 22.48 +/- 0.45 0.000% * 0.1883% (0.41 0.02 0.02) = 0.000% QG MET 102 - HG3 PRO 17 34.26 +/- 4.85 0.000% * 0.2410% (0.53 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.59, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.72, residual support = 83.4: O HD3 PRO 17 - HG3 PRO 17 2.30 +/- 0.00 99.999% * 99.2864% (0.87 5.72 83.38) = 100.000% kept T HA LYS+ 32 - HG3 PRO 17 17.44 +/- 0.53 0.001% * 0.1646% (0.41 0.02 0.02) = 0.000% HA ALA 24 - HG3 PRO 17 21.19 +/- 0.54 0.000% * 0.3696% (0.92 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 PRO 17 25.53 +/- 0.52 0.000% * 0.1795% (0.45 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 215 (3.85, 1.85, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.72, residual support = 83.4: O HD2 PRO 17 - HG3 PRO 17 2.87 +/- 0.00 99.990% * 98.5550% (0.99 5.72 83.38) = 100.000% kept T HA VAL 39 - HG3 PRO 17 14.53 +/- 0.37 0.006% * 0.1305% (0.38 0.02 0.02) = 0.000% HB THR 41 - HG3 PRO 17 19.19 +/- 0.42 0.001% * 0.1559% (0.45 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 17 18.26 +/- 0.46 0.002% * 0.0688% (0.20 0.02 0.02) = 0.000% HA1 GLY 64 - HG3 PRO 17 24.00 +/- 0.60 0.000% * 0.2905% (0.84 0.02 0.02) = 0.000% QB SER 95 - HG3 PRO 17 23.67 +/- 0.61 0.000% * 0.1559% (0.45 0.02 0.02) = 0.000% QB SER 103 - HG3 PRO 17 33.30 +/- 5.52 0.000% * 0.3356% (0.96 0.02 0.02) = 0.000% HB3 SER 67 - HG3 PRO 17 26.13 +/- 0.75 0.000% * 0.0609% (0.18 0.02 0.02) = 0.000% QB SER 113 - HG3 PRO 17 46.93 +/-14.08 0.000% * 0.1693% (0.49 0.02 0.02) = 0.000% HA1 GLY 108 - HG3 PRO 17 45.05 +/-10.82 0.000% * 0.0774% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 216 (1.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 83.4: O T HG3 PRO 17 - HG2 PRO 17 1.75 +/- 0.00 99.999% * 97.5289% (0.99 4.31 83.38) = 100.000% kept HB VAL 82 - HG2 PRO 17 14.85 +/- 1.06 0.000% * 0.4552% (1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 PRO 17 17.18 +/- 0.51 0.000% * 0.4552% (1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 PRO 17 16.72 +/- 0.60 0.000% * 0.2952% (0.65 0.02 0.02) = 0.000% HG LEU 35 - HG2 PRO 17 13.85 +/- 0.74 0.000% * 0.0799% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 PRO 17 18.83 +/- 0.60 0.000% * 0.3487% (0.76 0.02 0.02) = 0.000% HB2 LEU 35 - HG2 PRO 17 15.01 +/- 0.81 0.000% * 0.0799% (0.18 0.02 0.02) = 0.000% QB GLU- 60 - HG2 PRO 17 19.07 +/- 0.59 0.000% * 0.2221% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 PRO 17 20.75 +/- 0.52 0.000% * 0.2400% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 PRO 17 24.84 +/- 0.70 0.000% * 0.2046% (0.45 0.02 0.02) = 0.000% QB GLU- 98 - HG2 PRO 17 29.56 +/- 1.83 0.000% * 0.0903% (0.20 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 217 (3.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 6.06, residual support = 83.4: O T HD2 PRO 17 - HG2 PRO 17 2.30 +/- 0.00 99.998% * 98.3649% (0.92 6.06 83.38) = 100.000% kept HA VAL 39 - HG2 PRO 17 14.56 +/- 0.34 0.002% * 0.1850% (0.53 0.02 0.02) = 0.000% HB THR 41 - HG2 PRO 17 19.46 +/- 0.38 0.000% * 0.2133% (0.61 0.02 0.02) = 0.000% HA1 GLY 64 - HG2 PRO 17 24.23 +/- 0.53 0.000% * 0.2416% (0.69 0.02 0.02) = 0.000% QB SER 95 - HG2 PRO 17 24.01 +/- 0.57 0.000% * 0.2133% (0.61 0.02 0.02) = 0.000% HA LEU 68 - HG2 PRO 17 21.07 +/- 0.59 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% QB SER 103 - HG2 PRO 17 33.01 +/- 5.50 0.000% * 0.3051% (0.87 0.02 0.02) = 0.000% HB3 SER 45 - HG2 PRO 17 24.19 +/- 0.68 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 SER 67 - HG2 PRO 17 26.04 +/- 0.72 0.000% * 0.0978% (0.28 0.02 0.02) = 0.000% QB SER 113 - HG2 PRO 17 46.16 +/-14.26 0.000% * 0.1200% (0.34 0.02 0.02) = 0.000% HA1 GLY 108 - HG2 PRO 17 44.34 +/-11.00 0.000% * 0.1200% (0.34 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.99, 1.99, 27.95 ppm): 1 diagonal assignment: * HG3 PRO 23 - HG3 PRO 23 (0.14) kept Peak 219 (2.21, 2.21, 27.95 ppm): 1 diagonal assignment: * HG2 PRO 23 - HG2 PRO 23 (0.96) kept Peak 220 (2.22, 1.99, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.343, support = 4.98, residual support = 75.7: O T HG2 PRO 23 - HG3 PRO 23 1.75 +/- 0.00 72.085% * 87.6197% (0.36 5.23 79.43) = 95.259% kept T HB2 MET 26 - HG3 PRO 23 2.27 +/- 0.63 27.856% * 11.2843% (0.06 3.84 32.75) = 4.741% T HG LEU 68 - HG3 PRO 23 6.27 +/- 1.01 0.058% * 0.0588% (0.06 0.02 0.02) = 0.000% HG2 GLU- 3 - HG3 PRO 23 10.29 +/- 0.16 0.002% * 0.0748% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 23 17.37 +/- 0.21 0.000% * 0.2439% (0.26 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 PRO 23 19.13 +/- 0.28 0.000% * 0.3178% (0.34 0.02 0.02) = 0.000% T HG2 MET 46 - HG3 PRO 23 17.69 +/- 0.49 0.000% * 0.1381% (0.15 0.02 0.02) = 0.000% QG GLU- 94 - HG3 PRO 23 19.58 +/- 0.52 0.000% * 0.2037% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - HG3 PRO 23 21.70 +/- 0.52 0.000% * 0.0588% (0.06 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.97, 2.21, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 5.23, residual support = 79.4: O T HG3 PRO 23 - HG2 PRO 23 1.75 +/- 0.00 99.351% * 98.6172% (0.96 5.23 79.43) = 100.000% kept T HB3 MET 26 - HG2 PRO 23 4.47 +/- 0.70 0.646% * 0.0583% (0.15 0.02 32.75) = 0.000% HB2 LYS+ 33 - HG2 PRO 23 11.61 +/- 0.80 0.001% * 0.3577% (0.91 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 PRO 23 14.92 +/- 0.27 0.000% * 0.3772% (0.96 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 PRO 23 12.13 +/- 0.24 0.001% * 0.0748% (0.19 0.02 0.02) = 0.000% T HB2 MET 46 - HG2 PRO 23 17.34 +/- 0.77 0.000% * 0.3158% (0.80 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 PRO 23 21.76 +/- 0.38 0.000% * 0.1989% (0.51 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.33, 2.21, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG2 PRO 23 20.29 +/- 0.48 83.226% * 69.9400% (0.62 0.02 0.02) = 92.028% kept HG2 GLN 56 - HG2 PRO 23 26.58 +/- 0.94 16.774% * 30.0600% (0.27 0.02 0.02) = 7.972% kept Distance limit 3.77 A violated in 20 structures by 15.91 A, eliminated. Peak unassigned. Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 0.0194, residual support = 0.0194: HG2 GLU- 60 - HG3 PRO 23 18.98 +/- 0.48 85.865% * 84.4078% (0.30 0.02 0.02) = 97.049% kept HG2 GLN 56 - HG3 PRO 23 25.74 +/- 0.97 14.135% * 15.5922% (0.06 0.02 0.02) = 2.951% Distance limit 3.75 A violated in 20 structures by 15.23 A, eliminated. Peak unassigned. Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 5.94, residual support = 79.4: O T HD3 PRO 23 - HG3 PRO 23 2.30 +/- 0.00 99.945% * 98.8557% (0.35 5.94 79.43) = 100.000% kept HB3 SER 27 - HG3 PRO 23 8.10 +/- 0.11 0.052% * 0.2060% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 PRO 23 16.09 +/- 0.23 0.001% * 0.3278% (0.35 0.02 0.02) = 0.000% T HA GLU- 36 - HG3 PRO 23 16.30 +/- 0.24 0.001% * 0.1275% (0.14 0.02 0.02) = 0.000% QA GLY 86 - HG3 PRO 23 23.90 +/- 0.62 0.000% * 0.3213% (0.34 0.02 0.02) = 0.000% HA VAL 38 - HG3 PRO 23 17.46 +/- 0.18 0.001% * 0.0460% (0.05 0.02 0.02) = 0.000% QA GLY 87 - HG3 PRO 23 25.62 +/- 0.53 0.000% * 0.1159% (0.12 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 225 (4.04, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 6.4, residual support = 79.4: O T HD2 PRO 23 - HG3 PRO 23 2.91 +/- 0.00 99.999% * 99.5953% (0.36 6.40 79.43) = 100.000% kept HA1 GLY 40 - HG3 PRO 23 21.33 +/- 0.59 0.001% * 0.2019% (0.23 0.02 0.02) = 0.000% HB THR 106 - HG3 PRO 23 31.58 +/- 6.93 0.000% * 0.0963% (0.11 0.02 0.02) = 0.000% HA VAL 114 - HG3 PRO 23 48.06 +/-12.15 0.000% * 0.1065% (0.12 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 226 (3.92, 2.21, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.962, support = 5.26, residual support = 79.4: O T HD3 PRO 23 - HG2 PRO 23 2.87 +/- 0.00 99.912% * 98.6974% (0.96 5.26 79.43) = 100.000% kept HB3 SER 27 - HG2 PRO 23 9.64 +/- 0.11 0.069% * 0.2725% (0.70 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 PRO 23 16.29 +/- 0.26 0.003% * 0.3744% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 23 13.16 +/- 0.28 0.011% * 0.0579% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG2 PRO 23 16.80 +/- 0.26 0.002% * 0.1043% (0.27 0.02 0.02) = 0.000% HA VAL 38 - HG2 PRO 23 17.36 +/- 0.20 0.002% * 0.0743% (0.19 0.02 0.02) = 0.000% QA GLY 86 - HG2 PRO 23 24.55 +/- 0.65 0.000% * 0.3255% (0.83 0.02 0.02) = 0.000% QA GLY 87 - HG2 PRO 23 26.46 +/- 0.49 0.000% * 0.0936% (0.24 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.04, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.7, residual support = 79.4: O T HD2 PRO 23 - HG2 PRO 23 2.30 +/- 0.00 100.000% * 99.5465% (0.96 5.70 79.43) = 100.000% kept HA1 GLY 40 - HG2 PRO 23 21.50 +/- 0.60 0.000% * 0.2263% (0.62 0.02 0.02) = 0.000% HB THR 106 - HG2 PRO 23 31.47 +/- 7.42 0.000% * 0.1080% (0.30 0.02 0.02) = 0.000% HA VAL 114 - HG2 PRO 23 47.47 +/-12.69 0.000% * 0.1193% (0.33 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 228 (5.01, 5.01, 55.13 ppm): 1 diagonal assignment: * HA PHE 16 - HA PHE 16 (0.80) kept Peak 229 (3.14, 5.01, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 6.06, residual support = 139.6: O T HB2 PHE 16 - HA PHE 16 2.54 +/- 0.02 100.000% * 99.8737% (0.78 6.06 139.65) = 100.000% kept HA VAL 73 - HA PHE 16 19.92 +/- 0.49 0.000% * 0.1263% (0.30 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 230 (2.91, 5.01, 55.13 ppm): 9 chemical-shift based assignments, quality = 0.735, support = 6.38, residual support = 139.6: O T HB3 PHE 16 - HA PHE 16 2.49 +/- 0.02 99.998% * 98.0815% (0.74 6.38 139.65) = 100.000% kept HB2 ASP- 54 - HA PHE 16 19.09 +/- 0.75 0.001% * 0.2417% (0.58 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA PHE 16 23.46 +/- 1.01 0.000% * 0.3212% (0.77 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 16 23.66 +/- 0.38 0.000% * 0.3263% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 16 23.32 +/- 1.39 0.000% * 0.2286% (0.55 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 16 26.57 +/- 0.49 0.000% * 0.3263% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA PHE 16 21.45 +/- 0.92 0.000% * 0.0741% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 16 22.36 +/- 1.17 0.000% * 0.0741% (0.18 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 16 28.86 +/- 0.44 0.000% * 0.3263% (0.78 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 231 (5.14, 5.14, 56.10 ppm): 1 diagonal assignment: * HA PHE 51 - HA PHE 51 (0.95) kept Peak 233 (2.95, 5.14, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.954, support = 5.0, residual support = 160.2: O T HB2 PHE 51 - HA PHE 51 3.03 +/- 0.02 97.234% * 97.8615% (0.95 5.00 160.19) = 99.990% kept HE3 LYS+ 58 - HA PHE 51 5.80 +/- 0.53 2.474% * 0.3614% (0.88 0.02 76.10) = 0.009% HB2 ASP- 55 - HA PHE 51 8.09 +/- 0.15 0.270% * 0.3270% (0.80 0.02 5.53) = 0.001% HG2 MET 26 - HA PHE 51 16.70 +/- 0.53 0.004% * 0.3614% (0.88 0.02 0.02) = 0.000% HB3 PHE 91 - HA PHE 51 15.72 +/- 0.63 0.005% * 0.0686% (0.17 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 51 15.43 +/- 0.18 0.006% * 0.0604% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 51 22.41 +/- 0.48 0.001% * 0.3614% (0.88 0.02 0.02) = 0.000% HB3 PHE 16 - HA PHE 51 18.13 +/- 0.48 0.002% * 0.0871% (0.21 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 51 17.06 +/- 0.15 0.003% * 0.0604% (0.15 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 51 18.53 +/- 0.28 0.002% * 0.0604% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 51 45.46 +/- 8.18 0.000% * 0.3906% (0.95 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.71, 5.14, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 5.0, residual support = 160.2: O T HB3 PHE 51 - HA PHE 51 2.76 +/- 0.04 99.983% * 99.4670% (0.95 5.00 160.19) = 100.000% kept HB2 TYR 5 - HA PHE 51 11.88 +/- 0.24 0.016% * 0.0787% (0.19 0.02 0.02) = 0.000% HB2 ASP- 93 - HA PHE 51 19.50 +/- 1.17 0.001% * 0.3186% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HA PHE 51 22.91 +/- 0.24 0.000% * 0.1357% (0.33 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.52, 4.52, 58.05 ppm): 2 diagonal assignments: * HA PHE 91 - HA PHE 91 (0.56) kept HA TYR 100 - HA TYR 100 (0.04) kept Peak 236 (3.07, 4.52, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.699, support = 4.62, residual support = 76.4: O T HB2 PHE 91 - HA PHE 91 2.71 +/- 0.31 96.835% * 98.2983% (0.70 4.62 76.42) = 99.986% kept HD2 ARG+ 47 - HA PHE 91 5.58 +/- 0.91 3.151% * 0.4245% (0.70 0.02 3.22) = 0.014% HB2 ASN 12 - HA PHE 91 13.78 +/- 0.69 0.008% * 0.4024% (0.66 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 100 21.46 +/- 4.62 0.003% * 0.0687% (0.11 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA PHE 91 22.36 +/- 1.73 0.001% * 0.3553% (0.58 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 100 19.25 +/- 2.90 0.001% * 0.0574% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 100 22.92 +/- 3.99 0.001% * 0.0685% (0.11 0.02 0.02) = 0.000% HB2 TYR 107 - HA TYR 100 22.04 +/- 1.44 0.000% * 0.0361% (0.06 0.02 0.02) = 0.000% HB2 TYR 107 - HA PHE 91 38.68 +/- 7.10 0.000% * 0.2238% (0.37 0.02 0.02) = 0.000% HB2 ASN 12 - HA TYR 100 29.17 +/- 3.94 0.000% * 0.0650% (0.11 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 237 (2.97, 4.52, 58.05 ppm): 16 chemical-shift based assignments, quality = 0.699, support = 4.14, residual support = 76.4: O T HB3 PHE 91 - HA PHE 91 2.64 +/- 0.17 94.884% * 98.3437% (0.70 4.14 76.42) = 99.991% kept HD3 ARG+ 47 - HA PHE 91 5.29 +/- 1.28 5.074% * 0.1619% (0.24 0.02 3.22) = 0.009% HE2 LYS+ 32 - HA PHE 91 10.80 +/- 1.44 0.032% * 0.3965% (0.58 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 16.71 +/- 2.58 0.003% * 0.0640% (0.09 0.02 0.02) = 0.000% HB2 PHE 51 - HA PHE 91 16.90 +/- 1.87 0.002% * 0.0831% (0.12 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 20.52 +/- 1.96 0.001% * 0.2498% (0.37 0.02 0.02) = 0.000% HG2 MET 26 - HA PHE 91 19.69 +/- 1.82 0.001% * 0.1619% (0.24 0.02 0.02) = 0.000% T HB3 PHE 91 - HA TYR 100 21.96 +/- 4.52 0.001% * 0.0766% (0.11 0.02 0.02) = 0.000% HB2 ASP- 55 - HA PHE 91 23.17 +/- 1.73 0.000% * 0.2128% (0.31 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 100 19.57 +/- 2.81 0.001% * 0.0261% (0.04 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 22.66 +/- 3.99 0.001% * 0.0261% (0.04 0.02 0.02) = 0.000% HB3 TYR 107 - HA TYR 100 23.37 +/- 1.47 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 91 39.78 +/- 7.27 0.000% * 0.0940% (0.14 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 32.80 +/- 2.45 0.000% * 0.0403% (0.06 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 100 30.87 +/- 2.57 0.000% * 0.0134% (0.02 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 100 38.85 +/- 2.60 0.000% * 0.0344% (0.05 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 238 (2.91, 2.91, 39.93 ppm): 1 diagonal assignment: * HB3 PHE 16 - HB3 PHE 16 (0.84) kept Peak 239 (3.14, 3.14, 39.93 ppm): 1 diagonal assignment: * HB2 PHE 16 - HB2 PHE 16 (0.98) kept Peak 241 (3.14, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.31, residual support = 139.6: O T HB2 PHE 16 - HB3 PHE 16 1.75 +/- 0.00 100.000% * 99.8561% (0.89 5.31 139.65) = 100.000% kept HA VAL 73 - HB3 PHE 16 21.85 +/- 0.43 0.000% * 0.1439% (0.34 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 242 (2.92, 3.14, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.949, support = 5.31, residual support = 139.6: O T HB3 PHE 16 - HB2 PHE 16 1.75 +/- 0.00 100.000% * 97.8157% (0.95 5.31 139.65) = 100.000% kept HB2 ASP- 54 - HB2 PHE 16 20.83 +/- 0.72 0.000% * 0.2468% (0.64 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 PHE 16 23.46 +/- 0.43 0.000% * 0.3806% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 PHE 16 23.83 +/- 0.99 0.000% * 0.3521% (0.91 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 PHE 16 22.63 +/- 1.48 0.000% * 0.2314% (0.60 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 PHE 16 21.67 +/- 1.24 0.000% * 0.1061% (0.27 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 PHE 16 27.30 +/- 0.45 0.000% * 0.3806% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 PHE 16 22.96 +/- 0.86 0.000% * 0.1061% (0.27 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 PHE 16 29.32 +/- 0.36 0.000% * 0.3806% (0.98 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 243 (5.01, 2.91, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.899, support = 6.38, residual support = 139.6: O T HA PHE 16 - HB3 PHE 16 2.49 +/- 0.02 100.000% *100.0000% (0.90 6.38 139.65) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 244 (5.01, 3.14, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 6.06, residual support = 139.6: O T HA PHE 16 - HB2 PHE 16 2.54 +/- 0.02 100.000% *100.0000% (0.97 6.06 139.65) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.71, 2.71, 43.16 ppm): 1 diagonal assignment: * HB3 PHE 51 - HB3 PHE 51 (0.98) kept Peak 246 (2.94, 2.94, 43.16 ppm): 1 diagonal assignment: * HB2 PHE 51 - HB2 PHE 51 (0.92) kept Peak 247 (5.13, 2.71, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 5.0, residual support = 160.2: O T HA PHE 51 - HB3 PHE 51 2.76 +/- 0.04 99.878% * 99.3449% (0.88 5.00 160.19) = 100.000% kept HA LEU 7 - HB3 PHE 51 8.69 +/- 0.18 0.103% * 0.1511% (0.34 0.02 0.02) = 0.000% HA THR 11 - HB3 PHE 51 11.70 +/- 0.32 0.017% * 0.3218% (0.71 0.02 0.02) = 0.000% HA MET 46 - HB3 PHE 51 17.05 +/- 0.18 0.002% * 0.1822% (0.40 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 248 (5.13, 2.94, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 160.2: O T HA PHE 51 - HB2 PHE 51 3.03 +/- 0.02 99.588% * 99.3449% (0.85 5.00 160.19) = 99.999% kept HA LEU 7 - HB2 PHE 51 7.80 +/- 0.15 0.343% * 0.1511% (0.32 0.02 0.02) = 0.001% HA THR 11 - HB2 PHE 51 10.38 +/- 0.29 0.062% * 0.3218% (0.69 0.02 0.02) = 0.000% HA MET 46 - HB2 PHE 51 15.46 +/- 0.19 0.006% * 0.1822% (0.39 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.07, 3.07, 39.28 ppm): 1 diagonal assignment: * HB2 PHE 91 - HB2 PHE 91 (0.71) kept Peak 250 (2.98, 2.98, 39.28 ppm): 2 diagonal assignments: * HB3 PHE 91 - HB3 PHE 91 (0.80) kept HB2 TYR 100 - HB2 TYR 100 (0.01) kept Peak 251 (2.98, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.73, residual support = 76.4: O T HB3 PHE 91 - HB2 PHE 91 1.75 +/- 0.00 97.016% * 98.3741% (0.72 3.73 76.42) = 99.991% kept HD3 ARG+ 47 - HB2 PHE 91 4.22 +/- 1.19 2.979% * 0.2934% (0.40 0.02 3.22) = 0.009% HE2 LYS+ 32 - HB2 PHE 91 9.49 +/- 1.14 0.005% * 0.5381% (0.74 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 PHE 91 19.65 +/- 0.41 0.000% * 0.4049% (0.56 0.02 0.02) = 0.000% T HB2 TYR 100 - HB2 PHE 91 22.65 +/- 4.88 0.000% * 0.1241% (0.17 0.02 0.02) = 0.000% HG2 MET 26 - HB2 PHE 91 18.39 +/- 0.97 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 PHE 91 22.58 +/- 0.53 0.000% * 0.1550% (0.21 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 252 (3.07, 2.98, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.73, residual support = 76.4: O T HB2 PHE 91 - HB3 PHE 91 1.75 +/- 0.00 95.889% * 97.9847% (0.79 3.73 76.42) = 99.977% kept HD2 ARG+ 47 - HB3 PHE 91 3.88 +/- 1.12 4.110% * 0.5336% (0.80 0.02 3.22) = 0.023% T HB2 ASN 12 - HB3 PHE 91 12.47 +/- 0.89 0.001% * 0.4547% (0.68 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 PHE 91 20.84 +/- 1.60 0.000% * 0.5150% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB2 TYR 100 19.46 +/- 3.14 0.000% * 0.0296% (0.04 0.02 0.02) = 0.000% T HB2 PHE 91 - HB2 TYR 100 22.65 +/- 4.88 0.000% * 0.0302% (0.05 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 PHE 91 37.77 +/- 7.68 0.000% * 0.3739% (0.56 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB2 TYR 100 23.94 +/- 4.30 0.000% * 0.0307% (0.05 0.02 0.02) = 0.000% HB2 TYR 107 - HB2 TYR 100 20.60 +/- 1.66 0.000% * 0.0215% (0.03 0.02 0.02) = 0.000% HB2 ASN 12 - HB2 TYR 100 29.90 +/- 4.46 0.000% * 0.0261% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 253 (4.36, 4.36, 60.31 ppm): 1 diagonal assignment: * HA VAL 4 - HA VAL 4 (0.79) kept Peak 256 (1.70, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.49, residual support = 90.8: O T HB VAL 4 - HA VAL 4 2.86 +/- 0.30 99.995% * 98.2183% (0.57 4.49 90.76) = 100.000% kept HG LEU 37 - HA VAL 4 18.04 +/- 0.69 0.002% * 0.2088% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA VAL 4 17.29 +/- 0.75 0.002% * 0.1687% (0.22 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 4 24.23 +/- 1.35 0.000% * 0.3831% (0.50 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 4 36.06 +/- 8.92 0.000% * 0.4648% (0.60 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 4 55.39 +/-16.63 0.000% * 0.2782% (0.36 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 4 57.92 +/-17.16 0.000% * 0.2782% (0.36 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.70, 4.36, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 4.8, residual support = 90.8: O T QG2 VAL 4 - HA VAL 4 2.64 +/- 0.24 99.534% * 98.2580% (0.84 4.80 90.76) = 99.998% kept QG2 VAL 73 - HA VAL 4 6.89 +/- 0.31 0.431% * 0.4157% (0.86 0.02 0.02) = 0.002% QD1 ILE 79 - HA VAL 4 10.42 +/- 0.27 0.032% * 0.4093% (0.84 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 4 18.59 +/- 0.32 0.001% * 0.3679% (0.76 0.02 0.02) = 0.000% T QD1 LEU 57 - HA VAL 4 19.19 +/- 0.38 0.001% * 0.4093% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 16.62 +/- 0.21 0.002% * 0.1399% (0.29 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.63, 4.36, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 5.38, residual support = 83.8: O T QG1 VAL 4 - HA VAL 4 2.36 +/- 0.18 89.151% * 46.5303% (0.88 5.17 90.76) = 87.782% kept T QB ALA 24 - HA VAL 4 3.49 +/- 0.20 10.828% * 53.3239% (0.76 6.84 33.75) = 12.218% kept QD1 LEU 31 - HA VAL 4 10.02 +/- 0.74 0.018% * 0.0448% (0.22 0.02 0.02) = 0.000% QD1 ILE 48 - HA VAL 4 13.43 +/- 0.35 0.003% * 0.0675% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 16.62 +/- 0.21 0.001% * 0.0335% (0.16 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 259 (1.69, 1.69, 35.72 ppm): 1 diagonal assignment: * HB VAL 4 - HB VAL 4 (0.20) kept Peak 262 (0.70, 1.69, 35.72 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 4.31, residual support = 90.8: O T QG2 VAL 4 - HB VAL 4 2.13 +/- 0.01 99.966% * 98.0851% (0.44 4.31 90.76) = 100.000% kept QG2 VAL 73 - HB VAL 4 8.29 +/- 0.29 0.030% * 0.4608% (0.44 0.02 0.02) = 0.000% QD1 ILE 79 - HB VAL 4 11.57 +/- 0.26 0.004% * 0.4557% (0.44 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 4 19.46 +/- 0.31 0.000% * 0.3883% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.89 +/- 0.17 0.000% * 0.1545% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 4 20.24 +/- 0.42 0.000% * 0.4557% (0.44 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 264 (0.63, 1.69, 35.72 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 4.64, residual support = 90.8: O T QG1 VAL 4 - HB VAL 4 2.14 +/- 0.01 99.656% * 99.2939% (0.45 4.64 90.76) = 99.999% kept QB ALA 24 - HB VAL 4 5.60 +/- 0.36 0.337% * 0.3849% (0.40 0.02 33.75) = 0.001% QD1 LEU 31 - HB VAL 4 11.28 +/- 0.76 0.005% * 0.0955% (0.10 0.02 0.02) = 0.000% QD1 ILE 48 - HB VAL 4 14.55 +/- 0.40 0.001% * 0.1464% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.89 +/- 0.17 0.000% * 0.0793% (0.08 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 265 (4.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.401, support = 4.49, residual support = 90.8: O T HA VAL 4 - HB VAL 4 2.86 +/- 0.30 99.921% * 98.0549% (0.40 4.49 90.76) = 100.000% kept HB2 SER 67 - HB VAL 4 11.33 +/- 0.85 0.026% * 0.4702% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 4 10.79 +/- 0.33 0.037% * 0.1215% (0.11 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 4 18.72 +/- 1.06 0.001% * 0.3724% (0.34 0.02 0.02) = 0.000% HA ASP- 30 - HB VAL 4 15.34 +/- 1.02 0.004% * 0.0964% (0.09 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 4 16.69 +/- 0.93 0.003% * 0.1504% (0.14 0.02 0.02) = 0.000% HA ASP- 70 - HB VAL 4 15.11 +/- 0.46 0.005% * 0.0752% (0.07 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 4 18.05 +/- 0.88 0.002% * 0.1829% (0.17 0.02 0.02) = 0.000% HA LYS+ 58 - HB VAL 4 20.61 +/- 0.34 0.001% * 0.2759% (0.25 0.02 0.02) = 0.000% HA ARG+ 110 - HB VAL 4 42.51 +/-11.17 0.000% * 0.2003% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.63, 0.63, 62.90 ppm): 1 diagonal assignment: * QG1 VAL 4 - QG1 VAL 4 (1.00) kept Peak 267 (1.69, 0.63, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.64, residual support = 90.8: O T HB VAL 4 - QG1 VAL 4 2.14 +/- 0.01 99.997% * 98.3054% (0.61 4.64 90.76) = 100.000% kept HG LEU 37 - QG1 VAL 4 13.56 +/- 0.68 0.002% * 0.1943% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 33 - QG1 VAL 4 13.78 +/- 0.58 0.001% * 0.1556% (0.22 0.02 0.02) = 0.000% QD LYS+ 109 - QG1 VAL 4 29.23 +/- 7.90 0.000% * 0.4522% (0.65 0.02 0.02) = 0.000% QB LYS+ 92 - QG1 VAL 4 20.61 +/- 1.09 0.000% * 0.3678% (0.53 0.02 0.02) = 0.000% QB LYS+ 119 - QG1 VAL 4 45.37 +/-13.98 0.000% * 0.2623% (0.38 0.02 0.02) = 0.000% QB LYS+ 120 - QG1 VAL 4 47.52 +/-14.33 0.000% * 0.2623% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 268 (0.70, 0.63, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 90.8: O T QG2 VAL 4 - QG1 VAL 4 2.09 +/- 0.02 99.826% * 98.3086% (0.97 4.95 90.76) = 99.999% kept QG2 VAL 73 - QG1 VAL 4 6.19 +/- 0.24 0.152% * 0.4036% (0.98 0.02 0.02) = 0.001% QD1 ILE 79 - QG1 VAL 4 8.71 +/- 0.23 0.019% * 0.3974% (0.97 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 4 15.05 +/- 0.24 0.001% * 0.3572% (0.87 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 4 13.09 +/- 0.19 0.002% * 0.1358% (0.33 0.02 0.02) = 0.000% QD1 LEU 57 - QG1 VAL 4 16.16 +/- 0.28 0.000% * 0.3974% (0.97 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 269 (4.36, 0.63, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 90.8: O T HA VAL 4 - QG1 VAL 4 2.36 +/- 0.18 99.906% * 98.2389% (0.87 5.17 90.76) = 100.000% kept HB2 SER 67 - QG1 VAL 4 9.09 +/- 0.29 0.034% * 0.4291% (0.98 0.02 0.02) = 0.000% HA LYS+ 69 - QG1 VAL 4 9.04 +/- 0.18 0.037% * 0.1217% (0.28 0.02 0.02) = 0.000% HA ASP- 30 - QG1 VAL 4 11.27 +/- 0.24 0.009% * 0.0767% (0.18 0.02 0.02) = 0.000% HA ALA 65 - QG1 VAL 4 14.65 +/- 0.14 0.002% * 0.3505% (0.80 0.02 0.02) = 0.000% HA ASN 29 - QG1 VAL 4 13.62 +/- 0.16 0.003% * 0.1800% (0.41 0.02 0.02) = 0.000% HA LYS+ 66 - QG1 VAL 4 13.31 +/- 0.12 0.003% * 0.1493% (0.34 0.02 0.02) = 0.000% HA ASP- 70 - QG1 VAL 4 12.55 +/- 0.14 0.005% * 0.0592% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - QG1 VAL 4 16.66 +/- 0.38 0.001% * 0.2303% (0.53 0.02 0.02) = 0.000% HA ARG+ 110 - QG1 VAL 4 34.34 +/- 9.07 0.000% * 0.1643% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 270 (0.71, 0.71, 61.60 ppm): 1 diagonal assignment: * QG2 VAL 4 - QG2 VAL 4 (1.00) kept Peak 271 (0.64, 0.71, 61.60 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 90.8: O T QG1 VAL 4 - QG2 VAL 4 2.09 +/- 0.02 99.248% * 99.2432% (0.97 4.95 90.76) = 99.998% kept QB ALA 24 - QG2 VAL 4 4.73 +/- 0.07 0.741% * 0.3018% (0.73 0.02 33.75) = 0.002% QD1 LEU 31 - QG2 VAL 4 10.13 +/- 0.58 0.008% * 0.1560% (0.38 0.02 0.02) = 0.000% QD1 ILE 48 - QG2 VAL 4 12.86 +/- 0.36 0.002% * 0.2187% (0.53 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 4 15.22 +/- 0.20 0.001% * 0.0802% (0.19 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.69, 0.71, 61.60 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.31, residual support = 90.8: O T HB VAL 4 - QG2 VAL 4 2.13 +/- 0.01 99.998% * 98.1770% (0.61 4.31 90.76) = 100.000% kept HG LEU 37 - QG2 VAL 4 15.67 +/- 0.69 0.001% * 0.2091% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 33 - QG2 VAL 4 15.47 +/- 0.61 0.001% * 0.1674% (0.22 0.02 0.02) = 0.000% QD LYS+ 109 - QG2 VAL 4 29.75 +/- 7.96 0.000% * 0.4865% (0.65 0.02 0.02) = 0.000% QB LYS+ 119 - QG2 VAL 4 45.39 +/-14.62 0.000% * 0.2822% (0.38 0.02 0.02) = 0.000% QB LYS+ 92 - QG2 VAL 4 22.33 +/- 1.11 0.000% * 0.3956% (0.53 0.02 0.02) = 0.000% QB LYS+ 120 - QG2 VAL 4 47.50 +/-14.95 0.000% * 0.2822% (0.38 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.36, 0.71, 61.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.8, residual support = 90.8: O T HA VAL 4 - QG2 VAL 4 2.64 +/- 0.24 99.858% * 98.2417% (0.92 4.80 90.76) = 100.000% kept HB2 SER 67 - QG2 VAL 4 9.32 +/- 0.28 0.057% * 0.4193% (0.95 0.02 0.02) = 0.000% HA LYS+ 69 - QG2 VAL 4 9.50 +/- 0.19 0.055% * 0.0987% (0.22 0.02 0.02) = 0.000% HA ALA 65 - QG2 VAL 4 15.58 +/- 0.18 0.003% * 0.3219% (0.73 0.02 0.02) = 0.000% HA ASP- 30 - QG2 VAL 4 12.81 +/- 0.33 0.008% * 0.0987% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 VAL 4 13.84 +/- 0.16 0.005% * 0.1232% (0.28 0.02 0.02) = 0.000% HA ASP- 70 - QG2 VAL 4 12.91 +/- 0.13 0.008% * 0.0776% (0.18 0.02 0.02) = 0.000% HA ASN 29 - QG2 VAL 4 15.34 +/- 0.23 0.003% * 0.1512% (0.34 0.02 0.02) = 0.000% HA LYS+ 58 - QG2 VAL 4 18.45 +/- 0.40 0.001% * 0.2689% (0.61 0.02 0.02) = 0.000% HA ARG+ 110 - QG2 VAL 4 34.83 +/- 9.29 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 274 (3.88, 3.88, 22.78 ppm): 2 diagonal assignments: * HA VAL 38 - HA VAL 38 (0.64) kept HB3 SER 45 - HB3 SER 45 (0.23) kept Peak 275 (2.06, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 4.68, residual support = 121.4: O T HB VAL 38 - HA VAL 38 2.90 +/- 0.07 99.067% * 97.5158% (0.72 4.68 121.37) = 99.999% kept QB MET 18 - HA VAL 38 6.77 +/- 0.39 0.651% * 0.0919% (0.16 0.02 0.02) = 0.001% HB VAL 43 - HA VAL 38 10.73 +/- 1.18 0.049% * 0.2082% (0.36 0.02 0.02) = 0.000% HB VAL 43 - HB3 SER 45 8.64 +/- 0.40 0.148% * 0.0646% (0.11 0.02 16.54) = 0.000% HB2 LEU 31 - HA VAL 38 12.95 +/- 0.31 0.013% * 0.4164% (0.72 0.02 0.02) = 0.000% T HB VAL 38 - HB3 SER 45 13.47 +/- 0.65 0.010% * 0.1292% (0.22 0.02 0.02) = 0.000% QG MET 96 - HB3 SER 45 13.47 +/- 2.29 0.024% * 0.0541% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 SER 45 14.25 +/- 0.54 0.007% * 0.1292% (0.22 0.02 0.02) = 0.000% T HB VAL 97 - HB3 SER 45 13.83 +/- 2.88 0.020% * 0.0445% (0.08 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 38 17.67 +/- 0.47 0.002% * 0.2629% (0.45 0.02 0.02) = 0.000% HG3 GLN 49 - HB3 SER 45 15.26 +/- 0.76 0.005% * 0.0816% (0.14 0.02 0.02) = 0.000% QG MET 96 - HA VAL 38 20.87 +/- 1.79 0.001% * 0.1743% (0.30 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 38 24.95 +/- 0.56 0.000% * 0.4286% (0.74 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 38 22.34 +/- 2.63 0.001% * 0.1433% (0.25 0.02 0.02) = 0.000% QB MET 18 - HB3 SER 45 16.73 +/- 0.56 0.003% * 0.0285% (0.05 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 SER 45 25.22 +/- 0.60 0.000% * 0.1330% (0.23 0.02 0.02) = 0.000% HB VAL 114 - HA VAL 38 45.37 +/-12.98 0.000% * 0.0716% (0.12 0.02 0.02) = 0.000% HB VAL 114 - HB3 SER 45 48.96 +/- 8.30 0.000% * 0.0222% (0.04 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.00, 3.88, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 4.34, residual support = 121.1: O T QG1 VAL 38 - HA VAL 38 2.15 +/- 0.04 96.791% * 90.8106% (0.80 4.35 121.37) = 99.761% kept T QG2 THR 41 - HB3 SER 45 4.27 +/- 0.73 3.040% * 6.9215% (0.08 3.13 7.08) = 0.239% QG2 THR 41 - HA VAL 38 7.32 +/- 0.17 0.062% * 0.1423% (0.27 0.02 0.02) = 0.000% T QG1 VAL 43 - HA VAL 38 8.90 +/- 0.56 0.021% * 0.4090% (0.78 0.02 0.02) = 0.000% T QG1 VAL 43 - HB3 SER 45 7.34 +/- 0.38 0.064% * 0.1269% (0.24 0.02 16.54) = 0.000% T QG2 THR 10 - HA VAL 38 10.38 +/- 0.33 0.008% * 0.4167% (0.80 0.02 0.02) = 0.000% T QG2 THR 62 - HB3 SER 45 10.15 +/- 0.77 0.010% * 0.0940% (0.18 0.02 0.02) = 0.000% T QG1 VAL 38 - HB3 SER 45 13.11 +/- 0.59 0.002% * 0.1295% (0.25 0.02 0.02) = 0.000% T QG2 THR 62 - HA VAL 38 15.91 +/- 0.78 0.001% * 0.3030% (0.58 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.95 +/- 0.54 0.001% * 0.1293% (0.25 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 38 24.86 +/- 8.47 0.000% * 0.3947% (0.76 0.02 0.02) = 0.000% T QG2 THR 106 - HB3 SER 45 25.15 +/- 6.52 0.000% * 0.1225% (0.24 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.89, 3.88, 22.78 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 4.84, residual support = 121.4: O T QG2 VAL 38 - HA VAL 38 2.84 +/- 0.16 95.116% * 98.0372% (0.80 4.84 121.37) = 99.993% kept T QG1 VAL 39 - HA VAL 38 4.79 +/- 0.19 4.272% * 0.1519% (0.30 0.02 71.61) = 0.007% T QG1 VAL 39 - HB3 SER 45 7.96 +/- 1.19 0.412% * 0.0471% (0.09 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 10.38 +/- 0.33 0.042% * 0.3387% (0.67 0.02 0.02) = 0.000% T QG1 VAL 97 - HB3 SER 45 11.56 +/- 2.77 0.089% * 0.0471% (0.09 0.02 0.02) = 0.000% T QG2 VAL 38 - HB3 SER 45 11.34 +/- 0.82 0.029% * 0.1256% (0.25 0.02 0.02) = 0.000% T QD1 LEU 7 - HA VAL 38 12.11 +/- 0.32 0.017% * 0.1664% (0.33 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.95 +/- 0.54 0.007% * 0.1051% (0.21 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.87 +/- 0.31 0.005% * 0.1519% (0.30 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 38 18.71 +/- 2.11 0.002% * 0.1519% (0.30 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 38 16.65 +/- 0.31 0.002% * 0.0901% (0.18 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.81 +/- 0.24 0.003% * 0.0471% (0.09 0.02 0.02) = 0.000% T QD1 LEU 7 - HB3 SER 45 16.98 +/- 0.66 0.002% * 0.0516% (0.10 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 SER 45 17.72 +/- 0.17 0.002% * 0.0280% (0.06 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 38.58 +/-10.84 0.000% * 0.3511% (0.69 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 41.57 +/- 6.94 0.000% * 0.1090% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 279 (3.87, 3.87, 63.22 ppm): 1 diagonal assignment: * HA VAL 39 - HA VAL 39 (0.83) kept Peak 281 (0.84, 3.87, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.804, support = 4.4, residual support = 86.5: O T QG2 VAL 39 - HA VAL 39 2.33 +/- 0.08 98.746% * 96.3873% (0.80 4.40 86.45) = 99.995% kept QG2 ILE 9 - HA VAL 39 5.27 +/- 0.24 0.781% * 0.4280% (0.78 0.02 0.02) = 0.004% QD2 LEU 37 - HA VAL 39 6.35 +/- 0.40 0.272% * 0.2257% (0.41 0.02 24.36) = 0.001% QD1 ILE 9 - HA VAL 39 8.19 +/- 0.19 0.054% * 0.3873% (0.71 0.02 0.02) = 0.000% T QG2 VAL 84 - HA VAL 39 8.52 +/- 0.28 0.043% * 0.4626% (0.85 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 39 8.71 +/- 0.27 0.038% * 0.4595% (0.84 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 39 8.44 +/- 0.27 0.045% * 0.3245% (0.59 0.02 0.02) = 0.000% T QG1 VAL 84 - HA VAL 39 10.15 +/- 0.49 0.015% * 0.4158% (0.76 0.02 0.02) = 0.000% T QD1 LEU 68 - HA VAL 39 14.69 +/- 0.28 0.002% * 0.2625% (0.48 0.02 0.02) = 0.000% QD2 LEU 61 - HA VAL 39 14.53 +/- 1.21 0.002% * 0.1156% (0.21 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 39 16.11 +/- 0.27 0.001% * 0.1032% (0.19 0.02 0.02) = 0.000% T HG LEU 71 - HA VAL 39 21.24 +/- 0.31 0.000% * 0.4280% (0.78 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 282 (0.92, 3.87, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.745, support = 4.51, residual support = 85.0: O T QG1 VAL 39 - HA VAL 39 2.65 +/- 0.37 70.688% * 78.3417% (0.80 4.47 86.45) = 90.391% kept T QG2 VAL 38 - HA VAL 39 3.12 +/- 0.17 29.147% * 20.1966% (0.19 4.89 71.61) = 9.608% kept QD1 LEU 37 - HA VAL 39 8.14 +/- 0.18 0.087% * 0.3215% (0.74 0.02 24.36) = 0.000% T QG2 THR 10 - HA VAL 39 8.44 +/- 0.27 0.074% * 0.3315% (0.76 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 39 14.67 +/- 0.25 0.003% * 0.3506% (0.80 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 39 17.99 +/- 2.21 0.001% * 0.3506% (0.80 0.02 0.02) = 0.000% HG LEU 57 - HA VAL 39 18.84 +/- 0.51 0.001% * 0.0502% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA VAL 39 24.80 +/- 0.44 0.000% * 0.0572% (0.13 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 283 (1.87, 3.87, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.617, support = 4.99, residual support = 86.5: O T HB VAL 39 - HA VAL 39 2.85 +/- 0.27 99.366% * 96.4105% (0.62 4.99 86.45) = 99.998% kept HB VAL 82 - HA VAL 39 7.29 +/- 0.75 0.469% * 0.2592% (0.41 0.02 7.17) = 0.001% QB LYS+ 32 - HA VAL 39 8.87 +/- 0.28 0.127% * 0.2592% (0.41 0.02 0.02) = 0.000% QB GLU- 89 - HA VAL 39 11.85 +/- 0.58 0.021% * 0.3445% (0.55 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 39 15.06 +/- 0.62 0.005% * 0.5313% (0.85 0.02 0.02) = 0.000% T HG3 PRO 17 - HA VAL 39 14.53 +/- 0.37 0.006% * 0.2801% (0.45 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 39 19.88 +/- 2.04 0.001% * 0.4619% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 39 20.34 +/- 0.45 0.001% * 0.4619% (0.74 0.02 0.02) = 0.000% QB GLU- 101 - HA VAL 39 21.14 +/- 3.89 0.001% * 0.2592% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 39 25.33 +/- 0.39 0.000% * 0.5325% (0.85 0.02 0.02) = 0.000% HG3 GLU- 3 - HA VAL 39 25.16 +/- 0.26 0.000% * 0.1998% (0.32 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 284 (2.06, 2.06, 33.13 ppm): 2 diagonal assignments: * HB VAL 38 - HB VAL 38 (0.79) kept HB VAL 97 - HB VAL 97 (0.04) kept Peak 285 (1.87, 1.87, 33.13 ppm): 1 diagonal assignment: * HB VAL 39 - HB VAL 39 (0.36) kept Peak 286 (0.84, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.468, support = 4.77, residual support = 86.5: O T QG2 VAL 39 - HB VAL 39 2.11 +/- 0.02 99.198% * 96.6584% (0.47 4.77 86.45) = 99.997% kept QG2 ILE 9 - HB VAL 39 5.61 +/- 0.64 0.396% * 0.3959% (0.46 0.02 0.02) = 0.002% QG2 VAL 84 - HB VAL 39 6.72 +/- 0.27 0.099% * 0.4279% (0.49 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 39 6.15 +/- 0.34 0.173% * 0.2087% (0.24 0.02 24.36) = 0.000% QG2 ILE 79 - HB VAL 39 7.82 +/- 0.49 0.042% * 0.4251% (0.49 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 39 7.95 +/- 0.54 0.039% * 0.3582% (0.41 0.02 0.02) = 0.000% QG1 VAL 84 - HB VAL 39 8.37 +/- 0.58 0.028% * 0.3846% (0.44 0.02 0.02) = 0.000% T QG2 THR 10 - HB VAL 39 8.84 +/- 0.78 0.022% * 0.3001% (0.35 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 39 13.52 +/- 0.40 0.001% * 0.2428% (0.28 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 39 13.06 +/- 1.16 0.002% * 0.1069% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 39 15.12 +/- 0.43 0.001% * 0.0955% (0.11 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 39 19.21 +/- 0.39 0.000% * 0.3959% (0.46 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 287 (0.92, 1.87, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.468, support = 5.04, residual support = 86.4: O T QG1 VAL 39 - HB VAL 39 2.12 +/- 0.02 93.889% * 98.2810% (0.47 5.04 86.45) = 99.994% kept QG2 VAL 38 - HB VAL 39 3.77 +/- 0.69 6.053% * 0.0919% (0.11 0.02 71.61) = 0.006% QD1 LEU 37 - HB VAL 39 7.98 +/- 0.25 0.034% * 0.3579% (0.43 0.02 24.36) = 0.000% T QG2 THR 10 - HB VAL 39 8.84 +/- 0.78 0.021% * 0.3690% (0.44 0.02 0.02) = 0.000% QG1 VAL 73 - HB VAL 39 13.40 +/- 0.43 0.002% * 0.3903% (0.47 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 39 15.78 +/- 2.27 0.001% * 0.3903% (0.47 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 39 17.86 +/- 0.79 0.000% * 0.0558% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 39 23.80 +/- 0.64 0.000% * 0.0637% (0.08 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.01, 2.06, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 3.67, residual support = 121.4: O T QG1 VAL 38 - HB VAL 38 2.13 +/- 0.01 99.791% * 97.2218% (0.79 3.67 121.37) = 99.999% kept T QG1 VAL 43 - HB VAL 38 7.69 +/- 0.71 0.054% * 0.4992% (0.74 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 38 6.74 +/- 0.18 0.102% * 0.1349% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 38 9.28 +/- 0.34 0.015% * 0.5404% (0.81 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 97 10.17 +/- 2.24 0.022% * 0.1142% (0.17 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 97 10.70 +/- 1.37 0.011% * 0.1033% (0.15 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 38 13.86 +/- 0.78 0.001% * 0.4517% (0.67 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 38 25.33 +/- 7.78 0.000% * 0.5360% (0.80 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 97 13.62 +/- 2.16 0.003% * 0.0309% (0.05 0.02 0.02) = 0.000% T QG1 VAL 38 - HB VAL 97 18.73 +/- 2.22 0.000% * 0.1213% (0.18 0.02 0.02) = 0.000% T QG2 THR 10 - HB VAL 97 20.44 +/- 1.92 0.000% * 0.1236% (0.18 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 97 24.55 +/- 2.46 0.000% * 0.1226% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 289 (3.89, 2.06, 33.13 ppm): 24 chemical-shift based assignments, quality = 0.799, support = 4.68, residual support = 121.4: O T HA VAL 38 - HB VAL 38 2.90 +/- 0.07 93.089% * 97.4054% (0.80 4.68 121.37) = 99.993% kept HA VAL 39 - HB VAL 38 5.07 +/- 0.20 3.464% * 0.1167% (0.22 0.02 71.61) = 0.004% HA LYS+ 33 - HB VAL 38 7.84 +/- 0.17 0.243% * 0.4197% (0.81 0.02 0.02) = 0.001% QB SER 95 - HB VAL 97 6.08 +/- 1.22 2.624% * 0.0214% (0.04 0.02 0.14) = 0.001% HB3 SER 27 - HB VAL 97 10.68 +/- 2.89 0.377% * 0.0505% (0.10 0.02 0.02) = 0.000% HB THR 41 - HB VAL 38 8.91 +/- 0.24 0.113% * 0.0934% (0.18 0.02 0.02) = 0.000% T HB3 SER 45 - HB VAL 38 13.47 +/- 0.65 0.010% * 0.2715% (0.52 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 97 13.52 +/- 2.63 0.018% * 0.0960% (0.18 0.02 0.02) = 0.000% T HB3 SER 45 - HB VAL 97 13.83 +/- 2.88 0.019% * 0.0621% (0.12 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 38 15.07 +/- 0.19 0.005% * 0.2208% (0.42 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 38 16.64 +/- 0.27 0.003% * 0.2715% (0.52 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 38 13.14 +/- 0.15 0.011% * 0.0648% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 97 16.35 +/- 3.02 0.008% * 0.0505% (0.10 0.02 0.02) = 0.000% QB SER 95 - HB VAL 38 15.82 +/- 0.64 0.004% * 0.0934% (0.18 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 97 16.66 +/- 2.50 0.004% * 0.0621% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 38 20.15 +/- 0.31 0.001% * 0.2208% (0.42 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 38 18.46 +/- 0.42 0.001% * 0.0735% (0.14 0.02 0.02) = 0.000% T HA VAL 38 - HB VAL 97 22.34 +/- 2.63 0.001% * 0.0952% (0.18 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 38 33.22 +/- 9.58 0.000% * 0.1881% (0.36 0.02 0.02) = 0.000% HB THR 41 - HB VAL 97 18.57 +/- 2.62 0.002% * 0.0214% (0.04 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 97 18.62 +/- 2.92 0.002% * 0.0148% (0.03 0.02 0.02) = 0.000% HA VAL 39 - HB VAL 97 21.41 +/- 2.64 0.001% * 0.0267% (0.05 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 97 28.31 +/- 2.43 0.000% * 0.0168% (0.03 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 97 33.59 +/- 2.53 0.000% * 0.0430% (0.08 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 290 (3.87, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 4.81, residual support = 82.4: O T HA VAL 39 - HB VAL 39 2.85 +/- 0.27 83.930% * 58.9210% (0.49 4.99 86.45) = 89.474% kept HB THR 41 - HB VAL 39 4.18 +/- 0.60 14.622% * 39.7817% (0.50 3.34 48.13) = 10.524% kept HA VAL 38 - HB VAL 39 5.84 +/- 0.11 1.160% * 0.0418% (0.09 0.02 71.61) = 0.001% HB3 SER 45 - HB VAL 39 9.10 +/- 0.74 0.102% * 0.1731% (0.36 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 39 8.35 +/- 0.53 0.167% * 0.0531% (0.11 0.02 0.02) = 0.000% QB SER 95 - HB VAL 39 14.76 +/- 0.76 0.005% * 0.2384% (0.50 0.02 0.02) = 0.000% QB SER 103 - HB VAL 39 20.84 +/- 5.97 0.005% * 0.0736% (0.15 0.02 0.02) = 0.000% HD2 PRO 17 - HB VAL 39 15.44 +/- 0.89 0.003% * 0.0895% (0.19 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 39 18.11 +/- 0.39 0.001% * 0.1731% (0.36 0.02 0.02) = 0.000% HA1 GLY 64 - HB VAL 39 15.01 +/- 0.29 0.004% * 0.0418% (0.09 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 39 21.92 +/- 0.27 0.000% * 0.1991% (0.41 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 39 33.84 +/- 9.31 0.000% * 0.2138% (0.44 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 295 (0.89, 0.89, 62.90 ppm): 2 diagonal assignments: * QG2 VAL 38 - QG2 VAL 38 (0.93) kept QG1 VAL 97 - QG1 VAL 97 (0.02) kept Peak 296 (1.00, 1.00, 63.22 ppm): 3 diagonal assignments: * QG1 VAL 38 - QG1 VAL 38 (1.00) kept QG2 THR 106 - QG2 THR 106 (0.85) kept QG2 THR 62 - QG2 THR 62 (0.47) kept Peak 297 (2.06, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.921, support = 3.67, residual support = 121.4: O T HB VAL 38 - QG1 VAL 38 2.13 +/- 0.01 96.807% * 93.6645% (0.92 3.67 121.37) = 99.996% kept T QB MET 18 - QG1 VAL 38 3.99 +/- 0.40 2.900% * 0.0969% (0.17 0.02 0.02) = 0.003% HG3 GLN 49 - QG2 THR 62 6.20 +/- 0.62 0.199% * 0.2004% (0.36 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 THR 62 8.58 +/- 0.55 0.025% * 0.3516% (0.63 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 38 9.70 +/- 0.42 0.011% * 0.5107% (0.92 0.02 0.02) = 0.000% T HB VAL 43 - QG1 VAL 38 9.32 +/- 1.10 0.018% * 0.2693% (0.49 0.02 0.02) = 0.000% T HB VAL 43 - QG2 THR 62 10.51 +/- 1.17 0.009% * 0.1854% (0.33 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 62 9.88 +/- 0.92 0.012% * 0.1299% (0.23 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 62 10.70 +/- 1.37 0.010% * 0.1059% (0.19 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 62 13.47 +/- 0.30 0.002% * 0.3603% (0.65 0.02 0.02) = 0.000% T HB VAL 38 - QG2 THR 62 13.86 +/- 0.78 0.001% * 0.3516% (0.63 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 38 13.99 +/- 0.51 0.001% * 0.2911% (0.52 0.02 0.02) = 0.000% T HB VAL 38 - QG2 THR 106 25.33 +/- 7.78 0.000% * 0.4725% (0.85 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 38 19.51 +/- 0.55 0.000% * 0.5234% (0.94 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 62 14.19 +/- 0.61 0.001% * 0.0667% (0.12 0.02 0.02) = 0.000% QG MET 96 - QG1 VAL 38 17.42 +/- 1.56 0.000% * 0.1887% (0.34 0.02 0.02) = 0.000% T HB VAL 43 - QG2 THR 106 22.88 +/- 5.39 0.000% * 0.2491% (0.45 0.02 0.02) = 0.000% T HB VAL 97 - QG1 VAL 38 18.73 +/- 2.22 0.000% * 0.1538% (0.28 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 THR 106 26.91 +/- 5.25 0.000% * 0.4725% (0.85 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 106 18.30 +/- 1.66 0.000% * 0.0693% (0.12 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 106 23.31 +/- 2.00 0.000% * 0.1746% (0.31 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 106 26.45 +/- 7.43 0.000% * 0.0896% (0.16 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 106 24.55 +/- 2.46 0.000% * 0.1423% (0.26 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 THR 106 33.48 +/- 6.08 0.000% * 0.2693% (0.49 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 38 38.22 +/-11.10 0.000% * 0.0749% (0.14 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 106 40.46 +/- 6.18 0.000% * 0.4842% (0.87 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 62 45.50 +/- 7.23 0.000% * 0.0515% (0.09 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 298 (3.89, 1.00, 63.22 ppm): 36 chemical-shift based assignments, quality = 0.989, support = 4.35, residual support = 121.4: O T HA VAL 38 - QG1 VAL 38 2.15 +/- 0.04 97.331% * 93.7961% (0.99 4.35 121.37) = 99.995% kept HA1 GLY 108 - QG2 THR 106 4.79 +/- 0.87 1.741% * 0.1804% (0.41 0.02 0.02) = 0.003% HA VAL 39 - QG1 VAL 38 5.19 +/- 0.18 0.500% * 0.1209% (0.28 0.02 71.61) = 0.001% QB SER 95 - QG2 THR 62 5.62 +/- 0.26 0.319% * 0.0666% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 38 8.07 +/- 0.44 0.038% * 0.4348% (1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 62 9.91 +/- 0.20 0.010% * 0.1936% (0.44 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 62 10.15 +/- 0.77 0.010% * 0.1936% (0.44 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 38 8.97 +/- 0.14 0.018% * 0.0968% (0.22 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 62 10.37 +/- 0.45 0.008% * 0.1575% (0.36 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 62 11.78 +/- 0.68 0.004% * 0.2993% (0.69 0.02 0.02) = 0.000% T HB3 SER 45 - QG1 VAL 38 13.11 +/- 0.59 0.002% * 0.2813% (0.65 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 38 11.28 +/- 0.36 0.005% * 0.0671% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 38 13.84 +/- 0.44 0.001% * 0.2288% (0.52 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 62 13.18 +/- 0.15 0.002% * 0.1575% (0.36 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 38 14.75 +/- 0.35 0.001% * 0.2813% (0.65 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 62 15.91 +/- 0.78 0.001% * 0.2967% (0.68 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 62 12.79 +/- 0.92 0.002% * 0.0666% (0.15 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 106 24.86 +/- 8.47 0.000% * 0.3987% (0.91 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 106 22.63 +/- 5.60 0.000% * 0.4023% (0.92 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 62 13.95 +/- 0.82 0.001% * 0.0832% (0.19 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 38 14.73 +/- 0.57 0.001% * 0.0968% (0.22 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 38 17.65 +/- 0.44 0.000% * 0.2288% (0.52 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 106 24.90 +/- 8.26 0.001% * 0.0896% (0.21 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 38 15.09 +/- 0.45 0.001% * 0.0761% (0.17 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 106 25.15 +/- 6.52 0.000% * 0.2602% (0.60 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 62 14.25 +/- 0.50 0.001% * 0.0462% (0.11 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 106 26.14 +/- 8.54 0.000% * 0.1118% (0.26 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 38 27.82 +/- 8.45 0.000% * 0.1949% (0.45 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 62 16.60 +/- 0.21 0.000% * 0.0524% (0.12 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 106 25.68 +/- 4.00 0.000% * 0.2116% (0.49 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 106 27.22 +/- 6.08 0.000% * 0.0621% (0.14 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 106 30.03 +/- 4.93 0.000% * 0.2116% (0.49 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 106 24.43 +/- 2.80 0.000% * 0.0896% (0.21 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 106 30.89 +/- 4.97 0.000% * 0.2602% (0.60 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 62 34.09 +/- 4.41 0.000% * 0.1342% (0.31 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 106 36.82 +/- 6.99 0.000% * 0.0705% (0.16 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 299 (0.89, 1.00, 63.22 ppm): 24 chemical-shift based assignments, quality = 0.978, support = 3.72, residual support = 121.4: O T QG2 VAL 38 - QG1 VAL 38 2.06 +/- 0.06 98.877% * 94.3952% (0.98 3.72 121.37) = 99.997% kept QG1 VAL 39 - QG1 VAL 38 4.61 +/- 0.39 0.901% * 0.2523% (0.49 0.02 71.61) = 0.002% T QG2 THR 10 - QG1 VAL 38 7.98 +/- 0.43 0.032% * 0.4376% (0.84 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 62 7.10 +/- 0.24 0.062% * 0.1737% (0.33 0.02 0.02) = 0.000% T QG1 VAL 97 - QG2 THR 62 9.70 +/- 1.49 0.041% * 0.1737% (0.33 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 38 8.42 +/- 0.28 0.022% * 0.1600% (0.31 0.02 0.02) = 0.000% T QG2 THR 10 - QG2 THR 62 10.31 +/- 0.50 0.007% * 0.3012% (0.58 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 62 9.66 +/- 0.67 0.010% * 0.1737% (0.33 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 62 8.07 +/- 0.21 0.029% * 0.0551% (0.11 0.02 0.02) = 0.000% T QG2 VAL 38 - QG2 THR 62 11.51 +/- 0.64 0.004% * 0.3498% (0.67 0.02 0.02) = 0.000% QG1 VAL 73 - QG1 VAL 38 11.12 +/- 0.33 0.004% * 0.2523% (0.49 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 62 10.39 +/- 0.73 0.007% * 0.1102% (0.21 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 106 15.78 +/- 1.66 0.001% * 0.3665% (0.71 0.02 0.02) = 0.000% T QG2 VAL 38 - QG2 THR 106 22.19 +/- 6.78 0.000% * 0.4701% (0.90 0.02 0.02) = 0.000% T QG1 VAL 97 - QG1 VAL 38 15.75 +/- 1.74 0.001% * 0.2523% (0.49 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 38 12.55 +/- 0.32 0.002% * 0.0800% (0.15 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 106 21.73 +/- 6.46 0.001% * 0.2335% (0.45 0.02 0.02) = 0.000% T QG1 VAL 97 - QG2 THR 106 19.54 +/- 2.18 0.000% * 0.2335% (0.45 0.02 0.02) = 0.000% T QG2 THR 10 - QG2 THR 106 27.39 +/- 6.55 0.000% * 0.4048% (0.78 0.02 0.02) = 0.000% QG1 VAL 114 - QG1 VAL 38 32.50 +/- 9.28 0.000% * 0.3962% (0.76 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 106 25.40 +/- 5.32 0.000% * 0.1480% (0.28 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 106 26.50 +/- 4.48 0.000% * 0.2335% (0.45 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 106 28.84 +/- 4.76 0.000% * 0.0740% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 62 38.58 +/- 6.15 0.000% * 0.2727% (0.52 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 300 (3.89, 0.89, 62.90 ppm): 24 chemical-shift based assignments, quality = 0.857, support = 4.85, residual support = 114.2: O T HA VAL 38 - QG2 VAL 38 2.84 +/- 0.16 60.993% * 76.6788% (0.96 4.84 121.37) = 85.604% kept T HA VAL 39 - QG2 VAL 38 3.12 +/- 0.17 36.188% * 21.7322% (0.27 4.89 71.61) = 14.395% kept HA LYS+ 33 - QG2 VAL 38 8.09 +/- 0.26 0.115% * 0.3194% (0.97 0.02 0.02) = 0.001% HB THR 41 - QG2 VAL 38 7.11 +/- 0.39 0.263% * 0.0711% (0.21 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 97 6.15 +/- 1.13 1.737% * 0.0049% (0.01 0.02 0.14) = 0.000% HB3 SER 27 - QG1 VAL 97 9.53 +/- 2.79 0.548% * 0.0117% (0.04 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 VAL 38 11.34 +/- 0.82 0.017% * 0.2066% (0.62 0.02 0.02) = 0.000% HB3 SER 27 - QG2 VAL 38 13.81 +/- 0.21 0.005% * 0.1680% (0.51 0.02 0.02) = 0.000% T HB3 SER 45 - QG1 VAL 97 11.56 +/- 2.77 0.053% * 0.0144% (0.04 0.02 0.02) = 0.000% HA LEU 68 - QG2 VAL 38 14.41 +/- 0.27 0.004% * 0.2066% (0.62 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 97 11.43 +/- 2.08 0.027% * 0.0222% (0.07 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 VAL 38 12.12 +/- 0.14 0.010% * 0.0493% (0.15 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 38 13.87 +/- 0.56 0.005% * 0.0711% (0.21 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 97 14.34 +/- 3.17 0.016% * 0.0117% (0.04 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 38 17.77 +/- 0.32 0.001% * 0.1680% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 VAL 38 14.89 +/- 0.35 0.003% * 0.0559% (0.17 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 97 14.73 +/- 2.50 0.006% * 0.0144% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 38 28.99 +/- 8.28 0.000% * 0.1432% (0.43 0.02 0.02) = 0.000% T HA VAL 38 - QG1 VAL 97 18.71 +/- 2.11 0.001% * 0.0220% (0.07 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 97 15.51 +/- 2.32 0.004% * 0.0049% (0.01 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 97 15.97 +/- 2.84 0.004% * 0.0034% (0.01 0.02 0.02) = 0.000% T HA VAL 39 - QG1 VAL 97 17.99 +/- 2.21 0.001% * 0.0062% (0.02 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 97 26.88 +/- 2.30 0.000% * 0.0100% (0.03 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 97 24.32 +/- 2.33 0.000% * 0.0039% (0.01 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 301 (2.06, 0.89, 62.90 ppm): 18 chemical-shift based assignments, quality = 0.879, support = 4.1, residual support = 119.8: O HB VAL 38 - QG2 VAL 38 2.13 +/- 0.01 49.169% * 96.6204% (0.89 4.15 121.37) = 98.671% kept O HB VAL 97 - QG1 VAL 97 2.13 +/- 0.01 48.997% * 1.3030% (0.02 2.67 38.63) = 1.326% QB MET 18 - QG2 VAL 38 3.99 +/- 0.35 1.322% * 0.0882% (0.17 0.02 0.02) = 0.002% QG MET 96 - QG1 VAL 97 5.15 +/- 0.69 0.478% * 0.0120% (0.02 0.02 4.58) = 0.000% HB2 LEU 31 - QG2 VAL 38 9.29 +/- 0.30 0.007% * 0.4651% (0.89 0.02 0.02) = 0.000% HB VAL 43 - QG2 VAL 38 8.74 +/- 0.98 0.013% * 0.2452% (0.47 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 12.04 +/- 0.51 0.002% * 0.2651% (0.51 0.02 0.02) = 0.000% HB VAL 43 - QG1 VAL 97 10.32 +/- 2.02 0.008% * 0.0171% (0.03 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 97 12.30 +/- 2.19 0.003% * 0.0324% (0.06 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 38 17.94 +/- 0.47 0.000% * 0.4766% (0.91 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 16.81 +/- 1.26 0.000% * 0.1719% (0.33 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 17.97 +/- 2.22 0.000% * 0.1401% (0.27 0.02 0.02) = 0.000% HB VAL 38 - QG1 VAL 97 17.17 +/- 2.12 0.000% * 0.0324% (0.06 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 16.93 +/- 2.09 0.000% * 0.0184% (0.04 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 97 24.22 +/- 1.88 0.000% * 0.0332% (0.06 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 19.20 +/- 1.92 0.000% * 0.0061% (0.01 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 39.53 +/-10.80 0.000% * 0.0682% (0.13 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 39.59 +/- 4.17 0.000% * 0.0047% (0.01 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.01, 0.89, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.72, residual support = 121.4: O T QG1 VAL 38 - QG2 VAL 38 2.06 +/- 0.06 99.441% * 97.6696% (0.95 3.72 121.37) = 99.999% kept T QG2 THR 10 - QG2 VAL 38 6.39 +/- 0.25 0.117% * 0.5360% (0.96 0.02 0.02) = 0.001% QG2 THR 41 - QG2 VAL 38 5.59 +/- 0.39 0.291% * 0.1338% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - QG2 VAL 38 7.52 +/- 0.65 0.052% * 0.4952% (0.89 0.02 0.02) = 0.000% T QG2 THR 62 - QG2 VAL 38 11.51 +/- 0.64 0.004% * 0.4480% (0.81 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 97 8.56 +/- 1.79 0.045% * 0.0344% (0.06 0.02 0.02) = 0.000% T QG2 THR 62 - QG1 VAL 97 9.70 +/- 1.49 0.041% * 0.0312% (0.06 0.02 0.02) = 0.000% T QG2 THR 106 - QG2 VAL 38 22.19 +/- 6.78 0.000% * 0.5316% (0.96 0.02 0.02) = 0.000% QG2 THR 41 - QG1 VAL 97 11.44 +/- 1.88 0.007% * 0.0093% (0.02 0.02 0.02) = 0.000% T QG1 VAL 38 - QG1 VAL 97 15.75 +/- 1.74 0.001% * 0.0366% (0.07 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 97 17.48 +/- 1.71 0.000% * 0.0373% (0.07 0.02 0.02) = 0.000% T QG2 THR 106 - QG1 VAL 97 19.54 +/- 2.18 0.000% * 0.0370% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 303 (0.92, 0.92, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 39 - QG1 VAL 39 (0.75) kept Peak 304 (0.84, 0.92, 23.10 ppm): 13 chemical-shift based assignments, quality = 0.858, support = 4.31, residual support = 86.4: O T QG2 VAL 39 - QG1 VAL 39 2.02 +/- 0.06 95.926% * 96.2812% (0.86 4.31 86.45) = 99.982% kept QG2 ILE 9 - QG1 VAL 39 3.98 +/- 0.74 2.821% * 0.4416% (0.85 0.02 0.02) = 0.013% QG2 VAL 84 - QG1 VAL 39 5.51 +/- 0.36 0.261% * 0.4348% (0.84 0.02 0.02) = 0.001% T QD2 LEU 37 - QG1 VAL 39 5.07 +/- 0.26 0.397% * 0.2733% (0.53 0.02 24.36) = 0.001% QG2 ILE 79 - QG1 VAL 39 5.79 +/- 0.57 0.211% * 0.4262% (0.82 0.02 0.02) = 0.001% QD1 ILE 9 - QG1 VAL 39 5.89 +/- 0.64 0.196% * 0.4159% (0.80 0.02 0.02) = 0.001% T QG2 THR 10 - QG1 VAL 39 6.68 +/- 0.86 0.099% * 0.3191% (0.61 0.02 0.02) = 0.000% QG1 VAL 84 - QG1 VAL 39 7.07 +/- 0.68 0.064% * 0.4348% (0.84 0.02 0.02) = 0.000% QD1 LEU 68 - QG1 VAL 39 10.67 +/- 0.33 0.005% * 0.3095% (0.59 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 39 9.64 +/- 0.66 0.009% * 0.0695% (0.13 0.02 0.02) = 0.000% QD2 LEU 61 - QG1 VAL 39 10.27 +/- 1.04 0.007% * 0.0789% (0.15 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 39 11.88 +/- 0.61 0.003% * 0.1391% (0.27 0.02 0.02) = 0.000% HG LEU 71 - QG1 VAL 39 15.36 +/- 0.30 0.001% * 0.3763% (0.72 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 305 (1.87, 0.92, 23.10 ppm): 11 chemical-shift based assignments, quality = 0.661, support = 5.04, residual support = 86.5: O T HB VAL 39 - QG1 VAL 39 2.12 +/- 0.02 98.587% * 96.6214% (0.66 5.04 86.45) = 99.997% kept HB VAL 82 - QG1 VAL 39 5.15 +/- 0.82 0.904% * 0.2251% (0.39 0.02 7.17) = 0.002% QB LYS+ 32 - QG1 VAL 39 5.22 +/- 0.30 0.474% * 0.2251% (0.39 0.02 0.02) = 0.001% QB GLU- 89 - QG1 VAL 39 8.74 +/- 0.48 0.022% * 0.3449% (0.59 0.02 0.02) = 0.000% QB GLU- 60 - QG1 VAL 39 10.69 +/- 0.54 0.006% * 0.4977% (0.86 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 39 12.51 +/- 1.05 0.003% * 0.2444% (0.42 0.02 0.02) = 0.000% QB GLU- 101 - QG1 VAL 39 16.38 +/- 3.33 0.002% * 0.2642% (0.46 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 39 14.80 +/- 1.61 0.001% * 0.4503% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 39 15.07 +/- 0.82 0.001% * 0.4194% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 39 19.05 +/- 0.45 0.000% * 0.5010% (0.86 0.02 0.02) = 0.000% HG3 GLU- 3 - QG1 VAL 39 19.28 +/- 0.56 0.000% * 0.2064% (0.36 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 306 (3.87, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.859, support = 4.3, residual support = 80.0: O T HA VAL 39 - QG1 VAL 39 2.65 +/- 0.37 77.398% * 55.5148% (0.86 4.47 86.45) = 83.210% kept HB THR 41 - QG1 VAL 39 4.28 +/- 0.95 20.103% * 43.1211% (0.87 3.44 48.13) = 16.788% kept T HA VAL 38 - QG1 VAL 39 4.79 +/- 0.19 1.955% * 0.0439% (0.15 0.02 71.61) = 0.002% T HB3 SER 45 - QG1 VAL 39 7.96 +/- 1.19 0.226% * 0.1820% (0.63 0.02 0.02) = 0.001% HA LYS+ 33 - QG1 VAL 39 6.95 +/- 0.53 0.285% * 0.0558% (0.19 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 39 12.03 +/- 0.66 0.008% * 0.2507% (0.87 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 39 12.19 +/- 1.02 0.007% * 0.0941% (0.32 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 39 14.37 +/- 0.34 0.003% * 0.1820% (0.63 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 39 17.86 +/- 4.92 0.006% * 0.0774% (0.27 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 39 12.14 +/- 0.26 0.008% * 0.0439% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 39 17.68 +/- 0.26 0.001% * 0.2094% (0.72 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 39 28.80 +/- 7.74 0.000% * 0.2248% (0.78 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 307 (0.84, 0.84, 22.78 ppm): 2 diagonal assignments: * QG2 VAL 39 - QG2 VAL 39 (1.00) kept QG2 THR 10 - QG2 THR 10 (0.10) kept Peak 308 (0.92, 0.84, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.12) kept Peak 309 (1.87, 0.84, 22.78 ppm): 22 chemical-shift based assignments, quality = 0.764, support = 4.77, residual support = 86.5: O T HB VAL 39 - QG2 VAL 39 2.11 +/- 0.02 97.819% * 95.9084% (0.76 4.77 86.45) = 99.996% kept T HB VAL 82 - QG2 VAL 39 4.39 +/- 0.45 1.444% * 0.2361% (0.45 0.02 7.17) = 0.004% QB LYS+ 32 - QG2 VAL 39 6.56 +/- 0.30 0.114% * 0.2361% (0.45 0.02 0.02) = 0.000% QB GLU- 89 - QG2 VAL 39 7.93 +/- 0.54 0.039% * 0.3618% (0.69 0.02 0.02) = 0.000% T HB VAL 82 - QG2 THR 10 5.55 +/- 0.65 0.345% * 0.0328% (0.06 0.02 0.02) = 0.000% T HG3 PRO 17 - QG2 THR 10 6.39 +/- 0.52 0.151% * 0.0356% (0.07 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 VAL 39 10.94 +/- 0.54 0.005% * 0.5220% (0.99 0.02 0.02) = 0.000% QB GLU- 89 - QG2 THR 10 8.32 +/- 0.61 0.029% * 0.0502% (0.10 0.02 0.02) = 0.000% T HB VAL 39 - QG2 THR 10 8.84 +/- 0.78 0.021% * 0.0559% (0.11 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 THR 10 9.65 +/- 0.34 0.011% * 0.0724% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - QG2 VAL 39 15.38 +/- 1.83 0.001% * 0.4724% (0.90 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 39 13.20 +/- 0.37 0.002% * 0.2564% (0.49 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 VAL 39 16.81 +/- 3.49 0.001% * 0.2771% (0.53 0.02 0.02) = 0.000% QB LYS+ 32 - QG2 THR 10 9.76 +/- 0.34 0.010% * 0.0328% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 THR 10 11.00 +/- 0.28 0.005% * 0.0610% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 39 16.10 +/- 0.45 0.001% * 0.4399% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 39 21.01 +/- 0.32 0.000% * 0.5255% (1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QG2 VAL 39 21.44 +/- 0.25 0.000% * 0.2165% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 THR 10 18.58 +/- 0.36 0.000% * 0.0729% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - QG2 THR 10 19.88 +/- 1.77 0.000% * 0.0655% (0.12 0.02 0.02) = 0.000% T HG3 GLU- 3 - QG2 THR 10 18.41 +/- 0.19 0.000% * 0.0300% (0.06 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 THR 10 22.50 +/- 2.98 0.000% * 0.0384% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 310 (3.87, 0.84, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.995, support = 3.98, residual support = 70.8: O T HA VAL 39 - QG2 VAL 39 2.33 +/- 0.08 52.550% * 55.4441% (0.99 4.40 86.45) = 59.052% kept T HB THR 41 - QG2 VAL 39 2.39 +/- 0.20 47.084% * 42.9084% (1.00 3.37 48.13) = 40.947% kept HB3 SER 45 - QG2 VAL 39 7.11 +/- 0.69 0.079% * 0.1848% (0.73 0.02 0.02) = 0.000% HA VAL 38 - QG2 VAL 39 6.11 +/- 0.02 0.163% * 0.0446% (0.18 0.02 71.61) = 0.000% HA LYS+ 33 - QG2 VAL 39 8.63 +/- 0.19 0.021% * 0.0567% (0.22 0.02 0.02) = 0.000% T HA VAL 39 - QG2 THR 10 8.44 +/- 0.27 0.024% * 0.0350% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 10 7.44 +/- 0.39 0.054% * 0.0133% (0.05 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 39 12.98 +/- 0.64 0.002% * 0.2545% (1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 39 12.78 +/- 0.32 0.002% * 0.0955% (0.38 0.02 0.02) = 0.000% T HB THR 41 - QG2 THR 10 11.14 +/- 0.32 0.004% * 0.0353% (0.14 0.02 0.02) = 0.000% QB SER 103 - QG2 VAL 39 18.22 +/- 5.27 0.002% * 0.0786% (0.31 0.02 0.02) = 0.000% T HA LEU 68 - QG2 VAL 39 16.24 +/- 0.26 0.000% * 0.1848% (0.73 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 VAL 39 13.58 +/- 0.27 0.001% * 0.0446% (0.18 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 10 10.38 +/- 0.33 0.007% * 0.0062% (0.02 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 39 19.65 +/- 0.25 0.000% * 0.2126% (0.84 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 10 13.95 +/- 0.54 0.001% * 0.0256% (0.10 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 10 14.97 +/- 0.57 0.001% * 0.0353% (0.14 0.02 0.02) = 0.000% T HA LEU 68 - QG2 THR 10 14.34 +/- 0.32 0.001% * 0.0256% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 39 29.14 +/- 8.06 0.000% * 0.2283% (0.90 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 10 13.69 +/- 0.29 0.001% * 0.0079% (0.03 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 10 18.93 +/- 0.44 0.000% * 0.0295% (0.12 0.02 0.02) = 0.000% T HA1 GLY 64 - QG2 THR 10 15.23 +/- 0.47 0.001% * 0.0062% (0.02 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 10 24.34 +/- 4.56 0.000% * 0.0109% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 10 35.43 +/- 7.98 0.000% * 0.0317% (0.12 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 311 (3.69, 3.69, 25.04 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 312 (2.07, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 79.0: O T HB VAL 43 - HA VAL 43 2.47 +/- 0.27 99.815% * 98.3241% (0.97 4.00 78.99) = 99.999% kept HB2 LEU 31 - HA VAL 43 8.37 +/- 0.40 0.083% * 0.4419% (0.87 0.02 0.02) = 0.000% HB VAL 38 - HA VAL 43 8.56 +/- 0.40 0.065% * 0.4419% (0.87 0.02 0.02) = 0.000% HB2 LEU 28 - HA VAL 43 9.66 +/- 0.62 0.037% * 0.1572% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 43 23.58 +/- 0.43 0.000% * 0.4255% (0.84 0.02 0.02) = 0.000% HG3 GLN 56 - HA VAL 43 25.12 +/- 0.63 0.000% * 0.2094% (0.41 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 314 (2.08, 2.08, 32.16 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.47) kept Peak 315 (3.69, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 4.0, residual support = 79.0: O T HA VAL 43 - HB VAL 43 2.47 +/- 0.27 99.999% * 99.5691% (0.46 4.00 78.99) = 100.000% kept HA2 GLY 59 - HB VAL 43 18.48 +/- 0.95 0.001% * 0.4309% (0.39 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 316 (1.00, 1.00, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (1.00) kept Peak 317 (2.07, 1.00, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.15, residual support = 79.0: O T HB VAL 43 - QG1 VAL 43 2.11 +/- 0.02 99.842% * 98.4823% (1.00 4.15 78.99) = 99.999% kept HB2 LEU 31 - QG1 VAL 43 7.40 +/- 0.85 0.078% * 0.3634% (0.76 0.02 0.02) = 0.000% T HB VAL 38 - QG1 VAL 43 7.69 +/- 0.71 0.052% * 0.3634% (0.76 0.02 0.02) = 0.000% HB2 LEU 28 - QG1 VAL 43 8.65 +/- 0.83 0.027% * 0.1955% (0.41 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 43 21.67 +/- 0.87 0.000% * 0.3453% (0.73 0.02 0.02) = 0.000% HG3 GLN 56 - QG1 VAL 43 22.87 +/- 1.21 0.000% * 0.2502% (0.53 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 318 (3.69, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.15, residual support = 79.0: O T HA VAL 43 - QG1 VAL 43 2.74 +/- 0.46 99.997% * 99.5939% (0.95 4.15 78.99) = 100.000% kept HA2 GLY 59 - QG1 VAL 43 16.38 +/- 0.81 0.003% * 0.4061% (0.80 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 319 (0.97, 0.97, 61.28 ppm): 1 diagonal assignment: * QG2 VAL 43 - QG2 VAL 43 (1.00) kept Peak 320 (1.00, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.25, residual support = 79.0: O QG1 VAL 43 - QG2 VAL 43 2.04 +/- 0.05 99.682% * 98.1452% (0.99 4.25 78.99) = 99.999% kept T QG2 THR 41 - QG2 VAL 43 5.48 +/- 0.16 0.270% * 0.1748% (0.38 0.02 0.02) = 0.000% QG1 VAL 38 - QG2 VAL 43 8.66 +/- 0.52 0.018% * 0.4648% (1.00 0.02 0.02) = 0.000% QG2 THR 62 - QG2 VAL 43 8.22 +/- 0.69 0.026% * 0.3200% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 43 11.86 +/- 0.58 0.003% * 0.4651% (1.00 0.02 0.02) = 0.000% QG2 THR 106 - QG2 VAL 43 19.29 +/- 3.88 0.000% * 0.4300% (0.92 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 321 (2.07, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.19, residual support = 79.0: O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.671% * 98.3972% (0.97 4.19 78.99) = 99.999% kept HB2 LEU 31 - QG2 VAL 43 6.36 +/- 0.98 0.206% * 0.4226% (0.87 0.02 0.02) = 0.001% HB2 LEU 28 - QG2 VAL 43 7.03 +/- 0.81 0.098% * 0.1504% (0.31 0.02 0.02) = 0.000% HB VAL 38 - QG2 VAL 43 8.60 +/- 0.56 0.025% * 0.4226% (0.87 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 43 20.67 +/- 0.82 0.000% * 0.4069% (0.84 0.02 0.02) = 0.000% HG3 GLN 56 - QG2 VAL 43 21.98 +/- 0.94 0.000% * 0.2003% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 323 (3.70, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.19, residual support = 79.0: O T HA VAL 43 - QG2 VAL 43 2.77 +/- 0.28 99.996% * 99.6060% (0.92 4.19 78.99) = 100.000% kept HA2 GLY 59 - QG2 VAL 43 15.14 +/- 0.79 0.004% * 0.3940% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.90, 0.90, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 73 - QG1 VAL 73 (0.70) kept Peak 325 (0.71, 0.90, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.21, residual support = 72.5: O T QG2 VAL 73 - QG1 VAL 73 1.95 +/- 0.06 76.869% * 98.0926% (0.84 4.21 72.59) = 99.858% kept QD1 ILE 79 - QG1 VAL 73 2.42 +/- 0.22 23.105% * 0.4648% (0.83 0.02 0.02) = 0.142% T QD1 LEU 57 - QG1 VAL 73 8.92 +/- 0.47 0.009% * 0.4648% (0.83 0.02 0.02) = 0.000% QG2 VAL 4 - QG1 VAL 73 9.70 +/- 0.26 0.005% * 0.4648% (0.83 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 73 9.84 +/- 0.34 0.005% * 0.3560% (0.64 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 73 9.34 +/- 0.28 0.006% * 0.1570% (0.28 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 326 (3.12, 0.90, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.84, residual support = 72.6: O T HA VAL 73 - QG1 VAL 73 2.18 +/- 0.11 100.000% * 99.8555% (0.84 3.84 72.59) = 100.000% kept HB2 PHE 16 - QG1 VAL 73 17.20 +/- 0.40 0.000% * 0.1445% (0.23 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 327 (3.11, 3.11, 22.78 ppm): 1 diagonal assignment: * HA VAL 73 - HA VAL 73 (0.96) kept Peak 328 (1.61, 3.11, 22.78 ppm): 13 chemical-shift based assignments, quality = 0.555, support = 3.31, residual support = 72.6: O T HB VAL 73 - HA VAL 73 3.01 +/- 0.01 94.063% * 94.8628% (0.55 3.31 72.59) = 99.985% kept QD LYS+ 58 - HA VAL 73 5.74 +/- 1.36 4.493% * 0.1772% (0.17 0.02 0.02) = 0.009% HB3 LYS+ 58 - HA VAL 73 6.32 +/- 0.20 1.114% * 0.3098% (0.30 0.02 0.02) = 0.004% QD LYS+ 66 - HA VAL 73 8.25 +/- 0.15 0.222% * 0.7732% (0.75 0.02 0.02) = 0.002% HB3 GLN 49 - HA VAL 73 10.25 +/- 0.48 0.063% * 0.7346% (0.71 0.02 0.02) = 0.001% HB2 LEU 57 - HA VAL 73 12.67 +/- 0.19 0.017% * 0.3123% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA VAL 73 14.04 +/- 0.45 0.009% * 0.3123% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA VAL 73 15.60 +/- 0.54 0.005% * 0.3797% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA VAL 73 15.21 +/- 0.58 0.006% * 0.2002% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA VAL 73 15.33 +/- 0.81 0.006% * 0.1772% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA VAL 73 19.14 +/- 0.81 0.001% * 0.5323% (0.52 0.02 0.02) = 0.000% HB3 LEU 37 - HA VAL 73 21.20 +/- 0.83 0.001% * 0.9763% (0.95 0.02 0.02) = 0.000% QB ARG+ 115 - HA VAL 73 51.68 +/-11.71 0.000% * 0.2523% (0.24 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.90, 3.11, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.634, support = 3.84, residual support = 72.6: O T QG1 VAL 73 - HA VAL 73 2.18 +/- 0.11 99.432% * 96.8481% (0.63 3.84 72.59) = 99.999% kept QD1 LEU 7 - HA VAL 73 5.34 +/- 0.54 0.559% * 0.1542% (0.19 0.02 0.02) = 0.001% T QG2 THR 10 - HA VAL 73 11.60 +/- 0.27 0.005% * 0.6647% (0.84 0.02 0.02) = 0.000% QG2 VAL 38 - HA VAL 73 13.85 +/- 0.31 0.002% * 0.6986% (0.88 0.02 0.02) = 0.000% QG1 VAL 39 - HA VAL 73 14.21 +/- 0.58 0.001% * 0.5039% (0.63 0.02 0.02) = 0.000% QG1 VAL 97 - HA VAL 73 18.02 +/- 2.19 0.000% * 0.5039% (0.63 0.02 0.02) = 0.000% QD1 LEU 37 - HA VAL 73 17.06 +/- 0.61 0.000% * 0.1542% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 73 46.97 +/-10.36 0.000% * 0.4725% (0.59 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 330 (0.71, 3.11, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 4.32, residual support = 72.6: O T QG2 VAL 73 - HA VAL 73 2.49 +/- 0.11 96.935% * 98.1311% (0.98 4.32 72.59) = 99.986% kept QD1 ILE 79 - HA VAL 73 4.50 +/- 0.19 3.024% * 0.4508% (0.97 0.02 0.02) = 0.014% QD1 LEU 57 - HA VAL 73 10.92 +/- 0.57 0.015% * 0.4508% (0.97 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 73 11.33 +/- 0.23 0.011% * 0.4508% (0.97 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 73 13.20 +/- 0.43 0.005% * 0.3642% (0.78 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 73 11.60 +/- 0.27 0.010% * 0.1522% (0.33 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.61, 1.61, 30.87 ppm): 1 diagonal assignment: * HB VAL 73 - HB VAL 73 (0.54) kept Peak 332 (0.90, 1.61, 30.87 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 3.26, residual support = 72.6: O QG1 VAL 73 - HB VAL 73 2.10 +/- 0.01 99.994% * 97.1400% (0.57 3.26 72.59) = 100.000% kept QG2 THR 10 - HB VAL 73 12.68 +/- 0.26 0.002% * 0.6161% (0.59 0.02 0.02) = 0.000% QG1 VAL 39 - HB VAL 73 13.81 +/- 0.50 0.001% * 0.5952% (0.57 0.02 0.02) = 0.000% QG2 VAL 38 - HB VAL 73 13.50 +/- 0.28 0.001% * 0.5174% (0.49 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 73 16.43 +/- 2.38 0.001% * 0.5952% (0.57 0.02 0.02) = 0.000% T QD1 LEU 37 - HB VAL 73 15.73 +/- 0.60 0.001% * 0.2431% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HB VAL 73 45.42 +/-10.04 0.000% * 0.2930% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 333 (0.71, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.64, residual support = 72.6: O T QG2 VAL 73 - HB VAL 73 2.11 +/- 0.01 99.232% * 97.8132% (0.68 3.64 72.59) = 99.996% kept QD1 ILE 79 - HB VAL 73 4.79 +/- 0.22 0.752% * 0.5379% (0.68 0.02 0.02) = 0.004% QG2 VAL 4 - HB VAL 73 9.86 +/- 0.26 0.010% * 0.5379% (0.68 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 73 12.63 +/- 0.54 0.002% * 0.5379% (0.68 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 73 13.61 +/- 0.39 0.001% * 0.3906% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 12.68 +/- 0.26 0.002% * 0.1825% (0.23 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 334 (3.11, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.31, residual support = 72.6: O T HA VAL 73 - HB VAL 73 3.01 +/- 0.01 99.999% * 99.8646% (0.67 3.31 72.59) = 100.000% kept HB2 PHE 16 - HB VAL 73 21.51 +/- 0.36 0.001% * 0.1354% (0.15 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 335 (0.71, 0.71, 24.39 ppm): 1 diagonal assignment: * QG2 VAL 73 - QG2 VAL 73 (0.96) kept Peak 336 (0.91, 0.71, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 4.21, residual support = 72.6: O T QG1 VAL 73 - QG2 VAL 73 1.95 +/- 0.06 99.978% * 97.9850% (0.93 4.21 72.59) = 100.000% kept QG2 THR 10 - QG2 VAL 73 9.16 +/- 0.20 0.010% * 0.4296% (0.86 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 VAL 73 10.46 +/- 0.53 0.004% * 0.4653% (0.93 0.02 0.02) = 0.000% QG2 VAL 38 - QG2 VAL 73 9.93 +/- 0.24 0.006% * 0.2785% (0.55 0.02 0.02) = 0.000% QG1 VAL 97 - QG2 VAL 73 14.34 +/- 1.92 0.001% * 0.4653% (0.93 0.02 0.02) = 0.000% QD1 LEU 37 - QG2 VAL 73 12.18 +/- 0.55 0.002% * 0.2394% (0.48 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 VAL 73 37.48 +/- 8.70 0.000% * 0.1368% (0.27 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.61, 0.71, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.749, support = 3.64, residual support = 72.6: O HB VAL 73 - QG2 VAL 73 2.11 +/- 0.01 99.818% * 96.6366% (0.75 3.64 72.59) = 99.999% kept QD LYS+ 66 - QG2 VAL 73 7.56 +/- 0.12 0.047% * 0.3928% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG2 VAL 73 6.92 +/- 0.22 0.082% * 0.1971% (0.28 0.02 0.02) = 0.000% HB3 GLN 49 - QG2 VAL 73 8.69 +/- 0.36 0.021% * 0.3650% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 34 - QG2 VAL 73 9.15 +/- 0.37 0.016% * 0.3377% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 34 - QG2 VAL 73 10.60 +/- 0.43 0.006% * 0.3928% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 33 - QG2 VAL 73 13.80 +/- 0.73 0.001% * 0.5038% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 47 - QG2 VAL 73 12.23 +/- 0.79 0.003% * 0.2142% (0.30 0.02 0.02) = 0.000% HB3 LEU 37 - QG2 VAL 73 15.37 +/- 0.70 0.001% * 0.5795% (0.82 0.02 0.02) = 0.000% HB2 LEU 57 - QG2 VAL 73 11.98 +/- 0.15 0.003% * 0.1215% (0.17 0.02 0.02) = 0.000% QD LYS+ 92 - QG2 VAL 73 15.12 +/- 2.23 0.001% * 0.1373% (0.19 0.02 0.02) = 0.000% QD LYS+ 120 - QG2 VAL 73 51.41 +/-13.46 0.000% * 0.1215% (0.17 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 338 (3.11, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 4.32, residual support = 72.6: O T HA VAL 73 - QG2 VAL 73 2.49 +/- 0.11 100.000% *100.0000% (0.88 4.32 72.59) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 339 (4.30, 4.30, 59.99 ppm): 1 diagonal assignment: * HA VAL 82 - HA VAL 82 (0.83) kept Peak 341 (1.85, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.813, support = 3.58, residual support = 47.9: O T HB VAL 82 - HA VAL 82 2.43 +/- 0.21 99.530% * 97.0089% (0.81 3.58 47.91) = 99.999% kept QB LYS+ 32 - HA VAL 82 7.86 +/- 0.37 0.105% * 0.5426% (0.81 0.02 0.02) = 0.001% HB2 LEU 35 - HA VAL 82 6.98 +/- 0.71 0.220% * 0.1402% (0.21 0.02 0.26) = 0.000% HG LEU 35 - HA VAL 82 8.14 +/- 0.98 0.111% * 0.1402% (0.21 0.02 0.26) = 0.000% HG2 LYS+ 32 - HA VAL 82 11.38 +/- 0.47 0.011% * 0.3637% (0.55 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 82 10.89 +/- 0.53 0.016% * 0.2110% (0.32 0.02 0.02) = 0.000% HG3 PRO 17 - HA VAL 82 14.48 +/- 0.48 0.003% * 0.5319% (0.80 0.02 0.02) = 0.000% HB2 LEU 50 - HA VAL 82 14.59 +/- 0.25 0.003% * 0.4297% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 82 16.68 +/- 0.48 0.001% * 0.3637% (0.55 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 82 19.02 +/- 2.25 0.001% * 0.0761% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 82 23.90 +/- 0.33 0.000% * 0.1918% (0.29 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 343 (1.85, 1.85, 35.72 ppm): 1 diagonal assignment: * HB VAL 82 - HB VAL 82 (1.00) kept Peak 344 (4.30, 1.85, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 3.58, residual support = 47.9: O T HA VAL 82 - HB VAL 82 2.43 +/- 0.21 99.988% * 97.9297% (0.92 3.58 47.91) = 100.000% kept HB THR 62 - HB VAL 82 13.29 +/- 1.40 0.008% * 0.1039% (0.17 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 82 15.70 +/- 0.60 0.001% * 0.3122% (0.52 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 82 18.56 +/- 0.51 0.001% * 0.5322% (0.89 0.02 0.02) = 0.000% HA SER 95 - HB VAL 82 18.55 +/- 1.23 0.001% * 0.2888% (0.49 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 82 19.38 +/- 0.43 0.000% * 0.1832% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 82 41.13 +/-10.47 0.000% * 0.3839% (0.65 0.02 0.02) = 0.000% HA THR 111 - HB VAL 82 45.56 +/-11.10 0.000% * 0.2660% (0.45 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 346 (2.26, 2.26, 31.51 ppm): 1 diagonal assignment: * HB VAL 84 - HB VAL 84 (0.63) kept Peak 347 (4.16, 2.26, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.626, support = 4.0, residual support = 59.6: O T HA VAL 84 - HB VAL 84 2.50 +/- 0.34 96.433% * 97.2936% (0.63 4.00 59.65) = 99.995% kept HA THR 85 - HB VAL 84 4.92 +/- 0.35 3.350% * 0.1085% (0.14 0.02 27.93) = 0.004% HA GLU- 89 - HB VAL 84 7.52 +/- 1.67 0.200% * 0.4501% (0.58 0.02 0.02) = 0.001% HA GLU- 98 - HB VAL 84 16.60 +/- 3.35 0.008% * 0.4865% (0.63 0.02 0.02) = 0.000% HA LEU 37 - HB VAL 84 14.01 +/- 1.00 0.006% * 0.4501% (0.58 0.02 0.02) = 0.000% HB THR 14 - HB VAL 84 16.67 +/- 0.72 0.002% * 0.4705% (0.61 0.02 0.02) = 0.000% HA1 GLY 72 - HB VAL 84 21.21 +/- 0.66 0.000% * 0.0965% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HB VAL 84 62.20 +/- 9.84 0.000% * 0.4779% (0.62 0.02 0.02) = 0.000% HA ARG+ 115 - HB VAL 84 54.88 +/- 9.53 0.000% * 0.1663% (0.21 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 348 (4.17, 4.17, 62.90 ppm): 1 diagonal assignment: * HA VAL 84 - HA VAL 84 (0.93) kept Peak 349 (2.26, 4.17, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 59.6: O T HB VAL 84 - HA VAL 84 2.50 +/- 0.34 99.495% * 98.5393% (0.96 4.00 59.65) = 99.999% kept HG2 MET 46 - HA VAL 84 6.46 +/- 0.22 0.489% * 0.1099% (0.21 0.02 56.57) = 0.001% HB2 GLN 49 - HA VAL 84 11.43 +/- 0.86 0.015% * 0.4894% (0.95 0.02 0.02) = 0.000% HB3 TYR 22 - HA VAL 84 20.42 +/- 0.44 0.000% * 0.4840% (0.94 0.02 0.02) = 0.000% HG2 GLU- 19 - HA VAL 84 22.68 +/- 0.42 0.000% * 0.3774% (0.73 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.69, 0.69, 62.58 ppm): 1 diagonal assignment: * QG1 VAL 82 - QG1 VAL 82 (0.64) kept Peak 351 (1.85, 0.69, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 4.27, residual support = 47.9: O T HB VAL 82 - QG1 VAL 82 2.13 +/- 0.01 94.410% * 97.4413% (0.79 4.27 47.91) = 99.995% kept QB GLU- 89 - QG1 VAL 82 3.71 +/- 0.57 5.222% * 0.0623% (0.11 0.02 0.02) = 0.004% QB LYS+ 32 - QG1 VAL 82 6.86 +/- 0.24 0.087% * 0.4565% (0.79 0.02 0.02) = 0.000% QB GLU- 60 - QG1 VAL 82 6.70 +/- 0.52 0.112% * 0.2794% (0.49 0.02 0.02) = 0.000% HB VAL 39 - QG1 VAL 82 6.39 +/- 0.51 0.145% * 0.0807% (0.14 0.02 7.17) = 0.000% HG2 LYS+ 32 - QG1 VAL 82 9.77 +/- 0.47 0.011% * 0.1894% (0.33 0.02 0.02) = 0.000% HB2 LEU 50 - QG1 VAL 82 10.49 +/- 0.43 0.007% * 0.2423% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 82 11.89 +/- 0.58 0.003% * 0.3996% (0.69 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 82 12.75 +/- 0.56 0.002% * 0.4596% (0.80 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 82 15.63 +/- 1.89 0.001% * 0.1281% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 82 19.21 +/- 0.45 0.000% * 0.2608% (0.45 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.30, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.581, support = 3.43, residual support = 47.9: O T HA VAL 82 - QG1 VAL 82 3.13 +/- 0.17 99.577% * 96.9931% (0.58 3.43 47.91) = 99.999% kept HB THR 62 - QG1 VAL 82 9.55 +/- 0.96 0.160% * 0.2659% (0.27 0.02 0.02) = 0.000% HA LEU 35 - QG1 VAL 82 8.77 +/- 0.21 0.215% * 0.1736% (0.18 0.02 0.26) = 0.000% HB2 SER 27 - QG1 VAL 82 14.60 +/- 0.48 0.010% * 0.7779% (0.80 0.02 0.02) = 0.000% HA ASP- 55 - QG1 VAL 82 13.05 +/- 0.41 0.019% * 0.2406% (0.25 0.02 0.02) = 0.000% HA SER 95 - QG1 VAL 82 14.09 +/- 0.82 0.013% * 0.2168% (0.22 0.02 0.02) = 0.000% HA ASP- 75 - QG1 VAL 82 16.07 +/- 0.34 0.006% * 0.1203% (0.12 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 82 34.39 +/- 8.14 0.000% * 0.6763% (0.69 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 82 38.15 +/- 8.70 0.000% * 0.5355% (0.55 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 353 (0.83, 0.83, 60.63 ppm): 1 diagonal assignment: * QG2 VAL 84 - QG2 VAL 84 (0.85) kept Peak 354 (0.85, 0.85, 63.55 ppm): 1 diagonal assignment: * QG1 VAL 84 - QG1 VAL 84 (1.00) kept Peak 355 (2.26, 0.85, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.25, residual support = 59.6: O T HB VAL 84 - QG1 VAL 84 2.11 +/- 0.01 99.718% * 98.6252% (0.99 4.25 59.65) = 100.000% kept T HG2 MET 46 - QG1 VAL 84 5.76 +/- 0.46 0.275% * 0.1167% (0.25 0.02 56.57) = 0.000% HB2 GLN 49 - QG1 VAL 84 10.66 +/- 0.61 0.006% * 0.4668% (1.00 0.02 0.02) = 0.000% T HB3 TYR 22 - QG1 VAL 84 16.88 +/- 0.43 0.000% * 0.4515% (0.97 0.02 0.02) = 0.000% HG2 GLU- 19 - QG1 VAL 84 20.17 +/- 0.34 0.000% * 0.3398% (0.73 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.17, 0.85, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.869, support = 4.15, residual support = 55.0: O T HA VAL 84 - QG1 VAL 84 2.93 +/- 0.34 64.198% * 74.7855% (0.97 4.17 59.65) = 85.397% kept HA THR 85 - QG1 VAL 84 3.33 +/- 0.19 35.255% * 23.2814% (0.31 4.06 27.93) = 14.600% kept T HA GLU- 89 - QG1 VAL 84 7.22 +/- 1.22 0.381% * 0.3645% (0.98 0.02 0.02) = 0.002% T HA GLU- 98 - QG1 VAL 84 12.92 +/- 2.94 0.141% * 0.3685% (0.99 0.02 0.02) = 0.001% T HA LEU 37 - QG1 VAL 84 11.56 +/- 0.65 0.020% * 0.3645% (0.98 0.02 0.02) = 0.000% HB THR 14 - QG1 VAL 84 14.62 +/- 0.54 0.004% * 0.3710% (1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QG1 VAL 84 51.52 +/- 8.02 0.000% * 0.3718% (1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG1 VAL 84 45.35 +/- 7.76 0.000% * 0.0927% (0.25 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 357 (2.26, 0.83, 60.63 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 3.68, residual support = 59.6: O T HB VAL 84 - QG2 VAL 84 2.12 +/- 0.02 96.796% * 98.4127% (0.91 3.68 59.65) = 99.995% kept T HG2 MET 46 - QG2 VAL 84 3.75 +/- 0.09 3.173% * 0.1347% (0.23 0.02 56.57) = 0.004% HB2 GLN 49 - QG2 VAL 84 8.32 +/- 0.69 0.030% * 0.5390% (0.92 0.02 0.02) = 0.000% T HB3 TYR 22 - QG2 VAL 84 14.84 +/- 0.29 0.001% * 0.5213% (0.89 0.02 0.02) = 0.000% HG2 GLU- 19 - QG2 VAL 84 17.88 +/- 0.25 0.000% * 0.3923% (0.67 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.16, 0.83, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 3.59, residual support = 59.6: O T HA VAL 84 - QG2 VAL 84 2.55 +/- 0.14 98.185% * 97.0627% (0.92 3.59 59.65) = 99.996% kept T HA GLU- 89 - QG2 VAL 84 6.56 +/- 0.93 0.504% * 0.4701% (0.80 0.02 0.02) = 0.002% HA THR 85 - QG2 VAL 84 5.36 +/- 0.10 1.257% * 0.0949% (0.16 0.02 27.93) = 0.001% T HA GLU- 98 - QG2 VAL 84 13.68 +/- 2.47 0.024% * 0.5312% (0.90 0.02 0.02) = 0.000% T HA LEU 37 - QG2 VAL 84 10.58 +/- 0.24 0.021% * 0.4701% (0.80 0.02 0.02) = 0.000% HB THR 14 - QG2 VAL 84 12.73 +/- 0.59 0.007% * 0.5003% (0.85 0.02 0.02) = 0.000% T HA1 GLY 72 - QG2 VAL 84 16.25 +/- 0.35 0.002% * 0.1351% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - QG2 VAL 84 45.31 +/- 8.28 0.000% * 0.2228% (0.38 0.02 0.02) = 0.000% HA LYS+ 118 - QG2 VAL 84 51.42 +/- 8.73 0.000% * 0.5127% (0.87 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.00, 4.00, 62.58 ppm): 2 diagonal assignments: * HA VAL 97 - HA VAL 97 (0.98) kept HA VAL 114 - HA VAL 114 (0.09) kept Peak 360 (2.03, 4.00, 62.58 ppm): 24 chemical-shift based assignments, quality = 0.888, support = 2.96, residual support = 35.7: O T HB VAL 97 - HA VAL 97 2.68 +/- 0.15 42.427% * 88.3909% (0.96 3.10 38.63) = 91.442% kept O T HB VAL 114 - HA VAL 114 2.57 +/- 0.20 54.695% * 6.3877% (0.15 1.42 4.21) = 8.519% kept QG MET 96 - HA VAL 97 4.65 +/- 0.61 2.225% * 0.5450% (0.91 0.02 4.58) = 0.030% T QB LYS+ 99 - HA VAL 97 5.50 +/- 0.51 0.646% * 0.5697% (0.96 0.02 0.21) = 0.009% HG3 GLU- 60 - HA VAL 97 15.29 +/- 1.53 0.002% * 0.4055% (0.68 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 97 15.32 +/- 1.95 0.002% * 0.2873% (0.48 0.02 0.02) = 0.000% QG MET 102 - HA VAL 97 14.22 +/- 1.00 0.002% * 0.1168% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 20.08 +/- 1.63 0.000% * 0.4512% (0.76 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 21.02 +/- 1.59 0.000% * 0.5697% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 18.77 +/- 2.01 0.000% * 0.2427% (0.41 0.02 0.02) = 0.000% QB MET 18 - HA VAL 97 22.89 +/- 1.57 0.000% * 0.5903% (0.99 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 24.09 +/- 1.73 0.000% * 0.1641% (0.28 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 44.22 +/-13.16 0.000% * 0.0908% (0.15 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 48.02 +/- 4.83 0.000% * 0.5851% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 45.51 +/-11.87 0.000% * 0.0373% (0.06 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 39.59 +/- 3.57 0.000% * 0.0876% (0.15 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 51.87 +/-12.83 0.000% * 0.0876% (0.15 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 32.37 +/- 1.80 0.000% * 0.0180% (0.03 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 45.56 +/- 5.30 0.000% * 0.0838% (0.14 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 48.25 +/-10.25 0.000% * 0.0442% (0.07 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 49.60 +/-14.12 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 49.17 +/- 5.66 0.000% * 0.0876% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 56.63 +/-11.48 0.000% * 0.0694% (0.12 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 55.09 +/- 9.84 0.000% * 0.0624% (0.10 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 361 (2.01, 2.01, 33.13 ppm): 3 diagonal assignments: HB VAL 114 - HB VAL 114 (0.47) kept QB LYS+ 99 - QB LYS+ 99 (0.23) kept * HB VAL 97 - HB VAL 97 (0.19) kept Peak 362 (0.89, 0.89, 62.58 ppm): 2 diagonal assignments: QG2 VAL 38 - QG2 VAL 38 (0.26) kept * QG1 VAL 97 - QG1 VAL 97 (0.08) kept Peak 363 (2.03, 0.89, 62.58 ppm): 24 chemical-shift based assignments, quality = 0.263, support = 2.67, residual support = 38.6: O HB VAL 97 - QG1 VAL 97 2.13 +/- 0.01 89.405% * 88.6950% (0.26 2.67 38.63) = 99.942% kept QB MET 18 - QG2 VAL 38 3.99 +/- 0.35 2.388% * 0.6641% (0.26 0.02 0.02) = 0.020% QB LYS+ 99 - QG1 VAL 97 4.82 +/- 0.92 1.932% * 0.6873% (0.27 0.02 0.21) = 0.017% HB ILE 9 - QG2 VAL 38 3.58 +/- 0.39 5.057% * 0.2054% (0.08 0.02 0.02) = 0.013% QG MET 96 - QG1 VAL 97 5.15 +/- 0.69 0.885% * 0.6289% (0.25 0.02 4.58) = 0.007% HG3 MET 46 - QG2 VAL 38 6.41 +/- 0.68 0.151% * 0.3502% (0.14 0.02 0.02) = 0.001% HB ILE 79 - QG2 VAL 38 7.31 +/- 0.29 0.056% * 0.6524% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 VAL 38 6.65 +/- 0.32 0.101% * 0.2984% (0.12 0.02 0.02) = 0.000% HG3 GLU- 60 - QG1 VAL 97 13.04 +/- 2.03 0.007% * 0.5092% (0.20 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 12.04 +/- 0.51 0.003% * 0.4833% (0.19 0.02 0.02) = 0.000% HG3 MET 46 - QG1 VAL 97 12.95 +/- 2.18 0.004% * 0.3689% (0.15 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 VAL 38 12.63 +/- 0.76 0.002% * 0.4833% (0.19 0.02 0.02) = 0.000% QG MET 102 - QG1 VAL 97 11.68 +/- 1.39 0.005% * 0.1561% (0.06 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 VAL 38 17.15 +/- 2.59 0.000% * 0.6524% (0.26 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 16.93 +/- 2.09 0.001% * 0.5092% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG1 VAL 97 15.87 +/- 2.29 0.001% * 0.3144% (0.12 0.02 0.02) = 0.000% HB ILE 79 - QG1 VAL 97 17.72 +/- 2.16 0.000% * 0.6873% (0.27 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 16.81 +/- 1.26 0.000% * 0.5969% (0.24 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 17.97 +/- 2.22 0.000% * 0.6296% (0.25 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 19.20 +/- 1.92 0.000% * 0.6997% (0.28 0.02 0.02) = 0.000% QG MET 102 - QG2 VAL 38 20.10 +/- 4.25 0.000% * 0.1482% (0.06 0.02 0.02) = 0.000% HB ILE 9 - QG1 VAL 97 20.22 +/- 2.16 0.000% * 0.2164% (0.09 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 39.53 +/-10.80 0.000% * 0.6641% (0.26 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 39.59 +/- 4.17 0.000% * 0.6997% (0.28 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.00, 0.89, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 3.01, residual support = 38.6: O HA VAL 97 - QG1 VAL 97 3.05 +/- 0.24 99.994% * 97.5772% (0.28 3.01 38.63) = 100.000% kept HA VAL 97 - QG2 VAL 38 18.08 +/- 1.61 0.003% * 0.6149% (0.26 0.02 0.02) = 0.000% HA1 GLY 53 - QG2 VAL 38 18.43 +/- 0.36 0.002% * 0.6041% (0.26 0.02 0.02) = 0.000% HA1 GLY 53 - QG1 VAL 97 25.05 +/- 1.98 0.000% * 0.6364% (0.27 0.02 0.02) = 0.000% HA VAL 114 - QG2 VAL 38 39.75 +/-10.92 0.000% * 0.2763% (0.12 0.02 0.02) = 0.000% HA VAL 114 - QG1 VAL 97 39.98 +/- 4.50 0.000% * 0.2911% (0.12 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 365 (4.01, 4.01, 62.90 ppm): 2 diagonal assignments: * HA VAL 114 - HA VAL 114 (0.58) kept HA VAL 97 - HA VAL 97 (0.22) kept Peak 366 (2.02, 4.01, 62.90 ppm): 28 chemical-shift based assignments, quality = 0.461, support = 1.87, residual support = 13.5: O T HB VAL 114 - HA VAL 114 2.57 +/- 0.20 54.695% * 59.2273% (0.58 1.42 4.21) = 73.051% kept O T HB VAL 97 - HA VAL 97 2.68 +/- 0.15 42.427% * 28.1547% (0.13 3.10 38.63) = 26.937% kept QG MET 96 - HA VAL 97 4.65 +/- 0.61 2.225% * 0.1546% (0.11 0.02 4.58) = 0.008% T QB LYS+ 99 - HA VAL 97 5.50 +/- 0.51 0.646% * 0.2881% (0.20 0.02 0.21) = 0.004% HG3 MET 46 - HA VAL 97 15.32 +/- 1.95 0.002% * 0.3263% (0.23 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 97 15.29 +/- 1.53 0.002% * 0.3449% (0.24 0.02 0.02) = 0.000% QG MET 102 - HA VAL 97 14.22 +/- 1.00 0.002% * 0.2231% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 18.77 +/- 2.01 0.000% * 0.3093% (0.22 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 97 17.11 +/- 2.16 0.001% * 0.1295% (0.09 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 21.02 +/- 1.59 0.000% * 0.2881% (0.20 0.02 0.02) = 0.000% QB MET 18 - HA VAL 97 22.89 +/- 1.57 0.000% * 0.2369% (0.17 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 20.08 +/- 1.63 0.000% * 0.0959% (0.07 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 24.09 +/- 1.73 0.000% * 0.2636% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 45.51 +/-11.87 0.000% * 0.9791% (0.69 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 44.22 +/-13.16 0.000% * 0.7499% (0.52 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 32.37 +/- 1.80 0.000% * 0.7062% (0.49 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 114 50.24 +/-15.94 0.000% * 0.5314% (0.37 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 97 28.66 +/- 1.82 0.000% * 0.1679% (0.12 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 49.60 +/-14.12 0.000% * 0.8343% (0.58 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 39.59 +/- 3.57 0.000% * 0.9119% (0.64 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 48.25 +/-10.25 0.000% * 1.0327% (0.72 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 51.87 +/-12.83 0.000% * 0.9119% (0.64 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 114 49.08 +/-11.57 0.000% * 0.4097% (0.29 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 55.09 +/- 9.84 0.000% * 1.0917% (0.76 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 45.56 +/- 5.30 0.000% * 0.4895% (0.34 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 49.17 +/- 5.66 0.000% * 0.5744% (0.40 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 48.02 +/- 4.83 0.000% * 0.2636% (0.18 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 56.63 +/-11.48 0.000% * 0.3035% (0.21 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 367 (2.03, 2.03, 33.13 ppm): 3 diagonal assignments: HB VAL 97 - HB VAL 97 (0.93) kept * HB VAL 114 - HB VAL 114 (0.85) kept QB LYS+ 99 - QB LYS+ 99 (0.29) kept Peak 368 (5.16, 5.16, 53.52 ppm): 1 diagonal assignment: * HA LEU 7 - HA LEU 7 (1.00) kept Peak 369 (1.65, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.988, support = 6.3, residual support = 188.7: O HB2 LEU 7 - HA LEU 7 3.00 +/- 0.01 69.008% * 52.5552% (0.99 6.49 188.69) = 71.693% kept O HG LEU 7 - HA LEU 7 3.49 +/- 0.34 30.784% * 46.5165% (0.98 5.81 188.69) = 28.307% kept HB VAL 73 - HA LEU 7 8.39 +/- 0.23 0.147% * 0.0252% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 7 11.87 +/- 0.25 0.018% * 0.0558% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 7 10.81 +/- 0.20 0.032% * 0.0234% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 7 14.18 +/- 0.38 0.006% * 0.0454% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 7 15.93 +/- 0.93 0.003% * 0.0860% (0.53 0.02 0.02) = 0.000% QD LYS+ 92 - HA LEU 7 21.01 +/- 2.63 0.001% * 0.1123% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 7 18.55 +/- 1.13 0.001% * 0.0286% (0.18 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 7 25.49 +/- 3.15 0.000% * 0.1418% (0.87 0.02 0.02) = 0.000% QB LYS+ 118 - HA LEU 7 55.50 +/-15.19 0.000% * 0.1546% (0.95 0.02 0.02) = 0.000% QD LYS+ 119 - HA LEU 7 58.73 +/-16.75 0.000% * 0.1365% (0.84 0.02 0.02) = 0.000% QD LYS+ 120 - HA LEU 7 61.47 +/-17.34 0.000% * 0.1187% (0.73 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.36, 5.16, 53.52 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 6.1, residual support = 188.7: O HB3 LEU 7 - HA LEU 7 2.34 +/- 0.02 99.642% * 98.0259% (0.97 6.10 188.69) = 99.999% kept HB2 LYS+ 20 - HA LEU 7 6.17 +/- 0.14 0.300% * 0.2543% (0.76 0.02 17.92) = 0.001% QG2 THR 10 - HA LEU 7 8.90 +/- 0.17 0.033% * 0.0892% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 7 10.81 +/- 0.20 0.010% * 0.2269% (0.68 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 7 11.67 +/- 0.29 0.007% * 0.1249% (0.38 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 7 12.56 +/- 0.35 0.004% * 0.1884% (0.57 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 7 13.61 +/- 0.65 0.003% * 0.2543% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 7 15.97 +/- 0.51 0.001% * 0.3299% (0.99 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 7 38.43 +/- 9.64 0.000% * 0.3299% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 7 60.90 +/-17.19 0.000% * 0.1249% (0.38 0.02 0.02) = 0.000% QG LYS+ 119 - HA LEU 7 57.99 +/-16.26 0.000% * 0.0513% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 371 (0.86, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 6.13, residual support = 188.6: T QD1 LEU 7 - HA LEU 7 3.70 +/- 0.24 77.388% * 97.5514% (0.87 6.13 188.69) = 99.936% kept QD1 ILE 9 - HA LEU 7 5.00 +/- 0.09 13.175% * 0.2225% (0.61 0.02 0.65) = 0.039% QD1 LEU 50 - HA LEU 7 6.96 +/- 0.24 1.835% * 0.3637% (0.99 0.02 0.02) = 0.009% T QD1 LEU 68 - HA LEU 7 6.93 +/- 0.48 1.974% * 0.3183% (0.87 0.02 0.02) = 0.008% QG2 ILE 79 - HA LEU 7 6.08 +/- 0.20 4.151% * 0.0817% (0.22 0.02 0.02) = 0.004% QG2 ILE 9 - HA LEU 7 7.98 +/- 0.09 0.792% * 0.1786% (0.49 0.02 0.65) = 0.002% QG2 THR 10 - HA LEU 7 8.90 +/- 0.17 0.406% * 0.2810% (0.77 0.02 0.02) = 0.002% QD2 LEU 37 - HA LEU 7 12.95 +/- 0.81 0.046% * 0.3387% (0.92 0.02 0.02) = 0.000% QG2 VAL 38 - HA LEU 7 10.19 +/- 0.22 0.182% * 0.0643% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 7 13.87 +/- 0.29 0.029% * 0.1645% (0.45 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 7 15.27 +/- 0.29 0.016% * 0.0915% (0.25 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 7 17.67 +/- 0.33 0.007% * 0.1930% (0.53 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 7 44.96 +/-11.87 0.000% * 0.1508% (0.41 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.79, 5.16, 53.52 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 6.61, residual support = 188.7: T QD2 LEU 7 - HA LEU 7 2.09 +/- 0.17 99.953% * 99.4612% (0.97 6.61 188.69) = 100.000% kept QD2 LEU 28 - HA LEU 7 9.27 +/- 0.43 0.016% * 0.2877% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 7 8.90 +/- 0.17 0.018% * 0.1733% (0.56 0.02 0.02) = 0.000% QD2 LEU 61 - HA LEU 7 9.91 +/- 0.88 0.012% * 0.0777% (0.25 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.36, 1.36, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 7 - HB3 LEU 7 (0.50) kept Peak 374 (1.65, 1.65, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 7 - HB2 LEU 7 (0.50) kept Peak 375 (1.06, 1.06, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 50 - HB3 LEU 50 (0.88) kept Peak 376 (1.84, 1.84, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 50 - HB2 LEU 50 (0.88) kept Peak 377 (0.80, 1.36, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 6.46, residual support = 188.7: O T QD2 LEU 7 - HB3 LEU 7 2.44 +/- 0.11 99.707% * 99.3080% (0.47 6.46 188.69) = 99.999% kept T QD2 LEU 28 - HB3 LEU 7 7.43 +/- 0.39 0.134% * 0.3187% (0.49 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 LEU 7 8.29 +/- 0.91 0.083% * 0.1841% (0.28 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 7 8.16 +/- 0.22 0.076% * 0.1892% (0.29 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 378 (0.87, 1.36, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 5.98, residual support = 188.6: O T QD1 LEU 7 - HB3 LEU 7 2.96 +/- 0.26 84.506% * 98.0405% (0.48 5.98 188.69) = 99.967% kept QD1 ILE 9 - HB3 LEU 7 4.13 +/- 0.15 11.852% * 0.1524% (0.22 0.02 0.65) = 0.022% QD1 LEU 50 - HB3 LEU 7 6.13 +/- 0.25 1.207% * 0.3368% (0.49 0.02 0.02) = 0.005% T QD1 LEU 68 - HB3 LEU 7 5.90 +/- 0.48 1.569% * 0.2468% (0.36 0.02 0.02) = 0.005% QG2 ILE 9 - HB3 LEU 7 7.00 +/- 0.17 0.503% * 0.1159% (0.17 0.02 0.65) = 0.001% T QG2 THR 10 - HB3 LEU 7 8.16 +/- 0.22 0.214% * 0.2639% (0.39 0.02 0.02) = 0.001% QG2 VAL 38 - HB3 LEU 7 9.22 +/- 0.25 0.098% * 0.0945% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 7 11.95 +/- 0.82 0.022% * 0.2721% (0.40 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 7 12.49 +/- 0.28 0.016% * 0.1049% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 7 13.47 +/- 0.31 0.010% * 0.0524% (0.08 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 7 15.84 +/- 0.35 0.004% * 0.1275% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 7 44.51 +/-11.17 0.000% * 0.1924% (0.28 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 379 (0.87, 1.65, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 6.29, residual support = 188.7: O T QD1 LEU 7 - HB2 LEU 7 2.13 +/- 0.07 93.668% * 98.3227% (0.49 6.29 188.69) = 99.991% kept QD1 ILE 9 - HB2 LEU 7 3.41 +/- 0.08 5.685% * 0.1183% (0.19 0.02 0.65) = 0.007% T QD1 LEU 68 - HB2 LEU 7 5.36 +/- 0.43 0.418% * 0.2040% (0.32 0.02 0.02) = 0.001% QD1 LEU 50 - HB2 LEU 7 7.26 +/- 0.30 0.064% * 0.3043% (0.48 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 7 6.53 +/- 0.11 0.114% * 0.0877% (0.14 0.02 0.65) = 0.000% QG2 THR 10 - HB2 LEU 7 8.84 +/- 0.23 0.019% * 0.2465% (0.39 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 7 8.61 +/- 0.20 0.022% * 0.1076% (0.17 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 7 10.87 +/- 0.86 0.006% * 0.2290% (0.36 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 7 12.25 +/- 0.28 0.003% * 0.0786% (0.12 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 7 15.87 +/- 0.32 0.001% * 0.0973% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 7 43.49 +/-11.18 0.000% * 0.2040% (0.32 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.36, 1.65, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 5.45, residual support = 188.7: O HB3 LEU 7 - HB2 LEU 7 1.75 +/- 0.00 99.602% * 98.0883% (0.49 5.45 188.69) = 99.999% kept HB2 LYS+ 20 - HB2 LEU 7 4.44 +/- 0.10 0.381% * 0.1911% (0.26 0.02 17.92) = 0.001% HG LEU 28 - HB2 LEU 7 10.37 +/- 0.38 0.002% * 0.2908% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 7 8.84 +/- 0.23 0.006% * 0.0929% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 7 11.00 +/- 0.27 0.002% * 0.2601% (0.36 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LEU 7 9.11 +/- 0.25 0.005% * 0.0719% (0.10 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 7 11.19 +/- 0.56 0.002% * 0.1911% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 7 14.44 +/- 0.48 0.000% * 0.3150% (0.43 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 7 36.42 +/- 9.22 0.000% * 0.3150% (0.43 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 7 56.86 +/-15.21 0.000% * 0.1121% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 7 59.81 +/-16.15 0.000% * 0.0719% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.65, 1.36, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.492, support = 5.49, residual support = 188.7: O HB2 LEU 7 - HB3 LEU 7 1.75 +/- 0.00 89.025% * 48.1580% (0.49 5.45 188.69) = 88.512% kept O HG LEU 7 - HB3 LEU 7 2.59 +/- 0.34 10.948% * 50.8292% (0.49 5.82 188.69) = 11.488% kept HB VAL 73 - HB3 LEU 7 7.11 +/- 0.17 0.020% * 0.0275% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 LEU 7 10.59 +/- 0.27 0.002% * 0.0608% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 7 9.52 +/- 0.19 0.003% * 0.0256% (0.07 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB3 LEU 7 13.86 +/- 0.92 0.000% * 0.0938% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 7 12.66 +/- 0.42 0.001% * 0.0496% (0.14 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 LEU 7 19.08 +/- 2.53 0.000% * 0.1225% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 7 16.84 +/- 1.11 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 7 23.70 +/- 3.06 0.000% * 0.1547% (0.43 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 LEU 7 55.22 +/-14.33 0.000% * 0.1687% (0.47 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 LEU 7 58.49 +/-15.82 0.000% * 0.1489% (0.42 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 LEU 7 61.27 +/-16.48 0.000% * 0.1295% (0.36 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 383 (1.26, 1.06, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 5.91, residual support = 161.2: O T HG LEU 50 - HB3 LEU 50 2.97 +/- 0.01 67.828% * 83.7058% (0.87 5.96 169.65) = 93.093% kept HB3 LYS+ 58 - HB3 LEU 50 3.46 +/- 0.13 27.863% * 15.0934% (0.18 5.27 46.81) = 6.895% kept HG13 ILE 79 - HB3 LEU 50 5.11 +/- 0.35 2.915% * 0.1606% (0.50 0.02 8.00) = 0.008% HB3 LEU 61 - HB3 LEU 50 6.01 +/- 0.25 1.025% * 0.1606% (0.50 0.02 6.92) = 0.003% HG LEU 31 - HB3 LEU 50 8.22 +/- 0.83 0.190% * 0.2780% (0.86 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LEU 50 9.03 +/- 0.27 0.088% * 0.1431% (0.44 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LEU 50 9.19 +/- 0.30 0.080% * 0.0707% (0.22 0.02 0.02) = 0.000% QG LYS+ 21 - HB3 LEU 50 12.85 +/- 0.25 0.010% * 0.0438% (0.14 0.02 0.02) = 0.000% QG LYS+ 99 - HB3 LEU 50 22.21 +/- 2.31 0.000% * 0.1606% (0.50 0.02 0.02) = 0.000% QB ALA 116 - HB3 LEU 50 50.56 +/-10.38 0.000% * 0.1835% (0.57 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 384 (0.86, 1.06, 46.40 ppm): 14 chemical-shift based assignments, quality = 0.861, support = 5.54, residual support = 169.6: O T QD1 LEU 50 - HB3 LEU 50 2.75 +/- 0.03 97.280% * 97.5282% (0.86 5.54 169.65) = 99.995% kept QD1 LEU 7 - HB3 LEU 50 6.79 +/- 0.88 0.611% * 0.3002% (0.73 0.02 0.02) = 0.002% QG2 ILE 79 - HB3 LEU 50 5.55 +/- 0.20 1.473% * 0.0896% (0.22 0.02 8.00) = 0.001% T QD1 LEU 68 - HB3 LEU 50 7.47 +/- 0.39 0.256% * 0.3223% (0.79 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 50 8.47 +/- 0.26 0.116% * 0.2325% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 9.03 +/- 0.27 0.079% * 0.2743% (0.67 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 50 10.18 +/- 0.27 0.038% * 0.1891% (0.46 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LEU 50 8.76 +/- 0.16 0.094% * 0.0554% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 50 11.36 +/- 0.18 0.020% * 0.0999% (0.24 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 50 13.18 +/- 0.34 0.008% * 0.1749% (0.43 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 50 13.52 +/- 0.19 0.007% * 0.2035% (0.50 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 50 14.94 +/- 0.97 0.004% * 0.3399% (0.83 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 LEU 50 12.17 +/- 0.32 0.013% * 0.0554% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 50 46.89 +/- 9.75 0.000% * 0.1349% (0.33 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 1.84, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.439, support = 6.05, residual support = 94.1: T HB3 LYS+ 58 - HB2 LEU 50 1.91 +/- 0.07 88.637% * 16.6433% (0.17 6.04 46.81) = 61.484% kept O T HG LEU 50 - HB2 LEU 50 2.71 +/- 0.02 11.235% * 82.2508% (0.86 6.05 169.65) = 38.516% kept HG13 ILE 79 - HB2 LEU 50 6.25 +/- 0.31 0.078% * 0.1460% (0.46 0.02 8.00) = 0.000% HB3 LEU 61 - HB2 LEU 50 7.10 +/- 0.24 0.035% * 0.1683% (0.53 0.02 6.92) = 0.000% HG LEU 31 - HB2 LEU 50 9.92 +/- 0.83 0.005% * 0.2750% (0.87 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 9.34 +/- 0.26 0.007% * 0.1408% (0.45 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LEU 50 10.87 +/- 0.29 0.003% * 0.0618% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 50 23.51 +/- 2.34 0.000% * 0.1460% (0.46 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 50 51.60 +/-10.66 0.000% * 0.1683% (0.53 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 386 (0.86, 1.84, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.87, support = 5.58, residual support = 169.7: O T QD1 LEU 50 - HB2 LEU 50 2.11 +/- 0.05 99.791% * 97.6853% (0.87 5.58 169.65) = 100.000% kept QD1 LEU 7 - HB2 LEU 50 7.73 +/- 0.80 0.054% * 0.3065% (0.76 0.02 0.02) = 0.000% T QD1 LEU 68 - HB2 LEU 50 8.53 +/- 0.39 0.024% * 0.3065% (0.76 0.02 0.02) = 0.000% T QG2 ILE 79 - HB2 LEU 50 6.79 +/- 0.17 0.093% * 0.0787% (0.20 0.02 8.00) = 0.000% T QG2 THR 10 - HB2 LEU 50 9.34 +/- 0.26 0.014% * 0.2707% (0.67 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 50 9.50 +/- 0.22 0.012% * 0.2143% (0.53 0.02 0.02) = 0.000% T QG2 ILE 9 - HB2 LEU 50 11.20 +/- 0.23 0.005% * 0.1720% (0.43 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 50 12.31 +/- 0.18 0.003% * 0.0881% (0.22 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 50 14.45 +/- 0.22 0.001% * 0.1859% (0.46 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 50 14.21 +/- 0.33 0.001% * 0.1584% (0.39 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 50 16.25 +/- 0.91 0.001% * 0.3262% (0.81 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 50 13.26 +/- 0.32 0.002% * 0.0619% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 50 48.01 +/- 9.95 0.000% * 0.1453% (0.36 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 387 (5.22, 1.84, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.74, residual support = 169.7: O T HA LEU 50 - HB2 LEU 50 3.00 +/- 0.01 99.941% * 99.7250% (0.86 5.74 169.65) = 100.000% kept T HA ALA 81 - HB2 LEU 50 10.63 +/- 0.21 0.051% * 0.1866% (0.46 0.02 0.02) = 0.000% HA TYR 22 - HB2 LEU 50 14.52 +/- 0.32 0.008% * 0.0884% (0.22 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 388 (5.16, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 6.49, residual support = 188.7: O T HA LEU 7 - HB2 LEU 7 3.00 +/- 0.01 99.944% * 99.8134% (0.50 6.49 188.69) = 100.000% kept HA PHE 51 - HB2 LEU 7 10.48 +/- 0.22 0.056% * 0.1866% (0.30 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 389 (5.16, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 6.1, residual support = 188.7: O T HA LEU 7 - HB3 LEU 7 2.34 +/- 0.02 99.964% * 99.8376% (0.49 6.10 188.69) = 100.000% kept HA PHE 51 - HB3 LEU 7 8.78 +/- 0.19 0.036% * 0.1624% (0.24 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 390 (5.22, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.67, residual support = 169.7: O T HA LEU 50 - HB3 LEU 50 2.59 +/- 0.03 99.949% * 99.7217% (0.86 5.67 169.65) = 100.000% kept T HA ALA 81 - HB3 LEU 50 9.38 +/- 0.21 0.045% * 0.1888% (0.46 0.02 0.02) = 0.000% HA TYR 22 - HB3 LEU 50 13.21 +/- 0.33 0.006% * 0.0895% (0.22 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 391 (5.22, 5.22, 53.19 ppm): 1 diagonal assignment: * HA LEU 50 - HA LEU 50 (0.99) kept Peak 393 (1.84, 5.22, 53.19 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 5.74, residual support = 169.6: O T HB2 LEU 50 - HA LEU 50 3.00 +/- 0.01 97.432% * 98.1777% (0.96 5.74 169.65) = 99.996% kept HB2 LYS+ 58 - HA LEU 50 5.71 +/- 0.10 2.063% * 0.1331% (0.37 0.02 46.81) = 0.003% HG LEU 35 - HA LEU 50 9.50 +/- 0.77 0.112% * 0.1726% (0.48 0.02 0.02) = 0.000% QB LYS+ 32 - HA LEU 50 10.29 +/- 0.36 0.061% * 0.2710% (0.76 0.02 0.02) = 0.000% QB GLU- 60 - HA LEU 50 8.47 +/- 0.33 0.199% * 0.0621% (0.17 0.02 0.02) = 0.000% T HB VAL 82 - HA LEU 50 11.47 +/- 0.25 0.032% * 0.2710% (0.76 0.02 0.02) = 0.000% HB2 LEU 35 - HA LEU 50 10.80 +/- 0.28 0.045% * 0.1726% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LEU 50 12.50 +/- 0.43 0.019% * 0.3181% (0.89 0.02 0.02) = 0.000% HG3 PRO 17 - HA LEU 50 13.28 +/- 0.65 0.014% * 0.2575% (0.72 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 50 13.25 +/- 0.75 0.014% * 0.1095% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LEU 50 14.36 +/- 0.28 0.008% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.26, 5.22, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 5.48, residual support = 169.6: O T HG LEU 50 - HA LEU 50 2.49 +/- 0.06 91.052% * 98.3934% (0.98 5.48 169.65) = 99.985% kept HG13 ILE 79 - HA LEU 50 4.15 +/- 0.21 4.541% * 0.2050% (0.56 0.02 8.00) = 0.010% HB3 LYS+ 58 - HA LEU 50 4.19 +/- 0.08 4.056% * 0.0732% (0.20 0.02 46.81) = 0.003% QG2 THR 10 - HA LEU 50 7.08 +/- 0.27 0.178% * 0.1828% (0.50 0.02 0.02) = 0.000% HG LEU 31 - HA LEU 50 8.40 +/- 0.60 0.071% * 0.3550% (0.97 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 50 8.22 +/- 0.35 0.072% * 0.2050% (0.56 0.02 6.92) = 0.000% HB3 LEU 31 - HA LEU 50 9.82 +/- 0.18 0.024% * 0.0903% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 50 12.40 +/- 0.25 0.006% * 0.0559% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 50 23.35 +/- 2.42 0.000% * 0.2050% (0.56 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 50 50.43 +/-10.88 0.000% * 0.2343% (0.64 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.67, residual support = 169.7: O T HB3 LEU 50 - HA LEU 50 2.59 +/- 0.03 99.529% * 99.1175% (0.96 5.67 169.65) = 99.999% kept QG2 THR 10 - HA LEU 50 7.08 +/- 0.27 0.247% * 0.3566% (0.98 0.02 0.02) = 0.001% QD2 LEU 71 - HA LEU 50 8.56 +/- 0.18 0.078% * 0.3496% (0.96 0.02 0.02) = 0.000% T QB ALA 81 - HA LEU 50 7.70 +/- 0.21 0.147% * 0.1763% (0.48 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.87, 5.22, 53.19 ppm): 11 chemical-shift based assignments, quality = 0.973, support = 5.15, residual support = 169.6: T QD1 LEU 50 - HA LEU 50 3.79 +/- 0.03 89.652% * 97.8831% (0.97 5.16 169.65) = 99.966% kept QD1 LEU 7 - HA LEU 50 6.57 +/- 0.75 4.430% * 0.3797% (0.97 0.02 0.02) = 0.019% QG2 THR 10 - HA LEU 50 7.08 +/- 0.27 2.177% * 0.3018% (0.77 0.02 0.02) = 0.007% QD1 ILE 9 - HA LEU 50 7.24 +/- 0.21 1.884% * 0.1593% (0.41 0.02 0.02) = 0.003% T QD1 LEU 68 - HA LEU 50 8.13 +/- 0.41 0.966% * 0.2661% (0.68 0.02 0.02) = 0.003% T QG2 ILE 9 - HA LEU 50 8.81 +/- 0.23 0.581% * 0.1196% (0.31 0.02 0.02) = 0.001% QG2 VAL 38 - HA LEU 50 10.96 +/- 0.32 0.157% * 0.1196% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 50 14.29 +/- 0.82 0.033% * 0.2960% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 50 12.27 +/- 0.32 0.080% * 0.1077% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 50 13.69 +/- 0.17 0.041% * 0.1321% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 50 46.80 +/-10.24 0.000% * 0.2350% (0.60 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 398 (0.79, 0.79, 25.04 ppm): 1 diagonal assignment: * QD2 LEU 7 - QD2 LEU 7 (1.00) kept Peak 399 (0.79, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 6.95, residual support = 188.7: O T QD2 LEU 7 - HB2 LEU 7 3.19 +/- 0.01 98.895% * 99.4325% (0.50 6.95 188.69) = 99.997% kept T QD2 LEU 28 - HB2 LEU 7 7.42 +/- 0.34 0.654% * 0.2861% (0.50 0.02 0.02) = 0.002% QG2 THR 10 - HB2 LEU 7 8.84 +/- 0.23 0.223% * 0.1635% (0.28 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 LEU 7 9.07 +/- 0.89 0.228% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.71, 0.84, 59.34 ppm): 14 chemical-shift based assignments, quality = 0.199, support = 4.52, residual support = 106.3: QD2 LEU 35 - QG2 ILE 9 1.63 +/- 0.08 78.732% * 20.8408% (0.15 3.12 3.26) = 57.560% kept T QD1 ILE 79 - QG2 ILE 79 2.14 +/- 0.07 16.237% * 74.4929% (0.26 6.42 246.04) = 42.430% kept QD2 LEU 35 - QG2 ILE 79 2.80 +/- 0.49 4.647% * 0.0415% (0.05 0.02 0.02) = 0.007% QG2 VAL 73 - QG2 ILE 79 4.66 +/- 0.23 0.153% * 0.2285% (0.26 0.02 0.02) = 0.001% T QG2 THR 10 - QG2 ILE 9 5.03 +/- 0.08 0.092% * 0.2644% (0.30 0.02 48.00) = 0.001% T QD1 ILE 79 - QG2 ILE 9 6.27 +/- 0.14 0.025% * 0.7477% (0.85 0.02 9.44) = 0.001% QG1 VAL 82 - QG2 ILE 9 6.64 +/- 0.23 0.018% * 0.4627% (0.53 0.02 0.02) = 0.000% T QG2 THR 10 - QG2 ILE 79 5.49 +/- 0.30 0.058% * 0.0821% (0.09 0.02 18.16) = 0.000% QG1 VAL 82 - QG2 ILE 79 6.18 +/- 0.29 0.027% * 0.1436% (0.16 0.02 0.02) = 0.000% QG2 VAL 73 - QG2 ILE 9 8.26 +/- 0.14 0.005% * 0.7362% (0.84 0.02 0.02) = 0.000% QD1 LEU 57 - QG2 ILE 79 8.76 +/- 0.42 0.003% * 0.2321% (0.26 0.02 0.02) = 0.000% QD1 LEU 57 - QG2 ILE 9 11.19 +/- 0.51 0.001% * 0.7477% (0.85 0.02 0.02) = 0.000% QG2 VAL 4 - QG2 ILE 9 12.25 +/- 0.15 0.000% * 0.7477% (0.85 0.02 0.02) = 0.000% QG2 VAL 4 - QG2 ILE 79 10.80 +/- 0.20 0.001% * 0.2321% (0.26 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 405 (1.45, 0.84, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.686, support = 4.75, residual support = 131.7: O T HG13 ILE 9 - QG2 ILE 9 2.20 +/- 0.32 54.637% * 77.7531% (0.80 4.43 107.06) = 82.238% kept O T HG12 ILE 79 - QG2 ILE 79 2.25 +/- 0.04 44.318% * 20.7000% (0.15 6.20 246.04) = 17.759% kept T HG13 ILE 9 - QG2 ILE 79 4.81 +/- 0.34 0.469% * 0.1089% (0.25 0.02 9.44) = 0.001% T HG2 ARG+ 78 - QG2 ILE 79 5.38 +/- 0.31 0.257% * 0.1156% (0.26 0.02 78.43) = 0.001% T HG2 ARG+ 78 - QG2 ILE 9 6.55 +/- 0.33 0.079% * 0.3725% (0.85 0.02 0.02) = 0.001% T HG12 ILE 79 - QG2 ILE 9 6.67 +/- 0.16 0.065% * 0.2152% (0.49 0.02 9.44) = 0.000% QB ALA 13 - QG2 ILE 9 5.97 +/- 0.12 0.128% * 0.1057% (0.24 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 79 7.97 +/- 0.17 0.022% * 0.1179% (0.27 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.19 +/- 0.26 0.002% * 0.3799% (0.87 0.02 0.02) = 0.000% QB ALA 13 - QG2 ILE 79 8.87 +/- 0.13 0.012% * 0.0328% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 79 9.33 +/- 0.71 0.010% * 0.0233% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 9 13.17 +/- 0.78 0.001% * 0.0752% (0.17 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.49, 0.84, 59.34 ppm): 16 chemical-shift based assignments, quality = 0.436, support = 4.87, residual support = 163.6: O HG12 ILE 9 - QG2 ILE 9 3.04 +/- 0.29 16.300% * 85.3066% (0.69 3.95 107.06) = 59.289% kept O T HG12 ILE 79 - QG2 ILE 79 2.25 +/- 0.04 82.658% * 11.5494% (0.06 6.20 246.04) = 40.704% kept HG12 ILE 9 - QG2 ILE 79 5.20 +/- 0.23 0.555% * 0.1340% (0.22 0.02 9.44) = 0.003% T HG12 ILE 79 - QG2 ILE 9 6.67 +/- 0.16 0.122% * 0.1200% (0.19 0.02 9.44) = 0.001% T HB3 ARG+ 47 - QG2 ILE 9 8.63 +/- 0.37 0.027% * 0.5101% (0.82 0.02 0.02) = 0.001% T HB3 ARG+ 47 - QG2 ILE 79 7.18 +/- 0.44 0.082% * 0.1583% (0.25 0.02 0.02) = 0.001% QG LYS+ 33 - QG2 ILE 9 9.08 +/- 0.38 0.020% * 0.5344% (0.86 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 79 7.97 +/- 0.17 0.042% * 0.1524% (0.25 0.02 0.02) = 0.000% QD LYS+ 32 - QG2 ILE 79 6.95 +/- 0.57 0.110% * 0.0571% (0.09 0.02 0.25) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.87 +/- 0.21 0.012% * 0.3915% (0.63 0.02 0.65) = 0.000% QD LYS+ 32 - QG2 ILE 9 9.15 +/- 0.35 0.019% * 0.1839% (0.30 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 79 8.97 +/- 0.26 0.021% * 0.1659% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 79 9.57 +/- 0.21 0.014% * 0.1215% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.19 +/- 0.26 0.003% * 0.4910% (0.79 0.02 0.02) = 0.000% QD LYS+ 21 - QG2 ILE 9 10.62 +/- 0.14 0.007% * 0.0944% (0.15 0.02 0.65) = 0.000% QD LYS+ 21 - QG2 ILE 79 10.20 +/- 0.18 0.009% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 407 (2.01, 0.84, 59.34 ppm): 30 chemical-shift based assignments, quality = 0.577, support = 5.12, residual support = 137.6: O T HB ILE 9 - QG2 ILE 9 2.11 +/- 0.01 46.201% * 54.8447% (0.75 4.84 107.06) = 70.129% kept O T HB ILE 79 - QG2 ILE 79 2.11 +/- 0.01 45.908% * 19.9951% (0.20 6.79 246.04) = 25.405% kept T QB MET 18 - QG2 ILE 9 2.89 +/- 0.14 7.207% * 22.3727% (0.49 3.03 33.04) = 4.463% T HB ILE 79 - QG2 ILE 9 5.07 +/- 0.13 0.241% * 0.1896% (0.63 0.02 9.44) = 0.001% HB3 LYS+ 34 - QG2 ILE 9 6.55 +/- 0.36 0.056% * 0.2520% (0.84 0.02 0.02) = 0.000% T HB ILE 9 - QG2 ILE 79 5.60 +/- 0.21 0.135% * 0.0703% (0.23 0.02 9.44) = 0.000% HG3 MET 46 - QG2 ILE 9 7.45 +/- 0.20 0.024% * 0.2588% (0.86 0.02 0.02) = 0.000% T QB MET 18 - QG2 ILE 79 6.23 +/- 0.19 0.071% * 0.0459% (0.15 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 8.07 +/- 0.17 0.015% * 0.1584% (0.53 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 79 7.67 +/- 0.71 0.027% * 0.0803% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 ILE 79 7.41 +/- 0.23 0.025% * 0.0782% (0.26 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 79 7.97 +/- 0.60 0.018% * 0.0794% (0.26 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 79 7.02 +/- 0.14 0.034% * 0.0160% (0.05 0.02 3.93) = 0.000% T HB3 MET 26 - QG2 ILE 79 8.38 +/- 0.48 0.012% * 0.0395% (0.13 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 9 11.68 +/- 0.59 0.002% * 0.2560% (0.85 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 9 8.57 +/- 0.30 0.010% * 0.0353% (0.12 0.02 0.14) = 0.000% HB2 GLU- 19 - QG2 ILE 79 9.66 +/- 0.33 0.005% * 0.0492% (0.16 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 9 11.45 +/- 0.30 0.002% * 0.1271% (0.42 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 10.49 +/- 0.21 0.003% * 0.0517% (0.17 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 17.73 +/- 2.31 0.000% * 0.1896% (0.63 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 79 10.86 +/- 0.41 0.003% * 0.0110% (0.04 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 16.86 +/- 1.35 0.000% * 0.0891% (0.30 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 21.17 +/- 3.90 0.000% * 0.1996% (0.66 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 16.22 +/- 1.98 0.000% * 0.0589% (0.20 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 18.12 +/- 2.16 0.000% * 0.1074% (0.36 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 14.26 +/- 1.11 0.001% * 0.0276% (0.09 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 15.39 +/- 2.05 0.000% * 0.0333% (0.11 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 20.86 +/- 3.26 0.000% * 0.0619% (0.21 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 40.73 +/-10.94 0.000% * 0.1689% (0.56 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 42.42 +/- 9.88 0.000% * 0.0524% (0.17 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 408 (5.53, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.763, support = 4.77, residual support = 105.0: O T HA ILE 9 - QG2 ILE 9 2.28 +/- 0.04 88.936% * 86.2205% (0.78 4.86 107.06) = 98.051% kept T HA ILE 9 - QG2 ILE 79 3.27 +/- 0.20 11.064% * 13.7795% (0.24 2.50 9.44) = 1.949% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 409 (3.82, 3.82, 58.69 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (0.97) kept Peak 410 (0.33, 3.82, 58.69 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.1, residual support = 227.8: T QD2 LEU 31 - HA LEU 31 2.26 +/- 0.23 100.000% *100.0000% (0.82 6.10 227.82) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.65, 3.82, 58.69 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 6.22, residual support = 227.7: T QD1 LEU 31 - HA LEU 31 3.77 +/- 0.25 89.800% * 99.4198% (0.94 6.22 227.82) = 99.965% kept QD1 ILE 48 - HA LEU 31 5.63 +/- 0.30 9.197% * 0.3311% (0.98 0.02 0.02) = 0.034% QG1 VAL 4 - HA LEU 31 8.56 +/- 0.23 0.672% * 0.1243% (0.37 0.02 0.02) = 0.001% QB ALA 24 - HA LEU 31 10.12 +/- 0.19 0.245% * 0.0511% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 31 12.11 +/- 0.31 0.087% * 0.0738% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 412 (1.27, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.554, support = 5.98, residual support = 227.8: O T HB3 LEU 31 - HA LEU 31 2.39 +/- 0.16 87.503% * 40.2413% (0.51 5.98 227.82) = 82.949% kept O T HG LEU 31 - HA LEU 31 3.39 +/- 0.30 12.382% * 58.4533% (0.75 5.98 227.82) = 17.050% kept HG13 ILE 79 - HA LEU 31 8.21 +/- 0.15 0.056% * 0.2219% (0.85 0.02 0.10) = 0.000% QG LYS+ 21 - HA LEU 31 9.10 +/- 0.41 0.030% * 0.0960% (0.37 0.02 0.02) = 0.000% HG LEU 50 - HA LEU 31 12.09 +/- 0.17 0.006% * 0.2362% (0.90 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 31 10.48 +/- 0.31 0.013% * 0.0711% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 31 12.11 +/- 0.31 0.005% * 0.1234% (0.47 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 31 16.80 +/- 2.69 0.001% * 0.2219% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 31 14.54 +/- 0.27 0.002% * 0.0591% (0.23 0.02 0.02) = 0.000% QG LYS+ 92 - HA LEU 31 16.98 +/- 1.24 0.001% * 0.0395% (0.15 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 31 44.46 +/- 9.33 0.000% * 0.2362% (0.90 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 413 (2.05, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 6.31, residual support = 227.8: O T HB2 LEU 31 - HA LEU 31 2.97 +/- 0.12 99.083% * 98.3939% (0.82 6.31 227.82) = 99.999% kept HB VAL 38 - HA LEU 31 8.64 +/- 0.25 0.173% * 0.3117% (0.82 0.02 0.02) = 0.001% HB VAL 43 - HA LEU 31 7.97 +/- 0.87 0.325% * 0.1400% (0.37 0.02 0.02) = 0.000% HB ILE 79 - HA LEU 31 7.73 +/- 0.18 0.331% * 0.0576% (0.15 0.02 0.10) = 0.000% QB MET 18 - HA LEU 31 10.50 +/- 0.21 0.053% * 0.0930% (0.24 0.02 0.02) = 0.000% HG3 GLN 49 - HA LEU 31 14.10 +/- 0.36 0.009% * 0.2414% (0.63 0.02 0.02) = 0.000% QG MET 96 - HA LEU 31 14.22 +/- 1.38 0.010% * 0.1673% (0.44 0.02 0.02) = 0.000% HB VAL 97 - HA LEU 31 15.46 +/- 2.72 0.010% * 0.1400% (0.37 0.02 0.02) = 0.000% QB LYS+ 99 - HA LEU 31 16.04 +/- 2.57 0.006% * 0.0576% (0.15 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 31 21.20 +/- 0.38 0.001% * 0.3237% (0.85 0.02 0.02) = 0.000% HB VAL 114 - HA LEU 31 47.44 +/-10.78 0.000% * 0.0738% (0.19 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 414 (1.29, 1.29, 40.90 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (0.32) kept Peak 415 (2.06, 2.06, 40.90 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (0.32) kept Peak 416 (0.33, 1.29, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.08, residual support = 227.8: O T QD2 LEU 31 - HB3 LEU 31 2.41 +/- 0.23 100.000% *100.0000% (0.31 6.08 227.82) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 417 (0.65, 1.29, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.313, support = 6.19, residual support = 227.8: O T QD1 LEU 31 - HB3 LEU 31 2.73 +/- 0.36 97.969% * 99.4875% (0.31 6.19 227.82) = 99.994% kept T QD1 ILE 48 - HB3 LEU 31 5.42 +/- 0.47 1.860% * 0.3270% (0.32 0.02 0.02) = 0.006% T QG1 VAL 4 - HB3 LEU 31 8.44 +/- 0.36 0.152% * 0.1118% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 31 11.88 +/- 0.31 0.018% * 0.0737% (0.07 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 418 (3.82, 1.29, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 5.98, residual support = 227.8: O T HA LEU 31 - HB3 LEU 31 2.39 +/- 0.16 99.810% * 99.3398% (0.31 5.98 227.82) = 100.000% kept HA1 GLY 64 - HB3 LEU 31 7.21 +/- 0.53 0.189% * 0.1272% (0.12 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 31 21.58 +/- 3.75 0.000% * 0.0755% (0.07 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 31 19.11 +/- 0.38 0.000% * 0.0594% (0.06 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 31 35.84 +/- 7.43 0.000% * 0.1520% (0.14 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 31 41.44 +/- 9.03 0.000% * 0.2462% (0.23 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 419 (3.82, 2.06, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.31, residual support = 227.8: O T HA LEU 31 - HB2 LEU 31 2.97 +/- 0.12 98.664% * 99.1887% (0.31 6.31 227.82) = 99.997% kept T HA1 GLY 64 - HB2 LEU 31 6.19 +/- 0.31 1.333% * 0.1944% (0.19 0.02 0.02) = 0.003% QB SER 103 - HB2 LEU 31 21.17 +/- 3.71 0.002% * 0.1318% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 31 19.43 +/- 0.36 0.001% * 0.1093% (0.11 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 31 41.62 +/- 8.64 0.000% * 0.2959% (0.30 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 31 35.80 +/- 7.15 0.000% * 0.0799% (0.08 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.29, 2.06, 40.90 ppm): 12 chemical-shift based assignments, quality = 0.32, support = 6.28, residual support = 227.8: O HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 90.059% * 98.0204% (0.32 6.28 227.82) = 99.994% kept O T HG LEU 31 - HB2 LEU 31 2.55 +/- 0.10 9.818% * 0.0547% (0.06 0.02 227.82) = 0.006% HG12 ILE 48 - HB2 LEU 31 5.73 +/- 0.66 0.099% * 0.2144% (0.22 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LEU 31 7.34 +/- 0.15 0.017% * 0.2607% (0.27 0.02 0.10) = 0.000% QG LYS+ 21 - HB2 LEU 31 10.55 +/- 0.34 0.002% * 0.3012% (0.31 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 31 10.47 +/- 0.13 0.002% * 0.0963% (0.10 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 11.61 +/- 0.45 0.001% * 0.1360% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 LEU 31 12.25 +/- 0.33 0.001% * 0.0963% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 31 12.32 +/- 0.24 0.001% * 0.0942% (0.10 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LEU 31 14.84 +/- 1.35 0.000% * 0.2266% (0.23 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 31 16.45 +/- 2.34 0.000% * 0.2607% (0.27 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 31 45.76 +/- 8.95 0.000% * 0.2385% (0.24 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 421 (0.65, 2.06, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.313, support = 6.54, residual support = 227.8: O T QD1 LEU 31 - HB2 LEU 31 2.22 +/- 0.22 98.068% * 99.5145% (0.31 6.54 227.82) = 99.994% kept QD1 ILE 48 - HB2 LEU 31 4.44 +/- 0.47 1.903% * 0.3098% (0.32 0.02 0.02) = 0.006% QG1 VAL 4 - HB2 LEU 31 9.73 +/- 0.36 0.024% * 0.1059% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 11.61 +/- 0.45 0.005% * 0.0698% (0.07 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.33, 2.06, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.33, residual support = 227.8: O T QD2 LEU 31 - HB2 LEU 31 3.17 +/- 0.10 100.000% *100.0000% (0.31 6.33 227.82) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 423 (1.26, 1.26, 27.31 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (1.00) kept Peak 424 (0.66, 1.26, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 6.19, residual support = 227.8: O T QD1 LEU 31 - HG LEU 31 2.10 +/- 0.02 93.949% * 99.5211% (1.00 6.19 227.82) = 99.980% kept QD1 ILE 48 - HG LEU 31 3.79 +/- 0.86 6.029% * 0.3157% (0.98 0.02 0.02) = 0.020% QG1 VAL 4 - HG LEU 31 9.39 +/- 0.65 0.014% * 0.0896% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 31 9.95 +/- 0.52 0.009% * 0.0736% (0.23 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 425 (0.33, 1.26, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.08, residual support = 227.8: O T QD2 LEU 31 - HG LEU 31 2.11 +/- 0.02 100.000% *100.0000% (0.96 6.08 227.82) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 426 (2.06, 1.26, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 6.28, residual support = 227.8: O T HB2 LEU 31 - HG LEU 31 2.55 +/- 0.10 99.755% * 98.7024% (0.92 6.28 227.82) = 99.999% kept HB VAL 38 - HG LEU 31 8.68 +/- 1.14 0.092% * 0.3143% (0.92 0.02 0.02) = 0.000% HB VAL 43 - HG LEU 31 8.74 +/- 1.23 0.095% * 0.1657% (0.49 0.02 0.02) = 0.000% HG3 GLN 49 - HG LEU 31 11.01 +/- 0.47 0.016% * 0.1791% (0.53 0.02 0.02) = 0.000% QB MET 18 - HG LEU 31 9.72 +/- 0.51 0.036% * 0.0596% (0.18 0.02 0.02) = 0.000% QG MET 96 - HG LEU 31 14.67 +/- 1.30 0.003% * 0.1161% (0.34 0.02 0.02) = 0.000% HB VAL 97 - HG LEU 31 15.89 +/- 2.52 0.003% * 0.0947% (0.28 0.02 0.02) = 0.000% HB2 GLN 56 - HG LEU 31 18.16 +/- 0.72 0.001% * 0.3220% (0.95 0.02 0.02) = 0.000% HB VAL 114 - HG LEU 31 49.46 +/-10.82 0.000% * 0.0461% (0.14 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 427 (3.82, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.98, residual support = 227.8: O T HA LEU 31 - HG LEU 31 3.39 +/- 0.30 99.450% * 99.1882% (0.99 5.98 227.82) = 99.999% kept HA1 GLY 64 - HG LEU 31 8.32 +/- 0.27 0.540% * 0.1895% (0.57 0.02 0.02) = 0.001% HD2 PRO 17 - HG LEU 31 17.19 +/- 0.49 0.006% * 0.1033% (0.31 0.02 0.02) = 0.000% QB SER 103 - HG LEU 31 22.29 +/- 3.95 0.003% * 0.1256% (0.38 0.02 0.02) = 0.000% QB SER 113 - HG LEU 31 41.97 +/- 9.18 0.000% * 0.3002% (0.90 0.02 0.02) = 0.000% HA2 GLY 108 - HG LEU 31 36.53 +/- 7.76 0.000% * 0.0931% (0.28 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.66, 0.66, 26.34 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 429 (0.33, 0.66, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 6.33, residual support = 227.8: O T QD2 LEU 31 - QD1 LEU 31 2.06 +/- 0.06 100.000% *100.0000% (0.92 6.33 227.82) = 100.000% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 430 (1.26, 0.66, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.19, residual support = 227.8: O T HG LEU 31 - QD1 LEU 31 2.10 +/- 0.02 77.953% * 98.7797% (1.00 6.19 227.82) = 99.983% kept O T HB3 LEU 31 - QD1 LEU 31 2.73 +/- 0.36 20.058% * 0.0493% (0.15 0.02 227.82) = 0.013% HG13 ILE 79 - QD1 LEU 31 4.18 +/- 0.65 1.724% * 0.1314% (0.41 0.02 0.10) = 0.003% HB3 LEU 61 - QD1 LEU 31 6.03 +/- 0.46 0.156% * 0.2321% (0.73 0.02 0.02) = 0.000% HG LEU 50 - QD1 LEU 31 7.00 +/- 0.60 0.062% * 0.2951% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 31 7.89 +/- 0.28 0.029% * 0.1650% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 31 8.68 +/- 0.46 0.016% * 0.0603% (0.19 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 31 14.97 +/- 2.08 0.001% * 0.1314% (0.41 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 31 38.74 +/- 7.99 0.000% * 0.1556% (0.49 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 431 (2.06, 0.66, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.54, residual support = 227.8: O T HB2 LEU 31 - QD1 LEU 31 2.22 +/- 0.22 98.808% * 98.9214% (0.99 6.54 227.82) = 99.999% kept HB2 LEU 28 - QD1 LEU 31 4.98 +/- 0.32 0.902% * 0.0471% (0.15 0.02 29.85) = 0.000% HB VAL 43 - QD1 LEU 31 7.55 +/- 1.27 0.146% * 0.2444% (0.80 0.02 0.02) = 0.000% HB VAL 38 - QD1 LEU 31 7.75 +/- 0.59 0.085% * 0.3025% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - QD1 LEU 31 8.17 +/- 0.33 0.050% * 0.0761% (0.25 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 31 14.27 +/- 0.47 0.002% * 0.2992% (0.98 0.02 0.02) = 0.000% QG MET 96 - QD1 LEU 31 12.01 +/- 1.15 0.006% * 0.0413% (0.14 0.02 0.02) = 0.000% HG3 GLN 56 - QD1 LEU 31 15.20 +/- 0.82 0.001% * 0.0680% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 432 (3.82, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.22, residual support = 227.8: T HA LEU 31 - QD1 LEU 31 3.77 +/- 0.25 95.397% * 99.1769% (0.98 6.22 227.82) = 99.990% kept HA1 GLY 64 - QD1 LEU 31 6.42 +/- 0.37 4.555% * 0.1972% (0.61 0.02 0.02) = 0.009% HD2 PRO 17 - QD1 LEU 31 14.32 +/- 0.43 0.033% * 0.1109% (0.34 0.02 0.02) = 0.000% QB SER 103 - QD1 LEU 31 18.84 +/- 3.60 0.013% * 0.1337% (0.41 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 31 35.42 +/- 7.87 0.001% * 0.3002% (0.92 0.02 0.02) = 0.000% HA2 GLY 108 - QD1 LEU 31 30.95 +/- 6.52 0.001% * 0.0811% (0.25 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 433 (0.33, 0.33, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 434 (0.65, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.33, residual support = 227.8: O T QD1 LEU 31 - QD2 LEU 31 2.06 +/- 0.06 97.934% * 99.3683% (0.92 6.33 227.82) = 99.993% kept QD1 ILE 48 - QD2 LEU 31 4.15 +/- 0.43 1.918% * 0.3373% (0.99 0.02 0.02) = 0.007% QG1 VAL 4 - QD2 LEU 31 6.63 +/- 0.38 0.095% * 0.1526% (0.45 0.02 0.02) = 0.000% QB ALA 24 - QD2 LEU 31 8.08 +/- 0.34 0.028% * 0.0673% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 31 8.29 +/- 0.36 0.024% * 0.0746% (0.22 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 435 (1.26, 0.33, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 6.08, residual support = 227.8: O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.02 66.456% * 80.7924% (0.99 6.08 227.82) = 90.083% kept O T HB3 LEU 31 - QD2 LEU 31 2.41 +/- 0.23 32.561% * 18.1478% (0.22 6.08 227.82) = 9.914% kept HG13 ILE 79 - QD2 LEU 31 4.34 +/- 0.27 0.916% * 0.1411% (0.53 0.02 0.10) = 0.002% HG LEU 50 - QD2 LEU 31 7.91 +/- 0.24 0.024% * 0.2629% (0.98 0.02 0.02) = 0.000% HB3 LEU 61 - QD2 LEU 31 8.33 +/- 0.33 0.018% * 0.1627% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 31 8.29 +/- 0.36 0.019% * 0.1361% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 31 10.28 +/- 0.27 0.005% * 0.0533% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 31 15.68 +/- 2.17 0.001% * 0.1411% (0.53 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 31 37.93 +/- 8.40 0.000% * 0.1627% (0.61 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 436 (2.06, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.33, residual support = 227.8: O T HB2 LEU 31 - QD2 LEU 31 3.17 +/- 0.10 97.421% * 98.7996% (0.95 6.33 227.82) = 99.995% kept HB VAL 38 - QD2 LEU 31 6.66 +/- 0.26 1.194% * 0.3123% (0.95 0.02 0.02) = 0.004% HB VAL 43 - QD2 LEU 31 7.99 +/- 0.98 0.487% * 0.1737% (0.53 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 31 7.16 +/- 0.19 0.756% * 0.0509% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - QD2 LEU 31 10.15 +/- 0.42 0.095% * 0.1607% (0.49 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 31 15.53 +/- 0.34 0.007% * 0.3186% (0.97 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 31 13.33 +/- 1.12 0.021% * 0.1019% (0.31 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 31 14.45 +/- 2.24 0.018% * 0.0823% (0.25 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 437 (3.82, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.1, residual support = 227.8: T HA LEU 31 - QD2 LEU 31 2.26 +/- 0.23 99.944% * 99.1609% (0.98 6.10 227.82) = 100.000% kept HA1 GLY 64 - QD2 LEU 31 8.18 +/- 0.26 0.052% * 0.2011% (0.61 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 31 13.50 +/- 0.28 0.003% * 0.1131% (0.34 0.02 0.02) = 0.000% QB SER 103 - QD2 LEU 31 18.78 +/- 3.57 0.001% * 0.1363% (0.41 0.02 0.02) = 0.000% QB SER 113 - QD2 LEU 31 34.52 +/- 8.19 0.000% * 0.3060% (0.92 0.02 0.02) = 0.000% HA2 GLY 108 - QD2 LEU 31 30.18 +/- 6.92 0.000% * 0.0827% (0.25 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.27, 4.27, 55.46 ppm): 2 diagonal assignments: * HA LEU 35 - HA LEU 35 (0.68) kept HA LEU 71 - HA LEU 71 (0.37) kept Peak 439 (0.60, 4.27, 55.46 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 6.31, residual support = 242.4: T QD1 LEU 35 - HA LEU 35 3.28 +/- 0.61 93.382% * 98.9451% (0.68 6.31 242.46) = 99.984% kept QD2 LEU 68 - HA LEU 71 5.73 +/- 0.39 5.621% * 0.2405% (0.52 0.02 45.01) = 0.015% QD2 LEU 68 - HA LEU 35 10.27 +/- 0.38 0.140% * 0.2719% (0.59 0.02 0.02) = 0.000% T QB ALA 24 - HA LEU 71 8.53 +/- 0.10 0.445% * 0.0856% (0.19 0.02 0.02) = 0.000% T QD1 LEU 35 - HA LEU 71 11.69 +/- 0.36 0.075% * 0.2772% (0.60 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 35 9.11 +/- 0.30 0.309% * 0.0441% (0.10 0.02 3.17) = 0.000% QB ALA 24 - HA LEU 35 14.92 +/- 0.24 0.015% * 0.0967% (0.21 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 15.32 +/- 0.36 0.013% * 0.0390% (0.08 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 440 (0.73, 4.27, 55.46 ppm): 16 chemical-shift based assignments, quality = 0.546, support = 6.44, residual support = 242.5: T QD2 LEU 35 - HA LEU 35 2.09 +/- 0.20 95.636% * 97.7091% (0.55 6.44 242.46) = 99.996% kept QD1 LEU 61 - HA LEU 71 3.85 +/- 0.93 4.072% * 0.0835% (0.15 0.02 0.29) = 0.004% QG2 ILE 48 - HA LEU 35 7.34 +/- 0.28 0.060% * 0.2750% (0.50 0.02 0.02) = 0.000% QG2 VAL 73 - HA LEU 71 6.81 +/- 0.07 0.091% * 0.1143% (0.21 0.02 4.80) = 0.000% QG2 ILE 48 - HA LEU 71 8.01 +/- 0.26 0.036% * 0.2433% (0.44 0.02 0.02) = 0.000% QD1 ILE 79 - HA LEU 71 7.74 +/- 0.17 0.042% * 0.1257% (0.23 0.02 0.02) = 0.000% QD1 ILE 79 - HA LEU 35 8.38 +/- 0.29 0.027% * 0.1421% (0.26 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 35 9.11 +/- 0.30 0.016% * 0.1482% (0.27 0.02 3.17) = 0.000% QG2 VAL 73 - HA LEU 35 10.36 +/- 0.33 0.008% * 0.1292% (0.23 0.02 0.02) = 0.000% QD1 LEU 61 - HA LEU 35 11.98 +/- 1.15 0.004% * 0.0944% (0.17 0.02 0.02) = 0.000% T QD2 LEU 35 - HA LEU 71 13.68 +/- 0.35 0.001% * 0.2683% (0.48 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 71 12.34 +/- 0.61 0.003% * 0.1257% (0.23 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 71 13.92 +/- 0.17 0.001% * 0.1257% (0.23 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 35 14.33 +/- 0.33 0.001% * 0.1421% (0.26 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 35 15.14 +/- 0.71 0.001% * 0.1421% (0.26 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 15.32 +/- 0.36 0.001% * 0.1311% (0.24 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 441 (1.35, 1.35, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 35 - HB3 LEU 35 (0.58) kept Peak 442 (1.82, 1.82, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 35 - HB2 LEU 35 (1.00) kept Peak 443 (0.73, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.735, support = 6.95, residual support = 242.4: O T QD2 LEU 35 - HB3 LEU 35 2.86 +/- 0.41 96.176% * 99.2460% (0.73 6.95 242.46) = 99.991% kept QG2 ILE 48 - HB3 LEU 35 5.44 +/- 0.30 2.884% * 0.2733% (0.70 0.02 0.02) = 0.008% QD1 ILE 79 - HB3 LEU 35 6.99 +/- 0.23 0.572% * 0.0586% (0.15 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 35 8.43 +/- 0.50 0.171% * 0.1204% (0.31 0.02 3.17) = 0.000% QD1 LEU 61 - HB3 LEU 35 10.21 +/- 1.17 0.089% * 0.1327% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 35 9.51 +/- 0.33 0.091% * 0.0518% (0.13 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 LEU 35 13.35 +/- 0.77 0.011% * 0.0586% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 35 14.91 +/- 0.49 0.006% * 0.0586% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.60, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 7.0, residual support = 242.5: O T QD1 LEU 35 - HB3 LEU 35 2.64 +/- 0.50 99.720% * 99.5770% (0.75 7.00 242.46) = 100.000% kept QD2 LEU 68 - HB3 LEU 35 9.32 +/- 0.59 0.071% * 0.2299% (0.61 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 35 8.43 +/- 0.50 0.191% * 0.0411% (0.11 0.02 3.17) = 0.000% QG1 VAL 4 - HB3 LEU 35 12.49 +/- 0.42 0.013% * 0.0443% (0.12 0.02 0.02) = 0.000% QB ALA 24 - HB3 LEU 35 14.57 +/- 0.37 0.005% * 0.1077% (0.29 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.82, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 6.63, residual support = 242.5: O T HB2 LEU 35 - HB3 LEU 35 1.75 +/- 0.00 87.409% * 50.7524% (0.76 6.66 242.46) = 88.640% kept O T HG LEU 35 - HB3 LEU 35 2.47 +/- 0.12 11.649% * 48.8024% (0.76 6.41 242.46) = 11.359% kept QB LYS+ 32 - HB3 LEU 35 4.12 +/- 0.54 0.750% * 0.0267% (0.13 0.02 52.88) = 0.000% HB3 MET 46 - HB3 LEU 35 5.39 +/- 0.51 0.126% * 0.1410% (0.70 0.02 0.02) = 0.000% T HG2 LYS+ 32 - HB3 LEU 35 6.33 +/- 0.76 0.055% * 0.1223% (0.61 0.02 52.88) = 0.000% HB VAL 82 - HB3 LEU 35 8.24 +/- 0.75 0.010% * 0.0267% (0.13 0.02 0.26) = 0.000% HB2 LEU 50 - HB3 LEU 35 13.05 +/- 0.24 0.001% * 0.1049% (0.52 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 35 15.16 +/- 0.70 0.000% * 0.0236% (0.12 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.35, 1.82, 42.52 ppm): 12 chemical-shift based assignments, quality = 0.724, support = 6.66, residual support = 242.5: O HB3 LEU 35 - HB2 LEU 35 1.75 +/- 0.00 99.925% * 97.1719% (0.72 6.66 242.46) = 100.000% kept HB2 LYS+ 20 - HB2 LEU 35 7.68 +/- 0.27 0.015% * 0.3982% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 35 6.78 +/- 0.30 0.031% * 0.1240% (0.31 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 35 8.91 +/- 0.89 0.007% * 0.3982% (0.99 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 35 8.43 +/- 0.76 0.010% * 0.1153% (0.29 0.02 3.17) = 0.000% HB3 LEU 7 - HB2 LEU 35 9.62 +/- 0.43 0.004% * 0.2760% (0.68 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 35 10.18 +/- 0.31 0.003% * 0.3603% (0.89 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 35 9.63 +/- 1.25 0.006% * 0.1002% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 35 14.35 +/- 0.36 0.000% * 0.2531% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 35 15.48 +/- 0.36 0.000% * 0.1508% (0.37 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 35 32.16 +/- 8.68 0.000% * 0.3603% (0.89 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 35 57.90 +/-13.28 0.000% * 0.2917% (0.72 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 447 (0.73, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 6.69, residual support = 242.4: O T QD2 LEU 35 - HB2 LEU 35 2.71 +/- 0.43 96.253% * 99.2168% (0.96 6.69 242.46) = 99.991% kept QG2 ILE 48 - HB2 LEU 35 5.47 +/- 0.49 2.896% * 0.2839% (0.92 0.02 0.02) = 0.009% QD1 ILE 79 - HB2 LEU 35 6.96 +/- 0.34 0.548% * 0.0609% (0.20 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 35 8.43 +/- 0.76 0.115% * 0.1251% (0.41 0.02 3.17) = 0.000% QD1 LEU 61 - HB2 LEU 35 10.24 +/- 1.22 0.073% * 0.1379% (0.45 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 35 9.41 +/- 0.56 0.099% * 0.0539% (0.17 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 LEU 35 13.44 +/- 0.62 0.009% * 0.0609% (0.20 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 35 14.74 +/- 0.51 0.006% * 0.0609% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 448 (0.60, 1.82, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 6.6, residual support = 242.5: O T QD1 LEU 35 - HB2 LEU 35 2.50 +/- 0.31 99.824% * 99.5516% (0.99 6.60 242.46) = 100.000% kept QD2 LEU 68 - HB2 LEU 35 9.25 +/- 0.85 0.045% * 0.2436% (0.80 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 35 8.43 +/- 0.76 0.120% * 0.0436% (0.14 0.02 3.17) = 0.000% QG1 VAL 4 - HB2 LEU 35 12.31 +/- 0.46 0.008% * 0.0469% (0.15 0.02 0.02) = 0.000% QB ALA 24 - HB2 LEU 35 14.44 +/- 0.69 0.003% * 0.1142% (0.37 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.27, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 6.31, residual support = 242.5: O T HA LEU 35 - HB3 LEU 35 2.83 +/- 0.19 99.947% * 98.9056% (0.76 6.31 242.46) = 100.000% kept HB THR 62 - HB3 LEU 35 12.60 +/- 1.28 0.019% * 0.3023% (0.73 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LEU 35 12.73 +/- 0.66 0.015% * 0.0781% (0.19 0.02 0.02) = 0.000% HA MET 26 - HB3 LEU 35 13.22 +/- 0.57 0.012% * 0.0781% (0.19 0.02 0.02) = 0.000% T HA LEU 71 - HB3 LEU 35 15.86 +/- 0.46 0.004% * 0.1900% (0.46 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 35 16.42 +/- 1.00 0.003% * 0.0781% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 LEU 35 36.56 +/- 9.67 0.000% * 0.1525% (0.37 0.02 0.02) = 0.000% HA THR 111 - HB3 LEU 35 41.17 +/-10.19 0.000% * 0.2152% (0.52 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.27, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 6.2, residual support = 242.5: O T HA LEU 35 - HB2 LEU 35 2.74 +/- 0.24 99.952% * 98.8862% (1.00 6.20 242.46) = 100.000% kept HB THR 62 - HB2 LEU 35 12.82 +/- 1.14 0.013% * 0.3077% (0.96 0.02 0.02) = 0.000% HB2 SER 27 - HB2 LEU 35 12.73 +/- 1.04 0.016% * 0.0795% (0.25 0.02 0.02) = 0.000% HA MET 26 - HB2 LEU 35 13.12 +/- 1.05 0.013% * 0.0795% (0.25 0.02 0.02) = 0.000% T HA LEU 71 - HB2 LEU 35 15.86 +/- 0.81 0.004% * 0.1934% (0.60 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 35 16.63 +/- 1.09 0.003% * 0.0795% (0.25 0.02 0.02) = 0.000% HA LYS+ 109 - HB2 LEU 35 36.26 +/- 9.50 0.000% * 0.1552% (0.48 0.02 0.02) = 0.000% HA THR 111 - HB2 LEU 35 40.78 +/-10.16 0.000% * 0.2190% (0.68 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 454 (1.82, 1.82, 26.34 ppm): 2 diagonal assignments: * HG LEU 35 - HG LEU 35 (0.82) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) kept Peak 455 (0.73, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.687, support = 6.34, residual support = 242.5: O T QD2 LEU 35 - HG LEU 35 2.10 +/- 0.02 98.403% * 98.7510% (0.69 6.34 242.46) = 99.997% kept QG2 ILE 48 - HG LEU 35 4.98 +/- 0.61 0.756% * 0.2849% (0.63 0.02 0.02) = 0.002% QD1 ILE 79 - HG LEU 35 5.84 +/- 0.59 0.264% * 0.1272% (0.28 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 LYS+ 32 5.48 +/- 0.34 0.350% * 0.0461% (0.10 0.02 12.17) = 0.000% T QG2 THR 10 - HG LEU 35 7.98 +/- 0.76 0.040% * 0.1468% (0.32 0.02 3.17) = 0.000% QG2 VAL 73 - HG LEU 35 8.02 +/- 0.50 0.034% * 0.1151% (0.25 0.02 0.02) = 0.000% T QD2 LEU 35 - HG2 LYS+ 32 7.41 +/- 0.32 0.053% * 0.0503% (0.11 0.02 52.88) = 0.000% QD1 LEU 61 - HG LEU 35 9.53 +/- 1.11 0.016% * 0.1036% (0.23 0.02 0.02) = 0.000% QD1 ILE 79 - HG2 LYS+ 32 7.98 +/- 0.43 0.036% * 0.0206% (0.05 0.02 0.25) = 0.000% QD1 LEU 61 - HG2 LYS+ 32 8.76 +/- 1.09 0.029% * 0.0168% (0.04 0.02 0.02) = 0.000% QD1 LEU 57 - HG LEU 35 13.10 +/- 1.07 0.002% * 0.1272% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 32 9.48 +/- 0.39 0.012% * 0.0186% (0.04 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 35 13.35 +/- 0.66 0.002% * 0.1272% (0.28 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 12.66 +/- 0.52 0.002% * 0.0237% (0.05 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 LYS+ 32 14.69 +/- 0.59 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 LYS+ 32 14.66 +/- 0.31 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.60, 1.82, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 6.28, residual support = 242.5: O T QD1 LEU 35 - HG LEU 35 2.11 +/- 0.02 99.415% * 99.4644% (0.82 6.28 242.46) = 100.000% kept T QD1 LEU 35 - HG2 LYS+ 32 5.36 +/- 0.39 0.435% * 0.0512% (0.13 0.02 52.88) = 0.000% QD2 LEU 68 - HG LEU 35 8.29 +/- 0.65 0.031% * 0.2747% (0.71 0.02 0.02) = 0.000% QD2 LEU 68 - HG2 LYS+ 32 7.14 +/- 0.39 0.072% * 0.0444% (0.12 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 35 7.98 +/- 0.76 0.042% * 0.0445% (0.12 0.02 3.17) = 0.000% QB ALA 24 - HG LEU 35 13.13 +/- 0.45 0.002% * 0.0977% (0.25 0.02 0.02) = 0.000% QB ALA 24 - HG2 LYS+ 32 13.05 +/- 0.23 0.002% * 0.0158% (0.04 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 12.66 +/- 0.52 0.002% * 0.0072% (0.02 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.34, 1.82, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.778, support = 6.41, residual support = 242.4: O HB3 LEU 35 - HG LEU 35 2.47 +/- 0.12 93.424% * 97.4665% (0.78 6.41 242.46) = 99.993% kept HG2 LYS+ 20 - HG LEU 35 5.49 +/- 0.63 1.168% * 0.1821% (0.47 0.02 0.02) = 0.002% HB3 LEU 28 - HG2 LYS+ 32 4.56 +/- 0.69 3.989% * 0.0492% (0.13 0.02 9.20) = 0.002% HB2 LYS+ 20 - HG LEU 35 5.94 +/- 0.45 0.592% * 0.3043% (0.78 0.02 0.02) = 0.002% HB3 LEU 35 - HG2 LYS+ 32 6.33 +/- 0.76 0.502% * 0.0492% (0.13 0.02 52.88) = 0.000% HB3 LEU 28 - HG LEU 35 8.91 +/- 0.77 0.051% * 0.3043% (0.78 0.02 0.02) = 0.000% HB3 LEU 7 - HG LEU 35 7.71 +/- 0.50 0.110% * 0.1323% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 35 7.98 +/- 0.76 0.093% * 0.0973% (0.25 0.02 3.17) = 0.000% HG3 ARG+ 47 - HG LEU 35 10.75 +/- 0.83 0.015% * 0.2081% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 35 13.26 +/- 0.79 0.004% * 0.1895% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG LEU 35 14.18 +/- 0.72 0.003% * 0.2081% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG2 LYS+ 32 10.79 +/- 0.76 0.016% * 0.0337% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 32 11.93 +/- 0.30 0.008% * 0.0492% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 LYS+ 32 11.40 +/- 0.22 0.010% * 0.0295% (0.08 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 LYS+ 32 12.29 +/- 0.48 0.006% * 0.0214% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 32 12.66 +/- 0.52 0.006% * 0.0157% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 32 14.89 +/- 0.56 0.002% * 0.0306% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 LYS+ 32 16.41 +/- 0.66 0.001% * 0.0337% (0.09 0.02 0.02) = 0.000% QG LYS+ 109 - HG LEU 35 33.09 +/- 9.07 0.000% * 0.2081% (0.53 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 LYS+ 32 31.57 +/- 6.29 0.000% * 0.0337% (0.09 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 35 58.46 +/-13.92 0.000% * 0.3043% (0.78 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 LYS+ 32 58.08 +/-11.73 0.000% * 0.0492% (0.13 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.794, support = 5.76, residual support = 242.5: O T HA LEU 35 - HG LEU 35 3.27 +/- 0.41 97.715% * 98.5428% (0.79 5.76 242.46) = 99.999% kept HA LEU 35 - HG2 LYS+ 32 8.06 +/- 0.17 0.528% * 0.0553% (0.13 0.02 52.88) = 0.000% HB THR 62 - HG2 LYS+ 32 9.23 +/- 1.12 0.303% * 0.0497% (0.12 0.02 0.02) = 0.000% HB THR 62 - HG LEU 35 13.30 +/- 1.22 0.035% * 0.3075% (0.71 0.02 0.02) = 0.000% HB2 SER 27 - HG2 LYS+ 32 7.25 +/- 0.18 1.024% * 0.0088% (0.02 0.02 0.02) = 0.000% HA MET 26 - HG LEU 35 12.31 +/- 0.73 0.041% * 0.1331% (0.31 0.02 0.02) = 0.000% HA MET 26 - HG2 LYS+ 32 9.53 +/- 0.16 0.195% * 0.0215% (0.05 0.02 0.11) = 0.000% T HA LEU 71 - HG LEU 35 14.93 +/- 0.72 0.015% * 0.2709% (0.63 0.02 0.02) = 0.000% HB2 SER 27 - HG LEU 35 12.52 +/- 0.71 0.040% * 0.0547% (0.13 0.02 0.02) = 0.000% HA GLU- 94 - HG2 LYS+ 32 11.80 +/- 0.96 0.065% * 0.0215% (0.05 0.02 0.02) = 0.000% HA LEU 71 - HG2 LYS+ 32 12.88 +/- 0.46 0.032% * 0.0438% (0.10 0.02 0.02) = 0.000% HA GLU- 94 - HG LEU 35 17.45 +/- 1.01 0.006% * 0.1331% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - HG LEU 35 37.28 +/- 9.97 0.000% * 0.1209% (0.28 0.02 0.02) = 0.000% HA THR 111 - HG LEU 35 41.70 +/-10.68 0.000% * 0.1865% (0.43 0.02 0.02) = 0.000% HA LYS+ 109 - HG2 LYS+ 32 35.52 +/- 7.05 0.000% * 0.0196% (0.05 0.02 0.02) = 0.000% HA THR 111 - HG2 LYS+ 32 40.46 +/- 7.79 0.000% * 0.0302% (0.07 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 459 (0.60, 0.60, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 35 - QD1 LEU 35 (1.00) kept Peak 460 (0.73, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 6.95, residual support = 242.4: O T QD2 LEU 35 - QD1 LEU 35 2.05 +/- 0.05 93.499% * 99.0550% (0.84 6.95 242.46) = 99.984% kept QG2 ILE 48 - QD1 LEU 35 3.71 +/- 0.68 4.998% * 0.2609% (0.76 0.02 0.02) = 0.014% QD1 ILE 79 - QD1 LEU 35 4.41 +/- 0.55 1.203% * 0.1164% (0.34 0.02 0.02) = 0.002% QG2 VAL 73 - QD1 LEU 35 6.05 +/- 0.22 0.145% * 0.1054% (0.31 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 35 6.94 +/- 0.75 0.075% * 0.1344% (0.39 0.02 3.17) = 0.000% QD1 LEU 61 - QD1 LEU 35 7.41 +/- 1.17 0.069% * 0.0949% (0.28 0.02 0.02) = 0.000% QG2 VAL 4 - QD1 LEU 35 10.57 +/- 0.57 0.005% * 0.1164% (0.34 0.02 0.02) = 0.000% QD1 LEU 57 - QD1 LEU 35 10.84 +/- 0.83 0.005% * 0.1164% (0.34 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 461 (1.82, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.38, residual support = 242.5: O T HG LEU 35 - QD1 LEU 35 2.11 +/- 0.02 69.743% * 48.5890% (0.98 6.28 242.46) = 69.028% kept O T HB2 LEU 35 - QD1 LEU 35 2.50 +/- 0.31 29.773% * 51.0695% (0.98 6.60 242.46) = 30.971% kept T HG2 LYS+ 32 - QD1 LEU 35 5.36 +/- 0.39 0.322% * 0.1021% (0.65 0.02 52.88) = 0.001% HB3 MET 46 - QD1 LEU 35 6.23 +/- 0.69 0.152% * 0.1564% (0.99 0.02 0.02) = 0.000% HB2 LEU 50 - QD1 LEU 35 9.40 +/- 0.70 0.010% * 0.0830% (0.53 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 462 (1.34, 0.60, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 7.0, residual support = 242.4: O HB3 LEU 35 - QD1 LEU 35 2.64 +/- 0.50 82.603% * 97.9674% (0.92 7.00 242.46) = 99.956% kept HB2 LYS+ 20 - QD1 LEU 35 4.77 +/- 0.61 6.087% * 0.2926% (0.97 0.02 0.02) = 0.022% HG2 LYS+ 20 - QD1 LEU 35 4.64 +/- 0.78 9.598% * 0.1595% (0.53 0.02 0.02) = 0.019% HB3 LEU 7 - QD1 LEU 35 5.90 +/- 0.42 1.006% * 0.1359% (0.45 0.02 0.02) = 0.002% HB3 LEU 28 - QD1 LEU 35 6.71 +/- 0.69 0.329% * 0.2926% (0.97 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 35 6.94 +/- 0.75 0.287% * 0.0910% (0.30 0.02 3.17) = 0.000% HG3 ARG+ 47 - QD1 LEU 35 8.99 +/- 1.01 0.055% * 0.2083% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 35 10.65 +/- 0.76 0.021% * 0.1804% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 LEU 35 11.39 +/- 0.73 0.014% * 0.1839% (0.61 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 35 27.72 +/- 7.06 0.000% * 0.2083% (0.69 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 35 48.75 +/-11.61 0.000% * 0.2799% (0.92 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 463 (4.27, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 242.5: T HA LEU 35 - QD1 LEU 35 3.28 +/- 0.61 99.191% * 98.9117% (0.99 6.31 242.46) = 99.999% kept HB THR 62 - QD1 LEU 35 10.69 +/- 1.27 0.241% * 0.2918% (0.92 0.02 0.02) = 0.001% HA MET 26 - QD1 LEU 35 9.44 +/- 0.50 0.219% * 0.0976% (0.31 0.02 0.02) = 0.000% T HA LEU 71 - QD1 LEU 35 11.69 +/- 0.36 0.083% * 0.2171% (0.69 0.02 0.02) = 0.000% HB2 SER 27 - QD1 LEU 35 9.62 +/- 0.21 0.235% * 0.0626% (0.20 0.02 0.02) = 0.000% HA GLU- 94 - QD1 LEU 35 14.15 +/- 0.79 0.028% * 0.0976% (0.31 0.02 0.02) = 0.000% HA LYS+ 109 - QD1 LEU 35 31.23 +/- 7.76 0.001% * 0.1300% (0.41 0.02 0.02) = 0.000% HA THR 111 - QD1 LEU 35 34.90 +/- 8.46 0.001% * 0.1917% (0.61 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 464 (0.74, 0.74, 22.78 ppm): 2 diagonal assignments: * QD2 LEU 35 - QD2 LEU 35 (1.00) kept QG2 THR 10 - QG2 THR 10 (0.03) kept Peak 465 (0.60, 0.74, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.01) kept Peak 466 (1.35, 0.74, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.02) kept Peak 467 (1.82, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 6.43, residual support = 242.5: O T HG LEU 35 - QD2 LEU 35 2.10 +/- 0.02 76.779% * 48.4931% (0.98 6.34 242.46) = 75.959% kept O T HB2 LEU 35 - QD2 LEU 35 2.71 +/- 0.43 23.053% * 51.1171% (0.98 6.69 242.46) = 24.041% kept HB3 MET 46 - QD2 LEU 35 7.18 +/- 0.51 0.054% * 0.1546% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 32 - QD2 LEU 35 7.41 +/- 0.32 0.041% * 0.1009% (0.65 0.02 52.88) = 0.000% T HG LEU 35 - QG2 THR 10 7.98 +/- 0.76 0.033% * 0.0124% (0.08 0.02 3.17) = 0.000% HB2 LEU 50 - QD2 LEU 35 10.55 +/- 0.44 0.005% * 0.0821% (0.53 0.02 0.02) = 0.000% T HB2 LEU 35 - QG2 THR 10 8.43 +/- 0.76 0.020% * 0.0124% (0.08 0.02 3.17) = 0.000% T HB2 LEU 50 - QG2 THR 10 9.34 +/- 0.26 0.010% * 0.0067% (0.04 0.02 0.02) = 0.000% T HB3 MET 46 - QG2 THR 10 10.84 +/- 0.51 0.004% * 0.0125% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 32 - QG2 THR 10 12.66 +/- 0.52 0.002% * 0.0082% (0.05 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.26, 0.74, 22.78 ppm): 16 chemical-shift based assignments, quality = 0.897, support = 6.44, residual support = 242.5: T HA LEU 35 - QD2 LEU 35 2.09 +/- 0.20 99.970% * 98.6961% (0.90 6.44 242.46) = 100.000% kept HB THR 62 - QD2 LEU 35 12.54 +/- 0.96 0.003% * 0.2610% (0.76 0.02 0.02) = 0.000% HA MET 26 - QD2 LEU 35 11.29 +/- 0.47 0.004% * 0.1663% (0.49 0.02 0.02) = 0.000% T HA LEU 71 - QD2 LEU 35 13.68 +/- 0.35 0.002% * 0.2963% (0.87 0.02 0.02) = 0.000% T HA LEU 35 - QG2 THR 10 9.11 +/- 0.30 0.017% * 0.0248% (0.07 0.02 3.17) = 0.000% HA GLU- 94 - QD2 LEU 35 16.05 +/- 0.72 0.001% * 0.1663% (0.49 0.02 0.02) = 0.000% T HB THR 62 - QG2 THR 10 13.87 +/- 0.67 0.001% * 0.0212% (0.06 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 35 19.62 +/- 2.98 0.000% * 0.0676% (0.20 0.02 0.02) = 0.000% T HA LEU 71 - QG2 THR 10 15.32 +/- 0.36 0.001% * 0.0240% (0.07 0.02 0.02) = 0.000% HA LYS+ 109 - QD2 LEU 35 30.94 +/- 8.80 0.000% * 0.0852% (0.25 0.02 0.02) = 0.000% T HA MET 26 - QG2 THR 10 17.09 +/- 0.32 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% HA THR 111 - QD2 LEU 35 34.48 +/- 9.43 0.000% * 0.1404% (0.41 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 10 18.15 +/- 0.62 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% T HA GLU- 101 - QG2 THR 10 25.05 +/- 3.24 0.000% * 0.0055% (0.02 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 10 36.62 +/- 9.33 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% T HA THR 111 - QG2 THR 10 39.86 +/-10.23 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 4.17, 57.08 ppm): 3 diagonal assignments: HA GLU- 89 - HA GLU- 89 (0.93) kept * HA LEU 37 - HA LEU 37 (0.81) kept HA GLU- 98 - HA GLU- 98 (0.74) kept Peak 471 (0.86, 4.17, 57.08 ppm): 39 chemical-shift based assignments, quality = 0.832, support = 6.37, residual support = 215.0: T QD2 LEU 37 - HA LEU 37 3.33 +/- 0.42 91.574% * 92.7790% (0.83 6.37 215.08) = 99.981% kept T QG1 VAL 84 - HA GLU- 89 7.22 +/- 1.22 1.964% * 0.2451% (0.70 0.02 0.02) = 0.006% QG2 VAL 39 - HA LEU 37 6.36 +/- 0.12 2.135% * 0.1888% (0.54 0.02 24.36) = 0.005% T QG2 VAL 84 - HA GLU- 89 6.56 +/- 0.93 2.439% * 0.1388% (0.40 0.02 0.02) = 0.004% QG2 ILE 9 - HA LEU 37 7.89 +/- 0.22 0.581% * 0.2005% (0.57 0.02 0.02) = 0.001% T QG1 VAL 84 - HA GLU- 98 12.92 +/- 2.94 0.326% * 0.1878% (0.54 0.02 0.02) = 0.001% QD1 ILE 9 - HA LEU 37 9.86 +/- 0.21 0.152% * 0.2337% (0.67 0.02 0.02) = 0.000% QG2 VAL 39 - HA GLU- 89 9.95 +/- 0.49 0.152% * 0.2184% (0.62 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 89 10.59 +/- 0.78 0.110% * 0.2540% (0.73 0.02 0.02) = 0.000% T QG1 VAL 84 - HA LEU 37 11.56 +/- 0.65 0.060% * 0.2119% (0.61 0.02 0.02) = 0.000% T QG2 VAL 84 - HA LEU 37 10.58 +/- 0.24 0.101% * 0.1200% (0.34 0.02 0.02) = 0.000% T QG2 VAL 84 - HA GLU- 98 13.68 +/- 2.47 0.100% * 0.1063% (0.30 0.02 0.02) = 0.000% QG2 ILE 79 - HA LEU 37 10.68 +/- 0.23 0.094% * 0.1095% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 37 13.06 +/- 0.25 0.028% * 0.2196% (0.63 0.02 0.02) = 0.000% QG2 ILE 9 - HA GLU- 89 13.62 +/- 0.49 0.023% * 0.2319% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HA LEU 37 14.53 +/- 0.28 0.015% * 0.2861% (0.82 0.02 0.02) = 0.000% QG2 ILE 79 - HA GLU- 89 12.75 +/- 0.53 0.034% * 0.1267% (0.36 0.02 0.02) = 0.000% QD1 LEU 7 - HA LEU 37 13.86 +/- 0.39 0.020% * 0.2005% (0.57 0.02 0.02) = 0.000% QD1 ILE 9 - HA GLU- 89 15.11 +/- 0.54 0.012% * 0.2703% (0.77 0.02 0.02) = 0.000% QD1 LEU 50 - HA GLU- 89 15.72 +/- 0.74 0.010% * 0.3027% (0.87 0.02 0.02) = 0.000% T QD2 LEU 37 - HA GLU- 98 16.71 +/- 1.99 0.010% * 0.2580% (0.74 0.02 0.02) = 0.000% QD1 LEU 68 - HA GLU- 98 17.00 +/- 1.90 0.008% * 0.2534% (0.72 0.02 0.02) = 0.000% T QD2 LEU 37 - HA GLU- 89 17.13 +/- 0.54 0.006% * 0.3368% (0.96 0.02 0.02) = 0.000% QG2 VAL 39 - HA GLU- 98 17.20 +/- 1.95 0.007% * 0.1673% (0.48 0.02 0.02) = 0.000% QD1 LEU 7 - HA GLU- 89 17.91 +/- 1.08 0.005% * 0.2319% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HA GLU- 89 18.84 +/- 0.53 0.003% * 0.3308% (0.95 0.02 0.02) = 0.000% QD1 LEU 50 - HA LEU 37 18.16 +/- 0.24 0.004% * 0.2618% (0.75 0.02 0.02) = 0.000% QD1 ILE 9 - HA GLU- 98 19.19 +/- 1.48 0.003% * 0.2070% (0.59 0.02 0.02) = 0.000% QG2 ILE 79 - HA GLU- 98 17.28 +/- 1.50 0.006% * 0.0970% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HA GLU- 98 19.20 +/- 1.76 0.003% * 0.1776% (0.51 0.02 0.02) = 0.000% QG2 ILE 9 - HA GLU- 98 19.32 +/- 1.44 0.003% * 0.1776% (0.51 0.02 0.02) = 0.000% QD1 LEU 50 - HA GLU- 98 20.32 +/- 1.66 0.002% * 0.2319% (0.66 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 98 18.00 +/- 2.11 0.005% * 0.0645% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 98 22.30 +/- 1.81 0.001% * 0.1946% (0.56 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 89 21.55 +/- 0.53 0.001% * 0.0842% (0.24 0.02 0.02) = 0.000% HG LEU 71 - HA LEU 37 21.38 +/- 0.34 0.001% * 0.0728% (0.21 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 37 37.27 +/- 9.27 0.000% * 0.0728% (0.21 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 98 38.58 +/- 3.58 0.000% * 0.0645% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 89 47.85 +/- 9.04 0.000% * 0.0842% (0.24 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 11 structures by 0.10 A, kept and volume modified. Peak 473 (0.93, 4.17, 57.08 ppm): 21 chemical-shift based assignments, quality = 0.69, support = 4.5, residual support = 143.3: T QD1 LEU 37 - HA LEU 37 4.05 +/- 0.12 21.399% * 82.7171% (0.83 6.00 215.08) = 63.933% kept QG1 VAL 97 - HA GLU- 98 3.33 +/- 0.49 72.130% * 13.8286% (0.45 1.85 16.14) = 36.027% kept QG1 VAL 39 - HA LEU 37 5.41 +/- 0.75 6.232% * 0.1687% (0.51 0.02 24.36) = 0.038% QG2 THR 10 - HA GLU- 89 10.59 +/- 0.78 0.080% * 0.2939% (0.88 0.02 0.02) = 0.001% QG1 VAL 39 - HA GLU- 89 11.13 +/- 0.47 0.050% * 0.1951% (0.59 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 89 12.16 +/- 1.56 0.048% * 0.1323% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 37 13.06 +/- 0.25 0.019% * 0.2542% (0.76 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 89 15.72 +/- 0.58 0.007% * 0.1951% (0.59 0.02 0.02) = 0.000% QG1 VAL 97 - HA LEU 37 16.17 +/- 2.09 0.007% * 0.1687% (0.51 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 98 16.92 +/- 1.36 0.005% * 0.2443% (0.73 0.02 0.02) = 0.000% QG1 VAL 73 - HA LEU 37 15.87 +/- 0.25 0.006% * 0.1687% (0.51 0.02 0.02) = 0.000% QG1 VAL 39 - HA GLU- 98 16.57 +/- 1.70 0.006% * 0.1495% (0.45 0.02 0.02) = 0.000% QG1 VAL 97 - HA GLU- 89 18.01 +/- 2.33 0.004% * 0.1951% (0.59 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 98 17.41 +/- 1.59 0.004% * 0.1495% (0.45 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 89 18.99 +/- 0.49 0.002% * 0.3189% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 98 22.30 +/- 1.81 0.001% * 0.2252% (0.68 0.02 0.02) = 0.000% HG LEU 57 - HA LEU 37 23.17 +/- 0.54 0.001% * 0.1144% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 89 26.42 +/- 1.03 0.000% * 0.1442% (0.43 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 98 26.14 +/- 2.36 0.000% * 0.1013% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LEU 37 26.27 +/- 0.44 0.000% * 0.1247% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 98 28.38 +/- 2.21 0.000% * 0.1105% (0.33 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 475 (1.74, 1.74, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 37 - HB2 LEU 37 (0.81) kept Peak 482 (1.60, 1.60, 41.87 ppm): 2 diagonal assignments: * HB3 LEU 37 - HB3 LEU 37 (0.81) kept HB2 LEU 57 - HB2 LEU 57 (0.08) kept Peak 483 (1.60, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 6.42, residual support = 215.1: O T HB3 LEU 37 - HB2 LEU 37 1.75 +/- 0.00 99.951% * 98.5743% (0.80 6.42 215.08) = 100.000% kept HD3 LYS+ 33 - HB2 LEU 37 7.99 +/- 1.35 0.018% * 0.1389% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 LEU 37 7.64 +/- 0.91 0.023% * 0.0956% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 LEU 37 8.73 +/- 0.58 0.007% * 0.0773% (0.20 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 37 18.13 +/- 0.96 0.000% * 0.2481% (0.65 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 37 20.24 +/- 0.58 0.000% * 0.2588% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 37 16.64 +/- 0.54 0.000% * 0.0773% (0.20 0.02 0.02) = 0.000% HB VAL 73 - HB2 LEU 37 19.31 +/- 0.51 0.000% * 0.1508% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 37 22.35 +/- 0.65 0.000% * 0.0977% (0.26 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 37 22.06 +/- 0.80 0.000% * 0.0690% (0.18 0.02 0.02) = 0.000% T HB2 LEU 57 - HB2 LEU 37 25.43 +/- 0.65 0.000% * 0.1163% (0.30 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 37 41.06 +/-10.25 0.000% * 0.0956% (0.25 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.74, 1.60, 41.87 ppm): 20 chemical-shift based assignments, quality = 0.802, support = 6.42, residual support = 215.1: O T HB2 LEU 37 - HB3 LEU 37 1.75 +/- 0.00 91.203% * 98.0280% (0.80 6.42 215.08) = 99.993% kept O T HG LEU 37 - HB3 LEU 37 2.63 +/- 0.20 8.731% * 0.0686% (0.18 0.02 215.08) = 0.007% HD2 LYS+ 34 - HB3 LEU 37 7.07 +/- 0.94 0.033% * 0.3021% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB3 LEU 37 7.81 +/- 1.63 0.027% * 0.0857% (0.23 0.02 0.02) = 0.000% QB ARG+ 78 - HB2 LEU 57 8.91 +/- 0.15 0.005% * 0.0553% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 37 27.11 +/- 9.49 0.000% * 0.2355% (0.62 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 37 15.84 +/- 0.81 0.000% * 0.2238% (0.59 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 37 17.63 +/- 0.41 0.000% * 0.2468% (0.65 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LEU 57 14.19 +/- 0.27 0.000% * 0.0667% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 57 14.01 +/- 0.24 0.000% * 0.0502% (0.13 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 37 20.85 +/- 0.93 0.000% * 0.2974% (0.78 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 57 23.92 +/- 0.55 0.000% * 0.0677% (0.18 0.02 0.02) = 0.000% T HB2 LEU 37 - HB2 LEU 57 25.43 +/- 0.65 0.000% * 0.0685% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB2 LEU 57 24.79 +/- 0.53 0.000% * 0.0192% (0.05 0.02 0.02) = 0.000% T HG LEU 37 - HB2 LEU 57 24.14 +/- 0.79 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 57 44.81 +/- 7.84 0.000% * 0.0528% (0.14 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 LEU 37 50.73 +/-11.45 0.000% * 0.0476% (0.12 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 LEU 37 53.72 +/-11.80 0.000% * 0.0476% (0.12 0.02 0.02) = 0.000% QB LYS+ 119 - HB2 LEU 57 64.15 +/-14.27 0.000% * 0.0107% (0.03 0.02 0.02) = 0.000% QB LYS+ 120 - HB2 LEU 57 66.78 +/-15.35 0.000% * 0.0107% (0.03 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 485 (0.93, 1.74, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.81, support = 6.42, residual support = 215.1: O T QD1 LEU 37 - HB2 LEU 37 2.40 +/- 0.12 99.717% * 98.8642% (0.81 6.42 215.08) = 99.999% kept QG1 VAL 39 - HB2 LEU 37 6.64 +/- 0.53 0.277% * 0.2116% (0.56 0.02 24.36) = 0.001% QG2 THR 10 - HB2 LEU 37 13.81 +/- 0.53 0.003% * 0.2803% (0.74 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 37 16.26 +/- 2.27 0.001% * 0.2116% (0.56 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 37 15.61 +/- 0.43 0.001% * 0.2116% (0.56 0.02 0.02) = 0.000% HG LEU 57 - HB2 LEU 37 23.98 +/- 0.58 0.000% * 0.1051% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 LEU 37 25.56 +/- 0.72 0.000% * 0.1156% (0.30 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 486 (0.86, 1.74, 41.87 ppm): 13 chemical-shift based assignments, quality = 0.802, support = 6.68, residual support = 215.1: O T QD2 LEU 37 - HB2 LEU 37 2.46 +/- 0.36 99.597% * 97.8462% (0.80 6.68 215.08) = 99.999% kept QG2 ILE 9 - HB2 LEU 37 8.07 +/- 0.58 0.158% * 0.1911% (0.52 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 37 8.02 +/- 0.14 0.122% * 0.1792% (0.49 0.02 24.36) = 0.000% QD1 ILE 9 - HB2 LEU 37 9.59 +/- 0.53 0.055% * 0.2257% (0.62 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 37 10.72 +/- 0.48 0.027% * 0.1008% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 37 13.18 +/- 0.53 0.008% * 0.2145% (0.59 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 37 13.71 +/- 0.44 0.006% * 0.2851% (0.78 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 37 12.96 +/- 0.68 0.008% * 0.2029% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 37 11.89 +/- 0.35 0.013% * 0.1109% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 37 13.81 +/- 0.53 0.005% * 0.2231% (0.61 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 37 18.05 +/- 0.54 0.001% * 0.2727% (0.75 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LEU 37 20.91 +/- 0.59 0.000% * 0.0658% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 37 36.62 +/- 9.36 0.000% * 0.0821% (0.23 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 487 (0.93, 1.60, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.765, support = 6.08, residual support = 221.3: O T QD1 LEU 37 - HB3 LEU 37 2.30 +/- 0.12 59.736% * 90.1626% (0.81 6.00 215.08) = 94.086% kept O T HG LEU 57 - HB2 LEU 57 2.46 +/- 0.03 40.124% * 8.4365% (0.06 7.34 320.05) = 5.913% kept QG1 VAL 39 - HB3 LEU 37 6.75 +/- 0.65 0.117% * 0.2064% (0.56 0.02 24.36) = 0.000% QG2 THR 10 - HB2 LEU 57 9.31 +/- 0.42 0.014% * 0.0613% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 37 13.91 +/- 0.30 0.001% * 0.2735% (0.74 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 10.82 +/- 0.24 0.005% * 0.0463% (0.12 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 LEU 37 16.71 +/- 2.05 0.001% * 0.2064% (0.56 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 LEU 37 15.99 +/- 0.73 0.001% * 0.2064% (0.56 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 15.23 +/- 0.78 0.001% * 0.0463% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 16.90 +/- 0.58 0.000% * 0.0253% (0.07 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 21.83 +/- 0.61 0.000% * 0.0674% (0.18 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 21.73 +/- 1.84 0.000% * 0.0463% (0.12 0.02 0.02) = 0.000% HG LEU 57 - HB3 LEU 37 24.28 +/- 0.80 0.000% * 0.1025% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 LEU 37 25.96 +/- 0.79 0.000% * 0.1128% (0.30 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 488 (0.86, 1.60, 41.87 ppm): 26 chemical-shift based assignments, quality = 0.802, support = 6.37, residual support = 215.1: O QD2 LEU 37 - HB3 LEU 37 3.03 +/- 0.36 98.606% * 97.1846% (0.80 6.37 215.08) = 99.998% kept QG2 VAL 39 - HB3 LEU 37 8.05 +/- 0.10 0.331% * 0.1867% (0.49 0.02 24.36) = 0.001% QG2 ILE 9 - HB3 LEU 37 8.20 +/- 0.29 0.293% * 0.1991% (0.52 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 37 9.80 +/- 0.42 0.103% * 0.2352% (0.62 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 57 8.44 +/- 0.18 0.251% * 0.0637% (0.17 0.02 16.59) = 0.000% QG2 THR 10 - HB2 LEU 57 9.31 +/- 0.42 0.144% * 0.0521% (0.14 0.02 0.02) = 0.000% QG2 ILE 79 - HB3 LEU 37 11.02 +/- 0.52 0.053% * 0.1050% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 37 13.19 +/- 0.83 0.019% * 0.2114% (0.56 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 LEU 37 14.12 +/- 0.74 0.012% * 0.2970% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HB3 LEU 37 13.51 +/- 0.64 0.015% * 0.2235% (0.59 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 37 12.13 +/- 0.44 0.029% * 0.1155% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 37 13.91 +/- 0.30 0.012% * 0.2324% (0.61 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 57 11.22 +/- 0.33 0.046% * 0.0235% (0.06 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 57 13.64 +/- 0.34 0.014% * 0.0527% (0.14 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 LEU 37 18.39 +/- 0.54 0.002% * 0.2841% (0.75 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 57 13.82 +/- 0.66 0.013% * 0.0501% (0.13 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 57 14.16 +/- 0.42 0.011% * 0.0446% (0.12 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 57 15.22 +/- 0.38 0.007% * 0.0666% (0.18 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 57 13.34 +/- 0.59 0.017% * 0.0259% (0.07 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 57 15.29 +/- 0.67 0.008% * 0.0474% (0.12 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 57 15.53 +/- 0.49 0.007% * 0.0418% (0.11 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 57 20.09 +/- 0.69 0.001% * 0.0684% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 37 21.44 +/- 0.99 0.001% * 0.0685% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 57 17.09 +/- 0.29 0.004% * 0.0154% (0.04 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 37 36.62 +/- 9.36 0.000% * 0.0856% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 57 51.77 +/-10.05 0.000% * 0.0192% (0.05 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.676, support = 6.0, residual support = 215.1: O T HA LEU 37 - HB3 LEU 37 2.41 +/- 0.15 99.981% * 97.3155% (0.68 6.00 215.08) = 100.000% kept HB THR 14 - HB3 LEU 37 13.04 +/- 0.53 0.004% * 0.3484% (0.73 0.02 0.02) = 0.000% HA VAL 84 - HB3 LEU 37 15.89 +/- 0.35 0.001% * 0.3850% (0.80 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 57 13.26 +/- 1.66 0.006% * 0.0727% (0.15 0.02 0.02) = 0.000% T HA GLU- 98 - HB3 LEU 37 19.83 +/- 1.40 0.000% * 0.3749% (0.78 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 57 13.45 +/- 0.41 0.004% * 0.0242% (0.05 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 57 16.82 +/- 0.76 0.001% * 0.0863% (0.18 0.02 0.02) = 0.000% T HA GLU- 89 - HB3 LEU 37 21.10 +/- 0.67 0.000% * 0.3245% (0.68 0.02 0.02) = 0.000% HA THR 85 - HB3 LEU 37 16.33 +/- 0.58 0.001% * 0.0599% (0.12 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 57 19.68 +/- 0.99 0.000% * 0.0781% (0.16 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LEU 37 24.85 +/- 0.88 0.000% * 0.1080% (0.23 0.02 0.02) = 0.000% T HA LEU 37 - HB2 LEU 57 24.61 +/- 0.64 0.000% * 0.0727% (0.15 0.02 0.02) = 0.000% T HA GLU- 98 - HB2 LEU 57 28.46 +/- 2.37 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 57 21.35 +/- 0.80 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LEU 37 46.19 +/-11.48 0.000% * 0.1742% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - HB3 LEU 37 54.24 +/-12.03 0.000% * 0.3586% (0.75 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 57 70.10 +/-14.81 0.000% * 0.0804% (0.17 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 57 63.82 +/-13.10 0.000% * 0.0390% (0.08 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.16, 1.74, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 6.42, residual support = 215.1: O T HA LEU 37 - HB2 LEU 37 2.51 +/- 0.22 99.989% * 97.9923% (0.68 6.42 215.08) = 100.000% kept HB THR 14 - HB2 LEU 37 13.23 +/- 0.70 0.007% * 0.3278% (0.73 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 37 15.70 +/- 0.34 0.002% * 0.3623% (0.80 0.02 0.02) = 0.000% T HA GLU- 98 - HB2 LEU 37 19.32 +/- 1.92 0.001% * 0.3528% (0.78 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 37 20.94 +/- 0.62 0.000% * 0.3053% (0.68 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 37 16.20 +/- 0.52 0.002% * 0.0564% (0.12 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 37 24.38 +/- 0.55 0.000% * 0.1016% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 37 46.17 +/-11.47 0.000% * 0.1639% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 37 54.21 +/-12.04 0.000% * 0.3375% (0.75 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 491 (1.72, 1.72, 27.63 ppm): 1 diagonal assignment: * HG LEU 37 - HG LEU 37 (0.99) kept Peak 492 (1.60, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 6.29, residual support = 215.1: O T HB3 LEU 37 - HG LEU 37 2.63 +/- 0.20 98.723% * 98.4691% (0.99 6.29 215.08) = 99.999% kept HD3 LYS+ 34 - HG LEU 37 6.99 +/- 0.82 0.509% * 0.0781% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG LEU 37 8.38 +/- 1.35 0.252% * 0.1176% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 37 7.29 +/- 0.56 0.289% * 0.0483% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG LEU 37 7.59 +/- 0.47 0.220% * 0.0620% (0.20 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 37 16.93 +/- 0.83 0.002% * 0.2717% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 37 16.15 +/- 0.60 0.002% * 0.0967% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 37 19.44 +/- 0.57 0.001% * 0.2809% (0.89 0.02 0.02) = 0.000% HB VAL 73 - HG LEU 37 17.90 +/- 0.69 0.001% * 0.1288% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 37 20.97 +/- 0.59 0.000% * 0.1017% (0.32 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 37 20.73 +/- 0.53 0.000% * 0.0871% (0.28 0.02 0.02) = 0.000% T HB2 LEU 57 - HG LEU 37 24.14 +/- 0.79 0.000% * 0.1404% (0.45 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 37 41.80 +/-10.68 0.000% * 0.1176% (0.37 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 493 (0.93, 1.72, 27.63 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.28, residual support = 215.1: O T QD1 LEU 37 - HG LEU 37 2.10 +/- 0.02 99.814% * 98.8526% (0.99 6.28 215.08) = 100.000% kept QG1 VAL 39 - HG LEU 37 6.08 +/- 0.36 0.182% * 0.2040% (0.64 0.02 24.36) = 0.000% QG2 THR 10 - HG LEU 37 12.66 +/- 0.63 0.002% * 0.2875% (0.91 0.02 0.02) = 0.000% QG1 VAL 73 - HG LEU 37 14.46 +/- 0.55 0.001% * 0.2040% (0.64 0.02 0.02) = 0.000% QG1 VAL 97 - HG LEU 37 16.61 +/- 2.43 0.001% * 0.2040% (0.64 0.02 0.02) = 0.000% HG LEU 57 - HG LEU 37 22.77 +/- 0.71 0.000% * 0.1183% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG LEU 37 23.92 +/- 0.79 0.000% * 0.1296% (0.41 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.85, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 6.56, residual support = 215.1: O T QD2 LEU 37 - HG LEU 37 2.11 +/- 0.02 99.776% * 97.6175% (0.99 6.56 215.08) = 99.999% kept QG2 ILE 9 - HG LEU 37 6.67 +/- 0.78 0.122% * 0.2403% (0.80 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 37 8.08 +/- 0.77 0.037% * 0.2692% (0.89 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 37 7.83 +/- 0.15 0.038% * 0.2294% (0.76 0.02 24.36) = 0.000% QG2 ILE 79 - HG LEU 37 9.47 +/- 0.59 0.013% * 0.1461% (0.48 0.02 0.02) = 0.000% QD1 LEU 68 - HG LEU 37 12.58 +/- 0.59 0.002% * 0.3002% (0.99 0.02 0.02) = 0.000% QD1 LEU 7 - HG LEU 37 11.80 +/- 0.74 0.003% * 0.1699% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 37 11.78 +/- 0.44 0.003% * 0.1579% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 37 12.66 +/- 0.63 0.002% * 0.2234% (0.74 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 37 13.13 +/- 0.74 0.002% * 0.2507% (0.83 0.02 0.02) = 0.000% QD1 LEU 50 - HG LEU 37 16.81 +/- 0.55 0.000% * 0.2403% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 37 19.89 +/- 0.64 0.000% * 0.1024% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 37 37.34 +/- 9.74 0.000% * 0.0526% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.16, 1.72, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 6.29, residual support = 215.1: O T HA LEU 37 - HG LEU 37 3.65 +/- 0.22 99.873% * 97.9512% (0.83 6.29 215.08) = 100.000% kept HB THR 14 - HG LEU 37 12.22 +/- 1.05 0.090% * 0.3346% (0.89 0.02 0.02) = 0.000% HA VAL 84 - HG LEU 37 15.67 +/- 0.37 0.016% * 0.3697% (0.99 0.02 0.02) = 0.000% T HA GLU- 98 - HG LEU 37 19.93 +/- 1.71 0.004% * 0.3600% (0.96 0.02 0.02) = 0.000% T HA GLU- 89 - HG LEU 37 20.51 +/- 0.59 0.003% * 0.3116% (0.83 0.02 0.02) = 0.000% HA THR 85 - HG LEU 37 16.70 +/- 0.73 0.011% * 0.0576% (0.15 0.02 0.02) = 0.000% HA1 GLY 72 - HG LEU 37 23.02 +/- 0.66 0.002% * 0.1037% (0.28 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 37 47.00 +/-11.97 0.000% * 0.1672% (0.45 0.02 0.02) = 0.000% HA LYS+ 118 - HG LEU 37 54.90 +/-12.69 0.000% * 0.3444% (0.92 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 497 (0.93, 0.93, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 37 - QD1 LEU 37 (0.81) kept Peak 498 (0.85, 0.93, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.784, support = 6.36, residual support = 215.1: O T QD2 LEU 37 - QD1 LEU 37 2.03 +/- 0.06 99.828% * 97.4391% (0.78 6.36 215.08) = 100.000% kept QG2 ILE 9 - QD1 LEU 37 6.86 +/- 0.44 0.075% * 0.2752% (0.70 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 LEU 37 7.70 +/- 0.53 0.038% * 0.3001% (0.77 0.02 0.02) = 0.000% T QG2 VAL 39 - QD1 LEU 37 8.07 +/- 0.04 0.026% * 0.2650% (0.68 0.02 24.36) = 0.000% QG2 ILE 79 - QD1 LEU 37 9.07 +/- 0.45 0.014% * 0.1796% (0.46 0.02 0.02) = 0.000% QD1 LEU 68 - QD1 LEU 37 10.87 +/- 0.52 0.005% * 0.3144% (0.81 0.02 0.02) = 0.000% QD1 LEU 7 - QD1 LEU 37 10.41 +/- 0.58 0.006% * 0.1544% (0.40 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 37 11.26 +/- 0.27 0.004% * 0.1924% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 37 12.27 +/- 0.56 0.002% * 0.2845% (0.73 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 37 12.01 +/- 0.37 0.002% * 0.2344% (0.60 0.02 0.02) = 0.000% QD1 LEU 50 - QD1 LEU 37 14.99 +/- 0.48 0.001% * 0.2304% (0.59 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 37 17.35 +/- 0.46 0.000% * 0.1304% (0.33 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 499 (4.16, 0.93, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.678, support = 6.0, residual support = 215.1: T HA LEU 37 - QD1 LEU 37 4.05 +/- 0.12 99.699% * 97.8553% (0.68 6.00 215.08) = 99.999% kept HB THR 14 - QD1 LEU 37 11.65 +/- 0.50 0.189% * 0.3502% (0.73 0.02 0.02) = 0.001% HA VAL 84 - QD1 LEU 37 14.84 +/- 0.24 0.041% * 0.3871% (0.81 0.02 0.02) = 0.000% T HA GLU- 98 - QD1 LEU 37 16.92 +/- 1.36 0.021% * 0.3769% (0.78 0.02 0.02) = 0.000% T HA GLU- 89 - QD1 LEU 37 18.99 +/- 0.49 0.010% * 0.3262% (0.68 0.02 0.02) = 0.000% HA THR 85 - QD1 LEU 37 15.45 +/- 0.53 0.033% * 0.0603% (0.13 0.02 0.02) = 0.000% HA1 GLY 72 - QD1 LEU 37 20.17 +/- 0.53 0.007% * 0.1086% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - QD1 LEU 37 38.12 +/- 9.88 0.001% * 0.1751% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - QD1 LEU 37 44.80 +/-10.50 0.000% * 0.3605% (0.75 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 500 (0.86, 0.86, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 37 - QD2 LEU 37 (0.15) kept Peak 501 (0.93, 0.86, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.151, support = 6.36, residual support = 215.1: O T QD1 LEU 37 - QD2 LEU 37 2.03 +/- 0.06 99.541% * 98.8547% (0.15 6.36 215.08) = 99.999% kept T QG1 VAL 39 - QD2 LEU 37 5.07 +/- 0.26 0.450% * 0.2134% (0.10 0.02 24.36) = 0.001% T QG2 THR 10 - QD2 LEU 37 10.52 +/- 0.38 0.005% * 0.2827% (0.14 0.02 0.02) = 0.000% QG1 VAL 73 - QD2 LEU 37 12.02 +/- 0.87 0.003% * 0.2134% (0.10 0.02 0.02) = 0.000% QG1 VAL 97 - QD2 LEU 37 13.93 +/- 1.89 0.001% * 0.2134% (0.10 0.02 0.02) = 0.000% HG LEU 57 - QD2 LEU 37 18.96 +/- 0.68 0.000% * 0.1060% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 74 - QD2 LEU 37 19.85 +/- 1.16 0.000% * 0.1166% (0.06 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 502 (4.16, 0.86, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.126, support = 0.02, residual support = 214.6: T HA LEU 37 - QD2 LEU 37 3.33 +/- 0.42 99.768% * 13.2009% (0.13 0.02 215.08) = 99.768% kept HB THR 14 - QD2 LEU 37 10.13 +/- 0.99 0.156% * 14.1738% (0.14 0.02 0.02) = 0.168% T HA VAL 84 - QD2 LEU 37 13.14 +/- 0.62 0.033% * 15.6645% (0.15 0.02 0.02) = 0.039% T HA GLU- 98 - QD2 LEU 37 16.71 +/- 1.99 0.011% * 15.2523% (0.15 0.02 0.02) = 0.013% T HA GLU- 89 - QD2 LEU 37 17.13 +/- 0.54 0.006% * 13.2009% (0.13 0.02 0.02) = 0.006% HA THR 85 - QD2 LEU 37 14.05 +/- 0.80 0.021% * 2.4385% (0.02 0.02 0.02) = 0.004% T HA1 GLY 72 - QD2 LEU 37 19.13 +/- 1.00 0.004% * 4.3942% (0.04 0.02 0.02) = 0.001% HA ARG+ 115 - QD2 LEU 37 39.07 +/-10.17 0.000% * 7.0856% (0.07 0.02 0.02) = 0.000% HA LYS+ 118 - QD2 LEU 37 45.66 +/-10.79 0.000% * 14.5893% (0.14 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 12 structures by 0.17 A, eliminated. Peak unassigned. Peak 503 (3.42, 3.42, 56.10 ppm): 1 diagonal assignment: * HA LEU 57 - HA LEU 57 (0.47) kept Peak 504 (1.58, 3.42, 56.10 ppm): 10 chemical-shift based assignments, quality = 0.631, support = 6.89, residual support = 295.7: O T HB2 LEU 57 - HA LEU 57 3.01 +/- 0.01 80.761% * 40.1199% (0.65 7.16 320.05) = 86.082% kept QD LYS+ 58 - HA LEU 57 5.07 +/- 1.11 9.707% * 40.7935% (0.69 6.89 192.43) = 10.520% kept HB3 LYS+ 58 - HA LEU 57 4.56 +/- 0.12 6.893% * 18.5249% (0.31 7.00 192.43) = 3.393% HB3 GLN 49 - HA LEU 57 5.97 +/- 1.08 2.611% * 0.0671% (0.39 0.02 43.12) = 0.005% HG2 ARG+ 47 - HA LEU 57 12.49 +/- 0.58 0.016% * 0.1182% (0.68 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 57 14.23 +/- 0.28 0.007% * 0.0623% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LEU 57 19.26 +/- 0.61 0.001% * 0.1120% (0.65 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 57 17.27 +/- 0.72 0.002% * 0.0531% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HA LEU 57 23.75 +/- 0.69 0.000% * 0.0329% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HA LEU 57 55.20 +/-12.04 0.000% * 0.1161% (0.67 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 505 (1.16, 3.42, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.94, residual support = 320.0: O T HB3 LEU 57 - HA LEU 57 2.38 +/- 0.04 99.813% * 98.7225% (0.60 6.94 320.05) = 100.000% kept QG2 THR 10 - HA LEU 57 7.89 +/- 0.34 0.078% * 0.2597% (0.54 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 57 8.00 +/- 1.04 0.102% * 0.0506% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA LEU 57 14.52 +/- 0.58 0.002% * 0.3249% (0.68 0.02 0.02) = 0.000% HG13 ILE 48 - HA LEU 57 13.27 +/- 0.29 0.003% * 0.0574% (0.12 0.02 0.02) = 0.000% HB3 LEU 68 - HA LEU 57 15.14 +/- 0.76 0.002% * 0.0506% (0.11 0.02 0.02) = 0.000% QG2 THR 42 - HA LEU 57 20.44 +/- 0.33 0.000% * 0.1012% (0.21 0.02 0.02) = 0.000% QG2 THR 111 - HA LEU 57 43.78 +/- 9.14 0.000% * 0.3213% (0.67 0.02 0.02) = 0.000% QG LYS+ 118 - HA LEU 57 62.25 +/-13.78 0.000% * 0.1118% (0.23 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 506 (0.94, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.68, support = 6.97, residual support = 320.0: O T HG LEU 57 - HA LEU 57 3.36 +/- 0.25 99.290% * 99.2670% (0.68 6.97 320.05) = 99.998% kept QG2 THR 10 - HA LEU 57 7.89 +/- 0.34 0.683% * 0.2713% (0.65 0.02 0.02) = 0.002% T HG3 ARG+ 74 - HA LEU 57 14.46 +/- 0.54 0.017% * 0.2867% (0.68 0.02 0.02) = 0.000% QG2 VAL 43 - HA LEU 57 16.91 +/- 0.80 0.007% * 0.0569% (0.14 0.02 0.02) = 0.000% QD1 LEU 37 - HA LEU 57 20.01 +/- 0.57 0.002% * 0.1181% (0.28 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 507 (0.71, 3.42, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.86, residual support = 320.0: T QD1 LEU 57 - HA LEU 57 3.80 +/- 0.23 96.143% * 98.8048% (0.68 6.87 320.05) = 99.991% kept QD1 ILE 79 - HA LEU 57 7.41 +/- 0.21 1.857% * 0.2878% (0.68 0.02 0.02) = 0.006% QG2 THR 10 - HA LEU 57 7.89 +/- 0.34 1.299% * 0.0972% (0.23 0.02 0.02) = 0.001% QG2 VAL 73 - HA LEU 57 9.69 +/- 0.13 0.367% * 0.2898% (0.68 0.02 0.02) = 0.001% QG1 VAL 82 - HA LEU 57 9.99 +/- 0.44 0.326% * 0.2325% (0.55 0.02 0.02) = 0.001% QG2 VAL 4 - HA LEU 57 18.85 +/- 0.30 0.007% * 0.2878% (0.68 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 508 (1.16, 1.16, 41.54 ppm): 1 diagonal assignment: * HB3 LEU 57 - HB3 LEU 57 (0.93) kept Peak 509 (1.57, 1.57, 41.54 ppm): 1 diagonal assignment: * HB2 LEU 57 - HB2 LEU 57 (0.67) kept Peak 510 (3.42, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 7.16, residual support = 320.0: O T HA LEU 57 - HB2 LEU 57 3.01 +/- 0.01 100.000% *100.0000% (0.55 7.16 320.05) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 511 (3.42, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.721, support = 6.94, residual support = 320.0: O T HA LEU 57 - HB3 LEU 57 2.38 +/- 0.04 100.000% *100.0000% (0.72 6.94 320.05) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 512 (1.58, 1.16, 41.54 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 7.16, residual support = 320.0: O T HB2 LEU 57 - HB3 LEU 57 1.75 +/- 0.00 99.830% * 98.0744% (0.82 7.16 320.05) = 100.000% kept QD LYS+ 58 - HB3 LEU 57 6.99 +/- 1.18 0.049% * 0.3094% (0.93 0.02 192.43) = 0.000% HB3 GLN 49 - HB3 LEU 57 6.36 +/- 1.03 0.083% * 0.1415% (0.42 0.02 43.12) = 0.000% HB3 LYS+ 58 - HB3 LEU 57 6.57 +/- 0.11 0.036% * 0.1462% (0.44 0.02 192.43) = 0.000% HG2 ARG+ 47 - HB3 LEU 57 12.14 +/- 0.75 0.001% * 0.3046% (0.91 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 57 15.70 +/- 0.27 0.000% * 0.1298% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 57 20.54 +/- 0.59 0.000% * 0.3128% (0.94 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 57 19.23 +/- 0.71 0.000% * 0.1787% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 57 20.63 +/- 0.28 0.000% * 0.0487% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 57 24.34 +/- 0.85 0.000% * 0.0625% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 57 55.79 +/-12.03 0.000% * 0.2914% (0.87 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.17, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 7.16, residual support = 320.0: O T HB3 LEU 57 - HB2 LEU 57 1.75 +/- 0.00 99.995% * 98.8295% (0.80 7.16 320.05) = 100.000% kept QG2 THR 10 - HB2 LEU 57 9.31 +/- 0.42 0.005% * 0.2140% (0.62 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB2 LEU 57 16.96 +/- 0.63 0.000% * 0.2616% (0.76 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 57 14.89 +/- 0.55 0.000% * 0.1038% (0.30 0.02 0.02) = 0.000% QG2 THR 42 - HB2 LEU 57 21.30 +/- 0.55 0.000% * 0.1565% (0.46 0.02 0.02) = 0.000% QG2 THR 111 - HB2 LEU 57 45.20 +/- 8.94 0.000% * 0.2669% (0.78 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 LEU 57 63.72 +/-13.44 0.000% * 0.1677% (0.49 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 514 (0.94, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.742, support = 7.34, residual support = 320.0: O T HG LEU 57 - HB2 LEU 57 2.46 +/- 0.03 99.948% * 99.1479% (0.74 7.34 320.05) = 100.000% kept QG2 THR 10 - HB2 LEU 57 9.31 +/- 0.42 0.035% * 0.2744% (0.75 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 10.82 +/- 0.24 0.014% * 0.0451% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 16.90 +/- 0.58 0.001% * 0.2767% (0.76 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 15.23 +/- 0.78 0.002% * 0.0451% (0.12 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 21.83 +/- 0.61 0.000% * 0.1656% (0.46 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 21.73 +/- 1.84 0.000% * 0.0451% (0.12 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 515 (0.94, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.925, support = 6.72, residual support = 320.0: O T HG LEU 57 - HB3 LEU 57 2.94 +/- 0.21 99.689% * 99.2296% (0.93 6.72 320.05) = 99.999% kept QG2 THR 10 - HB3 LEU 57 7.87 +/- 0.44 0.305% * 0.2840% (0.89 0.02 0.02) = 0.001% T HG3 ARG+ 74 - HB3 LEU 57 16.82 +/- 0.54 0.003% * 0.2986% (0.94 0.02 0.02) = 0.000% QG2 VAL 43 - HB3 LEU 57 17.49 +/- 0.86 0.002% * 0.0528% (0.17 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 LEU 57 20.70 +/- 0.66 0.001% * 0.1351% (0.42 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 516 (0.71, 1.16, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 6.52, residual support = 320.0: O T QD1 LEU 57 - HB3 LEU 57 2.53 +/- 0.29 99.713% * 98.7431% (0.94 6.52 320.05) = 99.999% kept QD1 ILE 79 - HB3 LEU 57 8.82 +/- 0.30 0.073% * 0.3027% (0.94 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 57 7.87 +/- 0.44 0.157% * 0.1022% (0.32 0.02 0.02) = 0.000% QG1 VAL 82 - HB3 LEU 57 9.52 +/- 0.55 0.042% * 0.2446% (0.76 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 57 11.46 +/- 0.17 0.015% * 0.3047% (0.94 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 57 20.63 +/- 0.25 0.000% * 0.3027% (0.94 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 517 (0.13, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 6.82, residual support = 320.0: O T QD2 LEU 57 - HB3 LEU 57 2.46 +/- 0.04 100.000% *100.0000% (0.94 6.82 320.05) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 518 (0.71, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 6.94, residual support = 320.0: O T QD1 LEU 57 - HB2 LEU 57 2.26 +/- 0.04 99.946% * 98.8182% (0.80 6.94 320.05) = 100.000% kept QD1 ILE 79 - HB2 LEU 57 9.57 +/- 0.27 0.018% * 0.2846% (0.80 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 LEU 57 10.52 +/- 0.58 0.010% * 0.2299% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 9.31 +/- 0.42 0.021% * 0.0961% (0.27 0.02 0.02) = 0.000% T QG2 VAL 73 - HB2 LEU 57 11.98 +/- 0.15 0.004% * 0.2865% (0.80 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 57 21.25 +/- 0.29 0.000% * 0.2846% (0.80 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.13, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 7.31, residual support = 320.0: O T QD2 LEU 57 - HB2 LEU 57 3.21 +/- 0.00 100.000% *100.0000% (0.80 7.31 320.05) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 520 (0.95, 0.95, 26.98 ppm): 2 diagonal assignments: * HG LEU 57 - HG LEU 57 (0.18) kept HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) kept Peak 521 (0.71, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 6.98, residual support = 320.0: O T QD1 LEU 57 - HG LEU 57 2.09 +/- 0.01 99.794% * 97.4073% (0.17 6.98 320.05) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 6.44 +/- 0.40 0.127% * 0.2802% (0.17 0.02 3.93) = 0.000% QD1 ILE 79 - HG LEU 57 8.40 +/- 0.42 0.025% * 0.2790% (0.17 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 9.62 +/- 0.30 0.011% * 0.2784% (0.17 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 9.41 +/- 0.45 0.013% * 0.2254% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 10.30 +/- 0.95 0.008% * 0.2784% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 9.13 +/- 0.37 0.015% * 0.0942% (0.06 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 10.99 +/- 0.46 0.005% * 0.2809% (0.18 0.02 0.02) = 0.000% T QD1 LEU 57 - HG3 ARG+ 74 15.04 +/- 0.83 0.001% * 0.2784% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.77 +/- 0.40 0.001% * 0.0940% (0.06 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.35 +/- 0.53 0.000% * 0.2249% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 20.47 +/- 0.51 0.000% * 0.2790% (0.17 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 522 (0.13, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.176, support = 7.25, residual support = 320.0: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.01 99.998% * 99.7256% (0.18 7.25 320.05) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 13.11 +/- 0.53 0.002% * 0.2744% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 523 (1.16, 0.95, 26.98 ppm): 18 chemical-shift based assignments, quality = 0.166, support = 6.0, residual support = 203.5: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 95.159% * 97.2338% (0.17 6.00 203.53) = 99.986% kept O T HB3 LEU 57 - HG LEU 57 2.94 +/- 0.21 4.819% * 0.2624% (0.13 0.02 320.05) = 0.014% QG2 THR 10 - HG LEU 57 9.13 +/- 0.37 0.005% * 0.2747% (0.14 0.02 0.02) = 0.000% HB3 LEU 68 - HG3 ARG+ 74 7.89 +/- 0.53 0.013% * 0.0763% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 10.39 +/- 1.00 0.003% * 0.0765% (0.04 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 16.39 +/- 0.91 0.000% * 0.3248% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.77 +/- 0.40 0.000% * 0.2741% (0.14 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 16.82 +/- 0.54 0.000% * 0.2618% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 14.34 +/- 0.42 0.000% * 0.0763% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 57 14.75 +/- 0.60 0.000% * 0.0530% (0.03 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 16.26 +/- 1.04 0.000% * 0.0765% (0.04 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 19.78 +/- 0.43 0.000% * 0.0765% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HG3 ARG+ 74 19.78 +/- 0.47 0.000% * 0.0529% (0.03 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 24.59 +/- 0.33 0.000% * 0.0763% (0.04 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 42.70 +/- 9.63 0.000% * 0.3163% (0.16 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 43.92 +/- 8.57 0.000% * 0.3170% (0.16 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 60.26 +/-15.79 0.000% * 0.0854% (0.04 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 62.68 +/-12.79 0.000% * 0.0856% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 524 (3.42, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.0995, support = 6.97, residual support = 320.0: O T HA LEU 57 - HG LEU 57 3.36 +/- 0.25 99.983% * 99.7146% (0.10 6.97 320.05) = 100.000% kept T HA LEU 57 - HG3 ARG+ 74 14.46 +/- 0.54 0.017% * 0.2854% (0.10 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 525 (0.71, 0.71, 26.34 ppm): 1 diagonal assignment: * QD1 LEU 57 - QD1 LEU 57 (1.00) kept Peak 526 (0.13, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 6.93, residual support = 320.0: O T QD2 LEU 57 - QD1 LEU 57 2.01 +/- 0.06 100.000% *100.0000% (1.00 6.93 320.05) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 527 (0.94, 0.71, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 6.98, residual support = 320.0: O T HG LEU 57 - QD1 LEU 57 2.09 +/- 0.01 99.918% * 99.1484% (0.95 6.98 320.05) = 100.000% kept QG2 THR 10 - QD1 LEU 57 7.37 +/- 0.55 0.059% * 0.2821% (0.94 0.02 0.02) = 0.000% T QG1 VAL 73 - QD1 LEU 57 8.92 +/- 0.47 0.018% * 0.0406% (0.14 0.02 0.02) = 0.000% T HG3 ARG+ 74 - QD1 LEU 57 15.04 +/- 0.83 0.001% * 0.2897% (0.97 0.02 0.02) = 0.000% QG1 VAL 39 - QD1 LEU 57 11.53 +/- 0.67 0.004% * 0.0406% (0.14 0.02 0.02) = 0.000% QD1 LEU 37 - QD1 LEU 57 17.33 +/- 0.63 0.000% * 0.1579% (0.53 0.02 0.02) = 0.000% QG1 VAL 97 - QD1 LEU 57 16.75 +/- 1.63 0.001% * 0.0406% (0.14 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 528 (1.57, 0.71, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.94, residual support = 320.0: O T HB2 LEU 57 - QD1 LEU 57 2.26 +/- 0.04 97.292% * 97.9671% (0.84 6.94 320.05) = 99.995% kept HB3 GLN 49 - QD1 LEU 57 5.07 +/- 0.90 1.674% * 0.1389% (0.41 0.02 43.12) = 0.002% QD LYS+ 58 - QD1 LEU 57 6.62 +/- 1.10 0.349% * 0.3260% (0.97 0.02 192.43) = 0.001% HB3 LYS+ 58 - QD1 LEU 57 5.84 +/- 0.72 0.637% * 0.1584% (0.47 0.02 192.43) = 0.001% HG2 ARG+ 47 - QD1 LEU 57 8.57 +/- 0.92 0.042% * 0.3196% (0.95 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 57 12.41 +/- 0.52 0.004% * 0.1268% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 57 17.12 +/- 0.61 0.001% * 0.3371% (1.00 0.02 0.02) = 0.000% QD LYS+ 69 - QD1 LEU 57 16.21 +/- 0.79 0.001% * 0.2049% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD1 LEU 57 17.54 +/- 0.59 0.000% * 0.0592% (0.18 0.02 0.02) = 0.000% HB3 LEU 37 - QD1 LEU 57 20.22 +/- 0.94 0.000% * 0.0592% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 57 46.51 +/- 9.39 0.000% * 0.3030% (0.90 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.16, 0.71, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 6.52, residual support = 320.0: O T HB3 LEU 57 - QD1 LEU 57 2.53 +/- 0.29 99.802% * 98.7547% (0.95 6.52 320.05) = 100.000% kept QG2 THR 10 - QD1 LEU 57 7.37 +/- 0.55 0.174% * 0.2510% (0.78 0.02 0.02) = 0.000% HG13 ILE 48 - QD1 LEU 57 11.01 +/- 0.70 0.018% * 0.0798% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 LEU 57 15.04 +/- 0.81 0.004% * 0.3193% (1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD1 LEU 57 16.21 +/- 0.69 0.002% * 0.1316% (0.41 0.02 0.02) = 0.000% QG2 THR 111 - QD1 LEU 57 36.81 +/- 7.14 0.000% * 0.3200% (1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 LEU 57 52.47 +/-10.63 0.000% * 0.1435% (0.45 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.42, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 6.87, residual support = 320.0: T HA LEU 57 - QD1 LEU 57 3.80 +/- 0.23 100.000% *100.0000% (0.61 6.87 320.05) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 532 (0.13, 0.13, 63.22 ppm): 1 diagonal assignment: * QD2 LEU 57 - QD2 LEU 57 (1.00) kept Peak 533 (0.71, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.93, residual support = 320.0: O T QD1 LEU 57 - QD2 LEU 57 2.01 +/- 0.06 99.538% * 98.8154% (0.99 6.93 320.05) = 99.999% kept QD1 ILE 79 - QD2 LEU 57 5.71 +/- 0.31 0.207% * 0.2853% (0.99 0.02 0.02) = 0.001% QG1 VAL 82 - QD2 LEU 57 6.57 +/- 0.40 0.087% * 0.2305% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 57 6.03 +/- 0.26 0.143% * 0.0963% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - QD2 LEU 57 8.12 +/- 0.24 0.024% * 0.2872% (1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QD2 LEU 57 15.98 +/- 0.23 0.000% * 0.2853% (0.99 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 534 (0.94, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 7.25, residual support = 320.0: O T HG LEU 57 - QD2 LEU 57 2.11 +/- 0.01 99.806% * 99.2953% (0.99 7.25 320.05) = 99.999% kept QG2 THR 10 - QD2 LEU 57 6.03 +/- 0.26 0.189% * 0.2608% (0.94 0.02 0.02) = 0.000% T HG3 ARG+ 74 - QD2 LEU 57 13.11 +/- 0.53 0.002% * 0.2756% (1.00 0.02 0.02) = 0.000% QG2 VAL 43 - QD2 LEU 57 12.58 +/- 0.68 0.002% * 0.0547% (0.20 0.02 0.02) = 0.000% QD1 LEU 37 - QD2 LEU 57 15.70 +/- 0.49 0.001% * 0.1136% (0.41 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 535 (1.16, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.82, residual support = 320.0: O T HB3 LEU 57 - QD2 LEU 57 2.46 +/- 0.04 99.477% * 98.8098% (0.92 6.82 320.05) = 99.999% kept QG2 THR 10 - QD2 LEU 57 6.03 +/- 0.26 0.481% * 0.2469% (0.79 0.02 0.02) = 0.001% HG13 ILE 48 - QD2 LEU 57 9.34 +/- 0.45 0.036% * 0.0698% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD2 LEU 57 13.09 +/- 0.56 0.005% * 0.3137% (1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD2 LEU 57 15.30 +/- 0.33 0.002% * 0.1177% (0.38 0.02 0.02) = 0.000% QG2 THR 111 - QD2 LEU 57 35.44 +/- 7.30 0.000% * 0.3130% (1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD2 LEU 57 51.10 +/-10.78 0.000% * 0.1290% (0.41 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 536 (1.58, 0.13, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 6.79, residual support = 228.9: O T HB2 LEU 57 - QD2 LEU 57 3.21 +/- 0.00 39.795% * 50.5632% (0.92 7.31 320.05) = 61.648% kept HB3 GLN 49 - QD2 LEU 57 3.20 +/- 0.87 46.107% * 20.0182% (0.53 5.08 43.12) = 28.278% kept HB3 LYS+ 58 - QD2 LEU 57 3.92 +/- 0.14 11.464% * 28.6477% (0.45 8.45 192.43) = 10.062% kept QD LYS+ 58 - QD2 LEU 57 5.31 +/- 0.70 2.449% * 0.1496% (1.00 0.02 192.43) = 0.011% HG2 ARG+ 47 - QD2 LEU 57 8.01 +/- 0.50 0.155% * 0.1486% (0.99 0.02 0.02) = 0.001% QD LYS+ 66 - QD2 LEU 57 11.21 +/- 0.29 0.022% * 0.0730% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 57 15.01 +/- 0.57 0.004% * 0.1447% (0.97 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 57 14.65 +/- 0.53 0.005% * 0.0730% (0.49 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 57 18.42 +/- 0.68 0.001% * 0.0374% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 57 45.09 +/- 9.51 0.000% * 0.1447% (0.97 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.42, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 7.08, residual support = 320.0: T HA LEU 57 - QD2 LEU 57 1.99 +/- 0.13 100.000% *100.0000% (0.69 7.08 320.05) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 538 (4.65, 4.65, 53.84 ppm): 1 diagonal assignment: * HA LEU 61 - HA LEU 61 (0.55) kept Peak 540 (0.81, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 6.31, residual support = 199.3: T QD2 LEU 61 - HA LEU 61 2.41 +/- 0.49 97.979% * 99.1578% (0.64 6.31 199.31) = 99.997% kept T QD2 LEU 28 - HA LEU 61 5.15 +/- 0.39 1.632% * 0.1295% (0.26 0.02 28.10) = 0.002% T HG LEU 71 - HA LEU 61 7.27 +/- 0.26 0.239% * 0.1533% (0.31 0.02 0.29) = 0.000% QG2 ILE 79 - HA LEU 61 8.62 +/- 0.27 0.082% * 0.1074% (0.22 0.02 0.02) = 0.000% QD2 LEU 7 - HA LEU 61 10.61 +/- 0.69 0.027% * 0.1074% (0.22 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 61 10.06 +/- 0.35 0.029% * 0.0972% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 12.50 +/- 0.43 0.008% * 0.1988% (0.40 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 61 14.17 +/- 0.44 0.004% * 0.0486% (0.10 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 543 (0.75, 4.65, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.632, support = 5.31, residual support = 199.3: T QD1 LEU 61 - HA LEU 61 2.94 +/- 0.75 95.894% * 99.2825% (0.63 5.31 199.31) = 99.988% kept QG2 ILE 48 - HA LEU 61 5.58 +/- 0.23 4.036% * 0.2881% (0.49 0.02 26.76) = 0.012% QD2 LEU 35 - HA LEU 61 12.14 +/- 0.48 0.038% * 0.2590% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 12.50 +/- 0.43 0.033% * 0.1704% (0.29 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 544 (1.24, 4.65, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 6.0, residual support = 199.3: O T HB3 LEU 61 - HA LEU 61 2.52 +/- 0.12 99.696% * 99.2639% (0.60 6.00 199.31) = 100.000% kept HB3 LYS+ 58 - HA LEU 61 7.10 +/- 0.31 0.218% * 0.0483% (0.09 0.02 0.02) = 0.000% HG LEU 50 - HA LEU 61 9.02 +/- 0.37 0.053% * 0.1080% (0.20 0.02 6.92) = 0.000% HG LEU 31 - HA LEU 61 10.32 +/- 0.56 0.024% * 0.1703% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 12.50 +/- 0.43 0.007% * 0.1975% (0.36 0.02 0.02) = 0.000% QG2 THR 85 - HA LEU 61 16.06 +/- 0.61 0.002% * 0.2122% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 545 (1.54, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.637, support = 6.0, residual support = 199.3: O HG LEU 61 - HA LEU 61 3.52 +/- 0.29 97.385% * 98.4015% (0.64 6.00 199.31) = 99.994% kept HB3 LYS+ 58 - HA LEU 61 7.10 +/- 0.31 1.634% * 0.2123% (0.41 0.02 0.02) = 0.004% HG2 LYS+ 66 - HA LEU 61 7.80 +/- 0.22 0.899% * 0.2740% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 69 - HA LEU 61 13.87 +/- 0.35 0.028% * 0.3215% (0.62 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 61 12.87 +/- 0.54 0.045% * 0.1857% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LEU 61 18.42 +/- 0.69 0.005% * 0.3280% (0.64 0.02 0.02) = 0.000% QD LYS+ 21 - HA LEU 61 18.81 +/- 0.33 0.004% * 0.0912% (0.18 0.02 0.02) = 0.000% QD LYS+ 118 - HA LEU 61 60.02 +/-11.80 0.000% * 0.1857% (0.36 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 546 (1.77, 4.65, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 6.0, residual support = 199.3: O T HB2 LEU 61 - HA LEU 61 2.99 +/- 0.11 94.824% * 98.6311% (0.64 6.00 199.31) = 99.995% kept HB3 LEU 71 - HA LEU 61 5.29 +/- 0.39 3.566% * 0.0651% (0.13 0.02 0.29) = 0.002% QD1 LEU 71 - HA LEU 61 6.00 +/- 0.24 1.524% * 0.1474% (0.29 0.02 0.29) = 0.002% HB3 LYS+ 66 - HA LEU 61 10.30 +/- 0.26 0.058% * 0.3035% (0.59 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 61 12.23 +/- 0.26 0.021% * 0.1234% (0.24 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 61 16.86 +/- 0.27 0.003% * 0.2258% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 61 18.90 +/- 0.37 0.002% * 0.3110% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LEU 61 17.44 +/- 0.39 0.002% * 0.0576% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 61 38.82 +/- 5.90 0.000% * 0.1352% (0.26 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 548 (1.25, 1.25, 41.87 ppm): 1 diagonal assignment: * HB3 LEU 61 - HB3 LEU 61 (0.52) kept Peak 549 (1.77, 1.77, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 61 - HB2 LEU 61 (0.52) kept Peak 550 (1.77, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 6.0, residual support = 199.3: O T HB2 LEU 61 - HB3 LEU 61 1.75 +/- 0.00 98.446% * 98.6311% (0.52 6.00 199.31) = 99.998% kept QD1 LEU 71 - HB3 LEU 61 4.17 +/- 0.36 0.603% * 0.1474% (0.23 0.02 0.29) = 0.001% HB3 LEU 71 - HB3 LEU 61 3.93 +/- 0.49 0.944% * 0.0651% (0.10 0.02 0.29) = 0.001% HB3 LYS+ 66 - HB3 LEU 61 8.97 +/- 0.57 0.006% * 0.3035% (0.48 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 61 12.07 +/- 0.38 0.001% * 0.1234% (0.19 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LEU 61 15.28 +/- 0.38 0.000% * 0.2258% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 LEU 61 17.03 +/- 0.43 0.000% * 0.3110% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 LEU 61 15.26 +/- 0.45 0.000% * 0.0576% (0.09 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 61 37.36 +/- 5.99 0.000% * 0.1352% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.25, 1.77, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.515, support = 6.0, residual support = 199.3: O T HB3 LEU 61 - HB2 LEU 61 1.75 +/- 0.00 99.956% * 99.1771% (0.52 6.00 199.31) = 100.000% kept HG LEU 31 - HB2 LEU 61 7.50 +/- 0.51 0.018% * 0.2406% (0.37 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 61 8.33 +/- 0.30 0.009% * 0.1743% (0.27 0.02 6.92) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 7.65 +/- 0.48 0.016% * 0.0512% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.24 +/- 0.55 0.002% * 0.1814% (0.28 0.02 0.02) = 0.000% QG2 THR 85 - HB2 LEU 61 14.60 +/- 0.53 0.000% * 0.1244% (0.19 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 61 49.32 +/- 8.72 0.000% * 0.0511% (0.08 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 552 (0.82, 1.25, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.469, support = 6.08, residual support = 180.3: O T QD2 LEU 61 - HB3 LEU 61 2.90 +/- 0.30 64.123% * 80.3931% (0.51 6.31 199.31) = 88.912% kept QD2 LEU 28 - HB3 LEU 61 3.29 +/- 0.41 34.037% * 18.8804% (0.18 4.26 28.10) = 11.084% kept HG LEU 71 - HB3 LEU 61 5.66 +/- 0.50 1.485% * 0.1472% (0.29 0.02 0.29) = 0.004% T QG2 ILE 79 - HB3 LEU 61 7.55 +/- 0.45 0.212% * 0.1069% (0.21 0.02 0.02) = 0.000% QD2 LEU 7 - HB3 LEU 61 9.60 +/- 0.57 0.057% * 0.0723% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 61 9.94 +/- 0.57 0.041% * 0.0975% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 12.41 +/- 0.71 0.011% * 0.1655% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 61 11.48 +/- 0.53 0.017% * 0.0401% (0.08 0.02 0.02) = 0.000% T QG2 ILE 9 - HB3 LEU 61 12.25 +/- 0.47 0.012% * 0.0455% (0.09 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 61 13.54 +/- 0.65 0.006% * 0.0514% (0.10 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 554 (0.75, 1.25, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 5.31, residual support = 199.3: O T QD1 LEU 61 - HB3 LEU 61 2.32 +/- 0.29 95.813% * 99.3152% (0.52 5.31 199.31) = 99.988% kept QG2 ILE 48 - HB3 LEU 61 4.46 +/- 0.46 4.170% * 0.2720% (0.37 0.02 26.76) = 0.012% QD2 LEU 35 - HB3 LEU 61 10.92 +/- 0.61 0.012% * 0.2423% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 12.41 +/- 0.71 0.006% * 0.1704% (0.23 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 555 (0.75, 1.77, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.493, support = 4.94, residual support = 172.4: O T QD1 LEU 61 - HB2 LEU 61 2.80 +/- 0.42 68.352% * 71.2246% (0.52 5.31 199.31) = 84.403% kept T QG2 ILE 48 - HB2 LEU 61 3.26 +/- 0.18 31.589% * 28.4794% (0.37 2.92 26.76) = 15.597% kept QD2 LEU 35 - HB2 LEU 61 9.88 +/- 0.46 0.041% * 0.1738% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.24 +/- 0.55 0.019% * 0.1222% (0.23 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.82, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.456, support = 5.89, residual support = 173.2: O QD2 LEU 61 - HB2 LEU 61 2.76 +/- 0.44 51.862% * 82.9273% (0.51 6.31 199.31) = 84.733% kept T QD2 LEU 28 - HB2 LEU 61 2.79 +/- 0.49 47.467% * 16.3234% (0.18 3.57 28.10) = 15.265% kept T HG LEU 71 - HB2 LEU 61 6.91 +/- 0.32 0.234% * 0.1518% (0.29 0.02 0.29) = 0.001% QG2 ILE 79 - HB2 LEU 61 6.51 +/- 0.24 0.303% * 0.1102% (0.21 0.02 0.02) = 0.001% QG2 VAL 84 - HB2 LEU 61 8.85 +/- 0.31 0.049% * 0.1006% (0.19 0.02 0.02) = 0.000% QD2 LEU 7 - HB2 LEU 61 9.31 +/- 0.59 0.038% * 0.0745% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.24 +/- 0.55 0.012% * 0.1708% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 61 10.53 +/- 0.28 0.017% * 0.0414% (0.08 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 61 11.12 +/- 0.30 0.012% * 0.0470% (0.09 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 61 12.28 +/- 0.42 0.006% * 0.0531% (0.10 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.54, 1.54, 26.98 ppm): 1 diagonal assignment: * HG LEU 61 - HG LEU 61 (0.99) kept Peak 559 (0.81, 0.81, 63.87 ppm): 1 diagonal assignment: * QD2 LEU 61 - QD2 LEU 61 (1.00) kept Peak 560 (1.25, 0.81, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 199.3: O T HB3 LEU 61 - QD2 LEU 61 2.90 +/- 0.30 79.492% * 99.1067% (0.99 6.31 199.31) = 99.979% kept HB3 LYS+ 58 - QD2 LEU 61 4.00 +/- 0.36 14.756% * 0.0499% (0.16 0.02 0.02) = 0.009% HG LEU 50 - QD2 LEU 61 5.13 +/- 0.53 3.749% * 0.1794% (0.57 0.02 6.92) = 0.009% HG LEU 31 - QD2 LEU 61 7.45 +/- 1.08 0.550% * 0.2422% (0.76 0.02 0.02) = 0.002% T HG13 ILE 79 - QD2 LEU 61 6.48 +/- 0.95 1.314% * 0.0429% (0.14 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 61 8.95 +/- 0.85 0.126% * 0.1725% (0.54 0.02 0.02) = 0.000% QG2 THR 85 - QD2 LEU 61 13.58 +/- 0.74 0.009% * 0.1081% (0.34 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 61 17.09 +/- 1.79 0.003% * 0.0429% (0.14 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 61 42.28 +/- 7.86 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.55, 0.81, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 6.31, residual support = 199.3: O HG LEU 61 - QD2 LEU 61 2.12 +/- 0.01 97.374% * 98.4351% (0.95 6.31 199.31) = 99.994% kept HB3 LYS+ 58 - QD2 LEU 61 4.00 +/- 0.36 2.531% * 0.2039% (0.62 0.02 0.02) = 0.005% T HG2 LYS+ 66 - QD2 LEU 61 7.16 +/- 0.53 0.074% * 0.2133% (0.65 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 61 10.23 +/- 0.71 0.009% * 0.2520% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD2 LEU 61 10.73 +/- 0.43 0.006% * 0.3268% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD2 LEU 61 13.83 +/- 1.05 0.001% * 0.3119% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 61 11.75 +/- 1.27 0.004% * 0.0822% (0.25 0.02 0.02) = 0.000% QD LYS+ 21 - QD2 LEU 61 14.13 +/- 0.64 0.001% * 0.0509% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - QD2 LEU 61 49.74 +/-10.36 0.000% * 0.1238% (0.38 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 562 (4.65, 0.81, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.31, residual support = 199.3: T HA LEU 61 - QD2 LEU 61 2.41 +/- 0.49 99.615% * 98.8644% (0.97 6.31 199.31) = 99.999% kept HA ARG+ 47 - QD2 LEU 61 7.60 +/- 0.80 0.319% * 0.3218% (0.99 0.02 0.02) = 0.001% HA SER 67 - QD2 LEU 61 9.28 +/- 0.44 0.054% * 0.3133% (0.97 0.02 0.02) = 0.000% HA PRO 17 - QD2 LEU 61 14.10 +/- 1.09 0.007% * 0.2357% (0.73 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 61 16.68 +/- 1.06 0.002% * 0.1838% (0.57 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 61 15.56 +/- 1.03 0.003% * 0.0810% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 563 (0.75, 0.75, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 61 - QD1 LEU 61 (0.94) kept Peak 564 (0.82, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 5.71, residual support = 199.2: O QD2 LEU 61 - QD1 LEU 61 2.07 +/- 0.03 77.809% * 98.9890% (0.93 5.71 199.31) = 99.962% kept QD2 LEU 28 - QD1 LEU 61 3.06 +/- 0.90 20.986% * 0.1313% (0.35 0.02 28.10) = 0.036% HG LEU 71 - QD1 LEU 61 4.66 +/- 0.76 0.838% * 0.1841% (0.49 0.02 0.29) = 0.002% QG2 ILE 79 - QD1 LEU 61 5.84 +/- 1.00 0.257% * 0.1313% (0.35 0.02 0.02) = 0.000% QD2 LEU 7 - QD1 LEU 61 6.60 +/- 0.69 0.084% * 0.1080% (0.29 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 61 9.72 +/- 0.87 0.008% * 0.2218% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 61 9.32 +/- 0.72 0.009% * 0.1193% (0.32 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 61 9.94 +/- 0.91 0.007% * 0.0540% (0.15 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 61 11.76 +/- 0.94 0.002% * 0.0613% (0.16 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 565 (1.24, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 5.31, residual support = 199.3: O T HB3 LEU 61 - QD1 LEU 61 2.32 +/- 0.29 96.867% * 99.1691% (0.93 5.31 199.31) = 99.996% kept HG LEU 50 - QD1 LEU 61 5.37 +/- 0.41 1.023% * 0.1548% (0.39 0.02 6.92) = 0.002% HG LEU 31 - QD1 LEU 61 6.93 +/- 1.33 0.469% * 0.2284% (0.57 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD1 LEU 61 4.93 +/- 0.47 1.589% * 0.0550% (0.14 0.02 0.02) = 0.001% T QG2 THR 10 - QD1 LEU 61 9.72 +/- 0.87 0.048% * 0.2094% (0.52 0.02 0.02) = 0.000% QG2 THR 85 - QD1 LEU 61 14.15 +/- 0.84 0.003% * 0.1833% (0.46 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 5.31, residual support = 199.3: O HG LEU 61 - QD1 LEU 61 2.10 +/- 0.01 98.936% * 98.1469% (0.89 5.31 199.31) = 99.997% kept HB3 LYS+ 58 - QD1 LEU 61 4.93 +/- 0.47 0.706% * 0.2414% (0.58 0.02 0.02) = 0.002% HG2 LYS+ 66 - QD1 LEU 61 5.68 +/- 0.71 0.316% * 0.2526% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 69 - QD1 LEU 61 9.29 +/- 0.67 0.015% * 0.3871% (0.93 0.02 0.02) = 0.000% QD LYS+ 69 - QD1 LEU 61 9.01 +/- 0.70 0.018% * 0.2984% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 LEU 61 13.40 +/- 1.28 0.002% * 0.3694% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 61 11.08 +/- 1.22 0.006% * 0.0974% (0.23 0.02 0.02) = 0.000% QD LYS+ 21 - QD1 LEU 61 13.36 +/- 0.78 0.002% * 0.0603% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 LEU 61 49.32 +/-10.39 0.000% * 0.1466% (0.35 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 567 (1.77, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 5.3, residual support = 198.8: O T HB2 LEU 61 - QD1 LEU 61 2.80 +/- 0.42 25.065% * 98.4570% (0.94 5.31 199.31) = 99.758% kept HB3 LEU 71 - QD1 LEU 61 2.42 +/- 0.80 69.766% * 0.0733% (0.19 0.02 0.29) = 0.207% QD1 LEU 71 - QD1 LEU 61 3.52 +/- 0.63 5.095% * 0.1661% (0.42 0.02 0.29) = 0.034% HB3 LYS+ 66 - QD1 LEU 61 7.92 +/- 0.76 0.044% * 0.3421% (0.87 0.02 0.02) = 0.001% QB ARG+ 78 - QD1 LEU 61 8.63 +/- 0.63 0.023% * 0.1391% (0.35 0.02 0.02) = 0.000% QB GLU- 3 - QD1 LEU 61 11.85 +/- 0.62 0.003% * 0.2545% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD1 LEU 61 13.67 +/- 1.03 0.001% * 0.3505% (0.89 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD1 LEU 61 13.21 +/- 1.12 0.002% * 0.0649% (0.16 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 61 32.05 +/- 5.18 0.000% * 0.1523% (0.39 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.25, 4.25, 55.78 ppm): 3 diagonal assignments: * HA LEU 71 - HA LEU 71 (0.30) kept HA MET 26 - HA MET 26 (0.25) kept HA LEU 35 - HA LEU 35 (0.15) kept Peak 569 (1.05, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 6.29, residual support = 222.3: T QD2 LEU 71 - HA LEU 71 2.40 +/- 0.13 93.820% * 97.0575% (0.27 6.29 222.36) = 99.990% kept QB ALA 81 - HA LEU 35 3.87 +/- 0.24 5.973% * 0.1432% (0.13 0.02 2.67) = 0.009% HB3 LEU 50 - HA LEU 71 7.68 +/- 0.17 0.092% * 0.3085% (0.27 0.02 0.02) = 0.000% T QD2 LEU 71 - HA MET 26 8.33 +/- 0.26 0.060% * 0.2732% (0.24 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 35 9.11 +/- 0.30 0.034% * 0.3765% (0.34 0.02 3.17) = 0.000% T QD2 LEU 71 - HA LEU 35 13.20 +/- 0.34 0.004% * 0.3421% (0.30 0.02 0.02) = 0.000% HB3 LEU 50 - HA LEU 35 13.35 +/- 0.36 0.003% * 0.3421% (0.30 0.02 0.02) = 0.000% HB3 LEU 50 - HA MET 26 13.77 +/- 0.27 0.003% * 0.2732% (0.24 0.02 0.02) = 0.000% QB ALA 81 - HA MET 26 12.35 +/- 0.25 0.005% * 0.1143% (0.10 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 15.32 +/- 0.36 0.001% * 0.3395% (0.30 0.02 0.02) = 0.000% QB ALA 81 - HA LEU 71 13.04 +/- 0.25 0.004% * 0.1291% (0.11 0.02 0.02) = 0.000% T QG2 THR 10 - HA MET 26 17.09 +/- 0.32 0.001% * 0.3007% (0.27 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.94, 1.94, 42.84 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (0.96) kept Peak 571 (1.75, 1.75, 42.84 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (0.96) kept Peak 572 (1.05, 1.75, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 6.23, residual support = 222.4: O T QD2 LEU 71 - HB3 LEU 71 2.19 +/- 0.08 99.700% * 99.1836% (0.95 6.23 222.36) = 99.999% kept HB3 LEU 50 - HB3 LEU 71 5.83 +/- 0.16 0.291% * 0.3186% (0.95 0.02 0.02) = 0.001% QB ALA 81 - HB3 LEU 71 11.00 +/- 0.24 0.006% * 0.1820% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 13.50 +/- 0.37 0.002% * 0.3159% (0.94 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 573 (0.83, 1.75, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 6.21, residual support = 222.3: O T HG LEU 71 - HB3 LEU 71 3.00 +/- 0.01 80.493% * 98.1431% (0.94 6.21 222.36) = 99.956% kept QD2 LEU 61 - HB3 LEU 71 3.99 +/- 0.50 18.170% * 0.1826% (0.54 0.02 0.29) = 0.042% QD1 LEU 68 - HB3 LEU 71 6.20 +/- 0.21 1.053% * 0.0804% (0.24 0.02 45.01) = 0.001% QG2 ILE 79 - HB3 LEU 71 8.16 +/- 0.22 0.202% * 0.2892% (0.86 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 71 10.97 +/- 0.25 0.034% * 0.1570% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 71 12.88 +/- 0.33 0.013% * 0.2797% (0.83 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 71 13.04 +/- 0.22 0.012% * 0.1956% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 13.50 +/- 0.37 0.010% * 0.2174% (0.64 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 71 14.56 +/- 0.38 0.006% * 0.1826% (0.54 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 71 15.65 +/- 0.32 0.004% * 0.2086% (0.62 0.02 0.02) = 0.000% T QD2 LEU 37 - HB3 LEU 71 15.98 +/- 1.13 0.004% * 0.0638% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.75, 1.94, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.933, support = 5.38, residual support = 222.4: O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 78.922% * 47.1017% (0.95 5.15 222.36) = 77.206% kept O QD1 LEU 71 - HB2 LEU 71 2.19 +/- 0.07 21.041% * 52.1591% (0.88 6.13 222.36) = 22.794% kept HB2 LEU 61 - HB2 LEU 71 6.35 +/- 0.27 0.036% * 0.0460% (0.24 0.02 0.29) = 0.000% QB ARG+ 78 - HB2 LEU 71 11.93 +/- 0.15 0.001% * 0.1780% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 71 15.17 +/- 0.31 0.000% * 0.1808% (0.94 0.02 0.02) = 0.000% HB2 LEU 37 - HB2 LEU 71 20.21 +/- 0.53 0.000% * 0.1600% (0.83 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 71 37.74 +/- 6.47 0.000% * 0.1745% (0.90 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 1.94, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 6.31, residual support = 222.4: O T QD2 LEU 71 - HB2 LEU 71 3.16 +/- 0.02 98.732% * 99.1612% (0.95 6.31 222.36) = 99.996% kept HB3 LEU 50 - HB2 LEU 71 6.61 +/- 0.23 1.208% * 0.3141% (0.95 0.02 0.02) = 0.004% QB ALA 81 - HB2 LEU 71 11.36 +/- 0.26 0.046% * 0.2162% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 13.97 +/- 0.36 0.013% * 0.3085% (0.94 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 576 (0.83, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 6.3, residual support = 222.3: O T HG LEU 71 - HB2 LEU 71 2.65 +/- 0.03 95.861% * 98.1691% (0.94 6.30 222.36) = 99.994% kept QD2 LEU 61 - HB2 LEU 71 5.18 +/- 0.48 2.106% * 0.1800% (0.54 0.02 0.29) = 0.004% QD1 LEU 68 - HB2 LEU 71 5.11 +/- 0.16 1.885% * 0.0793% (0.24 0.02 45.01) = 0.002% QG2 ILE 79 - HB2 LEU 71 8.30 +/- 0.23 0.104% * 0.2852% (0.86 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 71 10.76 +/- 0.19 0.022% * 0.1548% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 71 13.81 +/- 0.34 0.005% * 0.2758% (0.83 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 71 13.08 +/- 0.20 0.007% * 0.1928% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 13.97 +/- 0.36 0.005% * 0.2144% (0.64 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 71 15.54 +/- 0.40 0.002% * 0.1800% (0.54 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 71 16.15 +/- 0.29 0.002% * 0.2057% (0.62 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 71 15.81 +/- 1.15 0.002% * 0.0629% (0.19 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 577 (1.94, 1.75, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 5.15, residual support = 222.4: O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.996% * 99.0624% (0.95 5.15 222.36) = 100.000% kept QB GLU- 94 - HB3 LEU 71 11.38 +/- 1.54 0.002% * 0.0763% (0.19 0.02 0.02) = 0.000% HG3 PRO 23 - HB3 LEU 71 12.02 +/- 0.25 0.001% * 0.0961% (0.24 0.02 0.02) = 0.000% HB2 MET 46 - HB3 LEU 71 14.07 +/- 1.11 0.000% * 0.2027% (0.50 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LEU 71 14.48 +/- 0.57 0.000% * 0.1446% (0.36 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LEU 71 19.68 +/- 0.49 0.000% * 0.3219% (0.80 0.02 0.02) = 0.000% HB3 GLU- 36 - HB3 LEU 71 16.39 +/- 0.32 0.000% * 0.0961% (0.24 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 578 (4.25, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 6.0, residual support = 222.4: O HA LEU 71 - HB2 LEU 71 3.02 +/- 0.01 99.795% * 98.5515% (0.88 6.00 222.36) = 99.999% kept HA MET 26 - HB2 LEU 71 9.07 +/- 0.25 0.138% * 0.3434% (0.92 0.02 0.02) = 0.000% HB THR 62 - HB2 LEU 71 11.24 +/- 0.23 0.038% * 0.0887% (0.24 0.02 2.20) = 0.000% HA GLU- 94 - HB2 LEU 71 14.97 +/- 0.64 0.007% * 0.3434% (0.92 0.02 0.02) = 0.000% HA GLU- 3 - HB2 LEU 71 13.13 +/- 0.23 0.015% * 0.1336% (0.36 0.02 0.02) = 0.000% HA LEU 35 - HB2 LEU 71 15.28 +/- 0.35 0.006% * 0.1336% (0.36 0.02 0.02) = 0.000% HA GLU- 101 - HB2 LEU 71 24.76 +/- 2.89 0.000% * 0.2445% (0.66 0.02 0.02) = 0.000% HB THR 85 - HB2 LEU 71 21.85 +/- 0.71 0.001% * 0.0623% (0.17 0.02 0.02) = 0.000% HA ALA 116 - HB2 LEU 71 59.34 +/-12.24 0.000% * 0.0989% (0.27 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 579 (4.25, 1.75, 42.84 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 5.92, residual support = 222.4: O HA LEU 71 - HB3 LEU 71 2.47 +/- 0.04 99.947% * 98.7524% (0.94 5.92 222.36) = 100.000% kept HA MET 26 - HB3 LEU 71 10.27 +/- 0.24 0.020% * 0.3054% (0.86 0.02 0.02) = 0.000% HB THR 62 - HB3 LEU 71 9.81 +/- 0.23 0.026% * 0.1162% (0.33 0.02 2.20) = 0.000% HA GLU- 94 - HB3 LEU 71 13.75 +/- 0.76 0.004% * 0.3054% (0.86 0.02 0.02) = 0.000% HA LEU 35 - HB3 LEU 71 15.32 +/- 0.34 0.002% * 0.1658% (0.47 0.02 0.02) = 0.000% HA GLU- 3 - HB3 LEU 71 14.84 +/- 0.23 0.002% * 0.0947% (0.27 0.02 0.02) = 0.000% HA GLU- 101 - HB3 LEU 71 24.63 +/- 2.70 0.000% * 0.1928% (0.54 0.02 0.02) = 0.000% HA ALA 116 - HB3 LEU 71 59.86 +/-11.86 0.000% * 0.0674% (0.19 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 580 (0.83, 0.83, 28.28 ppm): 1 diagonal assignment: * HG LEU 71 - HG LEU 71 (0.99) kept Peak 581 (1.05, 0.83, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 6.92, residual support = 222.4: O T QD2 LEU 71 - HG LEU 71 2.12 +/- 0.02 99.977% * 99.2644% (0.98 6.92 222.36) = 100.000% kept T HB3 LEU 50 - HG LEU 71 8.76 +/- 0.16 0.020% * 0.2870% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HG LEU 71 12.50 +/- 0.25 0.002% * 0.1640% (0.56 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 71 15.69 +/- 0.38 0.001% * 0.2846% (0.97 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 582 (1.75, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 6.41, residual support = 222.4: O T QD1 LEU 71 - HG LEU 71 2.11 +/- 0.01 87.887% * 50.5156% (0.95 6.43 222.36) = 89.446% kept O T HB3 LEU 71 - HG LEU 71 3.00 +/- 0.01 10.739% * 48.7754% (0.95 6.21 222.36) = 10.553% kept HB3 LYS+ 66 - HG LEU 71 4.28 +/- 0.14 1.297% * 0.0251% (0.15 0.02 50.63) = 0.001% T HB2 LEU 61 - HG LEU 71 6.91 +/- 0.32 0.075% * 0.0502% (0.30 0.02 0.29) = 0.000% QB ARG+ 78 - HG LEU 71 14.17 +/- 0.14 0.001% * 0.1613% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG LEU 71 15.69 +/- 0.33 0.001% * 0.1540% (0.93 0.02 0.02) = 0.000% T HB2 LEU 37 - HG LEU 71 20.91 +/- 0.59 0.000% * 0.1303% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG LEU 71 17.30 +/- 0.40 0.000% * 0.0285% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HG LEU 71 37.31 +/- 5.92 0.000% * 0.1596% (0.97 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 583 (1.94, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 6.3, residual support = 222.4: O T HB2 LEU 71 - HG LEU 71 2.65 +/- 0.03 99.951% * 99.2248% (0.98 6.30 222.36) = 100.000% kept HG3 PRO 23 - HG LEU 71 10.94 +/- 0.20 0.020% * 0.0884% (0.27 0.02 0.02) = 0.000% QB GLU- 94 - HG LEU 71 11.37 +/- 1.31 0.022% * 0.0557% (0.17 0.02 0.02) = 0.000% T HB2 MET 46 - HG LEU 71 15.20 +/- 1.06 0.003% * 0.1799% (0.56 0.02 0.02) = 0.000% HB3 GLN 56 - HG LEU 71 17.26 +/- 0.58 0.001% * 0.1084% (0.34 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 71 16.92 +/- 0.33 0.001% * 0.0884% (0.27 0.02 0.02) = 0.000% HB3 GLU- 19 - HG LEU 71 21.21 +/- 0.30 0.000% * 0.2545% (0.79 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 584 (4.25, 0.83, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 6.28, residual support = 222.4: O HA LEU 71 - HG LEU 71 2.79 +/- 0.05 99.842% * 98.8245% (0.97 6.28 222.36) = 100.000% kept HA MET 26 - HG LEU 71 8.74 +/- 0.24 0.108% * 0.2878% (0.89 0.02 0.02) = 0.000% HB THR 62 - HG LEU 71 10.65 +/- 0.15 0.033% * 0.1094% (0.34 0.02 2.20) = 0.000% HA GLU- 94 - HG LEU 71 13.56 +/- 0.58 0.008% * 0.2878% (0.89 0.02 0.02) = 0.000% HA GLU- 3 - HG LEU 71 14.20 +/- 0.12 0.006% * 0.0892% (0.27 0.02 0.02) = 0.000% HA LEU 35 - HG LEU 71 16.51 +/- 0.34 0.002% * 0.1562% (0.48 0.02 0.02) = 0.000% HA GLU- 101 - HG LEU 71 23.43 +/- 2.85 0.000% * 0.1817% (0.56 0.02 0.02) = 0.000% HA ALA 116 - HG LEU 71 59.22 +/-11.61 0.000% * 0.0635% (0.20 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.06, 1.06, 23.75 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (0.99) kept Peak 586 (0.83, 1.06, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.977, support = 6.92, residual support = 222.4: O T HG LEU 71 - QD2 LEU 71 2.12 +/- 0.02 96.432% * 98.2824% (0.98 6.92 222.36) = 99.994% kept QD2 LEU 61 - QD2 LEU 71 3.94 +/- 0.52 3.331% * 0.1509% (0.52 0.02 0.29) = 0.005% T QD1 LEU 68 - QD2 LEU 71 6.15 +/- 0.18 0.164% * 0.0797% (0.27 0.02 45.01) = 0.000% QG2 ILE 79 - QD2 LEU 71 7.66 +/- 0.21 0.044% * 0.2647% (0.91 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 71 10.32 +/- 0.34 0.007% * 0.2571% (0.88 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 71 10.14 +/- 0.22 0.008% * 0.1509% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 71 11.48 +/- 0.38 0.004% * 0.1739% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 71 11.65 +/- 0.23 0.004% * 0.1855% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 71 12.31 +/- 0.36 0.003% * 0.1942% (0.67 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 71 13.17 +/- 0.33 0.002% * 0.1970% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 71 13.45 +/- 1.01 0.002% * 0.0638% (0.22 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 1.06, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.37, residual support = 222.4: O T QD1 LEU 71 - QD2 LEU 71 2.06 +/- 0.06 57.912% * 49.7194% (0.93 6.47 222.36) = 58.896% kept O T HB3 LEU 71 - QD2 LEU 71 2.19 +/- 0.08 40.512% * 49.6016% (0.97 6.23 222.36) = 41.103% kept HB2 LEU 61 - QD2 LEU 71 3.90 +/- 0.32 1.572% * 0.0452% (0.27 0.02 0.29) = 0.001% QB ARG+ 78 - QD2 LEU 71 11.50 +/- 0.16 0.002% * 0.1593% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD2 LEU 71 13.03 +/- 0.40 0.001% * 0.1569% (0.95 0.02 0.02) = 0.000% HB2 LEU 37 - QD2 LEU 71 16.93 +/- 0.52 0.000% * 0.1358% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD2 LEU 71 14.74 +/- 0.32 0.000% * 0.0251% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 71 31.00 +/- 4.69 0.000% * 0.1569% (0.95 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.93, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.771, support = 6.17, residual support = 200.9: O T HB2 LEU 71 - QD2 LEU 71 3.16 +/- 0.02 73.273% * 70.9177% (0.82 6.31 222.36) = 87.520% kept T HB2 LYS+ 66 - QD2 LEU 71 3.76 +/- 0.07 26.131% * 28.3538% (0.41 5.13 50.63) = 12.479% kept QB GLU- 94 - QD2 LEU 71 7.87 +/- 1.14 0.500% * 0.1415% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 33 - QD2 LEU 71 11.00 +/- 0.60 0.044% * 0.0599% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - QD2 LEU 71 13.88 +/- 0.48 0.010% * 0.2055% (0.75 0.02 0.02) = 0.000% HB2 MET 46 - QD2 LEU 71 11.33 +/- 0.94 0.040% * 0.0532% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - QD2 LEU 71 17.98 +/- 0.33 0.002% * 0.2683% (0.98 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 590 (4.25, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.29, residual support = 222.4: T HA LEU 71 - QD2 LEU 71 2.40 +/- 0.13 99.712% * 98.5443% (0.88 6.29 222.36) = 100.000% kept T HA MET 26 - QD2 LEU 71 8.33 +/- 0.26 0.064% * 0.3423% (0.97 0.02 0.02) = 0.000% HB THR 62 - QD2 LEU 71 6.91 +/- 0.12 0.186% * 0.0778% (0.22 0.02 2.20) = 0.000% HA GLU- 94 - QD2 LEU 71 9.57 +/- 0.54 0.029% * 0.3423% (0.97 0.02 0.02) = 0.000% T HA LEU 35 - QD2 LEU 71 13.20 +/- 0.34 0.004% * 0.1191% (0.34 0.02 0.02) = 0.000% HA GLU- 3 - QD2 LEU 71 13.67 +/- 0.10 0.003% * 0.1436% (0.41 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 71 18.87 +/- 2.11 0.001% * 0.2536% (0.72 0.02 0.02) = 0.000% HB THR 85 - QD2 LEU 71 16.64 +/- 0.65 0.001% * 0.0691% (0.20 0.02 0.02) = 0.000% HA ALA 116 - QD2 LEU 71 49.48 +/- 9.13 0.000% * 0.1078% (0.30 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 591 (1.76, 1.76, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 592 (1.06, 1.76, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.47, residual support = 222.4: O T QD2 LEU 71 - QD1 LEU 71 2.06 +/- 0.06 99.873% * 99.1484% (0.98 6.47 222.36) = 100.000% kept HB3 LEU 50 - QD1 LEU 71 6.48 +/- 0.18 0.108% * 0.3066% (0.98 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 71 8.87 +/- 0.21 0.016% * 0.2390% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 71 11.89 +/- 0.33 0.003% * 0.3060% (0.98 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 593 (0.83, 1.76, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.43, residual support = 222.4: O T HG LEU 71 - QD1 LEU 71 2.11 +/- 0.01 96.998% * 98.2059% (0.98 6.43 222.36) = 99.997% kept QD1 LEU 68 - QD1 LEU 71 4.06 +/- 0.22 2.104% * 0.0777% (0.25 0.02 45.01) = 0.002% QD2 LEU 61 - QD1 LEU 71 4.84 +/- 0.36 0.755% * 0.1764% (0.57 0.02 0.29) = 0.001% QG2 ILE 79 - QD1 LEU 71 6.66 +/- 0.19 0.100% * 0.2794% (0.90 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 LEU 71 8.77 +/- 0.17 0.019% * 0.1517% (0.49 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 71 10.63 +/- 0.28 0.006% * 0.2703% (0.87 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 71 10.53 +/- 0.19 0.006% * 0.1890% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 71 11.89 +/- 0.33 0.003% * 0.2101% (0.67 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 71 11.93 +/- 0.34 0.003% * 0.1764% (0.57 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 71 12.68 +/- 0.24 0.002% * 0.2016% (0.65 0.02 0.02) = 0.000% T QD2 LEU 37 - QD1 LEU 71 12.10 +/- 1.04 0.003% * 0.0617% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 594 (4.25, 1.76, 26.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 222.3: HA LEU 71 - QD1 LEU 71 3.91 +/- 0.02 91.317% * 98.8333% (1.00 5.89 222.36) = 99.976% kept HA MET 26 - QD1 LEU 71 6.00 +/- 0.22 7.176% * 0.2686% (0.80 0.02 0.02) = 0.021% HB THR 62 - QD1 LEU 71 8.29 +/- 0.30 1.033% * 0.1504% (0.45 0.02 2.20) = 0.002% HA GLU- 94 - QD1 LEU 71 11.01 +/- 0.32 0.188% * 0.2686% (0.80 0.02 0.02) = 0.001% HA LEU 35 - QD1 LEU 71 11.74 +/- 0.28 0.127% * 0.2035% (0.61 0.02 0.02) = 0.000% HA GLU- 3 - QD1 LEU 71 11.45 +/- 0.14 0.146% * 0.0664% (0.20 0.02 0.02) = 0.000% HA GLU- 101 - QD1 LEU 71 18.47 +/- 2.37 0.013% * 0.1504% (0.45 0.02 0.02) = 0.000% HA THR 111 - QD1 LEU 71 37.88 +/- 7.06 0.000% * 0.0588% (0.18 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 595 (3.87, 3.87, 58.37 ppm): 1 diagonal assignment: * HA LEU 68 - HA LEU 68 (0.60) kept Peak 596 (0.85, 3.87, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 6.71, residual support = 127.8: T QD1 LEU 68 - HA LEU 68 3.78 +/- 0.10 32.948% * 68.6532% (0.69 6.00 195.77) = 54.940% kept T HG LEU 71 - HA LEU 68 3.39 +/- 0.08 62.631% * 29.6105% (0.23 7.59 45.01) = 45.043% kept T QD1 LEU 50 - HA LEU 68 6.06 +/- 0.23 1.968% * 0.1832% (0.55 0.02 0.02) = 0.009% T QD1 LEU 7 - HA LEU 68 6.14 +/- 0.48 2.004% * 0.1296% (0.39 0.02 0.02) = 0.006% QG2 ILE 79 - HA LEU 68 8.25 +/- 0.19 0.305% * 0.1114% (0.33 0.02 0.02) = 0.001% QD1 ILE 9 - HA LEU 68 10.28 +/- 0.15 0.081% * 0.2052% (0.62 0.02 0.02) = 0.000% QG2 ILE 9 - HA LEU 68 12.79 +/- 0.18 0.022% * 0.1832% (0.55 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 68 15.11 +/- 1.19 0.009% * 0.2268% (0.68 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 14.34 +/- 0.32 0.011% * 0.1703% (0.51 0.02 0.02) = 0.000% T QG2 VAL 84 - HA LEU 68 14.39 +/- 0.33 0.011% * 0.1204% (0.36 0.02 0.02) = 0.000% T QG1 VAL 84 - HA LEU 68 16.14 +/- 0.42 0.005% * 0.1911% (0.57 0.02 0.02) = 0.000% T QG2 VAL 39 - HA LEU 68 16.24 +/- 0.26 0.005% * 0.1749% (0.52 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 68 44.84 +/- 9.47 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 597 (0.60, 3.87, 58.37 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 5.63, residual support = 195.8: T QD2 LEU 68 - HA LEU 68 2.18 +/- 0.22 99.542% * 99.4996% (0.65 5.63 195.77) = 100.000% kept QB ALA 24 - HA LEU 68 5.53 +/- 0.07 0.437% * 0.0832% (0.15 0.02 44.95) = 0.000% QD1 LEU 35 - HA LEU 68 9.24 +/- 0.15 0.020% * 0.3662% (0.67 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 14.34 +/- 0.32 0.001% * 0.0510% (0.09 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 598 (1.12, 3.87, 58.37 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.0, residual support = 195.8: O T HB3 LEU 68 - HA LEU 68 2.71 +/- 0.25 99.916% * 97.7749% (0.60 6.00 195.77) = 100.000% kept QG2 THR 2 - HA LEU 68 11.15 +/- 0.21 0.023% * 0.3626% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LEU 68 12.40 +/- 0.20 0.012% * 0.3757% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LEU 68 11.48 +/- 1.18 0.027% * 0.0937% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 68 13.81 +/- 0.42 0.007% * 0.3259% (0.60 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 14.34 +/- 0.32 0.005% * 0.3306% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA LEU 68 15.38 +/- 0.19 0.003% * 0.2127% (0.39 0.02 0.02) = 0.000% T QG2 THR 11 - HA LEU 68 14.87 +/- 0.22 0.004% * 0.1685% (0.31 0.02 0.02) = 0.000% QG2 THR 14 - HA LEU 68 17.48 +/- 0.45 0.002% * 0.3554% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.19, 3.87, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.681, support = 5.75, residual support = 195.8: O T HB2 LEU 68 - HA LEU 68 2.79 +/- 0.28 59.751% * 52.5159% (0.69 5.98 195.77) = 63.075% kept O T HG LEU 68 - HA LEU 68 3.06 +/- 0.38 39.773% * 46.1845% (0.67 5.36 195.77) = 36.924% kept HB2 MET 26 - HA LEU 68 7.13 +/- 0.84 0.392% * 0.1722% (0.67 0.02 49.95) = 0.001% HG2 GLU- 3 - HA LEU 68 10.68 +/- 0.20 0.018% * 0.1662% (0.65 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 68 9.63 +/- 0.39 0.036% * 0.0659% (0.26 0.02 0.02) = 0.000% HG2 PRO 23 - HA LEU 68 10.19 +/- 0.19 0.025% * 0.0238% (0.09 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 68 17.38 +/- 1.99 0.002% * 0.1662% (0.65 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 68 17.83 +/- 0.49 0.001% * 0.1722% (0.67 0.02 0.02) = 0.000% HB2 GLU- 36 - HA LEU 68 16.47 +/- 0.33 0.001% * 0.1065% (0.42 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 68 18.20 +/- 0.39 0.001% * 0.1757% (0.69 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 68 22.32 +/- 3.29 0.001% * 0.1722% (0.67 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 68 18.75 +/- 0.28 0.001% * 0.0788% (0.31 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.19, 2.19, 26.01 ppm): 1 diagonal assignment: * HG LEU 68 - HG LEU 68 (0.61) kept Peak 601 (3.87, 2.19, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.577, support = 5.36, residual support = 195.8: O T HA LEU 68 - HG LEU 68 3.06 +/- 0.38 97.327% * 97.4365% (0.58 5.36 195.77) = 99.989% kept HB3 SER 67 - HG LEU 68 6.36 +/- 0.92 2.584% * 0.3806% (0.60 0.02 37.94) = 0.010% QB SER 95 - HG LEU 68 10.74 +/- 0.47 0.058% * 0.3444% (0.55 0.02 0.02) = 0.000% HA LYS+ 33 - HG LEU 68 12.81 +/- 0.26 0.021% * 0.1722% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HG LEU 68 18.38 +/- 0.73 0.002% * 0.3633% (0.58 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 68 19.89 +/- 0.52 0.001% * 0.3633% (0.58 0.02 0.02) = 0.000% HB THR 41 - HG LEU 68 19.93 +/- 0.66 0.001% * 0.3444% (0.55 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 68 17.51 +/- 0.53 0.003% * 0.1441% (0.23 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 68 21.24 +/- 1.03 0.001% * 0.0673% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 68 38.58 +/- 6.88 0.000% * 0.3840% (0.61 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.87, 0.85, 26.01 ppm): 30 chemical-shift based assignments, quality = 0.946, support = 6.0, residual support = 195.7: T HA LEU 68 - QD1 LEU 68 3.78 +/- 0.10 83.725% * 96.7630% (0.95 6.00 195.77) = 99.972% kept HB3 SER 67 - QD1 LEU 68 6.38 +/- 0.66 4.467% * 0.3380% (0.99 0.02 37.94) = 0.019% T HA LEU 68 - QD1 LEU 50 6.06 +/- 0.23 5.063% * 0.0701% (0.21 0.02 0.02) = 0.004% T HA LEU 68 - QD1 LEU 7 6.14 +/- 0.48 5.106% * 0.0492% (0.14 0.02 0.02) = 0.003% QB SER 95 - QD1 LEU 68 9.99 +/- 0.30 0.248% * 0.3058% (0.90 0.02 0.02) = 0.001% HA LYS+ 33 - QD1 LEU 68 10.49 +/- 0.22 0.187% * 0.1529% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - QD1 LEU 7 9.75 +/- 0.56 0.307% * 0.0515% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - QD1 LEU 50 10.76 +/- 0.53 0.168% * 0.0734% (0.22 0.02 0.02) = 0.000% T HA VAL 39 - QD1 LEU 68 14.69 +/- 0.28 0.025% * 0.3225% (0.95 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 50 11.31 +/- 0.30 0.120% * 0.0665% (0.19 0.02 0.02) = 0.000% HA VAL 38 - QD1 LEU 68 13.70 +/- 0.33 0.038% * 0.1280% (0.38 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 7 11.91 +/- 0.67 0.091% * 0.0466% (0.14 0.02 0.02) = 0.000% T HB THR 41 - QD1 LEU 68 16.38 +/- 0.36 0.013% * 0.3058% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - QD1 LEU 68 16.84 +/- 0.42 0.011% * 0.3225% (0.95 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 7 11.14 +/- 0.46 0.132% * 0.0233% (0.07 0.02 0.02) = 0.000% HA VAL 39 - QD1 LEU 7 13.11 +/- 0.36 0.049% * 0.0492% (0.14 0.02 0.02) = 0.000% T HA VAL 38 - QD1 LEU 7 12.11 +/- 0.32 0.079% * 0.0195% (0.06 0.02 0.02) = 0.000% T HA VAL 39 - QD1 LEU 50 16.11 +/- 0.27 0.014% * 0.0701% (0.21 0.02 0.02) = 0.000% HB THR 41 - QD1 LEU 7 15.57 +/- 0.63 0.018% * 0.0466% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 68 16.53 +/- 0.47 0.012% * 0.0597% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 50 14.95 +/- 0.21 0.022% * 0.0332% (0.10 0.02 0.02) = 0.000% T HB3 SER 45 - QD1 LEU 50 17.72 +/- 0.17 0.008% * 0.0701% (0.21 0.02 0.02) = 0.000% T HB THR 41 - QD1 LEU 50 17.64 +/- 0.31 0.008% * 0.0665% (0.19 0.02 0.02) = 0.000% T HB3 SER 45 - QD1 LEU 7 16.98 +/- 0.66 0.010% * 0.0492% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 7 13.20 +/- 0.37 0.048% * 0.0091% (0.03 0.02 0.02) = 0.000% T HA VAL 38 - QD1 LEU 50 16.65 +/- 0.31 0.012% * 0.0278% (0.08 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 50 15.57 +/- 0.46 0.018% * 0.0130% (0.04 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 68 31.94 +/- 6.17 0.001% * 0.3410% (1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 7 32.81 +/- 6.81 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 50 37.33 +/- 6.03 0.000% * 0.0741% (0.22 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.19, 0.85, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.923, support = 5.4, residual support = 184.1: O T HG LEU 68 - QD1 LEU 68 2.09 +/- 0.01 58.782% * 36.8486% (0.95 5.37 195.77) = 62.387% kept O T HB2 LEU 68 - QD1 LEU 68 2.41 +/- 0.23 27.303% * 37.6202% (0.87 5.98 195.77) = 29.584% kept T HB2 MET 26 - QD1 LEU 68 3.27 +/- 0.73 11.520% * 24.1932% (0.95 3.53 49.95) = 8.028% kept T HG LEU 68 - QD1 LEU 7 4.73 +/- 0.86 1.368% * 0.0209% (0.14 0.02 0.02) = 0.001% T HB2 LEU 68 - QD1 LEU 7 4.91 +/- 0.47 0.472% * 0.0192% (0.13 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 68 5.53 +/- 0.19 0.175% * 0.0495% (0.34 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 68 7.96 +/- 0.25 0.020% * 0.1422% (0.98 0.02 0.02) = 0.000% T HB2 LEU 68 - QD1 LEU 50 6.62 +/- 0.80 0.087% * 0.0273% (0.19 0.02 0.02) = 0.000% HB2 MET 26 - QD1 LEU 7 6.31 +/- 0.50 0.082% * 0.0209% (0.14 0.02 0.02) = 0.000% T HG LEU 68 - QD1 LEU 50 7.23 +/- 1.03 0.056% * 0.0298% (0.21 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 68 8.61 +/- 0.40 0.013% * 0.0224% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 68 12.11 +/- 0.45 0.002% * 0.1258% (0.87 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 7 8.93 +/- 0.63 0.010% * 0.0192% (0.13 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 7 7.62 +/- 0.24 0.025% * 0.0075% (0.05 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 7 9.17 +/- 0.39 0.008% * 0.0217% (0.15 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 50 7.93 +/- 0.56 0.024% * 0.0055% (0.04 0.02 74.32) = 0.000% T HB2 MET 26 - QD1 LEU 50 10.87 +/- 0.70 0.003% * 0.0298% (0.21 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 50 8.03 +/- 0.17 0.019% * 0.0049% (0.03 0.02 1.34) = 0.000% HG3 GLU- 36 - QD1 LEU 68 14.06 +/- 0.21 0.001% * 0.1109% (0.76 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 50 11.43 +/- 0.36 0.002% * 0.0309% (0.21 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 68 12.35 +/- 0.25 0.001% * 0.0448% (0.31 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 68 15.01 +/- 1.84 0.001% * 0.0997% (0.69 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 68 14.99 +/- 0.44 0.000% * 0.1372% (0.95 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 68 11.77 +/- 0.40 0.002% * 0.0254% (0.18 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 7 8.79 +/- 0.71 0.013% * 0.0034% (0.02 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 50 12.62 +/- 0.53 0.001% * 0.0298% (0.21 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 68 18.41 +/- 2.89 0.000% * 0.1109% (0.76 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 50 13.93 +/- 0.94 0.001% * 0.0273% (0.19 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 7 13.95 +/- 0.83 0.001% * 0.0209% (0.14 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 7 10.93 +/- 0.88 0.004% * 0.0039% (0.03 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 7 13.94 +/- 0.56 0.001% * 0.0169% (0.12 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 50 13.07 +/- 0.31 0.001% * 0.0108% (0.07 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 7 12.39 +/- 0.56 0.001% * 0.0068% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 50 17.36 +/- 0.21 0.000% * 0.0241% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 7 16.99 +/- 1.56 0.000% * 0.0152% (0.10 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 50 15.53 +/- 0.21 0.000% * 0.0097% (0.07 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 50 18.18 +/- 1.36 0.000% * 0.0217% (0.15 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 7 20.05 +/- 2.91 0.000% * 0.0169% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 50 22.22 +/- 2.68 0.000% * 0.0241% (0.17 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.12, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 5.49, residual support = 195.8: O T HB3 LEU 68 - HG LEU 68 2.65 +/- 0.29 99.838% * 97.6680% (0.55 5.49 195.77) = 99.999% kept QG2 THR 2 - HG LEU 68 9.66 +/- 0.79 0.061% * 0.3889% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG LEU 68 10.13 +/- 0.49 0.039% * 0.3959% (0.61 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 68 13.35 +/- 1.16 0.008% * 0.3558% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG LEU 68 10.57 +/- 1.02 0.031% * 0.0883% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 13.90 +/- 0.94 0.006% * 0.3482% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG LEU 68 13.15 +/- 0.51 0.008% * 0.2087% (0.32 0.02 0.02) = 0.000% QG2 THR 11 - HG LEU 68 13.74 +/- 0.74 0.006% * 0.1631% (0.25 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 68 16.34 +/- 0.91 0.002% * 0.3829% (0.59 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 606 (0.86, 2.19, 26.01 ppm): 13 chemical-shift based assignments, quality = 0.604, support = 5.37, residual support = 195.8: O T QD1 LEU 68 - HG LEU 68 2.09 +/- 0.01 97.737% * 97.2105% (0.60 5.37 195.77) = 99.995% kept T QD1 LEU 7 - HG LEU 68 4.73 +/- 0.86 1.877% * 0.2363% (0.39 0.02 0.02) = 0.005% T QD1 LEU 50 - HG LEU 68 7.23 +/- 1.03 0.086% * 0.3168% (0.53 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 68 5.90 +/- 0.35 0.207% * 0.1016% (0.17 0.02 45.01) = 0.000% QG2 ILE 79 - HG LEU 68 7.38 +/- 0.84 0.066% * 0.1502% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 68 8.83 +/- 0.63 0.019% * 0.3051% (0.51 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 68 11.44 +/- 0.69 0.004% * 0.2652% (0.44 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 68 13.31 +/- 1.30 0.002% * 0.3653% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 13.90 +/- 0.94 0.001% * 0.2739% (0.46 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 68 15.31 +/- 0.67 0.001% * 0.2509% (0.42 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 68 14.28 +/- 0.56 0.001% * 0.1638% (0.27 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 68 16.07 +/- 0.52 0.000% * 0.2791% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 68 43.42 +/- 9.71 0.000% * 0.0813% (0.14 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.60, 2.19, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 5.4, residual support = 195.8: O T QD2 LEU 68 - HG LEU 68 2.13 +/- 0.01 99.454% * 99.5560% (0.59 5.40 195.77) = 99.999% kept T QB ALA 24 - HG LEU 68 5.27 +/- 0.50 0.504% * 0.0755% (0.12 0.02 44.95) = 0.000% QD1 LEU 35 - HG LEU 68 7.92 +/- 0.59 0.042% * 0.3684% (0.59 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 608 (1.12, 0.85, 26.01 ppm): 27 chemical-shift based assignments, quality = 0.897, support = 6.0, residual support = 195.8: O T HB3 LEU 68 - QD1 LEU 68 2.29 +/- 0.12 96.143% * 96.9786% (0.90 6.00 195.77) = 99.997% kept HB3 LYS+ 20 - QD1 LEU 7 4.74 +/- 0.28 1.400% * 0.0548% (0.15 0.02 17.92) = 0.001% T HB3 LEU 68 - QD1 LEU 7 4.76 +/- 0.43 1.418% * 0.0493% (0.14 0.02 0.02) = 0.001% HB3 LYS+ 20 - QD1 LEU 68 7.07 +/- 0.34 0.120% * 0.3596% (1.00 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 68 7.34 +/- 0.43 0.097% * 0.3533% (0.98 0.02 0.02) = 0.000% T HB3 LEU 68 - QD1 LEU 50 6.32 +/- 0.67 0.268% * 0.0703% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD1 LEU 50 7.62 +/- 0.48 0.078% * 0.0703% (0.19 0.02 11.73) = 0.000% HG3 ARG+ 78 - QD1 LEU 68 10.35 +/- 0.67 0.013% * 0.3233% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD1 LEU 7 7.57 +/- 0.46 0.080% * 0.0493% (0.14 0.02 6.82) = 0.000% HG3 LYS+ 20 - QD1 LEU 68 9.60 +/- 0.35 0.019% * 0.1896% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 7 7.07 +/- 0.32 0.121% * 0.0289% (0.08 0.02 17.92) = 0.000% HG3 LYS+ 32 - QD1 LEU 68 9.02 +/- 0.93 0.035% * 0.0802% (0.22 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.06 +/- 0.40 0.008% * 0.3164% (0.88 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 7 8.50 +/- 0.68 0.043% * 0.0539% (0.15 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 50 8.96 +/- 0.21 0.028% * 0.0688% (0.19 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 8.94 +/- 0.34 0.028% * 0.0482% (0.13 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 68 10.80 +/- 0.29 0.009% * 0.1482% (0.41 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 68 12.89 +/- 0.39 0.003% * 0.3479% (0.97 0.02 0.02) = 0.000% T QG2 THR 11 - QD1 LEU 7 8.95 +/- 0.28 0.028% * 0.0226% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 50 11.05 +/- 0.35 0.008% * 0.0782% (0.22 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 7 10.75 +/- 0.28 0.009% * 0.0530% (0.15 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 50 12.54 +/- 0.34 0.004% * 0.0768% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 7 9.98 +/- 1.18 0.022% * 0.0122% (0.03 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 50 12.91 +/- 0.33 0.003% * 0.0756% (0.21 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 50 11.22 +/- 0.17 0.007% * 0.0322% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 50 12.97 +/- 0.31 0.003% * 0.0412% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 50 12.11 +/- 1.23 0.006% * 0.0174% (0.05 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 609 (0.60, 0.85, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 5.64, residual support = 195.8: O T QD2 LEU 68 - QD1 LEU 68 2.08 +/- 0.04 95.528% * 99.2881% (0.97 5.64 195.77) = 99.997% kept QB ALA 24 - QD1 LEU 68 4.09 +/- 0.17 1.734% * 0.0723% (0.20 0.02 44.95) = 0.001% T QD2 LEU 68 - QD1 LEU 7 4.36 +/- 0.51 1.473% * 0.0537% (0.15 0.02 0.02) = 0.001% QD1 LEU 35 - QD1 LEU 68 5.97 +/- 0.33 0.179% * 0.3523% (0.97 0.02 0.02) = 0.001% QD1 LEU 35 - QD1 LEU 7 5.03 +/- 0.57 0.627% * 0.0537% (0.15 0.02 0.02) = 0.000% T QD2 LEU 68 - QD1 LEU 50 5.96 +/- 0.61 0.208% * 0.0766% (0.21 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 7 5.88 +/- 0.11 0.190% * 0.0110% (0.03 0.02 0.02) = 0.000% QD1 LEU 35 - QD1 LEU 50 8.29 +/- 0.44 0.025% * 0.0766% (0.21 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 50 7.77 +/- 0.23 0.036% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 614 (0.59, 0.59, 62.58 ppm): 1 diagonal assignment: * QD2 LEU 68 - QD2 LEU 68 (1.00) kept Peak 615 (0.85, 0.59, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.64, residual support = 195.8: O T QD1 LEU 68 - QD2 LEU 68 2.08 +/- 0.04 96.269% * 97.1999% (0.99 5.64 195.77) = 99.993% kept T QD1 LEU 7 - QD2 LEU 68 4.36 +/- 0.51 1.487% * 0.1694% (0.49 0.02 0.02) = 0.003% HG LEU 71 - QD2 LEU 68 4.09 +/- 0.17 1.717% * 0.1431% (0.41 0.02 45.01) = 0.003% T QD1 LEU 50 - QD2 LEU 68 5.96 +/- 0.61 0.209% * 0.2527% (0.73 0.02 0.02) = 0.001% QG2 ILE 79 - QD2 LEU 68 5.80 +/- 0.51 0.233% * 0.1970% (0.57 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 68 7.30 +/- 0.35 0.054% * 0.3292% (0.95 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 68 9.32 +/- 0.38 0.012% * 0.3019% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 68 10.75 +/- 1.02 0.006% * 0.3359% (0.97 0.02 0.02) = 0.000% T QG2 THR 10 - QD2 LEU 68 11.36 +/- 0.63 0.004% * 0.2571% (0.74 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 68 11.13 +/- 0.55 0.004% * 0.2111% (0.61 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 68 12.22 +/- 0.40 0.002% * 0.2907% (0.84 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 68 12.59 +/- 0.60 0.002% * 0.3121% (0.90 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.12, 0.59, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.73, residual support = 195.8: O T HB3 LEU 68 - QD2 LEU 68 2.95 +/- 0.34 98.902% * 97.8473% (0.92 5.73 195.77) = 99.998% kept QG2 THR 2 - QD2 LEU 68 8.76 +/- 0.63 0.215% * 0.3665% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 20 - QD2 LEU 68 8.59 +/- 0.24 0.184% * 0.3665% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 32 - QD2 LEU 68 7.81 +/- 0.97 0.531% * 0.0732% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD2 LEU 68 11.06 +/- 0.77 0.041% * 0.3414% (0.92 0.02 0.02) = 0.000% T QG2 THR 10 - QD2 LEU 68 11.36 +/- 0.63 0.035% * 0.3238% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD2 LEU 68 11.09 +/- 0.25 0.040% * 0.1800% (0.49 0.02 0.02) = 0.000% QG2 THR 11 - QD2 LEU 68 11.16 +/- 0.43 0.039% * 0.1388% (0.38 0.02 0.02) = 0.000% QG2 THR 14 - QD2 LEU 68 13.41 +/- 0.54 0.013% * 0.3625% (0.98 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.19, 0.59, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 5.47, residual support = 195.7: O T HG LEU 68 - QD2 LEU 68 2.13 +/- 0.01 76.465% * 47.4125% (0.98 5.40 195.77) = 78.706% kept O T HB2 LEU 68 - QD2 LEU 68 2.77 +/- 0.34 19.119% * 51.2633% (1.00 5.73 195.77) = 21.277% kept HB2 MET 26 - QD2 LEU 68 3.97 +/- 0.93 4.261% * 0.1755% (0.98 0.02 49.95) = 0.016% HB ILE 48 - QD2 LEU 68 7.33 +/- 0.69 0.056% * 0.0672% (0.38 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 68 6.88 +/- 0.72 0.081% * 0.0242% (0.14 0.02 0.02) = 0.000% HG2 GLU- 3 - QD2 LEU 68 9.53 +/- 0.43 0.010% * 0.1693% (0.95 0.02 0.02) = 0.000% QG GLU- 98 - QD2 LEU 68 13.38 +/- 1.80 0.002% * 0.1693% (0.95 0.02 0.02) = 0.000% HB2 GLU- 36 - QD2 LEU 68 11.75 +/- 0.32 0.003% * 0.1086% (0.61 0.02 0.02) = 0.000% HG3 GLU- 19 - QD2 LEU 68 13.94 +/- 0.35 0.001% * 0.1790% (1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD2 LEU 68 14.28 +/- 0.67 0.001% * 0.1755% (0.98 0.02 0.02) = 0.000% QG GLU- 101 - QD2 LEU 68 17.23 +/- 2.68 0.001% * 0.1755% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - QD2 LEU 68 13.60 +/- 0.29 0.001% * 0.0803% (0.45 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 618 (3.88, 0.59, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 5.63, residual support = 195.8: T HA LEU 68 - QD2 LEU 68 2.18 +/- 0.22 98.678% * 97.6477% (0.98 5.63 195.77) = 99.995% kept HB3 SER 67 - QD2 LEU 68 5.22 +/- 0.63 1.256% * 0.3538% (1.00 0.02 37.94) = 0.005% QB SER 95 - QD2 LEU 68 7.96 +/- 0.24 0.049% * 0.2955% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 68 9.93 +/- 0.25 0.013% * 0.1861% (0.53 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 68 14.81 +/- 0.40 0.001% * 0.3173% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 68 15.62 +/- 0.57 0.001% * 0.3468% (0.98 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 68 14.25 +/- 0.32 0.001% * 0.1586% (0.45 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 68 15.87 +/- 0.55 0.001% * 0.2955% (0.84 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 68 17.83 +/- 0.62 0.000% * 0.0479% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 68 31.75 +/- 5.41 0.000% * 0.3507% (0.99 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 620 (1.13, 1.13, 39.93 ppm): 1 diagonal assignment: * HB3 LEU 68 - HB3 LEU 68 (0.93) kept Peak 621 (2.19, 2.19, 39.93 ppm): 1 diagonal assignment: * HB2 LEU 68 - HB2 LEU 68 (0.93) kept Peak 622 (2.19, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.931, support = 5.94, residual support = 195.8: O T HB2 LEU 68 - HB3 LEU 68 1.75 +/- 0.00 90.772% * 51.6318% (0.93 5.98 195.77) = 91.579% kept O T HG LEU 68 - HB3 LEU 68 2.65 +/- 0.29 9.152% * 47.0905% (0.93 5.49 195.77) = 8.421% kept HB2 MET 26 - HB3 LEU 68 6.25 +/- 0.67 0.061% * 0.1716% (0.93 0.02 49.95) = 0.000% HG2 GLU- 3 - HB3 LEU 68 8.61 +/- 0.57 0.007% * 0.1670% (0.90 0.02 0.02) = 0.000% T HG2 PRO 23 - HB3 LEU 68 8.68 +/- 0.45 0.006% * 0.0267% (0.14 0.02 0.02) = 0.000% HB ILE 48 - HB3 LEU 68 11.08 +/- 0.69 0.002% * 0.0590% (0.32 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 LEU 68 16.43 +/- 0.57 0.000% * 0.1727% (0.93 0.02 0.02) = 0.000% QG GLU- 98 - HB3 LEU 68 18.89 +/- 2.15 0.000% * 0.1598% (0.86 0.02 0.02) = 0.000% QG GLU- 89 - HB3 LEU 68 18.80 +/- 0.80 0.000% * 0.1716% (0.93 0.02 0.02) = 0.000% HB2 GLU- 36 - HB3 LEU 68 17.06 +/- 0.39 0.000% * 0.0980% (0.53 0.02 0.02) = 0.000% QG GLU- 101 - HB3 LEU 68 23.41 +/- 3.40 0.000% * 0.1670% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 LEU 68 19.22 +/- 0.31 0.000% * 0.0843% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 623 (0.86, 2.19, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.915, support = 5.98, residual support = 195.8: O T QD1 LEU 68 - HB2 LEU 68 2.41 +/- 0.23 96.523% * 97.5110% (0.92 5.98 195.77) = 99.992% kept T QD1 LEU 7 - HB2 LEU 68 4.91 +/- 0.47 2.455% * 0.2286% (0.64 0.02 0.02) = 0.006% T QD1 LEU 50 - HB2 LEU 68 6.62 +/- 0.80 0.440% * 0.2984% (0.84 0.02 0.02) = 0.001% HG LEU 71 - HB2 LEU 68 5.99 +/- 0.15 0.468% * 0.0830% (0.23 0.02 45.01) = 0.000% QG2 ILE 79 - HB2 LEU 68 8.39 +/- 0.60 0.073% * 0.1249% (0.35 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 68 9.68 +/- 0.35 0.028% * 0.2665% (0.75 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 68 12.50 +/- 0.37 0.006% * 0.2286% (0.64 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 68 14.76 +/- 1.19 0.002% * 0.3320% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 14.47 +/- 0.61 0.003% * 0.2504% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 68 16.68 +/- 0.51 0.001% * 0.2153% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 68 15.63 +/- 0.65 0.002% * 0.1368% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 68 17.49 +/- 0.62 0.001% * 0.2416% (0.68 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 68 44.27 +/-10.18 0.000% * 0.0830% (0.23 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.60, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 5.73, residual support = 195.7: O T QD2 LEU 68 - HB2 LEU 68 2.77 +/- 0.34 81.916% * 99.5810% (0.90 5.73 195.77) = 99.984% kept T QB ALA 24 - HB2 LEU 68 3.83 +/- 0.50 18.019% * 0.0713% (0.18 0.02 44.95) = 0.016% QD1 LEU 35 - HB2 LEU 68 9.19 +/- 0.43 0.066% * 0.3477% (0.90 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.86, 1.13, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 195.8: O T QD1 LEU 68 - HB3 LEU 68 2.29 +/- 0.12 97.881% * 97.5195% (0.92 6.00 195.77) = 99.995% kept T QD1 LEU 7 - HB3 LEU 68 4.76 +/- 0.43 1.442% * 0.2278% (0.64 0.02 0.02) = 0.003% T QD1 LEU 50 - HB3 LEU 68 6.32 +/- 0.67 0.273% * 0.2974% (0.84 0.02 0.02) = 0.001% HG LEU 71 - HB3 LEU 68 5.97 +/- 0.18 0.325% * 0.0827% (0.23 0.02 45.01) = 0.000% QG2 ILE 79 - HB3 LEU 68 8.23 +/- 0.48 0.050% * 0.1245% (0.35 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 68 9.56 +/- 0.44 0.020% * 0.2655% (0.75 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 68 12.38 +/- 0.46 0.004% * 0.2278% (0.64 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 68 14.79 +/- 1.20 0.002% * 0.3309% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 68 14.25 +/- 0.71 0.002% * 0.2495% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 68 16.59 +/- 0.45 0.001% * 0.2145% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 68 15.54 +/- 0.44 0.001% * 0.1363% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 68 17.43 +/- 0.57 0.001% * 0.2408% (0.68 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 68 44.58 +/-10.14 0.000% * 0.0827% (0.23 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.60, 1.13, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.862, support = 5.72, residual support = 187.5: O T QD2 LEU 68 - HB3 LEU 68 2.95 +/- 0.34 77.068% * 83.3085% (0.90 5.73 195.77) = 94.488% kept QB ALA 24 - HB3 LEU 68 3.92 +/- 0.55 22.835% * 16.4009% (0.18 5.50 44.95) = 5.512% kept QD1 LEU 35 - HB3 LEU 68 9.14 +/- 0.38 0.097% * 0.2906% (0.90 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.87, 1.13, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.837, support = 6.0, residual support = 195.8: O T HA LEU 68 - HB3 LEU 68 2.71 +/- 0.25 98.655% * 97.5324% (0.84 6.00 195.77) = 99.995% kept HB3 SER 67 - HB3 LEU 68 6.47 +/- 0.83 1.324% * 0.3498% (0.90 0.02 37.94) = 0.005% QB SER 95 - HB3 LEU 68 12.08 +/- 0.26 0.014% * 0.3429% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 LEU 68 14.97 +/- 0.29 0.004% * 0.1361% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 68 19.88 +/- 0.51 0.001% * 0.3553% (0.92 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 68 21.68 +/- 0.54 0.000% * 0.3429% (0.88 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 68 21.71 +/- 0.59 0.000% * 0.3251% (0.84 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 68 19.05 +/- 0.46 0.001% * 0.1119% (0.29 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 68 21.41 +/- 0.74 0.000% * 0.0807% (0.21 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 68 26.24 +/- 3.60 0.000% * 0.0635% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 68 40.44 +/- 7.00 0.000% * 0.3593% (0.93 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.88, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 5.98, residual support = 195.8: O T HA LEU 68 - HB2 LEU 68 2.79 +/- 0.28 97.844% * 97.8563% (0.93 5.98 195.77) = 99.993% kept HB3 SER 67 - HB2 LEU 68 6.19 +/- 0.92 2.131% * 0.3295% (0.93 0.02 37.94) = 0.007% QB SER 95 - HB2 LEU 68 12.02 +/- 0.29 0.017% * 0.2644% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 68 14.88 +/- 0.31 0.005% * 0.1870% (0.53 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 68 19.98 +/- 0.47 0.001% * 0.2865% (0.81 0.02 0.02) = 0.000% HA VAL 38 - HB2 LEU 68 19.10 +/- 0.32 0.001% * 0.1608% (0.45 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 68 21.76 +/- 0.62 0.000% * 0.3273% (0.93 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 68 21.75 +/- 0.64 0.000% * 0.2644% (0.75 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 68 40.01 +/- 7.21 0.000% * 0.3237% (0.92 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.34, 1.34, 40.57 ppm): 1 diagonal assignment: * HB3 LEU 28 - HB3 LEU 28 (0.82) kept Peak 630 (2.09, 2.09, 40.57 ppm): 1 diagonal assignment: * HB2 LEU 28 - HB2 LEU 28 (0.82) kept Peak 631 (3.96, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 5.98, residual support = 216.3: O T HA LEU 28 - HB3 LEU 28 2.61 +/- 0.16 99.976% * 99.4086% (0.81 5.98 216.28) = 100.000% kept HA GLU- 36 - HB3 LEU 28 10.96 +/- 0.75 0.020% * 0.2564% (0.62 0.02 0.02) = 0.000% QA GLY 87 - HB3 LEU 28 16.79 +/- 0.59 0.001% * 0.2686% (0.65 0.02 0.02) = 0.000% QA GLY 86 - HB3 LEU 28 16.23 +/- 0.87 0.002% * 0.0664% (0.16 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.35, 2.09, 40.57 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 216.3: O HB3 LEU 28 - HB2 LEU 28 1.75 +/- 0.00 92.262% * 97.3216% (0.80 5.00 216.28) = 99.990% kept O HG LEU 28 - HB2 LEU 28 2.69 +/- 0.18 7.730% * 0.1104% (0.23 0.02 216.28) = 0.010% HB3 LEU 35 - HB2 LEU 28 10.22 +/- 0.67 0.003% * 0.2728% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 28 11.01 +/- 0.78 0.002% * 0.3666% (0.75 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 28 12.14 +/- 0.40 0.001% * 0.2884% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 28 12.05 +/- 0.32 0.001% * 0.2525% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 LEU 28 14.08 +/- 0.22 0.000% * 0.3893% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 28 13.62 +/- 0.43 0.000% * 0.1355% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 13.74 +/- 0.42 0.000% * 0.1131% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 28 14.42 +/- 0.20 0.000% * 0.1104% (0.23 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 28 34.58 +/- 5.55 0.000% * 0.3666% (0.75 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 28 60.12 +/-12.71 0.000% * 0.2728% (0.56 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.96, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 216.3: O T HA LEU 28 - HB2 LEU 28 2.96 +/- 0.10 99.977% * 99.6014% (0.80 5.98 216.28) = 100.000% kept HA GLU- 36 - HB2 LEU 28 12.26 +/- 0.41 0.021% * 0.1924% (0.46 0.02 0.02) = 0.000% QA GLY 87 - HB2 LEU 28 17.87 +/- 0.72 0.002% * 0.2062% (0.50 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 634 (0.79, 2.09, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.14, residual support = 216.3: O T QD2 LEU 28 - HB2 LEU 28 3.05 +/- 0.22 98.537% * 99.3713% (0.80 6.14 216.28) = 99.998% kept QD2 LEU 61 - HB2 LEU 28 6.36 +/- 0.55 1.384% * 0.1127% (0.28 0.02 28.10) = 0.002% QD2 LEU 7 - HB2 LEU 28 10.47 +/- 0.64 0.067% * 0.3296% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 13.74 +/- 0.42 0.013% * 0.1865% (0.46 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 635 (0.51, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.08, residual support = 216.3: O T QD1 LEU 28 - HB3 LEU 28 2.69 +/- 0.28 100.000% *100.0000% (0.82 6.08 216.28) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 636 (0.79, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.14, residual support = 216.3: O T QD2 LEU 28 - HB3 LEU 28 2.59 +/- 0.37 98.650% * 99.3713% (0.80 6.14 216.28) = 99.998% kept QD2 LEU 61 - HB3 LEU 28 6.11 +/- 0.76 1.302% * 0.1127% (0.28 0.02 28.10) = 0.001% T QD2 LEU 7 - HB3 LEU 28 10.11 +/- 0.82 0.039% * 0.3296% (0.82 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 LEU 28 12.62 +/- 0.63 0.009% * 0.1865% (0.46 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 637 (0.51, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.08, residual support = 216.3: O T QD1 LEU 28 - HB2 LEU 28 2.20 +/- 0.15 100.000% *100.0000% (0.82 6.08 216.28) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 638 (3.96, 3.96, 58.05 ppm): 1 diagonal assignment: * HA LEU 28 - HA LEU 28 (0.81) kept Peak 639 (2.09, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.402, support = 5.27, residual support = 86.1: HB2 LEU 31 - HA LEU 28 2.04 +/- 0.21 88.655% * 22.6738% (0.26 4.97 29.85) = 69.841% kept O T HB2 LEU 28 - HA LEU 28 2.96 +/- 0.10 11.325% * 76.6473% (0.73 5.98 216.28) = 30.159% kept HB VAL 43 - HA LEU 28 8.77 +/- 0.90 0.017% * 0.2259% (0.64 0.02 0.02) = 0.000% HB VAL 38 - HA LEU 28 11.96 +/- 0.30 0.002% * 0.0912% (0.26 0.02 0.02) = 0.000% HG3 GLN 56 - HA LEU 28 20.50 +/- 0.78 0.000% * 0.2796% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 28 19.11 +/- 0.43 0.000% * 0.0822% (0.23 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 640 (1.34, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.778, support = 5.98, residual support = 216.3: O HB3 LEU 28 - HA LEU 28 2.61 +/- 0.16 99.777% * 97.6563% (0.78 5.98 216.28) = 99.999% kept HB3 LEU 35 - HA LEU 28 8.24 +/- 0.66 0.114% * 0.3415% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 28 11.27 +/- 0.25 0.016% * 0.3267% (0.78 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 28 9.83 +/- 0.30 0.037% * 0.1328% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 28 11.39 +/- 0.69 0.016% * 0.2146% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 28 11.62 +/- 0.24 0.013% * 0.2146% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 28 11.89 +/- 0.29 0.012% * 0.2064% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 28 13.16 +/- 0.42 0.006% * 0.2431% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 12.48 +/- 0.41 0.009% * 0.1078% (0.26 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 28 33.88 +/- 6.33 0.000% * 0.2146% (0.51 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 28 59.25 +/-13.18 0.000% * 0.3415% (0.81 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.79, 3.96, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 6.17, residual support = 216.3: T QD2 LEU 28 - HA LEU 28 2.07 +/- 0.34 99.825% * 99.3741% (0.83 6.17 216.28) = 100.000% kept QD2 LEU 61 - HA LEU 28 6.74 +/- 0.78 0.144% * 0.1122% (0.29 0.02 28.10) = 0.000% QD2 LEU 7 - HA LEU 28 8.73 +/- 0.55 0.028% * 0.3281% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 12.48 +/- 0.41 0.003% * 0.1857% (0.48 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 6.11, residual support = 216.3: T QD1 LEU 28 - HA LEU 28 3.73 +/- 0.18 100.000% *100.0000% (0.84 6.11 216.28) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.51, 0.51, 25.37 ppm): 1 diagonal assignment: * QD1 LEU 28 - QD1 LEU 28 (1.00) kept Peak 644 (0.80, 0.51, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.18, residual support = 216.3: O T QD2 LEU 28 - QD1 LEU 28 2.07 +/- 0.04 96.160% * 99.3413% (1.00 6.18 216.28) = 99.994% kept QD2 LEU 61 - QD1 LEU 28 3.65 +/- 0.36 3.807% * 0.1569% (0.49 0.02 28.10) = 0.006% QD2 LEU 7 - QD1 LEU 28 8.20 +/- 0.58 0.028% * 0.3160% (0.98 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 28 10.79 +/- 0.52 0.005% * 0.1858% (0.58 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.36, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.679, support = 6.26, residual support = 216.3: O HG LEU 28 - QD1 LEU 28 2.12 +/- 0.01 78.297% * 51.7579% (0.69 6.31 216.28) = 79.957% kept O HB3 LEU 28 - QD1 LEU 28 2.69 +/- 0.28 21.622% * 46.9817% (0.65 6.08 216.28) = 20.043% kept HG3 ARG+ 47 - QD1 LEU 28 8.22 +/- 0.94 0.028% * 0.2260% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 28 8.20 +/- 0.47 0.025% * 0.1670% (0.70 0.02 0.02) = 0.000% HB3 LEU 7 - QD1 LEU 28 9.63 +/- 0.34 0.009% * 0.2384% (1.00 0.02 0.02) = 0.000% HB3 LEU 35 - QD1 LEU 28 9.07 +/- 0.41 0.013% * 0.0664% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD1 LEU 28 12.01 +/- 0.24 0.002% * 0.1545% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 28 10.79 +/- 0.52 0.005% * 0.0625% (0.26 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 28 30.18 +/- 4.82 0.000% * 0.2260% (0.95 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 28 51.12 +/-10.85 0.000% * 0.0664% (0.28 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 28 48.72 +/- 9.63 0.000% * 0.0532% (0.22 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.09, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 6.08, residual support = 216.3: O T HB2 LEU 28 - QD1 LEU 28 2.20 +/- 0.15 99.206% * 99.1976% (0.97 6.08 216.28) = 99.999% kept HB2 LEU 31 - QD1 LEU 28 5.09 +/- 0.16 0.756% * 0.0669% (0.20 0.02 29.85) = 0.001% HB VAL 43 - QD1 LEU 28 9.29 +/- 0.69 0.022% * 0.2051% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 34 - QD1 LEU 28 10.20 +/- 0.24 0.011% * 0.0669% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - QD1 LEU 28 15.79 +/- 0.71 0.001% * 0.3373% (1.00 0.02 0.02) = 0.000% HB VAL 38 - QD1 LEU 28 12.58 +/- 0.44 0.003% * 0.0669% (0.20 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 28 14.27 +/- 0.51 0.001% * 0.0592% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 647 (3.96, 0.51, 25.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 216.3: T HA LEU 28 - QD1 LEU 28 3.73 +/- 0.18 99.761% * 99.4892% (1.00 6.11 216.28) = 100.000% kept HA GLU- 36 - QD1 LEU 28 11.08 +/- 0.65 0.169% * 0.2239% (0.69 0.02 0.02) = 0.000% QA GLY 87 - QD1 LEU 28 14.64 +/- 1.24 0.037% * 0.2367% (0.73 0.02 0.02) = 0.000% QA GLY 86 - QD1 LEU 28 14.58 +/- 0.80 0.032% * 0.0503% (0.15 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 648 (0.80, 0.80, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 28 - QD2 LEU 28 (1.00) kept Peak 649 (0.51, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.18, residual support = 216.3: O T QD1 LEU 28 - QD2 LEU 28 2.07 +/- 0.04 100.000% *100.0000% (0.99 6.18 216.28) = 100.000% kept Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 650 (2.09, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.855, support = 5.68, residual support = 189.6: O T HB2 LEU 28 - QD2 LEU 28 3.05 +/- 0.22 36.962% * 90.4507% (0.97 6.14 216.28) = 85.702% kept HB2 LEU 31 - QD2 LEU 28 2.77 +/- 0.31 62.770% * 8.8851% (0.20 2.94 29.85) = 14.297% kept HB VAL 43 - QD2 LEU 28 8.37 +/- 0.89 0.117% * 0.1852% (0.61 0.02 0.02) = 0.001% HB2 LYS+ 34 - QD2 LEU 28 7.90 +/- 0.30 0.121% * 0.0604% (0.20 0.02 0.02) = 0.000% HB VAL 38 - QD2 LEU 28 10.41 +/- 0.38 0.024% * 0.0604% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - QD2 LEU 28 15.13 +/- 0.74 0.003% * 0.3047% (1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 28 13.88 +/- 0.50 0.005% * 0.0535% (0.18 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.95, 0.80, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 6.17, residual support = 216.3: T HA LEU 28 - QD2 LEU 28 2.07 +/- 0.34 99.975% * 99.3046% (0.95 6.17 216.28) = 100.000% kept HA GLU- 36 - QD2 LEU 28 9.57 +/- 0.56 0.021% * 0.2954% (0.87 0.02 0.02) = 0.000% QA GLY 87 - QD2 LEU 28 14.56 +/- 1.06 0.002% * 0.3054% (0.90 0.02 0.02) = 0.000% QA GLY 86 - QD2 LEU 28 14.07 +/- 0.78 0.002% * 0.0947% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.80, 24.07 ppm): 12 chemical-shift based assignments, quality = 0.725, support = 6.21, residual support = 216.3: O HB3 LEU 28 - QD2 LEU 28 2.59 +/- 0.37 26.824% * 83.0784% (1.00 6.14 216.28) = 66.880% kept O HG LEU 28 - QD2 LEU 28 2.11 +/- 0.02 72.983% * 15.1205% (0.18 6.37 216.28) = 33.119% kept HB3 LEU 35 - QD2 LEU 28 7.04 +/- 0.40 0.056% * 0.2266% (0.84 0.02 0.02) = 0.000% HB3 LEU 7 - QD2 LEU 28 7.43 +/- 0.39 0.041% * 0.1536% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD2 LEU 28 8.11 +/- 0.99 0.028% * 0.2172% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 28 7.82 +/- 0.47 0.030% * 0.1661% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD2 LEU 28 9.50 +/- 0.25 0.009% * 0.2707% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD2 LEU 28 9.00 +/- 0.57 0.013% * 0.1320% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 28 9.38 +/- 0.43 0.010% * 0.0796% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD2 LEU 28 10.05 +/- 0.25 0.006% * 0.1115% (0.41 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 28 29.58 +/- 5.57 0.000% * 0.2172% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 28 50.43 +/-11.30 0.000% * 0.2266% (0.84 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.37, 1.37, 27.31 ppm): 2 diagonal assignments: * HG LEU 28 - HG LEU 28 (1.00) kept HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept Peak 654 (0.51, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 216.3: O T QD1 LEU 28 - HG LEU 28 2.12 +/- 0.01 99.962% * 99.9079% (1.00 6.31 216.28) = 100.000% kept T QD1 LEU 28 - HG3 ARG+ 47 8.22 +/- 0.94 0.038% * 0.0921% (0.29 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 655 (3.96, 1.37, 27.31 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 6.21, residual support = 216.3: O HA LEU 28 - HG LEU 28 2.98 +/- 0.32 99.571% * 99.2185% (1.00 6.21 216.28) = 100.000% kept QA GLY 87 - HG3 ARG+ 47 9.65 +/- 1.47 0.211% * 0.0712% (0.22 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 28 12.23 +/- 1.06 0.031% * 0.2326% (0.73 0.02 0.02) = 0.000% T HA LEU 28 - HG3 ARG+ 47 11.39 +/- 0.69 0.039% * 0.0929% (0.29 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 47 11.13 +/- 0.44 0.046% * 0.0676% (0.21 0.02 0.02) = 0.000% QA GLY 86 - HG3 ARG+ 47 10.35 +/- 1.08 0.094% * 0.0163% (0.05 0.02 0.02) = 0.000% QA GLY 87 - HG LEU 28 17.71 +/- 1.43 0.003% * 0.2448% (0.76 0.02 0.02) = 0.000% QA GLY 86 - HG LEU 28 17.28 +/- 1.17 0.004% * 0.0561% (0.18 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.66, 1.66, 26.66 ppm): 1 diagonal assignment: * HG LEU 7 - HG LEU 7 (1.00) kept Peak 657 (0.85, 0.85, 26.01 ppm): 3 diagonal assignments: * QD1 LEU 68 - QD1 LEU 68 (1.00) kept QD1 LEU 50 - QD1 LEU 50 (0.17) kept QD1 LEU 7 - QD1 LEU 7 (0.09) kept Peak 658 (0.87, 0.87, 26.34 ppm): 2 diagonal assignments: * QD1 LEU 7 - QD1 LEU 7 (1.00) kept QD1 LEU 68 - QD1 LEU 68 (0.09) kept Peak 659 (0.80, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.34, residual support = 188.7: O QD2 LEU 7 - QD1 LEU 7 2.00 +/- 0.06 97.240% * 99.1941% (0.98 6.34 188.69) = 99.998% kept QD2 LEU 28 - QD1 LEU 7 5.62 +/- 0.81 0.337% * 0.3186% (1.00 0.02 0.02) = 0.001% QD2 LEU 7 - QD1 LEU 68 4.23 +/- 0.45 1.387% * 0.0477% (0.15 0.02 0.02) = 0.001% QD2 LEU 28 - QD1 LEU 68 4.61 +/- 0.57 0.884% * 0.0486% (0.15 0.02 0.02) = 0.000% QD2 LEU 61 - QD1 LEU 7 7.25 +/- 1.00 0.078% * 0.1554% (0.49 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 8.94 +/- 0.34 0.013% * 0.1840% (0.58 0.02 0.02) = 0.000% QD2 LEU 61 - QD1 LEU 68 7.06 +/- 0.53 0.058% * 0.0237% (0.07 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.06 +/- 0.40 0.003% * 0.0280% (0.09 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.66, 0.87, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.973, support = 5.93, residual support = 188.7: O HG LEU 7 - QD1 LEU 7 2.10 +/- 0.01 51.731% * 47.9023% (1.00 5.58 188.69) = 50.780% kept O HB2 LEU 7 - QD1 LEU 7 2.13 +/- 0.07 47.012% * 51.0912% (0.95 6.29 188.69) = 49.220% kept HG LEU 7 - QD1 LEU 68 4.24 +/- 0.53 0.945% * 0.0262% (0.15 0.02 0.02) = 0.001% HB2 LEU 7 - QD1 LEU 68 5.36 +/- 0.43 0.205% * 0.0248% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 7 7.31 +/- 0.17 0.029% * 0.0428% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 68 6.93 +/- 0.38 0.042% * 0.0065% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 7 9.19 +/- 0.41 0.008% * 0.0340% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 7 9.26 +/- 0.75 0.008% * 0.0232% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 7 12.81 +/- 1.09 0.001% * 0.0706% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 68 8.37 +/- 0.52 0.014% * 0.0052% (0.03 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 7 16.51 +/- 2.40 0.000% * 0.0972% (0.57 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 7 18.62 +/- 2.76 0.000% * 0.1624% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 68 10.09 +/- 0.37 0.004% * 0.0035% (0.02 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 68 16.68 +/- 2.86 0.000% * 0.0248% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 68 13.49 +/- 0.66 0.001% * 0.0108% (0.06 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 68 16.07 +/- 1.79 0.000% * 0.0148% (0.09 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 7 45.14 +/-11.64 0.000% * 0.1702% (0.99 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 7 47.97 +/-12.99 0.000% * 0.1247% (0.73 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 7 50.25 +/-13.51 0.000% * 0.1041% (0.61 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 68 44.81 +/-11.14 0.000% * 0.0259% (0.15 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 68 47.70 +/-12.51 0.000% * 0.0190% (0.11 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 68 49.94 +/-13.14 0.000% * 0.0159% (0.09 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 661 (1.37, 0.87, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 188.7: O T HB3 LEU 7 - QD1 LEU 7 2.96 +/- 0.26 89.776% * 98.0278% (0.92 5.98 188.69) = 99.989% kept T HB2 LYS+ 20 - QD1 LEU 7 5.07 +/- 0.27 4.468% * 0.1333% (0.38 0.02 17.92) = 0.007% HG LEU 28 - QD1 LEU 7 7.85 +/- 0.83 0.275% * 0.3279% (0.92 0.02 0.02) = 0.001% T HB3 LEU 7 - QD1 LEU 68 5.90 +/- 0.48 1.676% * 0.0500% (0.14 0.02 0.02) = 0.001% HG LEU 28 - QD1 LEU 68 6.33 +/- 0.76 1.418% * 0.0500% (0.14 0.02 0.02) = 0.001% HB2 ARG+ 74 - QD1 LEU 7 6.93 +/- 0.35 0.652% * 0.0481% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 7 9.26 +/- 0.75 0.097% * 0.2623% (0.74 0.02 0.02) = 0.000% HB3 LEU 28 - QD1 LEU 7 8.71 +/- 0.84 0.147% * 0.1333% (0.38 0.02 0.02) = 0.000% HB3 LEU 28 - QD1 LEU 68 7.17 +/- 0.63 0.607% * 0.0203% (0.06 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 8.94 +/- 0.34 0.121% * 0.0880% (0.25 0.02 0.02) = 0.000% T HB2 LYS+ 20 - QD1 LEU 68 7.88 +/- 0.40 0.295% * 0.0203% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 7 12.80 +/- 0.70 0.014% * 0.2579% (0.73 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 68 10.09 +/- 0.37 0.064% * 0.0400% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 74 - QD1 LEU 68 7.68 +/- 0.34 0.339% * 0.0073% (0.02 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 68 13.29 +/- 0.57 0.013% * 0.0393% (0.11 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.06 +/- 0.40 0.038% * 0.0134% (0.04 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 7 30.27 +/- 7.21 0.000% * 0.2579% (0.73 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 68 29.60 +/- 6.43 0.000% * 0.0393% (0.11 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 7 47.35 +/-12.58 0.000% * 0.1593% (0.45 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 68 47.08 +/-12.08 0.000% * 0.0243% (0.07 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.65, 0.79, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 6.4, residual support = 188.7: O HG LEU 7 - QD2 LEU 7 2.10 +/- 0.02 92.428% * 47.6505% (0.99 6.36 188.69) = 91.910% kept O HB2 LEU 7 - QD2 LEU 7 3.19 +/- 0.01 7.521% * 51.5422% (0.98 6.95 188.69) = 8.090% kept HB3 LYS+ 58 - QD2 LEU 7 7.89 +/- 0.50 0.036% * 0.0213% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD2 LEU 7 9.89 +/- 0.19 0.009% * 0.0467% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD2 LEU 7 11.72 +/- 0.39 0.003% * 0.0377% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD2 LEU 7 13.40 +/- 1.02 0.002% * 0.0736% (0.49 0.02 0.02) = 0.000% QD LYS+ 92 - QD2 LEU 7 16.88 +/- 2.52 0.001% * 0.0979% (0.65 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 7 20.34 +/- 2.69 0.000% * 0.1357% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD2 LEU 7 15.24 +/- 0.98 0.001% * 0.0233% (0.15 0.02 0.02) = 0.000% QB LYS+ 118 - QD2 LEU 7 46.53 +/-12.25 0.000% * 0.1460% (0.97 0.02 0.02) = 0.000% QD LYS+ 119 - QD2 LEU 7 49.23 +/-13.63 0.000% * 0.1211% (0.80 0.02 0.02) = 0.000% QD LYS+ 120 - QD2 LEU 7 51.46 +/-14.20 0.000% * 0.1039% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 663 (1.36, 0.79, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 6.46, residual support = 188.7: O HB3 LEU 7 - QD2 LEU 7 2.44 +/- 0.11 99.504% * 98.2877% (1.00 6.46 188.69) = 99.999% kept HB2 LYS+ 20 - QD2 LEU 7 6.64 +/- 0.14 0.264% * 0.1974% (0.65 0.02 17.92) = 0.001% HB3 LYS+ 58 - QD2 LEU 7 7.89 +/- 0.50 0.089% * 0.2133% (0.70 0.02 0.02) = 0.000% HG LEU 28 - QD2 LEU 7 9.00 +/- 0.64 0.042% * 0.2096% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 7 8.54 +/- 0.25 0.056% * 0.0799% (0.26 0.02 0.02) = 0.000% HB3 LEU 28 - QD2 LEU 7 10.11 +/- 0.82 0.022% * 0.1974% (0.65 0.02 0.02) = 0.000% HB3 LEU 35 - QD2 LEU 7 10.25 +/- 0.46 0.019% * 0.0848% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD2 LEU 7 13.14 +/- 0.56 0.004% * 0.2886% (0.95 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 7 32.18 +/- 7.39 0.000% * 0.2886% (0.95 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 7 50.98 +/-14.06 0.000% * 0.0848% (0.28 0.02 0.02) = 0.000% QG LYS+ 119 - QD2 LEU 7 48.62 +/-13.22 0.000% * 0.0679% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 664 (5.15, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.61, residual support = 188.7: T HA LEU 7 - QD2 LEU 7 2.09 +/- 0.17 99.942% * 99.7908% (0.99 6.61 188.69) = 100.000% kept HA PHE 51 - QD2 LEU 7 7.60 +/- 0.36 0.058% * 0.2092% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 665 (1.26, 1.26, 26.34 ppm): 1 diagonal assignment: * HG LEU 50 - HG LEU 50 (1.00) kept Peak 666 (0.87, 1.26, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 5.36, residual support = 169.7: O T QD1 LEU 50 - HG LEU 50 2.13 +/- 0.01 99.641% * 97.9608% (0.98 5.36 169.65) = 99.999% kept QD1 LEU 7 - HG LEU 50 6.10 +/- 0.68 0.240% * 0.3658% (0.98 0.02 0.02) = 0.001% T QD1 LEU 68 - HG LEU 50 7.55 +/- 0.44 0.053% * 0.2563% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 50 8.78 +/- 0.25 0.020% * 0.2908% (0.78 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 50 8.13 +/- 0.21 0.032% * 0.1534% (0.41 0.02 0.02) = 0.000% T QG2 ILE 9 - HG LEU 50 10.21 +/- 0.20 0.008% * 0.1152% (0.31 0.02 0.02) = 0.000% QG2 VAL 38 - HG LEU 50 12.43 +/- 0.29 0.003% * 0.1152% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 50 15.49 +/- 0.87 0.001% * 0.2852% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 50 14.18 +/- 0.30 0.001% * 0.1038% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 50 15.54 +/- 0.16 0.001% * 0.1273% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 50 47.42 +/-10.54 0.000% * 0.2263% (0.61 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 667 (1.05, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 5.96, residual support = 169.7: O T HB3 LEU 50 - HG LEU 50 2.97 +/- 0.01 99.554% * 99.1466% (0.99 5.96 169.65) = 99.999% kept QD2 LEU 71 - HG LEU 50 8.42 +/- 0.16 0.195% * 0.3330% (0.99 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 50 8.78 +/- 0.25 0.152% * 0.3302% (0.98 0.02 0.02) = 0.001% QB ALA 81 - HG LEU 50 9.43 +/- 0.18 0.098% * 0.1902% (0.57 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 668 (1.84, 1.26, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 169.7: O T HB2 LEU 50 - HG LEU 50 2.71 +/- 0.02 97.720% * 98.4537% (1.00 6.05 169.65) = 99.998% kept HB2 LYS+ 58 - HG LEU 50 5.12 +/- 0.19 2.213% * 0.0812% (0.25 0.02 46.81) = 0.002% HG LEU 35 - HG LEU 50 11.04 +/- 0.65 0.023% * 0.2106% (0.65 0.02 0.02) = 0.000% QB LYS+ 32 - HG LEU 50 11.78 +/- 0.29 0.015% * 0.1974% (0.61 0.02 0.02) = 0.000% HB2 LEU 35 - HG LEU 50 12.55 +/- 0.31 0.010% * 0.2106% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG LEU 50 13.77 +/- 0.47 0.006% * 0.3190% (0.98 0.02 0.02) = 0.000% HB VAL 82 - HG LEU 50 13.92 +/- 0.23 0.005% * 0.1974% (0.61 0.02 0.02) = 0.000% HG3 PRO 17 - HG LEU 50 14.14 +/- 0.67 0.005% * 0.1843% (0.57 0.02 0.02) = 0.000% HB3 MET 46 - HG LEU 50 15.24 +/- 0.73 0.003% * 0.1459% (0.45 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 669 (5.22, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.48, residual support = 169.7: O T HA LEU 50 - HG LEU 50 2.49 +/- 0.06 99.980% * 99.7122% (0.98 5.48 169.65) = 100.000% kept HA ALA 81 - HG LEU 50 10.81 +/- 0.15 0.015% * 0.1953% (0.53 0.02 0.02) = 0.000% HA TYR 22 - HG LEU 50 12.83 +/- 0.25 0.005% * 0.0925% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 670 (0.86, 0.86, 25.69 ppm): 2 diagonal assignments: * QD1 LEU 50 - QD1 LEU 50 (1.00) kept QD1 LEU 68 - QD1 LEU 68 (0.17) kept Peak 671 (1.26, 0.86, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 5.36, residual support = 169.6: O T HG LEU 50 - QD1 LEU 50 2.13 +/- 0.01 84.004% * 98.0417% (0.92 5.36 169.65) = 99.987% kept T HB3 LYS+ 58 - QD1 LEU 50 3.05 +/- 0.25 10.966% * 0.0747% (0.19 0.02 46.81) = 0.010% HG LEU 31 - QD1 LEU 68 5.06 +/- 1.04 1.425% * 0.0860% (0.22 0.02 0.02) = 0.001% HG13 ILE 79 - QD1 LEU 50 5.14 +/- 0.27 0.447% * 0.1630% (0.41 0.02 8.00) = 0.001% HB3 LEU 31 - QD1 LEU 68 3.88 +/- 0.36 2.589% * 0.0133% (0.03 0.02 0.02) = 0.000% HB3 LEU 61 - QD1 LEU 50 6.55 +/- 0.28 0.102% * 0.2880% (0.73 0.02 6.92) = 0.000% T HG13 ILE 79 - QD1 LEU 68 5.46 +/- 0.45 0.323% * 0.0354% (0.09 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 50 8.50 +/- 0.89 0.026% * 0.3957% (1.00 0.02 0.02) = 0.000% T HG LEU 50 - QD1 LEU 68 7.55 +/- 0.44 0.045% * 0.0796% (0.20 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 50 8.96 +/- 0.21 0.015% * 0.2046% (0.52 0.02 0.02) = 0.000% HB3 LEU 61 - QD1 LEU 68 8.04 +/- 0.34 0.030% * 0.0626% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 LEU 50 8.90 +/- 0.24 0.016% * 0.0612% (0.15 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.06 +/- 0.40 0.004% * 0.0445% (0.11 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 68 10.09 +/- 0.37 0.008% * 0.0162% (0.04 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 50 20.06 +/- 2.02 0.000% * 0.1630% (0.41 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 68 16.69 +/- 2.51 0.001% * 0.0354% (0.09 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 50 42.92 +/- 9.29 0.000% * 0.1930% (0.49 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 68 39.00 +/- 9.01 0.000% * 0.0420% (0.11 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.84, 0.86, 25.69 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.58, residual support = 169.6: O T HB2 LEU 50 - QD1 LEU 50 2.11 +/- 0.05 90.847% * 97.8936% (1.00 5.58 169.65) = 99.991% kept HB2 LYS+ 58 - QD1 LEU 50 3.16 +/- 0.26 8.998% * 0.0875% (0.25 0.02 46.81) = 0.009% HG2 LYS+ 32 - QD1 LEU 68 8.33 +/- 0.34 0.025% * 0.0748% (0.21 0.02 0.02) = 0.000% T HB2 LEU 50 - QD1 LEU 68 8.53 +/- 0.39 0.022% * 0.0763% (0.22 0.02 0.02) = 0.000% HG LEU 35 - QD1 LEU 68 8.06 +/- 0.72 0.033% * 0.0494% (0.14 0.02 0.02) = 0.000% HG LEU 35 - QD1 LEU 50 10.54 +/- 0.54 0.006% * 0.2271% (0.65 0.02 0.02) = 0.000% QB LYS+ 32 - QD1 LEU 50 10.43 +/- 0.29 0.006% * 0.2129% (0.61 0.02 0.02) = 0.000% QB LYS+ 32 - QD1 LEU 68 8.26 +/- 0.21 0.026% * 0.0463% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD1 LEU 50 11.86 +/- 0.37 0.003% * 0.3441% (0.98 0.02 0.02) = 0.000% HB2 LEU 35 - QD1 LEU 50 11.74 +/- 0.38 0.003% * 0.2271% (0.65 0.02 0.02) = 0.000% HB2 LEU 35 - QD1 LEU 68 9.30 +/- 0.64 0.014% * 0.0494% (0.14 0.02 0.02) = 0.000% T HB VAL 82 - QD1 LEU 50 13.12 +/- 0.20 0.002% * 0.2129% (0.61 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 50 13.73 +/- 0.57 0.001% * 0.1987% (0.57 0.02 0.02) = 0.000% T HB3 MET 46 - QD1 LEU 50 13.58 +/- 0.61 0.001% * 0.1574% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 58 - QD1 LEU 68 10.46 +/- 0.42 0.006% * 0.0190% (0.05 0.02 0.02) = 0.000% T HB3 MET 46 - QD1 LEU 68 11.89 +/- 0.43 0.003% * 0.0342% (0.10 0.02 0.02) = 0.000% T HB VAL 82 - QD1 LEU 68 14.46 +/- 0.40 0.001% * 0.0463% (0.13 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 68 15.51 +/- 0.55 0.001% * 0.0432% (0.12 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.05, 0.86, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.54, residual support = 169.6: O T HB3 LEU 50 - QD1 LEU 50 2.75 +/- 0.03 97.646% * 98.8255% (0.97 5.54 169.65) = 99.995% kept QD2 LEU 71 - QD1 LEU 50 5.93 +/- 0.17 0.986% * 0.3569% (0.97 0.02 0.02) = 0.004% T QD2 LEU 71 - QD1 LEU 68 6.15 +/- 0.18 0.801% * 0.0776% (0.21 0.02 45.01) = 0.001% T QG2 THR 10 - QD1 LEU 50 8.96 +/- 0.21 0.083% * 0.3641% (0.98 0.02 0.02) = 0.000% T HB3 LEU 50 - QD1 LEU 68 7.47 +/- 0.39 0.257% * 0.0776% (0.21 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 50 9.09 +/- 0.17 0.075% * 0.1800% (0.49 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 68 8.35 +/- 0.28 0.128% * 0.0391% (0.11 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 11.06 +/- 0.40 0.024% * 0.0791% (0.21 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 674 (5.23, 0.86, 25.69 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 5.15, residual support = 169.6: T HA LEU 50 - QD1 LEU 50 3.79 +/- 0.03 67.466% * 99.4164% (1.00 5.16 169.65) = 99.983% kept T HA TYR 22 - QD1 LEU 68 4.32 +/- 0.22 31.404% * 0.0315% (0.08 0.02 2.30) = 0.015% T HA LEU 50 - QD1 LEU 68 8.13 +/- 0.41 0.725% * 0.0838% (0.22 0.02 0.02) = 0.001% HA ALA 81 - QD1 LEU 50 10.39 +/- 0.15 0.160% * 0.2655% (0.69 0.02 0.02) = 0.001% T HA TYR 22 - QD1 LEU 50 11.06 +/- 0.34 0.111% * 0.1451% (0.38 0.02 0.02) = 0.000% T HA ALA 81 - QD1 LEU 68 10.73 +/- 0.32 0.133% * 0.0577% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 675 (4.80, 4.80, 54.49 ppm): 2 diagonal assignments: * HA GLN 49 - HA GLN 49 (0.99) kept HA ASN 12 - HA ASN 12 (0.04) kept Peak 676 (1.60, 4.80, 54.49 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 6.72, residual support = 182.6: O T HB3 GLN 49 - HA GLN 49 2.80 +/- 0.11 96.282% * 98.0546% (0.95 6.72 182.58) = 99.996% kept HB3 LYS+ 58 - HA GLN 49 5.15 +/- 0.30 2.694% * 0.1039% (0.34 0.02 0.02) = 0.003% HG2 ARG+ 47 - HA GLN 49 7.17 +/- 0.53 0.384% * 0.1356% (0.44 0.02 0.02) = 0.001% QD LYS+ 58 - HA GLN 49 7.47 +/- 0.40 0.291% * 0.1243% (0.41 0.02 0.02) = 0.000% HB2 LEU 57 - HA GLN 49 8.25 +/- 0.41 0.158% * 0.1834% (0.60 0.02 43.12) = 0.000% QD LYS+ 66 - HA GLN 49 10.64 +/- 0.31 0.033% * 0.2964% (0.97 0.02 0.02) = 0.000% HB VAL 73 - HA GLN 49 9.67 +/- 0.21 0.058% * 0.0841% (0.27 0.02 0.02) = 0.000% T HB3 GLN 49 - HA ASN 12 10.20 +/- 0.63 0.048% * 0.0577% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA ASN 12 11.57 +/- 0.48 0.021% * 0.0268% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA GLN 49 13.88 +/- 0.73 0.007% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 LEU 37 - HA GLN 49 18.65 +/- 0.63 0.001% * 0.2918% (0.95 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASN 12 14.42 +/- 0.68 0.006% * 0.0363% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLN 49 15.46 +/- 0.43 0.003% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASN 12 16.42 +/- 0.28 0.002% * 0.0577% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLN 49 17.78 +/- 0.65 0.002% * 0.0754% (0.25 0.02 0.02) = 0.000% QD LYS+ 58 - HA ASN 12 16.27 +/- 0.71 0.003% * 0.0246% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASN 12 15.96 +/- 0.34 0.003% * 0.0206% (0.07 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASN 12 21.32 +/- 0.38 0.001% * 0.0586% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASN 12 17.71 +/- 0.44 0.002% * 0.0149% (0.05 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 12 19.87 +/- 0.20 0.001% * 0.0166% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASN 12 18.93 +/- 0.32 0.001% * 0.0092% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASN 12 20.83 +/- 0.61 0.001% * 0.0149% (0.05 0.02 0.02) = 0.000% QB ARG+ 115 - HA GLN 49 51.46 +/-10.62 0.000% * 0.1591% (0.52 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASN 12 49.99 +/-13.35 0.000% * 0.0315% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.04, 4.80, 54.49 ppm): 26 chemical-shift based assignments, quality = 0.932, support = 6.7, residual support = 182.6: O T HG3 GLN 49 - HA GLN 49 2.52 +/- 0.39 96.054% * 97.4073% (0.93 6.70 182.58) = 99.994% kept HG3 GLU- 60 - HA GLN 49 4.84 +/- 0.55 3.564% * 0.1379% (0.44 0.02 7.13) = 0.005% HB ILE 79 - HA GLN 49 7.86 +/- 0.06 0.148% * 0.2463% (0.79 0.02 3.93) = 0.000% HG3 MET 46 - HA GLN 49 11.40 +/- 1.16 0.035% * 0.0855% (0.27 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 49 9.53 +/- 0.29 0.054% * 0.0539% (0.17 0.02 0.02) = 0.000% QB MET 18 - HA ASN 12 9.57 +/- 0.15 0.045% * 0.0562% (0.18 0.02 0.02) = 0.000% QB MET 18 - HA GLN 49 12.65 +/- 0.17 0.009% * 0.2839% (0.91 0.02 0.02) = 0.000% T HG3 GLN 49 - HA ASN 12 11.92 +/- 0.52 0.018% * 0.0576% (0.18 0.02 0.02) = 0.000% HB2 GLN 56 - HA GLN 49 11.21 +/- 0.26 0.017% * 0.0609% (0.20 0.02 0.02) = 0.000% QG MET 96 - HA GLN 49 16.59 +/- 1.06 0.002% * 0.3076% (0.99 0.02 0.02) = 0.000% T HB ILE 79 - HA ASN 12 12.63 +/- 0.30 0.009% * 0.0487% (0.16 0.02 0.02) = 0.000% HB VAL 97 - HA GLN 49 17.95 +/- 2.06 0.001% * 0.3049% (0.98 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 49 13.97 +/- 0.39 0.005% * 0.0539% (0.17 0.02 0.02) = 0.000% HG3 MET 46 - HA ASN 12 11.59 +/- 0.53 0.014% * 0.0169% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLN 49 15.24 +/- 0.22 0.003% * 0.0685% (0.22 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLN 49 20.04 +/- 2.22 0.001% * 0.2463% (0.79 0.02 0.02) = 0.000% HB VAL 38 - HA ASN 12 11.89 +/- 0.37 0.013% * 0.0107% (0.03 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ASN 12 14.48 +/- 0.65 0.004% * 0.0273% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ASN 12 17.13 +/- 0.40 0.001% * 0.0136% (0.04 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASN 12 16.91 +/- 0.46 0.002% * 0.0107% (0.03 0.02 0.02) = 0.000% QG MET 96 - HA ASN 12 23.68 +/- 1.71 0.000% * 0.0609% (0.20 0.02 0.02) = 0.000% HB2 GLN 56 - HA ASN 12 17.66 +/- 0.94 0.001% * 0.0120% (0.04 0.02 0.02) = 0.000% HB VAL 97 - HA ASN 12 25.35 +/- 2.39 0.000% * 0.0603% (0.19 0.02 0.02) = 0.000% QB LYS+ 99 - HA ASN 12 24.79 +/- 3.37 0.000% * 0.0487% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HA ASN 12 53.52 +/-13.82 0.000% * 0.0528% (0.17 0.02 0.02) = 0.000% HB VAL 114 - HA GLN 49 54.98 +/-10.90 0.000% * 0.2668% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (2.22, 4.80, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.966, support = 6.7, residual support = 182.6: O T HG2 GLN 49 - HA GLN 49 2.58 +/- 0.32 99.895% * 98.9067% (0.97 6.70 182.58) = 100.000% kept HG2 MET 46 - HA GLN 49 10.12 +/- 0.68 0.033% * 0.2186% (0.72 0.02 0.02) = 0.000% QG GLU- 94 - HA GLN 49 13.13 +/- 1.42 0.010% * 0.2700% (0.88 0.02 0.02) = 0.000% HG2 MET 46 - HA ASN 12 10.30 +/- 0.38 0.032% * 0.0433% (0.14 0.02 0.02) = 0.000% T HG2 GLN 49 - HA ASN 12 11.29 +/- 0.56 0.022% * 0.0584% (0.19 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLN 49 16.11 +/- 0.27 0.002% * 0.1238% (0.41 0.02 0.02) = 0.000% HG2 PRO 23 - HA GLN 49 18.18 +/- 0.23 0.001% * 0.2515% (0.82 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ASN 12 15.14 +/- 0.37 0.003% * 0.0245% (0.08 0.02 0.02) = 0.000% QG GLU- 94 - HA ASN 12 20.73 +/- 0.89 0.000% * 0.0534% (0.17 0.02 0.02) = 0.000% HG2 PRO 23 - HA ASN 12 24.62 +/- 0.24 0.000% * 0.0498% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.40, 4.40, 54.49 ppm): 1 diagonal assignment: * HA GLN 56 - HA GLN 56 (0.84) kept Peak 680 (2.31, 4.40, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.08, residual support = 218.0: O T HG2 GLN 56 - HA GLN 56 2.43 +/- 0.25 100.000% *100.0000% (0.83 7.08 218.01) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.92, 1.92, 28.93 ppm): 1 diagonal assignment: * HB3 GLN 56 - HB3 GLN 56 (0.92) kept Peak 682 (2.06, 2.06, 28.93 ppm): 1 diagonal assignment: * HB2 GLN 56 - HB2 GLN 56 (0.92) kept Peak 684 (2.07, 1.92, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.787, support = 5.66, residual support = 218.0: O T HB2 GLN 56 - HB3 GLN 56 1.75 +/- 0.00 86.803% * 67.5035% (0.82 5.57 218.01) = 93.349% kept O T HG3 GLN 56 - HB3 GLN 56 2.40 +/- 0.06 13.195% * 31.6392% (0.31 6.87 218.01) = 6.651% kept HG3 GLN 49 - HB3 GLN 56 10.46 +/- 0.68 0.002% * 0.0417% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 56 18.73 +/- 0.34 0.000% * 0.2494% (0.85 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 56 22.25 +/- 0.47 0.000% * 0.2494% (0.85 0.02 0.02) = 0.000% HB2 LEU 28 - HB3 GLN 56 19.08 +/- 0.40 0.000% * 0.0674% (0.23 0.02 0.02) = 0.000% HB VAL 43 - HB3 GLN 56 24.65 +/- 1.06 0.000% * 0.2494% (0.85 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 685 (1.92, 2.06, 28.93 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 5.57, residual support = 218.0: O T HB3 GLN 56 - HB2 GLN 56 1.75 +/- 0.00 100.000% * 98.6025% (0.91 5.57 218.01) = 100.000% kept HB2 LEU 71 - HB2 GLN 56 15.79 +/- 0.75 0.000% * 0.1218% (0.31 0.02 0.02) = 0.000% QB GLU- 94 - HB2 GLN 56 19.69 +/- 1.59 0.000% * 0.3446% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLN 56 21.27 +/- 0.75 0.000% * 0.3202% (0.82 0.02 0.02) = 0.000% HB3 GLU- 19 - HB2 GLN 56 21.43 +/- 1.03 0.000% * 0.2310% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB2 GLN 56 25.25 +/- 0.45 0.000% * 0.2453% (0.63 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 GLN 56 21.29 +/- 1.06 0.000% * 0.0795% (0.20 0.02 0.02) = 0.000% QB GLU- 101 - HB2 GLN 56 32.95 +/- 3.07 0.000% * 0.0551% (0.14 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.30, 2.06, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 5.82, residual support = 218.0: O HG2 GLN 56 - HB2 GLN 56 2.62 +/- 0.08 100.000% * 99.9518% (0.88 5.82 218.01) = 100.000% kept HG2 GLU- 19 - HB2 GLN 56 21.52 +/- 0.71 0.000% * 0.0482% (0.12 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.30, 1.92, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.76, residual support = 218.0: O T HG2 GLN 56 - HB3 GLN 56 3.03 +/- 0.02 99.999% * 99.9585% (0.88 6.76 218.01) = 100.000% kept HG2 GLU- 19 - HB3 GLN 56 20.39 +/- 0.78 0.001% * 0.0415% (0.12 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 688 (4.40, 1.92, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 6.94, residual support = 218.0: O T HA GLN 56 - HB3 GLN 56 3.03 +/- 0.06 97.292% * 98.4880% (0.91 6.95 218.01) = 99.998% kept HA LYS+ 58 - HB3 GLN 56 5.64 +/- 0.38 2.609% * 0.0714% (0.23 0.02 0.02) = 0.002% HA1 GLY 59 - HB3 GLN 56 9.71 +/- 0.42 0.095% * 0.2805% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HB3 GLN 56 17.57 +/- 0.75 0.003% * 0.2078% (0.66 0.02 0.02) = 0.000% HA ASP- 30 - HB3 GLN 56 24.41 +/- 0.34 0.000% * 0.1851% (0.59 0.02 0.02) = 0.000% HB THR 42 - HB3 GLN 56 27.55 +/- 0.42 0.000% * 0.2187% (0.70 0.02 0.02) = 0.000% HA SER 103 - HB3 GLN 56 40.57 +/- 4.26 0.000% * 0.1393% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HB3 GLN 56 49.53 +/- 7.57 0.000% * 0.1283% (0.41 0.02 0.02) = 0.000% HA SER 113 - HB3 GLN 56 60.19 +/-12.62 0.000% * 0.1736% (0.56 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 GLN 56 54.32 +/- 9.73 0.000% * 0.1074% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.40, 2.06, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 5.99, residual support = 218.0: O T HA GLN 56 - HB2 GLN 56 2.50 +/- 0.07 98.941% * 98.2500% (0.91 5.99 218.01) = 99.999% kept HA LYS+ 58 - HB2 GLN 56 5.45 +/- 0.27 1.014% * 0.0826% (0.23 0.02 0.02) = 0.001% HA1 GLY 59 - HB2 GLN 56 9.10 +/- 0.24 0.044% * 0.3246% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HB2 GLN 56 18.27 +/- 1.02 0.001% * 0.2405% (0.66 0.02 0.02) = 0.000% HA ASP- 30 - HB2 GLN 56 24.96 +/- 0.34 0.000% * 0.2143% (0.59 0.02 0.02) = 0.000% HB THR 42 - HB2 GLN 56 27.49 +/- 0.47 0.000% * 0.2531% (0.70 0.02 0.02) = 0.000% HA SER 103 - HB2 GLN 56 40.79 +/- 4.29 0.000% * 0.1612% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HB2 GLN 56 49.93 +/- 7.47 0.000% * 0.1485% (0.41 0.02 0.02) = 0.000% HA SER 113 - HB2 GLN 56 60.79 +/-12.37 0.000% * 0.2009% (0.56 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 GLN 56 54.83 +/- 9.54 0.000% * 0.1243% (0.34 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.09, 2.09, 34.43 ppm): 1 diagonal assignment: * HG3 GLN 56 - HG3 GLN 56 (0.92) kept Peak 692 (2.31, 2.31, 34.43 ppm): 1 diagonal assignment: * HG2 GLN 56 - HG2 GLN 56 (0.92) kept Peak 693 (2.09, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 6.75, residual support = 218.0: O T HG3 GLN 56 - HG2 GLN 56 1.75 +/- 0.00 100.000% * 99.3960% (0.92 6.75 218.01) = 100.000% kept HB2 LEU 28 - HG2 GLN 56 21.37 +/- 0.90 0.000% * 0.2964% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 56 20.95 +/- 0.84 0.000% * 0.0402% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 34 - HG2 GLN 56 23.77 +/- 0.69 0.000% * 0.0826% (0.26 0.02 0.02) = 0.000% HB VAL 43 - HG2 GLN 56 26.41 +/- 0.87 0.000% * 0.1446% (0.45 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 56 23.63 +/- 0.70 0.000% * 0.0402% (0.13 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.92, 2.31, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.76, residual support = 218.0: O T HB3 GLN 56 - HG2 GLN 56 3.03 +/- 0.02 99.994% * 98.9354% (0.92 6.76 218.01) = 100.000% kept HB2 LEU 71 - HG2 GLN 56 17.77 +/- 1.12 0.003% * 0.1315% (0.41 0.02 0.02) = 0.000% QB GLU- 94 - HG2 GLN 56 21.64 +/- 1.56 0.001% * 0.2630% (0.83 0.02 0.02) = 0.000% HB3 GLU- 19 - HG2 GLN 56 21.48 +/- 1.01 0.001% * 0.2241% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG2 GLN 56 23.47 +/- 1.15 0.001% * 0.2348% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 GLN 56 26.80 +/- 0.85 0.000% * 0.1660% (0.52 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLN 56 22.56 +/- 1.21 0.001% * 0.0452% (0.14 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 695 (1.92, 2.09, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.87, residual support = 218.0: O T HB3 GLN 56 - HG3 GLN 56 2.40 +/- 0.06 99.998% * 98.9513% (0.92 6.87 218.01) = 100.000% kept HB2 LEU 71 - HG3 GLN 56 17.06 +/- 0.98 0.001% * 0.1295% (0.41 0.02 0.02) = 0.000% HB3 GLU- 19 - HG3 GLN 56 20.64 +/- 1.04 0.000% * 0.2208% (0.71 0.02 0.02) = 0.000% QB GLU- 94 - HG3 GLN 56 21.91 +/- 1.59 0.000% * 0.2591% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 GLN 56 22.97 +/- 0.97 0.000% * 0.2313% (0.74 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLN 56 21.20 +/- 1.14 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 GLN 56 26.43 +/- 0.79 0.000% * 0.1635% (0.52 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 6.75, residual support = 218.0: O T HG2 GLN 56 - HG3 GLN 56 1.75 +/- 0.00 100.000% *100.0000% (0.91 6.75 218.01) = 100.000% kept Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 697 (4.40, 2.09, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 6.81, residual support = 218.0: O T HA GLN 56 - HG3 GLN 56 3.28 +/- 0.15 98.559% * 98.4589% (0.92 6.81 218.01) = 99.999% kept HA LYS+ 58 - HG3 GLN 56 7.74 +/- 0.66 1.374% * 0.0727% (0.23 0.02 0.02) = 0.001% HA1 GLY 59 - HG3 GLN 56 11.71 +/- 0.60 0.063% * 0.2859% (0.91 0.02 0.02) = 0.000% HA ASP- 70 - HG3 GLN 56 19.40 +/- 1.14 0.003% * 0.2118% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HG3 GLN 56 26.18 +/- 0.74 0.000% * 0.1887% (0.60 0.02 0.02) = 0.000% HB THR 42 - HG3 GLN 56 29.20 +/- 0.77 0.000% * 0.2229% (0.71 0.02 0.02) = 0.000% HA SER 103 - HG3 GLN 56 42.36 +/- 4.78 0.000% * 0.1420% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HG3 GLN 56 51.07 +/- 8.08 0.000% * 0.1308% (0.41 0.02 0.02) = 0.000% HA SER 113 - HG3 GLN 56 61.44 +/-13.20 0.000% * 0.1769% (0.56 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 GLN 56 55.71 +/-10.28 0.000% * 0.1095% (0.35 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 698 (4.40, 2.31, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 7.08, residual support = 218.0: O T HA GLN 56 - HG2 GLN 56 2.43 +/- 0.25 98.363% * 98.5158% (0.92 7.08 218.01) = 99.999% kept HA LYS+ 58 - HG2 GLN 56 7.73 +/- 0.90 1.609% * 0.0700% (0.23 0.02 0.02) = 0.001% HA1 GLY 59 - HG2 GLN 56 11.28 +/- 0.79 0.028% * 0.2753% (0.91 0.02 0.02) = 0.000% HA ASP- 70 - HG2 GLN 56 20.28 +/- 1.30 0.001% * 0.2040% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HG2 GLN 56 26.62 +/- 0.82 0.000% * 0.1817% (0.60 0.02 0.02) = 0.000% HB THR 42 - HG2 GLN 56 28.98 +/- 0.83 0.000% * 0.2147% (0.71 0.02 0.02) = 0.000% HA SER 103 - HG2 GLN 56 42.48 +/- 4.83 0.000% * 0.1367% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HG2 GLN 56 51.31 +/- 8.05 0.000% * 0.1259% (0.41 0.02 0.02) = 0.000% HA SER 113 - HG2 GLN 56 61.84 +/-13.05 0.000% * 0.1704% (0.56 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 GLN 56 56.02 +/-10.19 0.000% * 0.1054% (0.35 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 699 (4.83, 4.83, 54.49 ppm): 2 diagonal assignments: * HA ASN 12 - HA ASN 12 (0.99) kept HA GLN 49 - HA GLN 49 (0.04) kept Peak 700 (2.82, 4.83, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 4.53, residual support = 158.9: O T HB3 ASN 12 - HA ASN 12 2.69 +/- 0.24 99.985% * 99.9126% (0.99 4.53 158.90) = 100.000% kept T HB3 ASN 12 - HA GLN 49 11.74 +/- 0.65 0.015% * 0.0874% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (3.08, 4.83, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 4.5, residual support = 158.9: O T HB2 ASN 12 - HA ASN 12 2.46 +/- 0.06 99.726% * 98.4150% (0.99 4.50 158.90) = 100.000% kept T HD2 ARG+ 47 - HA GLN 49 8.22 +/- 0.89 0.220% * 0.0800% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA ASN 12 10.41 +/- 1.02 0.021% * 0.4041% (0.91 0.02 0.02) = 0.000% HB2 PHE 91 - HA GLN 49 9.91 +/- 0.41 0.025% * 0.0820% (0.18 0.02 0.02) = 0.000% HB2 PHE 91 - HA ASN 12 14.43 +/- 0.91 0.003% * 0.4141% (0.93 0.02 0.02) = 0.000% T HB2 ASN 12 - HA GLN 49 13.09 +/- 0.24 0.004% * 0.0866% (0.20 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASN 12 20.35 +/- 0.52 0.000% * 0.2832% (0.64 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA GLN 49 17.32 +/- 0.43 0.001% * 0.0560% (0.13 0.02 0.02) = 0.000% T HB2 TYR 107 - HA ASN 12 39.60 +/-10.29 0.000% * 0.1493% (0.34 0.02 0.02) = 0.000% T HB2 TYR 107 - HA GLN 49 39.65 +/- 7.00 0.000% * 0.0296% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 702 (2.82, 2.82, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 12 - HB3 ASN 12 (0.89) kept Peak 706 (4.34, 4.34, 56.43 ppm): 3 diagonal assignments: * HA ASN 29 - HA ASN 29 (0.76) kept HA ASP- 75 - HA ASP- 75 (0.22) kept HA ASP- 55 - HA ASP- 55 (0.07) kept Peak 707 (2.61, 4.34, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.7, support = 3.55, residual support = 81.1: O T QB ASN 29 - HA ASN 29 2.41 +/- 0.15 58.103% * 60.6586% (0.78 3.69 89.13) = 85.389% kept O T HB3 ASP- 75 - HA ASP- 75 2.62 +/- 0.18 36.171% * 15.0465% (0.24 3.04 38.08) = 13.186% kept HB3 ASP- 6 - HA ASP- 75 4.12 +/- 0.30 2.708% * 21.6375% (0.28 3.68 23.45) = 1.420% HE3 LYS+ 32 - HA ASN 29 4.51 +/- 0.23 1.493% * 0.0915% (0.22 0.02 9.03) = 0.003% HB3 TYR 5 - HA ASP- 75 4.54 +/- 0.33 1.428% * 0.0488% (0.12 0.02 64.79) = 0.002% HB3 ASP- 93 - HA ASN 29 8.43 +/- 1.35 0.059% * 0.1862% (0.44 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASN 29 13.45 +/- 2.85 0.006% * 0.3282% (0.78 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 55 9.44 +/- 0.37 0.017% * 0.0354% (0.08 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASN 29 13.04 +/- 0.33 0.002% * 0.1122% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASN 29 15.19 +/- 0.28 0.001% * 0.2128% (0.51 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASN 29 14.21 +/- 0.18 0.001% * 0.1352% (0.32 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 13.83 +/- 0.12 0.002% * 0.0768% (0.18 0.02 0.02) = 0.000% QB MET 102 - HA ASN 29 16.85 +/- 2.81 0.001% * 0.1015% (0.24 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 55 13.62 +/- 0.34 0.002% * 0.0543% (0.13 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASN 29 19.34 +/- 0.19 0.000% * 0.3260% (0.78 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 16.60 +/- 0.34 0.001% * 0.1187% (0.28 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 75 13.84 +/- 0.38 0.002% * 0.0405% (0.10 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASN 29 19.42 +/- 0.53 0.000% * 0.2747% (0.65 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASP- 55 15.08 +/- 0.27 0.001% * 0.0457% (0.11 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 55 16.40 +/- 0.32 0.001% * 0.0225% (0.05 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 75 17.77 +/- 0.63 0.000% * 0.0330% (0.08 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 22.61 +/- 1.35 0.000% * 0.0672% (0.16 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 26.99 +/- 3.77 0.000% * 0.1184% (0.28 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 55 22.07 +/- 0.26 0.000% * 0.0547% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 55 20.16 +/- 0.60 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 55 23.40 +/- 1.25 0.000% * 0.0310% (0.07 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 55 21.19 +/- 0.15 0.000% * 0.0187% (0.04 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 55 31.44 +/- 3.38 0.000% * 0.0546% (0.13 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 75 30.20 +/- 4.03 0.000% * 0.0366% (0.09 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 55 35.25 +/- 3.62 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.61, 2.61, 37.98 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.94) kept Peak 709 (4.34, 2.61, 37.98 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 3.69, residual support = 89.1: O T HA ASN 29 - QB ASN 29 2.41 +/- 0.15 98.190% * 97.4475% (0.94 3.69 89.13) = 99.993% kept HA ALA 65 - QB ASN 29 4.99 +/- 0.33 1.527% * 0.3871% (0.69 0.02 36.67) = 0.006% HA SER 95 - QB ASN 29 6.98 +/- 0.69 0.190% * 0.2595% (0.46 0.02 0.76) = 0.001% HA LYS+ 66 - QB ASN 29 8.26 +/- 0.36 0.071% * 0.5331% (0.95 0.02 0.02) = 0.000% HB2 SER 67 - QB ASN 29 10.43 +/- 0.45 0.017% * 0.2390% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - QB ASN 29 13.86 +/- 0.36 0.003% * 0.5284% (0.94 0.02 0.02) = 0.000% T HA ASP- 75 - QB ASN 29 16.60 +/- 0.34 0.001% * 0.3662% (0.65 0.02 0.02) = 0.000% T HA ASP- 55 - QB ASN 29 22.07 +/- 0.26 0.000% * 0.2390% (0.43 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.69, 4.69, 53.52 ppm): 2 diagonal assignments: * HA ASN 88 - HA ASN 88 (0.79) kept HA ASP- 63 - HA ASP- 63 (0.11) kept Peak 711 (2.77, 2.77, 39.28 ppm): 1 diagonal assignment: * QB ASN 88 - QB ASN 88 (0.99) kept Peak 712 (4.68, 2.77, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.0, residual support = 51.5: O HA ASN 88 - QB ASN 88 2.34 +/- 0.06 99.846% * 96.3058% (0.41 4.00 51.49) = 100.000% kept HA ARG+ 47 - QB ASN 88 7.26 +/- 0.64 0.150% * 0.2318% (0.20 0.02 0.02) = 0.000% HA MET 18 - QB ASN 88 15.80 +/- 0.37 0.001% * 1.1713% (0.99 0.02 0.02) = 0.000% HA LEU 61 - QB ASN 88 14.49 +/- 0.56 0.002% * 0.4396% (0.37 0.02 0.02) = 0.000% HA SER 27 - QB ASN 88 18.86 +/- 0.42 0.000% * 1.0504% (0.89 0.02 0.02) = 0.000% HA ASP- 63 - QB ASN 88 16.84 +/- 0.51 0.001% * 0.3615% (0.31 0.02 0.02) = 0.000% HA SER 67 - QB ASN 88 21.27 +/- 0.50 0.000% * 0.4396% (0.37 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 713 (1.61, 1.61, 33.45 ppm): 2 diagonal assignments: * HB3 GLN 49 - HB3 GLN 49 (0.16) kept HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) kept Peak 714 (2.26, 2.26, 33.45 ppm): 1 diagonal assignment: * HB2 GLN 49 - HB2 GLN 49 (0.43) kept Peak 716 (2.26, 1.61, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.26, support = 5.31, residual support = 182.6: O T HB2 GLN 49 - HB3 GLN 49 1.75 +/- 0.00 99.461% * 98.2709% (0.26 5.31 182.58) = 99.999% kept HB VAL 84 - HB2 ARG+ 47 5.05 +/- 0.81 0.283% * 0.1620% (0.11 0.02 50.01) = 0.000% HB2 GLN 49 - HB2 ARG+ 47 6.88 +/- 1.27 0.061% * 0.1631% (0.11 0.02 0.02) = 0.000% HG2 MET 46 - HB2 ARG+ 47 5.07 +/- 0.37 0.188% * 0.0408% (0.03 0.02 74.24) = 0.000% HB VAL 84 - HB3 GLN 49 11.59 +/- 0.81 0.001% * 0.3674% (0.26 0.02 0.02) = 0.000% HG2 MET 46 - HB3 GLN 49 9.81 +/- 1.25 0.005% * 0.0924% (0.06 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 GLN 49 13.81 +/- 0.20 0.000% * 0.3578% (0.25 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 GLN 49 17.01 +/- 0.54 0.000% * 0.2692% (0.19 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 ARG+ 47 16.45 +/- 0.75 0.000% * 0.1577% (0.11 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 ARG+ 47 19.52 +/- 0.81 0.000% * 0.1187% (0.08 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 717 (2.04, 1.61, 33.45 ppm): 24 chemical-shift based assignments, quality = 0.261, support = 7.14, residual support = 182.6: O T HG3 GLN 49 - HB3 GLN 49 2.80 +/- 0.24 96.281% * 97.5577% (0.26 7.14 182.58) = 99.998% kept HG3 GLU- 60 - HB3 GLN 49 6.49 +/- 0.71 1.023% * 0.0760% (0.07 0.02 7.13) = 0.001% HG3 GLN 49 - HB2 ARG+ 47 7.44 +/- 0.89 0.355% * 0.1205% (0.11 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 ARG+ 47 6.32 +/- 0.67 1.082% * 0.0335% (0.03 0.02 0.30) = 0.000% HB ILE 79 - HB3 GLN 49 7.92 +/- 0.25 0.216% * 0.1657% (0.16 0.02 3.93) = 0.000% HG3 MET 46 - HB2 ARG+ 47 6.53 +/- 0.54 0.796% * 0.0186% (0.02 0.02 74.24) = 0.000% QB MET 18 - HB3 GLN 49 11.62 +/- 0.39 0.023% * 0.2088% (0.20 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 GLN 49 10.78 +/- 1.12 0.032% * 0.0932% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 49 11.06 +/- 0.58 0.033% * 0.0843% (0.08 0.02 0.02) = 0.000% HG3 MET 46 - HB3 GLN 49 11.29 +/- 1.49 0.051% * 0.0422% (0.04 0.02 0.02) = 0.000% HB ILE 79 - HB2 ARG+ 47 11.31 +/- 0.78 0.026% * 0.0731% (0.07 0.02 0.02) = 0.000% QB MET 18 - HB2 ARG+ 47 12.84 +/- 0.63 0.012% * 0.0921% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ARG+ 47 11.38 +/- 0.75 0.026% * 0.0372% (0.04 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 49 13.44 +/- 0.82 0.010% * 0.0843% (0.08 0.02 0.02) = 0.000% HB VAL 38 - HB2 ARG+ 47 11.85 +/- 0.55 0.018% * 0.0372% (0.04 0.02 0.02) = 0.000% QG MET 96 - HB2 ARG+ 47 15.77 +/- 1.70 0.004% * 0.1140% (0.11 0.02 0.02) = 0.000% HB VAL 97 - HB2 ARG+ 47 16.57 +/- 2.38 0.004% * 0.1080% (0.10 0.02 0.02) = 0.000% QG MET 96 - HB3 GLN 49 18.39 +/- 1.19 0.002% * 0.2585% (0.25 0.02 0.02) = 0.000% HB VAL 97 - HB3 GLN 49 19.83 +/- 2.21 0.001% * 0.2450% (0.23 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 ARG+ 47 17.86 +/- 3.08 0.003% * 0.0731% (0.07 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLN 49 21.42 +/- 2.59 0.001% * 0.1657% (0.16 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 ARG+ 47 17.16 +/- 0.94 0.002% * 0.0411% (0.04 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLN 49 55.22 +/-11.44 0.000% * 0.1877% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HB2 ARG+ 47 52.48 +/-10.20 0.000% * 0.0827% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.04, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.429, support = 5.4, residual support = 182.6: O HG3 GLN 49 - HB2 GLN 49 2.71 +/- 0.30 98.943% * 97.9152% (0.43 5.40 182.58) = 99.999% kept HG3 GLU- 60 - HB2 GLN 49 6.72 +/- 0.64 0.708% * 0.0906% (0.11 0.02 7.13) = 0.001% HB ILE 79 - HB2 GLN 49 7.66 +/- 0.16 0.230% * 0.2057% (0.24 0.02 3.93) = 0.000% QB MET 18 - HB2 GLN 49 11.32 +/- 0.28 0.023% * 0.2638% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 GLN 49 10.82 +/- 0.79 0.028% * 0.1364% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 GLN 49 11.00 +/- 0.38 0.027% * 0.1239% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HB2 GLN 49 11.21 +/- 0.97 0.027% * 0.0492% (0.06 0.02 0.02) = 0.000% HB VAL 38 - HB2 GLN 49 13.20 +/- 0.66 0.010% * 0.1239% (0.15 0.02 0.02) = 0.000% QG MET 96 - HB2 GLN 49 18.51 +/- 1.31 0.001% * 0.3354% (0.40 0.02 0.02) = 0.000% HB VAL 97 - HB2 GLN 49 19.97 +/- 2.27 0.001% * 0.3152% (0.37 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 GLN 49 21.47 +/- 2.53 0.001% * 0.2057% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HB2 GLN 49 55.13 +/-11.69 0.000% * 0.2350% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 720 (1.60, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.415, support = 5.31, residual support = 182.6: O T HB3 GLN 49 - HB2 GLN 49 1.75 +/- 0.00 99.893% * 98.0077% (0.41 5.31 182.58) = 100.000% kept HB3 LYS+ 58 - HB2 GLN 49 6.40 +/- 0.67 0.053% * 0.1314% (0.15 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 GLN 49 7.57 +/- 0.75 0.019% * 0.2318% (0.26 0.02 43.12) = 0.000% HG2 ARG+ 47 - HB2 GLN 49 7.40 +/- 0.79 0.022% * 0.1714% (0.19 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 GLN 49 8.33 +/- 0.67 0.010% * 0.1571% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 GLN 49 13.11 +/- 0.31 0.001% * 0.3747% (0.42 0.02 0.02) = 0.000% HB VAL 73 - HB2 GLN 49 11.51 +/- 0.26 0.001% * 0.1063% (0.12 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 GLN 49 18.25 +/- 0.83 0.000% * 0.3689% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 GLN 49 14.57 +/- 0.70 0.000% * 0.0953% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 GLN 49 16.21 +/- 0.54 0.000% * 0.0590% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 GLN 49 18.66 +/- 0.90 0.000% * 0.0953% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 GLN 49 51.54 +/-11.38 0.000% * 0.2011% (0.23 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 721 (2.04, 2.04, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 49 - HG3 GLN 49 (1.00) kept Peak 722 (2.22, 2.22, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 49 - HG2 GLN 49 (1.00) kept Peak 723 (4.65, 4.65, 54.81 ppm): 3 diagonal assignments: * HA ARG+ 47 - HA ARG+ 47 (0.75) kept HA ASP- 15 - HA ASP- 15 (0.18) kept HA MET 18 - HA MET 18 (0.03) kept Peak 725 (1.35, 4.65, 54.81 ppm): 36 chemical-shift based assignments, quality = 0.74, support = 6.93, residual support = 200.8: O HG3 ARG+ 47 - HA ARG+ 47 2.96 +/- 0.33 94.594% * 96.9598% (0.74 6.93 200.85) = 99.997% kept HB3 LEU 28 - HA ARG+ 47 7.89 +/- 0.87 0.350% * 0.2533% (0.67 0.02 0.02) = 0.001% QG2 THR 10 - HA ASP- 15 5.76 +/- 0.25 2.224% * 0.0298% (0.08 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA MET 18 6.63 +/- 0.12 0.884% * 0.0501% (0.13 0.02 8.81) = 0.000% HB3 LEU 35 - HA ARG+ 47 7.99 +/- 0.22 0.287% * 0.1486% (0.39 0.02 0.02) = 0.000% HG LEU 28 - HA ARG+ 47 8.67 +/- 1.33 0.293% * 0.1161% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 47 9.43 +/- 0.28 0.105% * 0.0781% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA MET 18 6.80 +/- 0.19 0.763% * 0.0098% (0.03 0.02 8.81) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.05 +/- 0.32 0.025% * 0.1861% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 18 7.97 +/- 0.16 0.288% * 0.0154% (0.04 0.02 1.65) = 0.000% HB3 LEU 7 - HA MET 18 10.18 +/- 0.17 0.065% * 0.0485% (0.13 0.02 0.02) = 0.000% HB3 LEU 7 - HA ARG+ 47 13.50 +/- 0.28 0.012% * 0.2450% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ARG+ 47 14.58 +/- 0.25 0.008% * 0.2533% (0.67 0.02 0.02) = 0.000% HB3 LEU 35 - HA MET 18 11.58 +/- 0.48 0.032% * 0.0294% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 15 14.47 +/- 0.25 0.008% * 0.0968% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ARG+ 47 14.13 +/- 0.37 0.009% * 0.0629% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA ASP- 15 15.80 +/- 0.61 0.005% * 0.1070% (0.28 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 15 14.42 +/- 0.66 0.009% * 0.0568% (0.15 0.02 0.02) = 0.000% HB3 LEU 7 - HA ASP- 15 15.69 +/- 0.40 0.005% * 0.0936% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ARG+ 47 14.44 +/- 0.27 0.008% * 0.0495% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 15 14.43 +/- 0.20 0.008% * 0.0189% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 18.56 +/- 0.53 0.002% * 0.0711% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA MET 18 18.04 +/- 0.38 0.002% * 0.0554% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 15 39.47 +/-12.14 0.001% * 0.1070% (0.28 0.02 0.02) = 0.000% HB3 LEU 28 - HA MET 18 18.62 +/- 0.53 0.002% * 0.0501% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.85 +/- 0.24 0.002% * 0.0368% (0.10 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 15 21.40 +/- 0.80 0.001% * 0.0968% (0.26 0.02 0.02) = 0.000% QG LYS+ 109 - HA ARG+ 47 35.49 +/- 7.27 0.000% * 0.2800% (0.74 0.02 0.02) = 0.000% HG LEU 28 - HA MET 18 18.40 +/- 0.54 0.002% * 0.0230% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 15 18.87 +/- 0.50 0.002% * 0.0240% (0.06 0.02 0.02) = 0.000% HG LEU 28 - HA ASP- 15 21.37 +/- 0.95 0.001% * 0.0444% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA MET 18 17.59 +/- 0.33 0.002% * 0.0124% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HA MET 18 36.17 +/-11.77 0.000% * 0.0554% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 15 62.11 +/-17.38 0.000% * 0.0568% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HA ARG+ 47 61.28 +/-12.05 0.000% * 0.1486% (0.39 0.02 0.02) = 0.000% QG LYS+ 120 - HA MET 18 58.91 +/-17.46 0.000% * 0.0294% (0.08 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.50, 4.65, 54.81 ppm): 21 chemical-shift based assignments, quality = 0.745, support = 6.93, residual support = 200.8: O T HB3 ARG+ 47 - HA ARG+ 47 2.95 +/- 0.08 95.716% * 97.9813% (0.74 6.93 200.85) = 99.996% kept QD LYS+ 32 - HA ARG+ 47 6.35 +/- 0.56 1.129% * 0.1380% (0.36 0.02 0.02) = 0.002% HG12 ILE 9 - HA MET 18 5.32 +/- 0.32 2.999% * 0.0518% (0.14 0.02 33.04) = 0.002% QG LYS+ 33 - HA ARG+ 47 12.12 +/- 0.55 0.020% * 0.2810% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.05 +/- 0.32 0.021% * 0.2537% (0.67 0.02 0.02) = 0.000% HG12 ILE 9 - HA ARG+ 47 13.97 +/- 0.40 0.009% * 0.2617% (0.69 0.02 0.02) = 0.000% HG12 ILE 9 - HA ASP- 15 12.64 +/- 0.26 0.016% * 0.1000% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA MET 18 10.95 +/- 0.51 0.038% * 0.0318% (0.08 0.02 0.02) = 0.000% T HB3 ARG+ 47 - HA ASP- 15 14.10 +/- 0.45 0.008% * 0.1081% (0.28 0.02 0.02) = 0.000% QD LYS+ 21 - HA MET 18 11.84 +/- 0.32 0.023% * 0.0156% (0.04 0.02 0.02) = 0.000% QG LYS+ 33 - HA MET 18 15.61 +/- 0.59 0.005% * 0.0556% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA MET 18 16.32 +/- 0.46 0.003% * 0.0560% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ARG+ 47 19.93 +/- 0.29 0.001% * 0.1605% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 18.56 +/- 0.53 0.002% * 0.0969% (0.26 0.02 0.02) = 0.000% QG LYS+ 33 - HA ASP- 15 19.99 +/- 0.29 0.001% * 0.1074% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.85 +/- 0.24 0.002% * 0.0502% (0.13 0.02 0.02) = 0.000% QD LYS+ 21 - HA ARG+ 47 19.61 +/- 0.26 0.001% * 0.0788% (0.21 0.02 0.02) = 0.000% QD LYS+ 32 - HA MET 18 16.72 +/- 0.44 0.003% * 0.0273% (0.07 0.02 0.02) = 0.000% QD LYS+ 32 - HA ASP- 15 18.73 +/- 0.47 0.001% * 0.0527% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ASP- 15 20.18 +/- 0.53 0.001% * 0.0613% (0.16 0.02 0.02) = 0.000% QD LYS+ 21 - HA ASP- 15 20.26 +/- 0.27 0.001% * 0.0301% (0.08 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.60, 4.65, 54.81 ppm): 39 chemical-shift based assignments, quality = 0.28, support = 6.93, residual support = 200.8: O T HG2 ARG+ 47 - HA ARG+ 47 2.35 +/- 0.49 99.499% * 93.3642% (0.28 6.93 200.85) = 99.997% kept HB3 GLN 49 - HA ARG+ 47 7.37 +/- 0.84 0.389% * 0.6630% (0.69 0.02 0.02) = 0.003% QD LYS+ 66 - HA ARG+ 47 12.92 +/- 0.50 0.011% * 0.6794% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.05 +/- 0.32 0.012% * 0.2400% (0.25 0.02 0.02) = 0.000% HB3 LEU 37 - HA ARG+ 47 15.08 +/- 0.63 0.004% * 0.7119% (0.74 0.02 0.02) = 0.000% HB2 LEU 57 - HA ARG+ 47 13.78 +/- 0.66 0.006% * 0.3779% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ARG+ 47 12.67 +/- 0.72 0.011% * 0.1421% (0.15 0.02 0.02) = 0.000% HB3 GLN 49 - HA ASP- 15 13.75 +/- 0.56 0.006% * 0.2533% (0.26 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ARG+ 47 13.56 +/- 0.49 0.006% * 0.2450% (0.25 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 47 14.10 +/- 0.28 0.005% * 0.2450% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ARG+ 47 14.16 +/- 0.52 0.005% * 0.2217% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ARG+ 47 13.51 +/- 0.59 0.007% * 0.1421% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HA MET 18 14.06 +/- 0.43 0.004% * 0.1409% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ARG+ 47 14.18 +/- 0.43 0.005% * 0.1108% (0.12 0.02 0.02) = 0.000% HB3 GLN 49 - HA MET 18 14.88 +/- 0.43 0.004% * 0.1312% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASP- 15 18.04 +/- 0.37 0.001% * 0.2720% (0.28 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASP- 15 16.98 +/- 0.65 0.002% * 0.1444% (0.15 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HA ASP- 15 16.62 +/- 0.49 0.002% * 0.1030% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA MET 18 13.91 +/- 0.29 0.005% * 0.0281% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA MET 18 13.55 +/- 0.31 0.006% * 0.0219% (0.02 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ASP- 15 18.01 +/- 0.97 0.001% * 0.0936% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 18.56 +/- 0.53 0.001% * 0.0917% (0.10 0.02 0.02) = 0.000% QD LYS+ 58 - HA MET 18 16.93 +/- 0.35 0.002% * 0.0485% (0.05 0.02 0.02) = 0.000% HB VAL 73 - HA MET 18 17.11 +/- 0.21 0.002% * 0.0485% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA MET 18 15.37 +/- 0.55 0.002% * 0.0281% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.85 +/- 0.24 0.001% * 0.0475% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - HA MET 18 21.43 +/- 0.29 0.000% * 0.1345% (0.14 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASP- 15 24.31 +/- 0.50 0.000% * 0.2596% (0.27 0.02 0.02) = 0.000% HB2 LEU 57 - HA MET 18 19.63 +/- 0.35 0.001% * 0.0748% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA MET 18 18.79 +/- 0.27 0.001% * 0.0533% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASP- 15 19.80 +/- 0.40 0.001% * 0.0543% (0.06 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 15 21.94 +/- 0.43 0.000% * 0.0936% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA MET 18 19.15 +/- 1.16 0.001% * 0.0439% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ASP- 15 20.22 +/- 0.42 0.001% * 0.0423% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASP- 15 21.13 +/- 0.46 0.000% * 0.0543% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 15 23.65 +/- 0.82 0.000% * 0.0847% (0.09 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASP- 15 50.21 +/-15.08 0.000% * 0.1230% (0.13 0.02 0.02) = 0.000% QB ARG+ 115 - HA ARG+ 47 48.91 +/- 9.20 0.000% * 0.3220% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HA MET 18 46.84 +/-14.63 0.000% * 0.0637% (0.07 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.656, support = 6.3, residual support = 196.8: T HD3 ARG+ 47 - HA ARG+ 47 3.85 +/- 0.66 60.457% * 94.1339% (0.67 6.42 200.85) = 97.987% kept HB3 PHE 91 - HA ARG+ 47 5.13 +/- 1.49 26.263% * 4.3007% (0.45 0.43 3.22) = 1.945% HE2 LYS+ 32 - HA ARG+ 47 5.22 +/- 0.79 13.200% * 0.3016% (0.69 0.02 0.02) = 0.069% HB2 ASP- 52 - HA ARG+ 47 16.59 +/- 0.15 0.011% * 0.3239% (0.74 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HA ASP- 15 16.15 +/- 1.11 0.015% * 0.1120% (0.26 0.02 0.02) = 0.000% HB2 ASP- 52 - HA MET 18 15.52 +/- 0.46 0.017% * 0.0641% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - HA ARG+ 47 21.30 +/- 3.76 0.005% * 0.1850% (0.42 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ASP- 15 18.09 +/- 0.46 0.007% * 0.1237% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 15 19.27 +/- 0.73 0.005% * 0.1152% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA MET 18 17.81 +/- 0.47 0.007% * 0.0597% (0.14 0.02 0.02) = 0.000% HB3 PHE 91 - HA ASP- 15 18.83 +/- 1.05 0.005% * 0.0757% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA MET 18 19.10 +/- 0.91 0.005% * 0.0580% (0.13 0.02 0.02) = 0.000% HB3 PHE 91 - HA MET 18 21.80 +/- 1.34 0.002% * 0.0392% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HA ASP- 15 34.13 +/- 4.06 0.000% * 0.0707% (0.16 0.02 0.02) = 0.000% HB2 TYR 100 - HA MET 18 31.58 +/- 3.34 0.000% * 0.0366% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 729 (3.07, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 5.58, residual support = 200.7: T HD2 ARG+ 47 - HA ARG+ 47 3.98 +/- 0.71 77.491% * 97.8569% (0.73 5.58 200.85) = 99.905% kept HB2 PHE 91 - HA ARG+ 47 5.54 +/- 0.95 19.809% * 0.3451% (0.72 0.02 3.22) = 0.090% HB2 ASN 12 - HA ASP- 15 7.38 +/- 0.25 2.385% * 0.1141% (0.24 0.02 0.02) = 0.004% HB2 ASN 12 - HA ARG+ 47 11.47 +/- 0.15 0.166% * 0.2987% (0.62 0.02 0.02) = 0.001% HE2 LYS+ 34 - HA ARG+ 47 15.96 +/- 0.52 0.023% * 0.3383% (0.71 0.02 0.02) = 0.000% T HD2 ARG+ 47 - HA ASP- 15 15.60 +/- 0.99 0.028% * 0.1339% (0.28 0.02 0.02) = 0.000% HB2 ASN 12 - HA MET 18 14.55 +/- 0.15 0.040% * 0.0591% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA MET 18 15.10 +/- 0.75 0.035% * 0.0669% (0.14 0.02 0.02) = 0.000% HB2 PHE 91 - HA ASP- 15 19.65 +/- 0.93 0.006% * 0.1319% (0.28 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA MET 18 18.75 +/- 0.89 0.009% * 0.0694% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASP- 15 21.95 +/- 0.68 0.003% * 0.1293% (0.27 0.02 0.02) = 0.000% HB2 PHE 91 - HA MET 18 22.43 +/- 0.97 0.003% * 0.0683% (0.14 0.02 0.02) = 0.000% HB2 TYR 107 - HA ARG+ 47 35.27 +/- 7.13 0.000% * 0.2456% (0.51 0.02 0.02) = 0.000% HB2 TYR 107 - HA MET 18 37.98 +/-10.51 0.001% * 0.0486% (0.10 0.02 0.02) = 0.000% HB2 TYR 107 - HA ASP- 15 41.63 +/-11.06 0.000% * 0.0939% (0.20 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.07, 3.07, 43.81 ppm): 1 diagonal assignment: * HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept Peak 732 (3.00, 3.00, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept Peak 733 (1.35, 1.35, 27.31 ppm): 2 diagonal assignments: * HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept HG LEU 28 - HG LEU 28 (0.24) kept Peak 734 (1.58, 1.58, 27.31 ppm): 1 diagonal assignment: * HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept Peak 735 (1.50, 1.50, 33.13 ppm): 1 diagonal assignment: * HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept Peak 736 (1.64, 1.64, 33.13 ppm): 1 diagonal assignment: * HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept Peak 737 (3.34, 3.34, 51.57 ppm): 1 diagonal assignment: * HA ARG+ 74 - HA ARG+ 74 (0.75) kept Peak 738 (2.91, 3.34, 51.57 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 6.07, residual support = 203.5: T HD3 ARG+ 74 - HA ARG+ 74 3.03 +/- 0.58 99.817% * 98.2979% (0.73 6.07 203.53) = 100.000% kept HB2 ASP- 70 - HA ARG+ 74 9.76 +/- 0.28 0.137% * 0.2564% (0.58 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ARG+ 74 13.35 +/- 0.23 0.021% * 0.2564% (0.58 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ARG+ 74 14.13 +/- 0.26 0.016% * 0.2564% (0.58 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ARG+ 74 16.10 +/- 0.52 0.007% * 0.3238% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ARG+ 74 21.39 +/- 1.02 0.001% * 0.3174% (0.71 0.02 0.02) = 0.000% HB3 PHE 16 - HA ARG+ 74 23.92 +/- 0.37 0.001% * 0.2170% (0.49 0.02 0.02) = 0.000% HB3 TYR 100 - HA ARG+ 74 29.72 +/- 3.20 0.000% * 0.0747% (0.17 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.02, residual support = 203.5: O T HB2 ARG+ 74 - HA ARG+ 74 2.93 +/- 0.06 99.872% * 98.9595% (0.74 6.02 203.53) = 100.000% kept HB3 LYS+ 58 - HA ARG+ 74 10.71 +/- 0.32 0.043% * 0.2930% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 74 10.47 +/- 0.25 0.048% * 0.0746% (0.17 0.02 0.02) = 0.000% HG LEU 28 - HA ARG+ 74 12.02 +/- 0.85 0.023% * 0.1258% (0.28 0.02 0.02) = 0.000% QB ALA 65 - HA ARG+ 74 14.33 +/- 0.19 0.007% * 0.1898% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 14.55 +/- 0.29 0.007% * 0.0664% (0.15 0.02 0.02) = 0.000% QG LYS+ 119 - HA ARG+ 74 59.98 +/-16.45 0.000% * 0.2908% (0.65 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.15, 3.34, 51.57 ppm): 10 chemical-shift based assignments, quality = 0.655, support = 6.02, residual support = 203.5: O T HG2 ARG+ 74 - HA ARG+ 74 2.66 +/- 0.67 96.416% * 98.6179% (0.65 6.02 203.53) = 99.996% kept HB3 LEU 68 - HA ARG+ 74 5.26 +/- 0.30 3.501% * 0.1167% (0.23 0.02 0.02) = 0.004% QG2 THR 2 - HA ARG+ 74 10.43 +/- 0.25 0.056% * 0.0748% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 14.55 +/- 0.29 0.007% * 0.3052% (0.61 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ARG+ 74 12.97 +/- 0.45 0.014% * 0.1167% (0.23 0.02 0.02) = 0.000% HB3 LEU 57 - HA ARG+ 74 16.46 +/- 0.31 0.004% * 0.2445% (0.49 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 74 18.16 +/- 0.30 0.002% * 0.0841% (0.17 0.02 0.02) = 0.000% QG2 THR 42 - HA ARG+ 74 22.46 +/- 0.23 0.001% * 0.0583% (0.12 0.02 0.02) = 0.000% QG2 THR 111 - HA ARG+ 74 40.73 +/- 9.35 0.000% * 0.3157% (0.63 0.02 0.02) = 0.000% QG LYS+ 118 - HA ARG+ 74 58.61 +/-15.26 0.000% * 0.0662% (0.13 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 741 (0.94, 3.34, 51.57 ppm): 5 chemical-shift based assignments, quality = 0.74, support = 6.1, residual support = 203.5: O T HG3 ARG+ 74 - HA ARG+ 74 3.04 +/- 0.56 99.972% * 99.1551% (0.74 6.10 203.53) = 100.000% kept QG2 THR 10 - HA ARG+ 74 14.55 +/- 0.29 0.012% * 0.3121% (0.71 0.02 0.02) = 0.000% T HG LEU 57 - HA ARG+ 74 15.96 +/- 0.68 0.007% * 0.3201% (0.73 0.02 0.02) = 0.000% QD1 LEU 37 - HA ARG+ 74 18.35 +/- 0.55 0.003% * 0.1614% (0.37 0.02 0.02) = 0.000% QG2 VAL 43 - HA ARG+ 74 16.60 +/- 1.02 0.006% * 0.0512% (0.12 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 742 (0.37, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.74, support = 6.01, residual support = 203.5: O T HB3 ARG+ 74 - HA ARG+ 74 2.83 +/- 0.11 100.000% *100.0000% (0.74 6.01 203.53) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.91, 2.91, 42.84 ppm): 1 diagonal assignment: * HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept Peak 744 (3.32, 3.32, 42.84 ppm): 1 diagonal assignment: * HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept Peak 745 (2.91, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.43, support = 5.31, residual support = 203.5: O T HD3 ARG+ 74 - HD2 ARG+ 74 1.75 +/- 0.00 99.996% * 97.9847% (0.43 5.31 203.53) = 100.000% kept HB2 ASP- 70 - HD2 ARG+ 74 11.24 +/- 1.40 0.002% * 0.3307% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 58 - HD2 ARG+ 74 11.42 +/- 1.17 0.002% * 0.0499% (0.06 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 ARG+ 74 15.58 +/- 1.39 0.000% * 0.3307% (0.39 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 ARG+ 74 15.69 +/- 0.99 0.000% * 0.3199% (0.37 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 ARG+ 74 16.97 +/- 0.88 0.000% * 0.3307% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 ARG+ 74 24.29 +/- 1.47 0.000% * 0.3080% (0.36 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 ARG+ 74 25.61 +/- 0.85 0.000% * 0.2953% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 33 - HD2 ARG+ 74 23.10 +/- 1.41 0.000% * 0.0499% (0.06 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 746 (3.32, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 5.31, residual support = 203.5: O T HD2 ARG+ 74 - HD3 ARG+ 74 1.75 +/- 0.00 93.003% * 99.1878% (0.43 5.31 203.53) = 99.985% kept T HA ARG+ 74 - HD3 ARG+ 74 3.03 +/- 0.58 6.962% * 0.1968% (0.23 0.02 203.53) = 0.015% QB TYR 77 - HD3 ARG+ 74 6.74 +/- 0.60 0.035% * 0.3733% (0.43 0.02 39.45) = 0.000% HB2 HIS 80 - HD3 ARG+ 74 17.04 +/- 0.55 0.000% * 0.2420% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 749 (0.37, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 5.38, residual support = 203.5: O T HB3 ARG+ 74 - HD2 ARG+ 74 3.44 +/- 0.79 100.000% *100.0000% (0.42 5.38 203.53) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 3.32, 42.84 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 5.42, residual support = 203.5: O T HG3 ARG+ 74 - HD2 ARG+ 74 2.74 +/- 0.20 99.993% * 99.0500% (0.42 5.42 203.53) = 100.000% kept QG2 THR 10 - HD2 ARG+ 74 16.20 +/- 0.53 0.003% * 0.3510% (0.40 0.02 0.02) = 0.000% T HG LEU 57 - HD2 ARG+ 74 17.28 +/- 1.23 0.002% * 0.3599% (0.41 0.02 0.02) = 0.000% QD1 LEU 37 - HD2 ARG+ 74 20.68 +/- 0.72 0.001% * 0.1815% (0.21 0.02 0.02) = 0.000% QG2 VAL 43 - HD2 ARG+ 74 19.07 +/- 1.14 0.001% * 0.0575% (0.07 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 751 (1.16, 3.32, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 5.38, residual support = 203.5: O T HG2 ARG+ 74 - HD2 ARG+ 74 2.68 +/- 0.27 99.994% * 98.6379% (0.43 5.38 203.53) = 100.000% kept QG2 THR 10 - HD2 ARG+ 74 16.20 +/- 0.53 0.003% * 0.2884% (0.34 0.02 0.02) = 0.000% HB3 LEU 57 - HD2 ARG+ 74 17.66 +/- 0.91 0.002% * 0.3383% (0.40 0.02 0.02) = 0.000% T HG13 ILE 48 - HD2 ARG+ 74 17.69 +/- 1.20 0.002% * 0.0816% (0.10 0.02 0.02) = 0.000% QG2 THR 42 - HD2 ARG+ 74 24.89 +/- 0.76 0.000% * 0.1375% (0.16 0.02 0.02) = 0.000% QG2 THR 111 - HD2 ARG+ 74 42.47 +/- 9.77 0.000% * 0.3656% (0.43 0.02 0.02) = 0.000% QG LYS+ 118 - HD2 ARG+ 74 59.93 +/-16.18 0.000% * 0.1507% (0.18 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 752 (0.37, 2.91, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 203.5: O T HB3 ARG+ 74 - HD3 ARG+ 74 3.63 +/- 0.36 100.000% *100.0000% (0.42 6.00 203.53) = 100.000% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 753 (0.94, 2.91, 42.84 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 6.0, residual support = 203.5: O T HG3 ARG+ 74 - HD3 ARG+ 74 2.78 +/- 0.31 99.992% * 99.1412% (0.42 6.00 203.53) = 100.000% kept QG2 THR 10 - HD3 ARG+ 74 16.06 +/- 0.68 0.003% * 0.3173% (0.40 0.02 0.02) = 0.000% T HG LEU 57 - HD3 ARG+ 74 17.48 +/- 0.92 0.002% * 0.3254% (0.41 0.02 0.02) = 0.000% QD1 LEU 37 - HD3 ARG+ 74 20.24 +/- 0.74 0.001% * 0.1641% (0.21 0.02 0.02) = 0.000% QG2 VAL 43 - HD3 ARG+ 74 18.80 +/- 1.11 0.001% * 0.0520% (0.07 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.37, 0.37, 33.78 ppm): 1 diagonal assignment: * HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept Peak 755 (1.40, 1.40, 33.78 ppm): 1 diagonal assignment: * HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept Peak 756 (3.32, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 5.7, residual support = 203.5: O T HA ARG+ 74 - HB3 ARG+ 74 2.83 +/- 0.11 65.036% * 33.2782% (0.44 6.01 203.53) = 50.947% kept O T HD2 ARG+ 74 - HB3 ARG+ 74 3.44 +/- 0.79 31.418% * 66.3005% (0.99 5.38 203.53) = 49.033% kept QB TYR 77 - HB3 ARG+ 74 4.76 +/- 0.25 3.542% * 0.2420% (0.97 0.02 39.45) = 0.020% HB2 HIS 80 - HB3 ARG+ 74 14.40 +/- 0.35 0.004% * 0.1793% (0.72 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 757 (2.91, 0.37, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 203.5: O T HD3 ARG+ 74 - HB3 ARG+ 74 3.63 +/- 0.36 99.744% * 98.2779% (0.96 6.00 203.53) = 99.999% kept HB2 ASP- 70 - HB3 ARG+ 74 10.91 +/- 0.27 0.158% * 0.2594% (0.76 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ARG+ 74 13.68 +/- 0.63 0.043% * 0.3276% (0.96 0.02 0.02) = 0.000% HB2 ASP- 63 - HB3 ARG+ 74 13.92 +/- 0.44 0.036% * 0.2594% (0.76 0.02 0.02) = 0.000% HB2 ASP- 30 - HB3 ARG+ 74 16.13 +/- 0.30 0.015% * 0.2594% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ARG+ 74 23.28 +/- 1.01 0.002% * 0.3211% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 ARG+ 74 23.90 +/- 0.38 0.001% * 0.2196% (0.64 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ARG+ 74 31.28 +/- 3.08 0.000% * 0.0756% (0.22 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 758 (3.32, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 5.61, residual support = 203.5: O T HD2 ARG+ 74 - HB2 ARG+ 74 3.19 +/- 0.62 38.403% * 65.9757% (0.99 5.31 203.53) = 57.312% kept O T HA ARG+ 74 - HB2 ARG+ 74 2.93 +/- 0.06 56.125% * 33.5997% (0.44 6.02 203.53) = 42.658% kept QB TYR 77 - HB2 ARG+ 74 4.43 +/- 0.24 5.468% * 0.2439% (0.97 0.02 39.45) = 0.030% HB2 HIS 80 - HB2 ARG+ 74 14.59 +/- 0.30 0.004% * 0.1807% (0.72 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.95, 0.95, 26.66 ppm): 2 diagonal assignments: * HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept HG LEU 57 - HG LEU 57 (0.97) kept Peak 760 (1.16, 1.16, 26.66 ppm): 2 diagonal assignments: * HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept HG13 ILE 48 - HG13 ILE 48 (0.04) kept Peak 761 (2.91, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 203.5: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.78 +/- 0.31 99.922% * 96.2978% (0.96 6.00 203.53) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 10.92 +/- 0.51 0.035% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 12.04 +/- 0.56 0.020% * 0.2983% (0.89 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 14.99 +/- 0.63 0.005% * 0.2990% (0.90 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 14.99 +/- 0.53 0.005% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 15.04 +/- 0.77 0.005% * 0.2699% (0.81 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 17.48 +/- 0.92 0.002% * 0.3203% (0.96 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.85 +/- 0.49 0.002% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 18.60 +/- 0.77 0.001% * 0.2699% (0.81 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 20.22 +/- 0.55 0.001% * 0.2699% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 20.85 +/- 0.56 0.001% * 0.2346% (0.70 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 24.19 +/- 1.28 0.000% * 0.2904% (0.87 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 24.75 +/- 0.80 0.000% * 0.2898% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 25.42 +/- 0.74 0.000% * 0.2352% (0.70 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 30.65 +/- 2.90 0.000% * 0.0566% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 32.09 +/- 3.29 0.000% * 0.0567% (0.17 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.32, 0.95, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.839, support = 5.61, residual support = 203.5: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.74 +/- 0.20 59.715% * 62.0611% (0.97 5.42 203.53) = 71.665% kept O T HA ARG+ 74 - HG3 ARG+ 74 3.04 +/- 0.56 39.775% * 36.8356% (0.51 6.10 203.53) = 28.332% kept QB TYR 77 - HG3 ARG+ 74 6.45 +/- 0.26 0.346% * 0.2291% (0.97 0.02 39.45) = 0.002% HB2 HIS 80 - HG LEU 57 7.62 +/- 0.35 0.137% * 0.1482% (0.63 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 10.09 +/- 0.44 0.024% * 0.2285% (0.97 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 17.28 +/- 1.23 0.001% * 0.2285% (0.97 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 16.48 +/- 0.40 0.001% * 0.1485% (0.63 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 15.96 +/- 0.68 0.002% * 0.1205% (0.51 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.91, 1.16, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 203.5: O HD3 ARG+ 74 - HG2 ARG+ 74 2.66 +/- 0.26 99.776% * 97.9253% (0.96 6.00 203.53) = 100.000% kept HB2 ASP- 70 - HG2 ARG+ 74 10.48 +/- 0.99 0.029% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 30 - HG13 ILE 48 8.91 +/- 0.81 0.093% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG13 ILE 48 9.31 +/- 0.74 0.070% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HG2 ARG+ 74 15.32 +/- 1.02 0.004% * 0.3040% (0.90 0.02 0.02) = 0.000% HB2 ASP- 63 - HG2 ARG+ 74 14.58 +/- 0.99 0.004% * 0.2751% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG13 ILE 48 12.34 +/- 0.79 0.013% * 0.0510% (0.15 0.02 0.84) = 0.000% HB2 ASP- 30 - HG2 ARG+ 74 16.37 +/- 0.96 0.002% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 70 - HG13 ILE 48 14.46 +/- 0.71 0.005% * 0.0475% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG13 ILE 48 17.48 +/- 0.90 0.002% * 0.0563% (0.17 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG2 ARG+ 74 23.79 +/- 1.11 0.000% * 0.2954% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 ARG+ 74 25.40 +/- 0.64 0.000% * 0.2391% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HG13 ILE 48 20.07 +/- 0.27 0.001% * 0.0413% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HG13 ILE 48 21.72 +/- 0.42 0.000% * 0.0524% (0.15 0.02 0.02) = 0.000% HB3 TYR 100 - HG13 ILE 48 19.57 +/- 2.99 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 ARG+ 74 31.72 +/- 3.27 0.000% * 0.0577% (0.17 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 764 (3.32, 1.16, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 5.7, residual support = 203.5: O T HA ARG+ 74 - HG2 ARG+ 74 2.66 +/- 0.67 53.002% * 46.5887% (0.70 6.02 203.53) = 50.013% kept O T HD2 ARG+ 74 - HG2 ARG+ 74 2.68 +/- 0.27 46.567% * 52.9971% (0.90 5.38 203.53) = 49.985% kept QB TYR 77 - HG2 ARG+ 74 6.39 +/- 0.36 0.354% * 0.2058% (0.94 0.02 39.45) = 0.001% HB2 HIS 80 - HG13 ILE 48 8.35 +/- 0.24 0.058% * 0.0165% (0.08 0.02 1.85) = 0.000% QB TYR 77 - HG13 ILE 48 10.58 +/- 0.45 0.015% * 0.0355% (0.16 0.02 0.02) = 0.000% HB2 HIS 80 - HG2 ARG+ 74 16.37 +/- 0.58 0.001% * 0.0956% (0.44 0.02 0.02) = 0.000% HA ARG+ 74 - HG13 ILE 48 14.86 +/- 0.78 0.002% * 0.0267% (0.12 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG13 ILE 48 17.69 +/- 1.20 0.001% * 0.0340% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 765 (5.70, 5.70, 53.84 ppm): 1 diagonal assignment: * HA ARG+ 78 - HA ARG+ 78 (0.97) kept Peak 766 (3.11, 5.70, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.949, support = 0.0197, residual support = 0.0197: HA VAL 73 - HA ARG+ 78 8.03 +/- 0.16 94.040% * 81.6578% (0.96 0.02 0.02) = 98.596% kept HB2 PHE 16 - HA ARG+ 78 12.76 +/- 0.40 5.960% * 18.3422% (0.22 0.02 0.02) = 1.404% Distance limit 5.50 A violated in 20 structures by 2.53 A, eliminated. Peak unassigned. Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.709, support = 0.0198, residual support = 0.0198: HB2 TYR 5 - HA ARG+ 78 8.16 +/- 0.15 46.061% * 42.4961% (0.84 0.02 0.02) = 80.399% kept HB2 ASP- 6 - HA ARG+ 78 7.99 +/- 0.28 52.311% * 8.5798% (0.17 0.02 0.02) = 18.435% kept HG2 GLU- 36 - HA ARG+ 78 17.81 +/- 0.23 0.427% * 39.2288% (0.78 0.02 0.02) = 0.687% QB ASN 88 - HA ARG+ 78 15.08 +/- 0.61 1.201% * 9.6952% (0.19 0.02 0.02) = 0.478% Distance limit 5.22 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.952, support = 4.33, residual support = 68.7: O T HG3 ARG+ 78 - HA ARG+ 78 3.11 +/- 0.44 97.388% * 97.4962% (0.95 4.33 68.72) = 99.990% kept QG2 THR 10 - HA ARG+ 78 6.35 +/- 0.18 1.780% * 0.3995% (0.84 0.02 1.58) = 0.007% HB3 LYS+ 20 - HA ARG+ 78 8.59 +/- 0.26 0.272% * 0.4349% (0.92 0.02 0.02) = 0.001% QG2 THR 14 - HA ARG+ 78 10.16 +/- 0.26 0.108% * 0.4597% (0.97 0.02 0.02) = 0.001% QG2 THR 11 - HA ARG+ 78 8.75 +/- 0.12 0.256% * 0.1278% (0.27 0.02 0.02) = 0.000% HB3 LEU 68 - HA ARG+ 78 11.13 +/- 0.67 0.057% * 0.4506% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ARG+ 78 9.67 +/- 0.23 0.131% * 0.1725% (0.36 0.02 0.02) = 0.000% QG2 THR 2 - HA ARG+ 78 15.34 +/- 0.72 0.009% * 0.4587% (0.97 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.44, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 4.63, residual support = 68.7: O T HG2 ARG+ 78 - HA ARG+ 78 3.01 +/- 0.51 96.793% * 98.2347% (0.87 4.63 68.72) = 99.994% kept T HG12 ILE 79 - HA ARG+ 78 5.85 +/- 0.06 2.499% * 0.1053% (0.22 0.02 78.43) = 0.003% T HG13 ILE 9 - HA ARG+ 78 8.46 +/- 0.33 0.264% * 0.4563% (0.94 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ARG+ 78 8.85 +/- 0.11 0.204% * 0.4717% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 58 - HA ARG+ 78 8.94 +/- 0.96 0.216% * 0.2488% (0.51 0.02 0.02) = 0.001% QB ALA 13 - HA ARG+ 78 13.13 +/- 0.16 0.019% * 0.3059% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 78 16.35 +/- 0.19 0.005% * 0.1774% (0.36 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 770 (1.72, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 0.0181, residual support = 0.0181: HB VAL 4 - HA ARG+ 78 13.49 +/- 0.34 23.957% * 9.7774% (0.63 0.02 0.02) = 33.610% kept HB3 LEU 71 - HA ARG+ 78 12.13 +/- 0.18 45.172% * 3.7687% (0.24 0.02 0.02) = 24.427% kept HG LEU 37 - HA ARG+ 78 16.05 +/- 0.86 8.770% * 14.2974% (0.92 0.02 0.02) = 17.992% kept HD2 LYS+ 33 - HA ARG+ 78 18.42 +/- 0.59 3.777% * 14.8149% (0.95 0.02 0.02) = 8.029% kept HD2 LYS+ 34 - HA ARG+ 78 15.50 +/- 0.24 10.382% * 4.2023% (0.27 0.02 0.02) = 6.260% kept QB LYS+ 92 - HA ARG+ 78 19.57 +/- 1.73 3.092% * 10.9751% (0.71 0.02 0.02) = 4.869% HB2 LEU 37 - HA ARG+ 78 17.81 +/- 0.66 4.636% * 6.7761% (0.44 0.02 0.02) = 4.507% QD LYS+ 109 - HA ARG+ 78 39.06 +/- 9.51 0.169% * 9.1672% (0.59 0.02 0.02) = 0.222% QB LYS+ 119 - HA ARG+ 78 58.39 +/-15.86 0.026% * 13.1104% (0.84 0.02 0.02) = 0.049% QB LYS+ 120 - HA ARG+ 78 61.03 +/-16.58 0.019% * 13.1104% (0.84 0.02 0.02) = 0.036% Distance limit 4.27 A violated in 20 structures by 6.49 A, eliminated. Peak unassigned. Peak 771 (1.77, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 4.63, residual support = 68.7: O T QB ARG+ 78 - HA ARG+ 78 2.34 +/- 0.08 99.965% * 96.8501% (0.67 4.63 68.72) = 100.000% kept QD1 LEU 71 - HA ARG+ 78 10.85 +/- 0.17 0.010% * 0.4651% (0.74 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA ARG+ 78 10.92 +/- 0.28 0.010% * 0.4180% (0.67 0.02 0.02) = 0.000% HB2 LEU 61 - HA ARG+ 78 11.90 +/- 0.34 0.006% * 0.5279% (0.84 0.02 0.02) = 0.000% HB3 LEU 71 - HA ARG+ 78 12.13 +/- 0.18 0.005% * 0.2728% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ARG+ 78 15.50 +/- 0.24 0.001% * 0.2502% (0.40 0.02 0.02) = 0.000% QB GLU- 3 - HA ARG+ 78 15.29 +/- 0.17 0.001% * 0.2284% (0.36 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HA ARG+ 78 18.74 +/- 0.16 0.000% * 0.3937% (0.63 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 17.81 +/- 0.66 0.001% * 0.1518% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HA ARG+ 78 39.06 +/- 9.23 0.000% * 0.4419% (0.71 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 772 (1.75, 1.75, 35.07 ppm): 2 diagonal assignments: * QB ARG+ 78 - QB ARG+ 78 (0.99) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) kept Peak 773 (2.75, 1.75, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.715, support = 0.019, residual support = 0.019: HB2 TYR 5 - QB ARG+ 78 9.23 +/- 0.14 38.983% * 37.9029% (0.89 0.02 0.02) = 77.653% kept HB2 ASP- 6 - QB ARG+ 78 8.83 +/- 0.30 50.837% * 6.5210% (0.15 0.02 0.02) = 17.422% kept QB ASN 88 - QB ARG+ 78 13.05 +/- 0.60 5.108% * 7.4016% (0.17 0.02 0.02) = 1.987% T HG2 GLU- 36 - QB ARG+ 78 17.25 +/- 0.25 0.919% * 32.2987% (0.76 0.02 0.02) = 1.560% HB2 TYR 5 - HB3 LYS+ 66 13.91 +/- 0.29 3.367% * 7.1530% (0.17 0.02 0.02) = 1.266% T HG2 GLU- 36 - HB3 LYS+ 66 21.73 +/- 0.38 0.230% * 6.0954% (0.14 0.02 0.02) = 0.074% HB2 ASP- 6 - HB3 LYS+ 66 20.18 +/- 0.21 0.358% * 1.2306% (0.03 0.02 0.02) = 0.023% QB ASN 88 - HB3 LYS+ 66 22.29 +/- 0.50 0.198% * 1.3968% (0.03 0.02 0.02) = 0.015% Distance limit 4.34 A violated in 20 structures by 3.68 A, eliminated. Peak unassigned. Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 0.0196, residual support = 0.0196: HA VAL 73 - QB ARG+ 78 8.16 +/- 0.12 78.551% * 60.8321% (0.97 0.02 0.02) = 92.501% kept HB2 PHE 16 - QB ARG+ 78 11.20 +/- 0.40 11.967% * 23.2922% (0.37 0.02 0.02) = 5.396% kept HA VAL 73 - HB3 LYS+ 66 11.63 +/- 0.14 9.451% * 11.4801% (0.18 0.02 0.02) = 2.100% HB2 PHE 16 - HB3 LYS+ 66 30.17 +/- 0.32 0.031% * 4.3957% (0.07 0.02 0.02) = 0.003% Distance limit 4.87 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.63, residual support = 68.7: O T HA ARG+ 78 - QB ARG+ 78 2.34 +/- 0.08 100.000% * 99.9186% (0.86 4.63 68.72) = 100.000% kept T HA ARG+ 78 - HB3 LYS+ 66 18.74 +/- 0.16 0.000% * 0.0814% (0.16 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 776 (1.45, 1.45, 28.28 ppm): 3 diagonal assignments: * HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept HG13 ILE 9 - HG13 ILE 9 (0.68) kept HG12 ILE 79 - HG12 ILE 79 (0.08) kept Peak 777 (1.13, 1.13, 28.28 ppm): 1 diagonal assignment: * HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept Peak 778 (5.69, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 4.61, residual support = 68.3: O T HA ARG+ 78 - HG2 ARG+ 78 3.01 +/- 0.51 97.218% * 80.9108% (0.89 4.63 68.72) = 99.400% kept T HA ARG+ 78 - HG12 ILE 79 5.85 +/- 0.06 2.516% * 18.8456% (0.16 5.83 78.43) = 0.599% T HA ARG+ 78 - HG13 ILE 9 8.46 +/- 0.33 0.266% * 0.2437% (0.62 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 779 (5.69, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.885, support = 4.33, residual support = 68.7: O T HA ARG+ 78 - HG3 ARG+ 78 3.11 +/- 0.44 100.000% *100.0000% (0.89 4.33 68.72) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.58, 1.58, 30.87 ppm): 1 diagonal assignment: * QB ARG+ 115 - QB ARG+ 115 (0.84) kept Peak 781 (4.16, 1.58, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.316, support = 1.0, residual support = 1.0: O HA ARG+ 115 - QB ARG+ 115 2.40 +/- 0.12 99.970% * 75.4184% (0.32 1.00 1.00) = 99.998% kept HA LYS+ 118 - QB ARG+ 115 9.47 +/- 0.63 0.030% * 3.8786% (0.81 0.02 0.02) = 0.002% HB THR 14 - QB ARG+ 115 46.94 +/-14.38 0.000% * 3.8018% (0.80 0.02 0.02) = 0.000% T HA LEU 37 - QB ARG+ 115 41.77 +/-10.26 0.000% * 3.6043% (0.76 0.02 0.02) = 0.000% T HA GLU- 98 - QB ARG+ 115 43.68 +/- 4.20 0.000% * 3.9834% (0.84 0.02 0.02) = 0.000% HA VAL 84 - QB ARG+ 115 49.03 +/- 9.61 0.000% * 4.0190% (0.84 0.02 0.02) = 0.000% T HA GLU- 89 - QB ARG+ 115 52.88 +/-10.64 0.000% * 3.6043% (0.76 0.02 0.02) = 0.000% HA THR 85 - QB ARG+ 115 47.88 +/- 8.87 0.000% * 0.7954% (0.17 0.02 0.02) = 0.000% HA1 GLY 72 - QB ARG+ 115 53.71 +/-11.33 0.000% * 0.8948% (0.19 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 782 (3.02, 1.58, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 0.02, residual support = 0.02: HB2 TYR 100 - QB ARG+ 115 39.35 +/- 3.13 61.278% * 32.6802% (0.68 0.02 0.02) = 71.905% kept T HE2 LYS+ 58 - QB ARG+ 115 56.04 +/-11.57 8.750% * 37.6748% (0.78 0.02 0.02) = 11.837% kept T HD3 ARG+ 47 - QB ARG+ 115 50.63 +/- 9.55 16.214% * 18.2976% (0.38 0.02 0.02) = 10.653% kept T HB2 ASP- 52 - QB ARG+ 115 54.15 +/-13.11 13.757% * 11.3474% (0.23 0.02 0.02) = 5.605% kept Distance limit 4.58 A violated in 20 structures by 31.19 A, eliminated. Peak unassigned. Peak 783 (4.16, 4.16, 56.10 ppm): 2 diagonal assignments: HA LYS+ 118 - HA LYS+ 118 (0.69) kept * HA ARG+ 115 - HA ARG+ 115 (0.21) kept Peak 784 (4.25, 4.25, 56.10 ppm): 2 diagonal assignments: * HA MET 26 - HA MET 26 (0.99) kept HA GLU- 101 - HA GLU- 101 (0.21) kept Peak 785 (2.19, 2.19, 35.07 ppm): 1 diagonal assignment: * HB2 MET 26 - HB2 MET 26 (0.70) kept Peak 786 (2.00, 2.00, 35.07 ppm): 1 diagonal assignment: * HB3 MET 26 - HB3 MET 26 (0.70) kept Peak 787 (4.24, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.3, residual support = 165.0: O T HA MET 26 - HB3 MET 26 2.94 +/- 0.20 99.864% * 98.3660% (0.69 5.30 164.97) = 100.000% kept HA GLU- 3 - HB3 MET 26 10.34 +/- 0.37 0.058% * 0.2451% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HB3 MET 26 10.77 +/- 0.60 0.051% * 0.2602% (0.48 0.02 0.02) = 0.000% HA LEU 35 - HB3 MET 26 12.08 +/- 0.34 0.023% * 0.0663% (0.12 0.02 0.02) = 0.000% HA GLU- 94 - HB3 MET 26 18.05 +/- 0.78 0.002% * 0.3713% (0.69 0.02 0.02) = 0.000% T HA GLU- 101 - HB3 MET 26 21.80 +/- 3.77 0.002% * 0.3497% (0.65 0.02 0.02) = 0.000% HB THR 85 - HB3 MET 26 21.79 +/- 0.79 0.001% * 0.1422% (0.26 0.02 0.02) = 0.000% HA ALA 116 - HB3 MET 26 54.36 +/-12.56 0.000% * 0.1993% (0.37 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.24, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.59, residual support = 165.0: O T HA MET 26 - HB2 MET 26 2.61 +/- 0.25 99.934% * 98.4496% (0.69 5.59 164.97) = 100.000% kept T HA GLU- 3 - HB2 MET 26 10.43 +/- 0.39 0.029% * 0.2325% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HB2 MET 26 11.62 +/- 0.81 0.022% * 0.2469% (0.48 0.02 0.02) = 0.000% HA LEU 35 - HB2 MET 26 12.22 +/- 0.33 0.012% * 0.0629% (0.12 0.02 0.02) = 0.000% HA GLU- 94 - HB2 MET 26 18.52 +/- 0.66 0.001% * 0.3523% (0.69 0.02 0.02) = 0.000% T HA GLU- 101 - HB2 MET 26 21.58 +/- 3.77 0.001% * 0.3318% (0.65 0.02 0.02) = 0.000% HB THR 85 - HB2 MET 26 22.04 +/- 1.01 0.000% * 0.1349% (0.26 0.02 0.02) = 0.000% HA ALA 116 - HB2 MET 26 53.93 +/-12.48 0.000% * 0.1891% (0.37 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 789 (2.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.41, residual support = 165.0: O T HG3 MET 26 - HB2 MET 26 2.68 +/- 0.23 99.999% * 99.7963% (0.63 5.41 164.97) = 100.000% kept HB3 ASP- 55 - HB2 MET 26 24.53 +/- 0.73 0.000% * 0.1403% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 MET 26 21.54 +/- 0.70 0.000% * 0.0634% (0.11 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.19, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.686, support = 5.19, residual support = 165.0: O T HB2 MET 26 - HB3 MET 26 1.75 +/- 0.00 97.304% * 96.9750% (0.69 5.20 164.97) = 99.991% kept T HG LEU 68 - HB3 MET 26 3.72 +/- 0.52 1.841% * 0.3733% (0.69 0.02 49.95) = 0.007% HB2 LEU 68 - HB3 MET 26 5.18 +/- 0.68 0.215% * 0.3516% (0.65 0.02 49.95) = 0.001% T HG2 PRO 23 - HB3 MET 26 4.47 +/- 0.70 0.635% * 0.1059% (0.19 0.02 32.75) = 0.001% HG2 GLU- 3 - HB3 MET 26 10.83 +/- 0.39 0.002% * 0.3800% (0.70 0.02 0.02) = 0.000% HB ILE 48 - HB3 MET 26 11.65 +/- 0.61 0.001% * 0.0754% (0.14 0.02 0.02) = 0.000% QG GLU- 98 - HB3 MET 26 16.27 +/- 2.58 0.000% * 0.2911% (0.53 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 MET 26 15.95 +/- 0.45 0.000% * 0.3516% (0.65 0.02 0.02) = 0.000% T HB2 GLU- 36 - HB3 MET 26 14.09 +/- 0.40 0.000% * 0.1429% (0.26 0.02 0.02) = 0.000% QG GLU- 101 - HB3 MET 26 20.02 +/- 3.84 0.000% * 0.3181% (0.58 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 MET 26 16.00 +/- 0.32 0.000% * 0.2616% (0.48 0.02 0.02) = 0.000% QG GLU- 89 - HB3 MET 26 19.32 +/- 0.77 0.000% * 0.3733% (0.69 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 791 (2.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.21, residual support = 165.0: O HG3 MET 26 - HB3 MET 26 2.95 +/- 0.10 99.999% * 99.7886% (0.63 5.21 164.97) = 100.000% kept HB3 ASP- 55 - HB3 MET 26 23.71 +/- 0.65 0.000% * 0.1456% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HB3 MET 26 21.22 +/- 0.55 0.001% * 0.0658% (0.11 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.95, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 5.18, residual support = 165.0: O T HG2 MET 26 - HB3 MET 26 2.57 +/- 0.25 99.975% * 98.0304% (0.68 5.18 164.97) = 100.000% kept HE2 LYS+ 33 - HB3 MET 26 11.16 +/- 1.23 0.021% * 0.3404% (0.61 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 MET 26 16.11 +/- 0.62 0.002% * 0.3890% (0.69 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 MET 26 17.77 +/- 0.93 0.001% * 0.3404% (0.61 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 26 23.29 +/- 0.63 0.000% * 0.3520% (0.63 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 MET 26 20.08 +/- 1.28 0.000% * 0.0874% (0.16 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 MET 26 34.26 +/- 7.09 0.000% * 0.3916% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 MET 26 23.87 +/- 0.28 0.000% * 0.0687% (0.12 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 793 (2.95, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 5.37, residual support = 165.0: O T HG2 MET 26 - HB2 MET 26 2.81 +/- 0.30 99.916% * 98.1011% (0.68 5.37 164.97) = 100.000% kept HE2 LYS+ 33 - HB2 MET 26 10.73 +/- 1.44 0.080% * 0.3282% (0.61 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 MET 26 16.92 +/- 0.73 0.002% * 0.3750% (0.69 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 MET 26 18.71 +/- 0.96 0.001% * 0.3282% (0.61 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 MET 26 24.09 +/- 0.72 0.000% * 0.3393% (0.63 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 MET 26 20.68 +/- 1.14 0.001% * 0.0842% (0.16 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 MET 26 33.79 +/- 7.18 0.000% * 0.3775% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 MET 26 24.18 +/- 0.38 0.000% * 0.0663% (0.12 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 795 (2.42, 2.42, 31.84 ppm): 1 diagonal assignment: * HG3 MET 26 - HG3 MET 26 (0.92) kept Peak 797 (2.95, 2.95, 31.84 ppm): 1 diagonal assignment: * HG2 MET 26 - HG2 MET 26 (0.98) kept Peak 798 (2.95, 2.42, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 5.38, residual support = 165.0: O T HG2 MET 26 - HG3 MET 26 1.75 +/- 0.00 99.987% * 98.1044% (0.92 5.38 164.97) = 100.000% kept HE2 LYS+ 33 - HG3 MET 26 8.88 +/- 1.49 0.013% * 0.3277% (0.83 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 MET 26 17.29 +/- 0.48 0.000% * 0.3744% (0.95 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 MET 26 19.34 +/- 0.78 0.000% * 0.3277% (0.83 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 MET 26 19.19 +/- 1.34 0.000% * 0.0841% (0.21 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 MET 26 24.86 +/- 0.46 0.000% * 0.3388% (0.86 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 MET 26 32.36 +/- 6.54 0.000% * 0.3769% (0.95 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 MET 26 24.21 +/- 0.46 0.000% * 0.0662% (0.17 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 799 (4.24, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 5.52, residual support = 165.0: O T HA MET 26 - HG3 MET 26 2.63 +/- 0.28 99.961% * 97.8618% (0.83 5.52 164.97) = 100.000% kept HA GLU- 3 - HG3 MET 26 12.83 +/- 0.33 0.009% * 0.3416% (0.80 0.02 0.02) = 0.000% HA LEU 71 - HG3 MET 26 11.83 +/- 0.62 0.015% * 0.1991% (0.46 0.02 0.02) = 0.000% HB THR 2 - HG3 MET 26 13.25 +/- 0.58 0.008% * 0.1020% (0.24 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 MET 26 19.37 +/- 3.57 0.002% * 0.4081% (0.95 0.02 0.02) = 0.000% HA GLU- 94 - HG3 MET 26 16.69 +/- 0.87 0.002% * 0.3548% (0.83 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 MET 26 17.28 +/- 2.53 0.002% * 0.1020% (0.24 0.02 0.02) = 0.000% HB THR 85 - HG3 MET 26 20.02 +/- 0.86 0.001% * 0.2316% (0.54 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 MET 26 19.76 +/- 0.90 0.001% * 0.1020% (0.24 0.02 0.02) = 0.000% HA ALA 116 - HG3 MET 26 53.26 +/-11.45 0.000% * 0.2970% (0.69 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.24, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.967, support = 5.48, residual support = 165.0: O T HA MET 26 - HG2 MET 26 3.39 +/- 0.38 99.681% * 98.4184% (0.97 5.48 164.97) = 99.999% kept HA LEU 71 - HG2 MET 26 10.99 +/- 0.60 0.111% * 0.2518% (0.68 0.02 0.02) = 0.000% HA GLU- 3 - HG2 MET 26 12.61 +/- 0.37 0.047% * 0.2372% (0.64 0.02 0.02) = 0.000% HA LEU 35 - HG2 MET 26 10.53 +/- 0.40 0.141% * 0.0642% (0.17 0.02 0.02) = 0.000% HA GLU- 94 - HG2 MET 26 16.40 +/- 0.61 0.009% * 0.3594% (0.97 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 MET 26 20.06 +/- 3.41 0.008% * 0.3384% (0.91 0.02 0.02) = 0.000% HB THR 85 - HG2 MET 26 19.61 +/- 0.87 0.003% * 0.1376% (0.37 0.02 0.02) = 0.000% HA ALA 116 - HG2 MET 26 53.80 +/-11.87 0.000% * 0.1929% (0.52 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.38, residual support = 165.0: O T HG3 MET 26 - HG2 MET 26 1.75 +/- 0.00 100.000% * 99.8202% (0.98 5.38 164.97) = 100.000% kept HB3 ASP- 83 - HG2 MET 26 19.29 +/- 0.53 0.000% * 0.1147% (0.30 0.02 0.02) = 0.000% T HB3 ASP- 55 - HG2 MET 26 23.84 +/- 0.59 0.000% * 0.0651% (0.17 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 803 (2.19, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 5.29, residual support = 155.4: O T HB2 MET 26 - HG2 MET 26 2.81 +/- 0.30 88.311% * 54.0947% (0.97 5.37 164.97) = 91.661% kept HG LEU 68 - HG2 MET 26 4.72 +/- 0.94 9.788% * 44.3815% (0.97 4.41 49.95) = 8.335% kept HB2 LEU 68 - HG2 MET 26 6.57 +/- 0.69 0.725% * 0.2054% (0.99 0.02 49.95) = 0.003% HG2 PRO 23 - HG2 MET 26 5.96 +/- 0.34 1.085% * 0.0278% (0.13 0.02 32.75) = 0.001% HB ILE 48 - HG2 MET 26 10.20 +/- 0.52 0.044% * 0.0771% (0.37 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 MET 26 11.93 +/- 0.35 0.017% * 0.1246% (0.60 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 MET 26 13.07 +/- 0.41 0.010% * 0.1943% (0.93 0.02 0.02) = 0.000% QG GLU- 98 - HG2 MET 26 14.63 +/- 2.37 0.007% * 0.1943% (0.93 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 26 13.88 +/- 0.31 0.007% * 0.0921% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 MET 26 16.12 +/- 0.65 0.003% * 0.2054% (0.99 0.02 0.02) = 0.000% QG GLU- 101 - HG2 MET 26 18.44 +/- 3.52 0.002% * 0.2014% (0.97 0.02 0.02) = 0.000% QG GLU- 89 - HG2 MET 26 17.94 +/- 0.64 0.001% * 0.2014% (0.97 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.99, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 5.18, residual support = 165.0: O T HB3 MET 26 - HG2 MET 26 2.57 +/- 0.25 96.404% * 97.9632% (0.93 5.18 164.97) = 99.996% kept HG3 PRO 23 - HG2 MET 26 4.63 +/- 0.25 3.249% * 0.0998% (0.25 0.02 32.75) = 0.003% T HB2 LYS+ 33 - HG2 MET 26 7.76 +/- 0.59 0.161% * 0.1794% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 MET 26 7.89 +/- 0.50 0.147% * 0.1794% (0.44 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 MET 26 10.94 +/- 0.31 0.019% * 0.0998% (0.25 0.02 0.02) = 0.000% HB ILE 9 - HG2 MET 26 13.53 +/- 0.52 0.005% * 0.2427% (0.60 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 MET 26 15.04 +/- 0.53 0.003% * 0.3471% (0.86 0.02 0.02) = 0.000% HG3 MET 46 - HG2 MET 26 13.27 +/- 0.90 0.006% * 0.1502% (0.37 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 MET 26 14.14 +/- 0.85 0.004% * 0.0891% (0.22 0.02 0.02) = 0.000% QG MET 102 - HG2 MET 26 21.38 +/- 3.76 0.001% * 0.2906% (0.72 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 26 20.51 +/- 0.73 0.000% * 0.3589% (0.88 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 805 (5.11, 5.11, 54.49 ppm): 1 diagonal assignment: * HA MET 46 - HA MET 46 (0.88) kept Peak 806 (1.81, 1.81, 37.34 ppm): 1 diagonal assignment: * HB3 MET 46 - HB3 MET 46 (0.42) kept Peak 807 (1.96, 1.96, 37.34 ppm): 1 diagonal assignment: * HB2 MET 46 - HB2 MET 46 (0.79) kept Peak 808 (1.96, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 4.94, residual support = 119.5: O T HB2 MET 46 - HB3 MET 46 1.75 +/- 0.00 99.844% * 98.5881% (0.56 4.94 119.47) = 99.999% kept HB3 GLU- 36 - HB3 MET 46 5.36 +/- 0.48 0.143% * 0.3992% (0.56 0.02 0.02) = 0.001% HB2 LYS+ 33 - HB3 MET 46 8.00 +/- 0.65 0.013% * 0.3312% (0.46 0.02 0.02) = 0.000% T HG3 PRO 23 - HB3 MET 46 16.43 +/- 0.43 0.000% * 0.3992% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 MET 46 14.89 +/- 0.41 0.000% * 0.1411% (0.20 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 MET 46 19.74 +/- 0.62 0.000% * 0.1411% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.82, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.778, support = 4.94, residual support = 119.5: O T HB3 MET 46 - HB2 MET 46 1.75 +/- 0.00 99.730% * 98.6810% (0.78 4.94 119.47) = 99.999% kept HB2 LEU 35 - HB2 MET 46 5.49 +/- 0.47 0.124% * 0.4041% (0.79 0.02 0.02) = 0.001% HG2 LYS+ 32 - HB2 MET 46 5.70 +/- 0.78 0.120% * 0.2800% (0.55 0.02 5.31) = 0.000% HG LEU 35 - HB2 MET 46 7.13 +/- 0.60 0.025% * 0.4041% (0.79 0.02 0.02) = 0.000% HB2 LEU 50 - HB2 MET 46 14.38 +/- 0.87 0.000% * 0.2308% (0.45 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 810 (2.23, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 4.3, residual support = 119.5: O T HG2 MET 46 - HB2 MET 46 2.78 +/- 0.16 98.764% * 98.3977% (0.66 4.30 119.47) = 99.998% kept T HG3 GLU- 36 - HB2 MET 46 6.26 +/- 0.67 1.174% * 0.1692% (0.24 0.02 0.02) = 0.002% HG2 GLN 49 - HB2 MET 46 10.29 +/- 1.15 0.048% * 0.5060% (0.73 0.02 0.02) = 0.000% QG GLU- 94 - HB2 MET 46 12.70 +/- 0.93 0.012% * 0.5290% (0.77 0.02 0.02) = 0.000% T HG2 PRO 23 - HB2 MET 46 17.34 +/- 0.77 0.002% * 0.3981% (0.58 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 811 (2.23, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.31, residual support = 119.5: O HG2 MET 46 - HB3 MET 46 2.92 +/- 0.15 97.900% * 98.4019% (0.48 4.31 119.47) = 99.996% kept HG3 GLU- 36 - HB3 MET 46 5.95 +/- 0.70 2.033% * 0.1687% (0.18 0.02 0.02) = 0.004% HG2 GLN 49 - HB3 MET 46 10.67 +/- 1.04 0.045% * 0.5047% (0.53 0.02 0.02) = 0.000% QG GLU- 94 - HB3 MET 46 12.53 +/- 1.11 0.020% * 0.5276% (0.56 0.02 0.02) = 0.000% HG2 PRO 23 - HB3 MET 46 17.34 +/- 0.44 0.002% * 0.3970% (0.42 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 812 (5.11, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 5.97, residual support = 119.5: O T HA MET 46 - HB3 MET 46 2.91 +/- 0.07 99.916% * 99.7484% (0.56 5.97 119.47) = 100.000% kept HA THR 11 - HB3 MET 46 9.61 +/- 0.51 0.084% * 0.2516% (0.42 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (5.11, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.93, residual support = 119.5: O T HA MET 46 - HB2 MET 46 2.82 +/- 0.21 99.903% * 99.7468% (0.77 5.93 119.47) = 100.000% kept HA THR 11 - HB2 MET 46 9.14 +/- 0.54 0.097% * 0.2532% (0.58 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 815 (2.23, 2.23, 30.54 ppm): 1 diagonal assignment: * HG2 MET 46 - HG2 MET 46 (0.71) kept Peak 816 (2.01, 2.01, 30.54 ppm): 2 diagonal assignments: * HG3 MET 46 - HG3 MET 46 (0.71) kept HB2 GLU- 19 - HB2 GLU- 19 (0.50) kept Peak 817 (5.11, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 5.27, residual support = 119.5: O T HA MET 46 - HG2 MET 46 2.34 +/- 0.26 99.836% * 99.7155% (0.69 5.27 119.47) = 100.000% kept HA THR 11 - HG2 MET 46 7.05 +/- 0.31 0.164% * 0.2845% (0.52 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.8, residual support = 119.5: O HA MET 46 - HG3 MET 46 2.93 +/- 0.37 99.762% * 99.1612% (0.69 5.80 119.47) = 99.999% kept HA THR 11 - HG3 MET 46 8.34 +/- 0.39 0.228% * 0.2573% (0.52 0.02 0.02) = 0.001% HA THR 11 - HB2 GLU- 19 14.48 +/- 0.19 0.009% * 0.2497% (0.50 0.02 0.02) = 0.000% HA MET 46 - HB2 GLU- 19 19.89 +/- 0.28 0.001% * 0.3318% (0.66 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.58, 2.58, 31.84 ppm): 1 diagonal assignment: * QG MET 18 - QG MET 18 (0.18) kept Peak 820 (4.67, 2.58, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.171, support = 3.31, residual support = 34.8: O HA MET 18 - QG MET 18 2.14 +/- 0.16 99.998% * 98.3527% (0.17 3.31 34.83) = 100.000% kept HA ARG+ 47 - QG MET 18 15.14 +/- 0.33 0.001% * 0.2141% (0.06 0.02 0.02) = 0.000% HA SER 27 - QG MET 18 17.74 +/- 0.33 0.000% * 0.4559% (0.13 0.02 0.02) = 0.000% HA LEU 61 - QG MET 18 18.90 +/- 0.29 0.000% * 0.3554% (0.10 0.02 0.02) = 0.000% HA SER 67 - QG MET 18 19.39 +/- 0.28 0.000% * 0.3554% (0.10 0.02 0.02) = 0.000% HA ASN 88 - QG MET 18 17.21 +/- 0.50 0.000% * 0.1565% (0.05 0.02 0.02) = 0.000% HA ASP- 63 - QG MET 18 21.38 +/- 0.32 0.000% * 0.1099% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 821 (2.03, 2.03, 36.04 ppm): 1 diagonal assignment: * QB MET 18 - QB MET 18 (0.96) kept Peak 822 (2.57, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 3.0, residual support = 34.8: O T QG MET 18 - QB MET 18 2.09 +/- 0.03 99.977% * 98.5852% (0.83 3.00 34.83) = 100.000% kept HB3 HIS 80 - QB MET 18 8.65 +/- 0.24 0.020% * 0.1687% (0.21 0.02 0.02) = 0.000% HB3 TYR 5 - QB MET 18 12.25 +/- 0.20 0.002% * 0.3115% (0.39 0.02 0.02) = 0.000% HB3 ASP- 44 - QB MET 18 17.78 +/- 0.37 0.000% * 0.4901% (0.62 0.02 0.02) = 0.000% HB3 ASP- 93 - QB MET 18 18.74 +/- 1.41 0.000% * 0.2107% (0.27 0.02 0.02) = 0.000% HB2 ASP- 90 - QB MET 18 19.92 +/- 0.87 0.000% * 0.2339% (0.30 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 823 (5.41, 5.41, 53.84 ppm): 1 diagonal assignment: * HA TYR 5 - HA TYR 5 (0.73) kept Peak 825 (2.74, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.34, residual support = 122.6: O T HB2 TYR 5 - HA TYR 5 2.66 +/- 0.05 99.995% * 99.7440% (0.73 5.34 122.63) = 100.000% kept HB3 PHE 51 - HA TYR 5 14.05 +/- 0.21 0.005% * 0.0740% (0.15 0.02 0.02) = 0.000% HG2 GLU- 36 - HA TYR 5 20.98 +/- 0.34 0.000% * 0.1820% (0.36 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.59, 5.41, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.638, support = 4.96, residual support = 90.4: HB3 ASP- 75 - HA TYR 5 2.93 +/- 0.57 56.231% * 47.5143% (0.56 5.36 64.79) = 55.648% kept O T HB3 TYR 5 - HA TYR 5 3.07 +/- 0.01 41.289% * 51.5673% (0.73 4.45 122.63) = 44.347% kept T HB3 ASP- 6 - HA TYR 5 4.89 +/- 0.22 2.471% * 0.1129% (0.36 0.02 47.42) = 0.006% QG MET 18 - HA TYR 5 14.39 +/- 0.32 0.004% * 0.1684% (0.53 0.02 0.02) = 0.000% HB3 HIS 80 - HA TYR 5 15.80 +/- 0.20 0.002% * 0.2141% (0.68 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 5 15.89 +/- 0.36 0.002% * 0.0953% (0.30 0.02 0.02) = 0.000% HB3 ASP- 93 - HA TYR 5 23.10 +/- 1.34 0.000% * 0.2238% (0.71 0.02 0.02) = 0.000% QE LYS+ 99 - HA TYR 5 26.17 +/- 4.04 0.000% * 0.1040% (0.33 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 827 (2.59, 2.59, 40.57 ppm): 2 diagonal assignments: * HB3 TYR 5 - HB3 TYR 5 (0.82) kept HB3 ASP- 6 - HB3 ASP- 6 (0.06) kept Peak 828 (2.75, 2.75, 40.57 ppm): 2 diagonal assignments: * HB2 TYR 5 - HB2 TYR 5 (0.48) kept HB2 ASP- 6 - HB2 ASP- 6 (0.02) kept Peak 829 (5.40, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 4.45, residual support = 122.6: O T HA TYR 5 - HB3 TYR 5 3.07 +/- 0.01 88.622% * 99.4975% (0.79 4.45 122.63) = 99.980% kept HA LYS+ 21 - HB3 TYR 5 5.37 +/- 0.18 3.144% * 0.3712% (0.65 0.02 4.44) = 0.013% T HA TYR 5 - HB3 ASP- 6 4.89 +/- 0.22 5.617% * 0.0717% (0.13 0.02 47.42) = 0.005% HA LYS+ 21 - HB3 ASP- 6 5.54 +/- 0.18 2.617% * 0.0595% (0.10 0.02 44.32) = 0.002% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.41, 2.75, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 5.34, residual support = 122.6: O T HA TYR 5 - HB2 TYR 5 2.66 +/- 0.05 94.083% * 99.7635% (0.59 5.34 122.63) = 99.997% kept HA LYS+ 21 - HB2 TYR 5 5.68 +/- 0.21 1.045% * 0.1772% (0.28 0.02 4.44) = 0.002% HA LYS+ 21 - HB2 ASP- 6 4.58 +/- 0.21 3.783% * 0.0190% (0.03 0.02 44.32) = 0.001% HA TYR 5 - HB2 ASP- 6 5.61 +/- 0.10 1.089% * 0.0402% (0.06 0.02 47.42) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 831 (2.26, 2.26, 41.54 ppm): 1 diagonal assignment: * HB3 TYR 22 - HB3 TYR 22 (0.59) kept Peak 832 (3.17, 3.17, 41.54 ppm): 1 diagonal assignment: * HB2 TYR 22 - HB2 TYR 22 (0.54) kept Peak 833 (2.26, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.0, residual support = 178.6: O T HB3 TYR 22 - HB2 TYR 22 1.75 +/- 0.00 99.999% * 99.0078% (0.58 6.00 178.57) = 100.000% kept HG2 GLU- 19 - HB2 TYR 22 13.91 +/- 0.16 0.000% * 0.2667% (0.47 0.02 0.02) = 0.000% HB2 GLN 49 - HB2 TYR 22 14.41 +/- 0.25 0.000% * 0.3265% (0.57 0.02 0.02) = 0.000% HG2 MET 46 - HB2 TYR 22 14.56 +/- 0.48 0.000% * 0.0659% (0.12 0.02 0.02) = 0.000% HB VAL 84 - HB2 TYR 22 19.69 +/- 0.48 0.000% * 0.3331% (0.58 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 834 (3.18, 2.26, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.603, support = 6.0, residual support = 178.6: O T HB2 TYR 22 - HB3 TYR 22 1.75 +/- 0.00 100.000% *100.0000% (0.60 6.00 178.57) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 835 (5.25, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 6.76, residual support = 178.6: O T HA TYR 22 - HB3 TYR 22 3.08 +/- 0.00 99.904% * 99.6032% (0.60 6.76 178.57) = 100.000% kept HA LEU 50 - HB3 TYR 22 10.25 +/- 0.18 0.074% * 0.1223% (0.25 0.02 0.02) = 0.000% HA ALA 81 - HB3 TYR 22 12.60 +/- 0.23 0.022% * 0.2745% (0.56 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 836 (5.25, 3.17, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.577, support = 6.76, residual support = 178.6: O T HA TYR 22 - HB2 TYR 22 2.57 +/- 0.02 99.980% * 99.6033% (0.58 6.76 178.57) = 100.000% kept HA ALA 81 - HB2 TYR 22 12.88 +/- 0.22 0.006% * 0.2744% (0.54 0.02 0.02) = 0.000% HA LEU 50 - HB2 TYR 22 11.34 +/- 0.22 0.014% * 0.1222% (0.24 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.25, 5.25, 54.49 ppm): 1 diagonal assignment: * HA TYR 22 - HA TYR 22 (0.99) kept Peak 838 (3.17, 5.25, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 6.76, residual support = 178.6: O T HB2 TYR 22 - HA TYR 22 2.57 +/- 0.02 100.000% *100.0000% (0.94 6.76 178.57) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 840 (4.44, 4.44, 57.08 ppm): 1 diagonal assignment: * HA TYR 77 - HA TYR 77 (0.96) kept Peak 841 (3.32, 4.44, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 3.97, residual support = 79.2: O T QB TYR 77 - HA TYR 77 2.57 +/- 0.01 99.782% * 98.8825% (0.92 3.97 79.22) = 99.999% kept HD2 ARG+ 74 - HA TYR 77 9.04 +/- 0.65 0.059% * 0.5113% (0.95 0.02 39.45) = 0.000% HA ARG+ 74 - HA TYR 77 7.85 +/- 0.22 0.124% * 0.2121% (0.39 0.02 39.45) = 0.000% HB2 HIS 80 - HA TYR 77 9.67 +/- 0.14 0.035% * 0.3942% (0.73 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 842 (3.33, 3.33, 37.66 ppm): 1 diagonal assignment: * QB TYR 77 - QB TYR 77 (0.70) kept Peak 843 (4.44, 3.33, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.97, residual support = 79.2: O T HA TYR 77 - QB TYR 77 2.57 +/- 0.01 99.999% * 98.7552% (0.71 3.97 79.22) = 100.000% kept HB THR 42 - QB TYR 77 19.89 +/- 0.16 0.000% * 0.1590% (0.23 0.02 0.02) = 0.000% HA SER 103 - QB TYR 77 29.96 +/- 3.99 0.000% * 0.2917% (0.42 0.02 0.02) = 0.000% HA MET 102 - QB TYR 77 29.29 +/- 3.15 0.000% * 0.2508% (0.36 0.02 0.02) = 0.000% HA TYR 107 - QB TYR 77 37.51 +/- 7.01 0.000% * 0.3125% (0.45 0.02 0.02) = 0.000% HA SER 113 - QB TYR 77 47.20 +/-11.23 0.000% * 0.2310% (0.33 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 844 (4.54, 4.54, 57.72 ppm): 3 diagonal assignments: * HA TYR 100 - HA TYR 100 (1.00) kept HA PHE 91 - HA PHE 91 (0.32) kept HA SER 45 - HA SER 45 (0.18) kept Peak 845 (2.88, 4.54, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.74, residual support = 51.8: O T HB3 TYR 100 - HA TYR 100 2.96 +/- 0.12 99.535% * 98.7402% (1.00 4.74 51.76) = 100.000% kept HB2 ASP- 83 - HA SER 45 7.76 +/- 0.56 0.344% * 0.0788% (0.19 0.02 0.02) = 0.000% T HB3 TYR 100 - HA SER 45 16.23 +/- 5.05 0.071% * 0.1029% (0.25 0.02 0.02) = 0.000% HB2 ASP- 83 - HA PHE 91 11.95 +/- 0.72 0.025% * 0.1334% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA TYR 100 15.16 +/- 2.31 0.009% * 0.1423% (0.34 0.02 0.02) = 0.000% HB2 ASP- 83 - HA TYR 100 21.42 +/- 4.48 0.002% * 0.3189% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA SER 45 13.70 +/- 0.93 0.011% * 0.0352% (0.08 0.02 0.02) = 0.000% T HB3 TYR 100 - HA PHE 91 22.81 +/- 4.41 0.001% * 0.1742% (0.42 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 91 20.75 +/- 1.41 0.001% * 0.0595% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 91 24.59 +/- 2.05 0.000% * 0.0539% (0.13 0.02 0.02) = 0.000% HB2 ASP- 54 - HA SER 45 28.58 +/- 0.73 0.000% * 0.0318% (0.08 0.02 0.02) = 0.000% HB2 ASP- 54 - HA TYR 100 40.09 +/- 2.42 0.000% * 0.1288% (0.31 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 846 (3.01, 4.54, 57.72 ppm): 15 chemical-shift based assignments, quality = 0.978, support = 4.26, residual support = 51.8: O T HB2 TYR 100 - HA TYR 100 2.84 +/- 0.12 92.124% * 97.9853% (0.98 4.26 51.76) = 99.989% kept HD3 ARG+ 47 - HA PHE 91 5.29 +/- 1.28 6.492% * 0.1424% (0.30 0.02 3.22) = 0.010% HE2 LYS+ 32 - HA SER 45 6.44 +/- 0.96 1.003% * 0.0289% (0.06 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA SER 45 7.78 +/- 0.98 0.311% * 0.0841% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA PHE 91 10.80 +/- 1.44 0.044% * 0.0489% (0.10 0.02 0.02) = 0.000% T HB2 TYR 100 - HA SER 45 16.91 +/- 4.94 0.017% * 0.1136% (0.24 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 16.71 +/- 2.58 0.004% * 0.1169% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 22.66 +/- 3.99 0.001% * 0.3405% (0.72 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA PHE 91 17.64 +/- 1.84 0.002% * 0.1347% (0.29 0.02 0.02) = 0.000% T HB2 TYR 100 - HA PHE 91 23.69 +/- 4.39 0.001% * 0.1923% (0.41 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 20.52 +/- 1.96 0.001% * 0.1032% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA SER 45 21.41 +/- 0.65 0.001% * 0.0796% (0.17 0.02 0.02) = 0.000% HB2 ASP- 52 - HA SER 45 22.73 +/- 0.17 0.000% * 0.0610% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA TYR 100 31.37 +/- 2.61 0.000% * 0.3221% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 32.80 +/- 2.45 0.000% * 0.2467% (0.52 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.88, 2.88, 38.95 ppm): 1 diagonal assignment: * HB3 TYR 100 - HB3 TYR 100 (1.00) kept Peak 848 (3.00, 3.00, 38.95 ppm): 1 diagonal assignment: * HB2 TYR 100 - HB2 TYR 100 (1.00) kept Peak 849 (3.01, 2.88, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 51.8: O T HB2 TYR 100 - HB3 TYR 100 1.75 +/- 0.00 100.000% * 98.7185% (0.98 3.44 51.76) = 100.000% kept HE2 LYS+ 32 - HB3 TYR 100 16.98 +/- 3.18 0.000% * 0.1460% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 47 - HB3 TYR 100 22.91 +/- 4.43 0.000% * 0.4252% (0.73 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 TYR 100 31.39 +/- 2.66 0.000% * 0.4022% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 TYR 100 32.79 +/- 2.83 0.000% * 0.3081% (0.53 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 850 (2.88, 3.00, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 51.8: O T HB3 TYR 100 - HB2 TYR 100 1.75 +/- 0.00 99.999% * 99.0233% (0.99 3.44 51.76) = 100.000% kept HE3 LYS+ 33 - HB2 TYR 100 15.35 +/- 2.91 0.000% * 0.2604% (0.45 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 TYR 100 22.06 +/- 5.11 0.000% * 0.3758% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 TYR 100 32.84 +/- 3.31 0.000% * 0.1017% (0.18 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 TYR 100 40.94 +/- 2.64 0.000% * 0.2388% (0.41 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.54, 2.88, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.74, residual support = 51.8: O T HA TYR 100 - HB3 TYR 100 2.96 +/- 0.12 99.917% * 98.3589% (1.00 4.74 51.76) = 100.000% kept T HA SER 45 - HB3 TYR 100 16.23 +/- 5.05 0.071% * 0.3177% (0.76 0.02 0.02) = 0.000% HA THR 41 - HB3 TYR 100 19.25 +/- 5.20 0.010% * 0.1418% (0.34 0.02 0.02) = 0.000% T HA PHE 91 - HB3 TYR 100 22.81 +/- 4.41 0.001% * 0.3329% (0.80 0.02 0.02) = 0.000% HA PRO 23 - HB3 TYR 100 25.50 +/- 3.84 0.000% * 0.1864% (0.45 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 TYR 100 27.38 +/- 3.15 0.000% * 0.3019% (0.73 0.02 0.02) = 0.000% HB THR 10 - HB3 TYR 100 29.17 +/- 3.35 0.000% * 0.3606% (0.87 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 852 (4.54, 3.00, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 51.8: O T HA TYR 100 - HB2 TYR 100 2.84 +/- 0.12 99.974% * 98.1780% (1.00 4.26 51.76) = 100.000% kept T HA SER 45 - HB2 TYR 100 16.91 +/- 4.94 0.020% * 0.3527% (0.76 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 19.45 +/- 5.21 0.005% * 0.1574% (0.34 0.02 0.02) = 0.000% T HA PHE 91 - HB2 TYR 100 23.69 +/- 4.39 0.001% * 0.3695% (0.80 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 25.99 +/- 3.81 0.000% * 0.2069% (0.45 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 27.70 +/- 3.11 0.000% * 0.3351% (0.73 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 29.76 +/- 3.34 0.000% * 0.4003% (0.87 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 853 (4.42, 4.42, 59.02 ppm): 2 diagonal assignments: * HA TYR 107 - HA TYR 107 (0.85) kept HA SER 113 - HA SER 113 (0.59) kept Peak 854 (3.06, 4.42, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.31, residual support = 74.2: O T HB2 TYR 107 - HA TYR 107 2.90 +/- 0.11 99.996% * 97.9876% (0.92 4.31 74.23) = 100.000% kept HE2 LYS+ 34 - HA TYR 107 28.58 +/- 7.92 0.002% * 0.3941% (0.80 0.02 0.02) = 0.000% T HB2 TYR 107 - HA SER 113 19.01 +/- 1.16 0.001% * 0.2930% (0.60 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA SER 113 41.37 +/-10.53 0.000% * 0.2541% (0.52 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 107 37.97 +/- 7.50 0.000% * 0.2390% (0.49 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 107 37.90 +/- 7.59 0.000% * 0.2572% (0.52 0.02 0.02) = 0.000% T HB2 ASN 12 - HA TYR 107 39.91 +/-10.15 0.000% * 0.1550% (0.31 0.02 0.02) = 0.000% T HB2 ASN 12 - HA SER 113 51.51 +/-13.56 0.000% * 0.0999% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA SER 113 51.28 +/- 9.83 0.000% * 0.1659% (0.34 0.02 0.02) = 0.000% HB2 PHE 91 - HA SER 113 51.91 +/- 9.47 0.000% * 0.1541% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.94, 4.42, 59.02 ppm): 22 chemical-shift based assignments, quality = 0.915, support = 4.31, residual support = 74.2: O T HB3 TYR 107 - HA TYR 107 2.91 +/- 0.13 99.995% * 95.6539% (0.91 4.31 74.23) = 100.000% kept HE2 LYS+ 33 - HA TYR 107 26.44 +/- 6.88 0.002% * 0.4233% (0.87 0.02 0.02) = 0.000% T HB3 TYR 107 - HA SER 113 17.77 +/- 1.03 0.002% * 0.2860% (0.59 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 107 32.62 +/- 6.79 0.000% * 0.4013% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA SER 113 40.40 +/- 8.82 0.000% * 0.2729% (0.56 0.02 0.02) = 0.000% HB2 ASP- 30 - HA TYR 107 31.00 +/- 6.00 0.000% * 0.0784% (0.16 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 107 43.46 +/- 8.21 0.000% * 0.4465% (0.92 0.02 0.02) = 0.000% HG2 MET 26 - HA SER 113 45.40 +/-10.27 0.000% * 0.2588% (0.53 0.02 0.02) = 0.000% HB3 PHE 16 - HA TYR 107 41.73 +/-11.36 0.000% * 0.1116% (0.23 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 107 38.14 +/- 7.66 0.000% * 0.0690% (0.14 0.02 0.02) = 0.000% T HB3 PHE 16 - HA SER 113 50.42 +/-16.59 0.000% * 0.0719% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA TYR 107 47.52 +/- 7.08 0.000% * 0.4233% (0.87 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 107 50.65 +/- 8.70 0.000% * 0.3583% (0.74 0.02 0.02) = 0.000% HB2 ASP- 63 - HA TYR 107 37.59 +/- 4.58 0.000% * 0.0784% (0.16 0.02 0.02) = 0.000% HB2 PHE 51 - HA SER 113 54.40 +/-12.75 0.000% * 0.2879% (0.59 0.02 0.02) = 0.000% HB2 ASP- 70 - HA TYR 107 39.93 +/- 5.71 0.000% * 0.0784% (0.16 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA SER 113 44.47 +/- 8.91 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% HB2 ASP- 55 - HA SER 113 60.29 +/-14.17 0.000% * 0.2310% (0.48 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA SER 113 58.88 +/-11.84 0.000% * 0.2729% (0.56 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA SER 113 52.27 +/-10.24 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA SER 113 51.06 +/- 8.55 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% HB3 PHE 91 - HA SER 113 51.98 +/- 9.66 0.000% * 0.0445% (0.09 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 856 (2.95, 2.95, 38.63 ppm): 1 diagonal assignment: * HB3 TYR 107 - HB3 TYR 107 (0.98) kept Peak 857 (3.06, 3.06, 38.63 ppm): 2 diagonal assignments: * HB2 TYR 107 - HB2 TYR 107 (0.98) kept HB2 ASN 12 - HB2 ASN 12 (0.07) kept Peak 858 (3.06, 2.95, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 4.0, residual support = 74.2: O T HB2 TYR 107 - HB3 TYR 107 1.75 +/- 0.00 100.000% * 98.3370% (0.91 4.00 74.23) = 100.000% kept HE2 LYS+ 34 - HB3 TYR 107 29.02 +/- 8.03 0.000% * 0.5279% (0.98 0.02 0.02) = 0.000% T HB2 ASN 12 - HB3 TYR 107 40.48 +/-10.56 0.000% * 0.3016% (0.56 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 TYR 107 38.70 +/- 7.69 0.000% * 0.4071% (0.75 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB3 TYR 107 38.57 +/- 7.87 0.000% * 0.4265% (0.79 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 859 (2.95, 3.06, 38.63 ppm): 16 chemical-shift based assignments, quality = 0.984, support = 4.0, residual support = 74.2: O T HB3 TYR 107 - HB2 TYR 107 1.75 +/- 0.00 99.998% * 97.0081% (0.98 4.00 74.23) = 100.000% kept HB2 PHE 51 - HB2 ASN 12 13.49 +/- 0.38 0.000% * 0.0941% (0.19 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 TYR 107 26.09 +/- 6.52 0.000% * 0.4217% (0.86 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 ASN 12 12.47 +/- 0.89 0.001% * 0.0211% (0.04 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASN 12 12.40 +/- 0.25 0.001% * 0.0166% (0.03 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASN 12 17.83 +/- 0.82 0.000% * 0.0852% (0.17 0.02 0.02) = 0.000% HG2 MET 26 - HB2 TYR 107 32.13 +/- 6.44 0.000% * 0.4691% (0.95 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 ASN 12 20.51 +/- 0.60 0.000% * 0.0824% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASN 12 20.85 +/- 0.98 0.000% * 0.0824% (0.17 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASN 12 21.77 +/- 0.45 0.000% * 0.0917% (0.19 0.02 0.02) = 0.000% T HB3 TYR 107 - HB2 ASN 12 40.48 +/-10.56 0.000% * 0.0948% (0.19 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 TYR 107 43.03 +/- 8.19 0.000% * 0.4818% (0.98 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 TYR 107 37.77 +/- 7.68 0.000% * 0.1082% (0.22 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 TYR 107 41.46 +/-11.45 0.000% * 0.0851% (0.17 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 TYR 107 47.00 +/- 7.03 0.000% * 0.4217% (0.86 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 TYR 107 50.23 +/- 8.72 0.000% * 0.4360% (0.88 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 860 (7.07, 3.06, 38.63 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 4.46, residual support = 74.2: O QD TYR 107 - HB2 TYR 107 2.50 +/- 0.20 99.999% * 98.7823% (0.75 4.46 74.23) = 100.000% kept QD TYR 100 - HB2 TYR 107 19.29 +/- 1.77 0.001% * 0.3981% (0.68 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 ASN 12 22.96 +/- 0.95 0.000% * 0.1071% (0.18 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 TYR 107 30.91 +/- 3.81 0.000% * 0.5482% (0.93 0.02 0.02) = 0.000% QD TYR 100 - HB2 ASN 12 26.68 +/- 4.10 0.000% * 0.0778% (0.13 0.02 0.02) = 0.000% QD TYR 107 - HB2 ASN 12 35.94 +/- 9.33 0.000% * 0.0865% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.42, 2.95, 38.63 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 4.31, residual support = 74.2: O T HA TYR 107 - HB3 TYR 107 2.91 +/- 0.13 99.991% * 97.7866% (0.97 4.31 74.23) = 100.000% kept HA SER 103 - HB3 TYR 107 14.75 +/- 0.95 0.007% * 0.4585% (0.98 0.02 0.02) = 0.000% T HA SER 113 - HB3 TYR 107 17.77 +/- 1.03 0.002% * 0.4616% (0.98 0.02 0.02) = 0.000% HB THR 42 - HB3 TYR 107 28.86 +/- 7.63 0.000% * 0.4376% (0.93 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 TYR 107 44.85 +/- 6.68 0.000% * 0.3177% (0.68 0.02 0.02) = 0.000% HA TYR 77 - HB3 TYR 107 44.36 +/- 8.65 0.000% * 0.1578% (0.34 0.02 0.02) = 0.000% HA GLN 56 - HB3 TYR 107 49.88 +/- 8.33 0.000% * 0.2992% (0.64 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 TYR 107 42.56 +/- 5.93 0.000% * 0.0810% (0.17 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.89, 1.89, 36.37 ppm): 1 diagonal assignment: * HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept Peak 863 (2.19, 2.19, 36.37 ppm): 5 diagonal assignments: * HG2 GLU- 3 - HG2 GLU- 3 (0.95) kept QG GLU- 89 - QG GLU- 89 (0.78) kept QG GLU- 101 - QG GLU- 101 (0.74) kept QG GLU- 98 - QG GLU- 98 (0.52) kept HG3 GLU- 19 - HG3 GLU- 19 (0.17) kept Peak 864 (2.19, 1.89, 36.37 ppm): 13 chemical-shift based assignments, quality = 0.942, support = 3.64, residual support = 58.6: O HG2 GLU- 3 - HG3 GLU- 3 1.75 +/- 0.00 99.952% * 95.7990% (0.94 3.64 58.56) = 100.000% kept HB2 LEU 68 - HG3 GLU- 3 6.85 +/- 0.54 0.032% * 0.4756% (0.85 0.02 0.02) = 0.000% HG LEU 68 - HG3 GLU- 3 8.58 +/- 0.58 0.008% * 0.5118% (0.92 0.02 0.02) = 0.000% HB2 MET 26 - HG3 GLU- 3 9.54 +/- 0.41 0.004% * 0.5118% (0.92 0.02 0.02) = 0.000% HG2 PRO 23 - HG3 GLU- 3 9.25 +/- 0.20 0.005% * 0.1637% (0.29 0.02 0.02) = 0.000% HG3 GLU- 19 - HG3 GLU- 3 17.91 +/- 0.42 0.000% * 0.4756% (0.85 0.02 0.02) = 0.000% QG GLU- 98 - HG3 GLU- 3 23.40 +/- 2.53 0.000% * 0.3851% (0.69 0.02 0.02) = 0.000% HB ILE 48 - HG3 GLU- 3 17.88 +/- 0.42 0.000% * 0.0929% (0.17 0.02 0.02) = 0.000% QG GLU- 89 - HG3 GLU- 3 24.51 +/- 0.58 0.000% * 0.5118% (0.92 0.02 0.02) = 0.000% QG GLU- 101 - HG3 GLU- 3 27.39 +/- 4.03 0.000% * 0.4247% (0.76 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 GLU- 3 24.69 +/- 0.30 0.000% * 0.3851% (0.69 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 GLU- 3 22.76 +/- 0.34 0.000% * 0.1809% (0.32 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 GLU- 3 20.74 +/- 0.54 0.000% * 0.0818% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 865 (4.22, 1.89, 36.37 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 4.03, residual support = 58.6: O T HA GLU- 3 - HG3 GLU- 3 2.92 +/- 0.11 98.807% * 96.4711% (0.82 4.03 58.56) = 99.997% kept HB THR 2 - HG3 GLU- 3 7.64 +/- 0.21 0.332% * 0.4786% (0.82 0.02 21.70) = 0.002% HA THR 2 - HG3 GLU- 3 6.54 +/- 0.05 0.792% * 0.1882% (0.32 0.02 21.70) = 0.002% HA MET 26 - HG3 GLU- 3 10.47 +/- 0.21 0.048% * 0.1376% (0.24 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 3 12.14 +/- 0.27 0.020% * 0.1703% (0.29 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 3 27.50 +/- 3.21 0.000% * 0.4786% (0.82 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 3 27.76 +/- 1.04 0.000% * 0.4786% (0.82 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 3 30.01 +/- 4.12 0.000% * 0.3124% (0.54 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 3 30.05 +/- 0.74 0.000% * 0.5505% (0.95 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 3 24.70 +/- 0.43 0.000% * 0.1376% (0.24 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 3 58.54 +/-15.64 0.000% * 0.5219% (0.90 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 3 31.29 +/- 0.42 0.000% * 0.0747% (0.13 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 866 (4.22, 2.19, 36.37 ppm): 60 chemical-shift based assignments, quality = 0.743, support = 4.11, residual support = 48.1: O T HA GLU- 3 - HG2 GLU- 3 2.38 +/- 0.07 54.907% * 65.6192% (0.82 4.45 58.56) = 76.312% kept O T HA GLU- 101 - QG GLU- 101 2.60 +/- 0.56 43.094% * 25.9436% (0.48 3.00 14.41) = 23.680% kept HA LYS+ 99 - QG GLU- 98 4.95 +/- 0.48 0.808% * 0.2032% (0.57 0.02 7.05) = 0.003% HA LYS+ 99 - QG GLU- 101 7.45 +/- 1.28 0.355% * 0.2650% (0.74 0.02 0.02) = 0.002% T HA GLU- 101 - QG GLU- 98 6.90 +/- 1.69 0.382% * 0.1326% (0.37 0.02 0.02) = 0.001% HA THR 2 - HG2 GLU- 3 6.19 +/- 0.09 0.182% * 0.1160% (0.32 0.02 21.70) = 0.000% HB THR 2 - HG2 GLU- 3 7.43 +/- 0.18 0.062% * 0.2950% (0.82 0.02 21.70) = 0.000% HA LYS+ 92 - QG GLU- 89 9.85 +/- 1.10 0.025% * 0.2442% (0.68 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 101 15.98 +/- 5.29 0.020% * 0.3048% (0.85 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 98 13.88 +/- 3.14 0.024% * 0.2032% (0.57 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 89 9.72 +/- 1.23 0.016% * 0.2809% (0.78 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 98 10.15 +/- 2.03 0.042% * 0.0584% (0.16 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 101 18.67 +/- 4.24 0.007% * 0.2650% (0.74 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 89 8.76 +/- 1.09 0.030% * 0.0381% (0.11 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 98 14.57 +/- 2.66 0.004% * 0.2338% (0.65 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 101 17.65 +/- 5.58 0.015% * 0.0413% (0.12 0.02 0.02) = 0.000% T HA MET 26 - HG2 GLU- 3 11.97 +/- 0.17 0.004% * 0.0848% (0.24 0.02 0.02) = 0.000% HA1 GLY 76 - HG2 GLU- 3 12.74 +/- 0.33 0.002% * 0.1050% (0.29 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 19 10.52 +/- 1.70 0.013% * 0.0199% (0.06 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 98 14.69 +/- 2.84 0.002% * 0.0584% (0.16 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 101 16.37 +/- 2.59 0.002% * 0.0762% (0.21 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 98 15.87 +/- 3.16 0.003% * 0.0317% (0.09 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 89 14.78 +/- 1.30 0.001% * 0.0702% (0.20 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 101 18.58 +/- 3.94 0.001% * 0.0762% (0.21 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 89 21.38 +/- 3.10 0.000% * 0.2442% (0.68 0.02 0.02) = 0.000% HB THR 2 - HG3 GLU- 19 17.65 +/- 1.56 0.000% * 0.0561% (0.16 0.02 0.02) = 0.000% T HA GLU- 101 - QG GLU- 89 23.82 +/- 4.03 0.000% * 0.1594% (0.45 0.02 0.02) = 0.000% T HA GLU- 3 - HG3 GLU- 19 17.65 +/- 0.25 0.000% * 0.0561% (0.16 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 89 19.34 +/- 0.76 0.000% * 0.0869% (0.24 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 98 24.66 +/- 2.83 0.000% * 0.2032% (0.57 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 98 24.88 +/- 3.07 0.000% * 0.2032% (0.57 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 101 27.60 +/- 4.42 0.000% * 0.2650% (0.74 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 89 20.59 +/- 0.62 0.000% * 0.0702% (0.20 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 101 28.21 +/- 4.31 0.000% * 0.2650% (0.74 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 89 26.18 +/- 0.51 0.000% * 0.2442% (0.68 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 GLU- 3 28.99 +/- 3.34 0.000% * 0.2950% (0.82 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 89 27.91 +/- 0.67 0.000% * 0.2442% (0.68 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 98 24.24 +/- 3.23 0.000% * 0.0799% (0.22 0.02 0.02) = 0.000% HA LYS+ 92 - HG2 GLU- 3 29.43 +/- 1.09 0.000% * 0.2950% (0.82 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 101 27.25 +/- 4.71 0.000% * 0.1042% (0.29 0.02 0.02) = 0.000% HA THR 2 - HG3 GLU- 19 19.46 +/- 0.39 0.000% * 0.0220% (0.06 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 19 18.51 +/- 0.56 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% HB THR 85 - HG2 GLU- 3 31.75 +/- 0.73 0.000% * 0.3393% (0.95 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 19 24.89 +/- 0.87 0.000% * 0.0645% (0.18 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 GLU- 3 31.45 +/- 4.25 0.000% * 0.1925% (0.54 0.02 0.02) = 0.000% HA GLU- 94 - HG2 GLU- 3 26.32 +/- 0.48 0.000% * 0.0848% (0.24 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 89 28.29 +/- 0.49 0.000% * 0.0960% (0.27 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 98 27.25 +/- 1.91 0.000% * 0.0723% (0.20 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 19 27.75 +/- 0.89 0.000% * 0.0561% (0.16 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 101 30.90 +/- 3.58 0.000% * 0.0943% (0.26 0.02 0.02) = 0.000% HA ALA 116 - HG2 GLU- 3 59.06 +/-16.22 0.000% * 0.3217% (0.90 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 101 40.91 +/- 2.92 0.000% * 0.2890% (0.81 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 19 30.92 +/- 2.65 0.000% * 0.0561% (0.16 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 19 32.06 +/- 3.43 0.000% * 0.0366% (0.10 0.02 0.02) = 0.000% HA THR 85 - HG2 GLU- 3 32.99 +/- 0.40 0.000% * 0.0460% (0.13 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 98 46.37 +/- 4.46 0.000% * 0.2216% (0.62 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 89 53.65 +/-10.73 0.000% * 0.2663% (0.74 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 19 28.65 +/- 0.56 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 19 26.08 +/- 0.45 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 19 54.91 +/-16.66 0.000% * 0.0611% (0.17 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 867 (1.79, 1.79, 30.54 ppm): 1 diagonal assignment: * QB GLU- 3 - QB GLU- 3 (0.98) kept Peak 868 (4.94, 4.94, 56.10 ppm): 1 diagonal assignment: * HA GLU- 19 - HA GLU- 19 (0.73) kept Peak 869 (1.81, 4.94, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.609, support = 0.0185, residual support = 0.0185: HG LEU 35 - HA GLU- 19 9.69 +/- 0.43 62.089% * 23.3446% (0.66 0.02 0.02) = 66.440% kept HB2 LEU 35 - HA GLU- 19 11.34 +/- 0.44 24.507% * 23.3446% (0.66 0.02 0.02) = 26.224% kept HB3 MET 46 - HA GLU- 19 16.81 +/- 0.57 2.345% * 26.9723% (0.76 0.02 0.02) = 2.899% HB2 LEU 50 - HA GLU- 19 14.74 +/- 0.40 5.103% * 8.6262% (0.24 0.02 0.02) = 2.018% HG2 LYS+ 32 - HA GLU- 19 16.09 +/- 0.39 2.985% * 11.4900% (0.32 0.02 0.02) = 1.572% QB GLU- 3 - HA GLU- 19 16.12 +/- 0.13 2.971% * 6.2223% (0.18 0.02 0.02) = 0.847% Distance limit 4.87 A violated in 20 structures by 4.30 A, eliminated. Peak unassigned. Peak 870 (1.93, 4.94, 56.10 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 4.9, residual support = 101.4: O T HB3 GLU- 19 - HA GLU- 19 2.74 +/- 0.34 99.990% * 98.8037% (0.79 4.90 101.37) = 100.000% kept HB2 LEU 71 - HA GLU- 19 16.74 +/- 0.29 0.002% * 0.3379% (0.66 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 19 18.04 +/- 0.56 0.001% * 0.3092% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 19 16.06 +/- 0.43 0.003% * 0.0901% (0.18 0.02 0.02) = 0.000% HB2 MET 46 - HA GLU- 19 16.45 +/- 0.55 0.003% * 0.0801% (0.16 0.02 0.02) = 0.000% T QB GLU- 94 - HA GLU- 19 23.43 +/- 0.98 0.000% * 0.2128% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 19 22.87 +/- 0.25 0.000% * 0.1663% (0.32 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 871 (2.00, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 4.9, residual support = 101.4: O T HB2 GLU- 19 - HA GLU- 19 2.54 +/- 0.05 98.477% * 97.5552% (0.79 4.90 101.37) = 99.995% kept HB ILE 9 - HA GLU- 19 5.37 +/- 0.28 1.198% * 0.3574% (0.71 0.02 0.02) = 0.004% HG2 PRO 17 - HA GLU- 19 7.41 +/- 0.20 0.163% * 0.2417% (0.48 0.02 0.02) = 0.000% HB ILE 79 - HA GLU- 19 7.70 +/- 0.39 0.137% * 0.0789% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 19 10.76 +/- 0.27 0.018% * 0.3046% (0.60 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 19 14.12 +/- 0.22 0.003% * 0.3906% (0.77 0.02 0.02) = 0.000% T HG3 MET 46 - HA GLU- 19 16.16 +/- 0.32 0.002% * 0.2738% (0.54 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 19 19.03 +/- 0.71 0.001% * 0.1940% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 19 16.77 +/- 0.66 0.001% * 0.0789% (0.16 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 19 29.89 +/- 4.57 0.000% * 0.3846% (0.76 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 19 25.94 +/- 2.74 0.000% * 0.0789% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 19 50.47 +/-15.32 0.000% * 0.0615% (0.12 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.27, 4.94, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 4.64, residual support = 101.4: O T HG2 GLU- 19 - HA GLU- 19 3.36 +/- 0.28 99.800% * 98.9946% (0.79 4.64 101.37) = 99.999% kept HB3 TYR 22 - HA GLU- 19 9.82 +/- 0.10 0.178% * 0.3703% (0.68 0.02 0.02) = 0.001% HB2 GLN 49 - HA GLU- 19 14.16 +/- 0.44 0.021% * 0.2933% (0.54 0.02 0.02) = 0.000% HB VAL 84 - HA GLU- 19 21.52 +/- 0.36 0.002% * 0.3419% (0.63 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 873 (2.18, 4.94, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.78, support = 4.9, residual support = 101.4: O T HG3 GLU- 19 - HA GLU- 19 3.05 +/- 0.64 99.916% * 96.7251% (0.78 4.90 101.37) = 100.000% kept HG LEU 68 - HA GLU- 19 14.14 +/- 0.66 0.018% * 0.3771% (0.74 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 19 14.51 +/- 0.36 0.016% * 0.3951% (0.78 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 19 14.38 +/- 0.34 0.016% * 0.3771% (0.74 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 19 17.32 +/- 0.52 0.005% * 0.3771% (0.74 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 19 16.43 +/- 0.22 0.007% * 0.2739% (0.54 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 19 17.40 +/- 0.32 0.005% * 0.3575% (0.71 0.02 0.02) = 0.000% T HB ILE 48 - HA GLU- 19 15.59 +/- 0.37 0.010% * 0.1787% (0.35 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 19 17.38 +/- 0.43 0.005% * 0.1496% (0.30 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 19 25.21 +/- 1.96 0.001% * 0.3908% (0.77 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 19 27.56 +/- 3.73 0.000% * 0.3978% (0.79 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 874 (1.93, 1.93, 30.54 ppm): 2 diagonal assignments: * HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept QB GLU- 94 - QB GLU- 94 (0.06) kept Peak 875 (2.00, 2.00, 30.54 ppm): 2 diagonal assignments: * HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept HG3 MET 46 - HG3 MET 46 (0.34) kept Peak 876 (2.27, 2.27, 36.04 ppm): 1 diagonal assignment: * HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept Peak 877 (2.19, 2.19, 36.04 ppm): 3 diagonal assignments: * HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept HG2 GLU- 3 - HG2 GLU- 3 (0.38) kept QG GLU- 101 - QG GLU- 101 (0.19) kept Peak 878 (3.94, 3.94, 61.28 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (0.73) kept Peak 879 (1.96, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 6.18, residual support = 135.1: O T HB3 GLU- 36 - HA GLU- 36 2.94 +/- 0.03 88.800% * 98.8755% (0.72 6.18 135.20) = 99.961% kept HB2 MET 46 - HA GLU- 36 4.32 +/- 0.46 10.881% * 0.3087% (0.69 0.02 0.02) = 0.038% HB2 LYS+ 33 - HA GLU- 36 7.58 +/- 0.24 0.312% * 0.2726% (0.61 0.02 4.18) = 0.001% T HG3 PRO 23 - HA GLU- 36 16.30 +/- 0.24 0.003% * 0.3199% (0.72 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLU- 36 17.03 +/- 0.31 0.002% * 0.1007% (0.23 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 36 18.09 +/- 0.34 0.002% * 0.1225% (0.27 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 880 (2.76, 3.94, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 5.88, residual support = 135.2: O T HG2 GLU- 36 - HA GLU- 36 3.42 +/- 0.22 99.815% * 99.5133% (0.73 5.88 135.20) = 100.000% kept QB ASN 88 - HA GLU- 36 9.96 +/- 0.19 0.175% * 0.1531% (0.33 0.02 0.02) = 0.000% HB2 TYR 5 - HA GLU- 36 17.60 +/- 0.41 0.006% * 0.1933% (0.41 0.02 0.02) = 0.000% HB2 ASP- 6 - HA GLU- 36 18.78 +/- 0.20 0.004% * 0.1404% (0.30 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.18, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.46, support = 5.79, residual support = 135.2: O T HB2 GLU- 36 - HA GLU- 36 2.28 +/- 0.01 87.167% * 61.7007% (0.47 5.83 135.20) = 92.180% kept O T HG3 GLU- 36 - HA GLU- 36 3.16 +/- 0.18 12.808% * 35.6234% (0.30 5.30 135.20) = 7.820% kept QG GLU- 89 - HA GLU- 36 11.25 +/- 0.80 0.007% * 0.3157% (0.71 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 36 10.15 +/- 0.26 0.011% * 0.1345% (0.30 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 36 16.88 +/- 3.98 0.002% * 0.3242% (0.73 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 36 15.10 +/- 1.68 0.001% * 0.3157% (0.71 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 36 14.71 +/- 0.32 0.001% * 0.3157% (0.71 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 36 15.30 +/- 0.45 0.001% * 0.3157% (0.71 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 36 16.47 +/- 0.93 0.001% * 0.3264% (0.73 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 36 17.20 +/- 0.40 0.000% * 0.3264% (0.73 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 36 24.46 +/- 0.33 0.000% * 0.3019% (0.68 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.76, 2.76, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept Peak 883 (2.20, 2.20, 37.66 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept Peak 884 (2.21, 2.76, 37.66 ppm): 12 chemical-shift based assignments, quality = 0.977, support = 5.06, residual support = 135.2: O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.997% * 97.9985% (0.98 5.06 135.20) = 100.000% kept QG GLU- 101 - HG2 GLU- 36 15.60 +/- 3.98 0.002% * 0.1198% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 36 14.10 +/- 0.88 0.000% * 0.2043% (0.52 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 36 15.22 +/- 0.51 0.000% * 0.2043% (0.52 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 36 14.75 +/- 1.72 0.000% * 0.0968% (0.24 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 36 16.80 +/- 0.46 0.000% * 0.3109% (0.78 0.02 0.02) = 0.000% HG2 GLN 49 - HG2 GLU- 36 16.65 +/- 0.64 0.000% * 0.2198% (0.55 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 36 16.72 +/- 0.36 0.000% * 0.2043% (0.52 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 GLU- 36 17.59 +/- 1.20 0.000% * 0.1596% (0.40 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 36 18.71 +/- 0.38 0.000% * 0.1596% (0.40 0.02 0.02) = 0.000% QG GLU- 94 - HG2 GLU- 36 17.66 +/- 1.22 0.000% * 0.0864% (0.22 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 GLU- 36 25.50 +/- 0.47 0.000% * 0.2355% (0.59 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.96, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.62, residual support = 135.2: O T HB3 GLU- 36 - HG2 GLU- 36 2.60 +/- 0.14 99.391% * 98.7703% (0.98 5.62 135.20) = 99.998% kept HB2 MET 46 - HG2 GLU- 36 7.07 +/- 0.60 0.315% * 0.3161% (0.88 0.02 0.02) = 0.001% HB2 LYS+ 33 - HG2 GLU- 36 6.92 +/- 0.47 0.292% * 0.3161% (0.88 0.02 4.18) = 0.001% HG3 PRO 23 - HG2 GLU- 36 16.50 +/- 0.43 0.002% * 0.3517% (0.98 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 GLU- 36 20.13 +/- 0.32 0.000% * 0.1580% (0.44 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 GLU- 36 19.01 +/- 0.34 0.001% * 0.0879% (0.24 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.96, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.08, residual support = 135.2: O HB3 GLU- 36 - HG3 GLU- 36 3.02 +/- 0.07 97.789% * 98.6429% (0.98 5.08 135.20) = 99.992% kept T HB2 MET 46 - HG3 GLU- 36 6.26 +/- 0.67 1.719% * 0.3488% (0.88 0.02 0.02) = 0.006% HB2 LYS+ 33 - HG3 GLU- 36 7.39 +/- 0.40 0.487% * 0.3488% (0.88 0.02 4.18) = 0.002% T HG3 PRO 23 - HG3 GLU- 36 17.37 +/- 0.21 0.003% * 0.3881% (0.98 0.02 0.02) = 0.000% HG2 PRO 17 - HG3 GLU- 36 20.77 +/- 0.49 0.001% * 0.1744% (0.44 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLU- 36 19.13 +/- 0.31 0.002% * 0.0970% (0.24 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.76, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 5.06, residual support = 135.2: O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.999% * 99.4106% (0.98 5.06 135.20) = 100.000% kept QB ASN 88 - HG3 GLU- 36 11.64 +/- 0.40 0.001% * 0.2068% (0.52 0.02 0.02) = 0.000% HB2 TYR 5 - HG3 GLU- 36 19.94 +/- 0.43 0.000% * 0.1913% (0.48 0.02 0.02) = 0.000% HB2 ASP- 6 - HG3 GLU- 36 21.18 +/- 0.32 0.000% * 0.1913% (0.48 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 888 (3.94, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 5.3, residual support = 135.2: O T HA GLU- 36 - HG3 GLU- 36 3.16 +/- 0.18 99.861% * 98.8461% (0.95 5.30 135.20) = 100.000% kept QA GLY 86 - HG3 GLU- 36 10.38 +/- 0.83 0.088% * 0.2807% (0.71 0.02 0.02) = 0.000% QA GLY 87 - HG3 GLU- 36 13.52 +/- 0.41 0.017% * 0.3657% (0.93 0.02 0.02) = 0.000% HA LEU 28 - HG3 GLU- 36 12.61 +/- 0.34 0.027% * 0.2034% (0.52 0.02 0.02) = 0.000% T HD3 PRO 23 - HG3 GLU- 36 16.03 +/- 0.20 0.006% * 0.1589% (0.40 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 GLU- 36 24.30 +/- 0.36 0.001% * 0.1451% (0.37 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.88, residual support = 135.2: O T HA GLU- 36 - HG2 GLU- 36 3.42 +/- 0.22 99.846% * 99.0443% (0.98 5.88 135.20) = 100.000% kept QA GLY 86 - HG2 GLU- 36 11.50 +/- 0.89 0.075% * 0.2047% (0.59 0.02 0.02) = 0.000% HA LEU 28 - HG2 GLU- 36 12.52 +/- 0.36 0.047% * 0.2184% (0.63 0.02 0.02) = 0.000% QA GLY 87 - HG2 GLU- 36 14.72 +/- 0.40 0.016% * 0.3346% (0.97 0.02 0.02) = 0.000% HD3 PRO 23 - HG2 GLU- 36 15.13 +/- 0.40 0.015% * 0.1042% (0.30 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 GLU- 36 23.69 +/- 0.34 0.001% * 0.0939% (0.27 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 890 (2.17, 2.17, 30.22 ppm): 1 diagonal assignment: * HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept Peak 891 (1.97, 1.97, 30.22 ppm): 1 diagonal assignment: * HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept Peak 892 (2.76, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 5.5, residual support = 135.2: O HG2 GLU- 36 - HB2 GLU- 36 3.02 +/- 0.07 99.956% * 99.3999% (0.89 5.50 135.20) = 100.000% kept QB ASN 88 - HB2 GLU- 36 11.17 +/- 0.25 0.040% * 0.2383% (0.59 0.02 0.02) = 0.000% HB2 TYR 5 - HB2 GLU- 36 18.03 +/- 0.40 0.002% * 0.1383% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HB2 GLU- 36 19.77 +/- 0.16 0.001% * 0.2235% (0.55 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.76, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 5.62, residual support = 135.2: O T HG2 GLU- 36 - HB3 GLU- 36 2.60 +/- 0.14 99.989% * 99.4119% (0.89 5.62 135.20) = 100.000% kept QB ASN 88 - HB3 GLU- 36 12.40 +/- 0.23 0.009% * 0.2336% (0.59 0.02 0.02) = 0.000% HB2 TYR 5 - HB3 GLU- 36 17.18 +/- 0.36 0.001% * 0.1355% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HB3 GLU- 36 18.75 +/- 0.16 0.001% * 0.2190% (0.55 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 894 (3.94, 1.97, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 6.18, residual support = 135.2: O T HA GLU- 36 - HB3 GLU- 36 2.94 +/- 0.03 99.892% * 99.0903% (0.90 6.18 135.20) = 100.000% kept HA LEU 28 - HB3 GLU- 36 9.97 +/- 0.30 0.067% * 0.2079% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HB3 GLU- 36 12.12 +/- 0.62 0.022% * 0.1949% (0.55 0.02 0.02) = 0.000% QA GLY 87 - HB3 GLU- 36 14.87 +/- 0.23 0.006% * 0.3185% (0.90 0.02 0.02) = 0.000% T HD3 PRO 23 - HB3 GLU- 36 13.09 +/- 0.18 0.013% * 0.0992% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 GLU- 36 21.94 +/- 0.30 0.001% * 0.0893% (0.25 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 895 (3.94, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.83, residual support = 135.2: O T HA GLU- 36 - HB2 GLU- 36 2.28 +/- 0.01 99.974% * 99.0363% (0.90 5.83 135.20) = 100.000% kept HA LEU 28 - HB2 GLU- 36 10.29 +/- 0.35 0.012% * 0.2202% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HB2 GLU- 36 10.74 +/- 0.59 0.010% * 0.2065% (0.55 0.02 0.02) = 0.000% QA GLY 87 - HB2 GLU- 36 13.41 +/- 0.24 0.002% * 0.3374% (0.90 0.02 0.02) = 0.000% HD3 PRO 23 - HB2 GLU- 36 14.34 +/- 0.28 0.002% * 0.1051% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 GLU- 36 22.55 +/- 0.33 0.000% * 0.0946% (0.25 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.97, 2.17, 30.22 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 5.61, residual support = 135.2: O T HB3 GLU- 36 - HB2 GLU- 36 1.75 +/- 0.00 99.324% * 98.7107% (0.90 5.61 135.20) = 99.998% kept HB2 MET 46 - HB2 GLU- 36 4.35 +/- 0.52 0.604% * 0.2944% (0.76 0.02 0.02) = 0.002% HB2 LYS+ 33 - HB2 GLU- 36 5.97 +/- 0.45 0.071% * 0.3335% (0.86 0.02 4.18) = 0.000% HG3 PRO 23 - HB2 GLU- 36 15.71 +/- 0.32 0.000% * 0.3517% (0.90 0.02 0.02) = 0.000% T HB3 MET 26 - HB2 GLU- 36 14.09 +/- 0.40 0.000% * 0.0544% (0.14 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 36 16.79 +/- 0.36 0.000% * 0.0698% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 GLU- 36 20.09 +/- 0.32 0.000% * 0.1855% (0.48 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 897 (2.17, 1.97, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.888, support = 5.61, residual support = 135.2: O T HB2 GLU- 36 - HB3 GLU- 36 1.75 +/- 0.00 99.994% * 97.7383% (0.89 5.61 135.20) = 100.000% kept HB ILE 48 - HB3 GLU- 36 10.79 +/- 0.27 0.002% * 0.2968% (0.76 0.02 0.02) = 0.000% QG GLU- 101 - HB3 GLU- 36 15.31 +/- 3.65 0.002% * 0.2968% (0.76 0.02 0.02) = 0.000% QG GLU- 98 - HB3 GLU- 36 13.56 +/- 1.69 0.001% * 0.3186% (0.81 0.02 0.02) = 0.000% T HB2 MET 26 - HB3 GLU- 36 13.01 +/- 0.33 0.001% * 0.2155% (0.55 0.02 0.02) = 0.000% QG GLU- 89 - HB3 GLU- 36 13.52 +/- 0.81 0.001% * 0.2155% (0.55 0.02 0.02) = 0.000% T HG LEU 68 - HB3 GLU- 36 14.32 +/- 0.26 0.000% * 0.2155% (0.55 0.02 0.02) = 0.000% HB2 LEU 68 - HB3 GLU- 36 16.33 +/- 0.30 0.000% * 0.2580% (0.66 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 GLU- 36 16.99 +/- 1.08 0.000% * 0.2580% (0.66 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 GLU- 36 23.35 +/- 0.26 0.000% * 0.1869% (0.48 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 898 (4.89, 4.89, 55.13 ppm): 1 diagonal assignment: * HA GLU- 60 - HA GLU- 60 (0.94) kept Peak 899 (2.34, 4.89, 55.13 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 76.5: O T HG2 GLU- 60 - HA GLU- 60 2.54 +/- 0.30 100.000% *100.0000% (0.87 4.00 76.46) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.937, support = 4.0, residual support = 76.4: O T HG3 GLU- 60 - HA GLU- 60 2.74 +/- 0.31 63.519% * 95.9486% (0.94 4.00 76.46) = 99.935% kept HG3 GLN 49 - HA GLU- 60 3.24 +/- 0.74 36.431% * 0.1078% (0.21 0.02 7.13) = 0.064% HB ILE 79 - HA GLU- 60 10.46 +/- 0.37 0.021% * 0.3699% (0.72 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 60 12.02 +/- 1.16 0.016% * 0.4744% (0.93 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 60 15.31 +/- 0.39 0.002% * 0.4043% (0.79 0.02 0.02) = 0.000% QB MET 18 - HA GLU- 60 14.95 +/- 0.34 0.003% * 0.2936% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 60 16.96 +/- 0.35 0.001% * 0.4579% (0.90 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 60 15.31 +/- 0.89 0.002% * 0.2170% (0.42 0.02 0.02) = 0.000% QG MET 96 - HA GLU- 60 15.34 +/- 1.01 0.002% * 0.1817% (0.36 0.02 0.02) = 0.000% HB VAL 97 - HA GLU- 60 16.64 +/- 1.93 0.002% * 0.2170% (0.42 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 60 19.21 +/- 2.19 0.001% * 0.3699% (0.72 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 60 20.20 +/- 0.42 0.000% * 0.2740% (0.54 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 60 26.43 +/- 3.53 0.000% * 0.3515% (0.69 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 60 55.77 +/-10.22 0.000% * 0.3325% (0.65 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.87, 4.89, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.946, support = 4.47, residual support = 76.5: O T QB GLU- 60 - HA GLU- 60 2.47 +/- 0.09 99.649% * 97.2060% (0.95 4.48 76.46) = 99.999% kept HB2 LYS+ 58 - HA GLU- 60 7.02 +/- 0.29 0.197% * 0.3896% (0.85 0.02 1.02) = 0.001% QB GLU- 89 - HA GLU- 60 8.06 +/- 0.49 0.089% * 0.2635% (0.57 0.02 0.02) = 0.000% QB LYS+ 32 - HA GLU- 60 9.17 +/- 0.40 0.040% * 0.2286% (0.50 0.02 0.02) = 0.000% HB VAL 82 - HA GLU- 60 10.45 +/- 0.66 0.019% * 0.2286% (0.50 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 60 14.17 +/- 0.53 0.003% * 0.2984% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 60 16.79 +/- 0.30 0.001% * 0.4335% (0.94 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 60 17.65 +/- 2.05 0.001% * 0.3629% (0.79 0.02 0.02) = 0.000% HG3 PRO 17 - HA GLU- 60 18.46 +/- 0.64 0.001% * 0.2460% (0.54 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 60 19.69 +/- 0.41 0.000% * 0.1482% (0.32 0.02 0.02) = 0.000% T QB GLU- 101 - HA GLU- 60 22.93 +/- 3.06 0.000% * 0.1948% (0.42 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 902 (2.34, 2.34, 37.01 ppm): 1 diagonal assignment: * HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept Peak 903 (2.02, 2.02, 37.01 ppm): 1 diagonal assignment: * HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept Peak 904 (2.34, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 4.0, residual support = 76.5: O T HG2 GLU- 60 - HG3 GLU- 60 1.75 +/- 0.00 100.000% *100.0000% (0.51 4.00 76.46) = 100.000% kept Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.02, 2.34, 37.01 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 4.0, residual support = 76.5: O T HG3 GLU- 60 - HG2 GLU- 60 1.75 +/- 0.00 98.393% * 95.8550% (0.57 4.00 76.46) = 99.997% kept HG3 GLN 49 - HG2 GLU- 60 4.25 +/- 1.02 1.600% * 0.1649% (0.20 0.02 7.13) = 0.003% HG3 MET 46 - HG2 GLU- 60 10.34 +/- 1.07 0.003% * 0.4337% (0.51 0.02 0.02) = 0.000% HB ILE 79 - HG2 GLU- 60 11.14 +/- 0.39 0.002% * 0.4337% (0.51 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLU- 60 15.72 +/- 2.33 0.000% * 0.2933% (0.35 0.02 0.02) = 0.000% QB MET 18 - HG2 GLU- 60 14.86 +/- 0.39 0.000% * 0.3695% (0.44 0.02 0.02) = 0.000% QG MET 96 - HG2 GLU- 60 14.69 +/- 1.41 0.000% * 0.2544% (0.30 0.02 0.02) = 0.000% HB ILE 9 - HG2 GLU- 60 15.18 +/- 0.46 0.000% * 0.3322% (0.39 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLU- 60 18.15 +/- 2.81 0.000% * 0.4337% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLU- 60 16.66 +/- 0.54 0.000% * 0.4039% (0.48 0.02 0.02) = 0.000% HB3 MET 26 - HG2 GLU- 60 16.08 +/- 0.95 0.000% * 0.1492% (0.18 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 GLU- 60 20.77 +/- 0.47 0.000% * 0.1988% (0.24 0.02 0.02) = 0.000% QG MET 102 - HG2 GLU- 60 25.21 +/- 4.09 0.000% * 0.2738% (0.32 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLU- 60 54.94 +/- 9.97 0.000% * 0.4039% (0.48 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.86, 2.34, 37.01 ppm): 12 chemical-shift based assignments, quality = 0.552, support = 4.48, residual support = 76.5: O T QB GLU- 60 - HG2 GLU- 60 2.36 +/- 0.10 99.532% * 97.1242% (0.55 4.48 76.46) = 99.999% kept QB GLU- 89 - HG2 GLU- 60 6.43 +/- 0.51 0.282% * 0.2016% (0.26 0.02 0.02) = 0.001% QB LYS+ 32 - HG2 GLU- 60 8.26 +/- 0.65 0.059% * 0.3090% (0.39 0.02 0.02) = 0.000% HB VAL 82 - HG2 GLU- 60 8.97 +/- 0.80 0.044% * 0.3090% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 GLU- 60 9.43 +/- 0.44 0.028% * 0.4409% (0.56 0.02 1.02) = 0.000% HB2 LEU 50 - HG2 GLU- 60 8.57 +/- 0.41 0.049% * 0.0788% (0.10 0.02 0.02) = 0.000% HB VAL 39 - HG2 GLU- 60 12.70 +/- 0.61 0.004% * 0.2366% (0.30 0.02 0.02) = 0.000% QB GLU- 98 - HG2 GLU- 60 16.65 +/- 2.34 0.001% * 0.3090% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 GLU- 60 18.53 +/- 0.36 0.000% * 0.4255% (0.54 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 GLU- 60 18.84 +/- 0.67 0.000% * 0.3266% (0.42 0.02 0.02) = 0.000% T QB GLU- 101 - HG2 GLU- 60 21.73 +/- 3.47 0.000% * 0.1388% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLU- 60 21.36 +/- 0.44 0.000% * 0.1001% (0.13 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.87, 2.02, 37.01 ppm): 11 chemical-shift based assignments, quality = 0.514, support = 4.47, residual support = 76.5: O QB GLU- 60 - HG3 GLU- 60 2.42 +/- 0.10 99.709% * 97.2060% (0.51 4.47 76.46) = 99.999% kept QB GLU- 89 - HG3 GLU- 60 7.42 +/- 0.69 0.136% * 0.2635% (0.31 0.02 0.02) = 0.000% QB LYS+ 32 - HG3 GLU- 60 8.03 +/- 0.61 0.093% * 0.2286% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 GLU- 60 9.52 +/- 0.40 0.030% * 0.3896% (0.46 0.02 1.02) = 0.000% HB VAL 82 - HG3 GLU- 60 10.14 +/- 0.94 0.024% * 0.2286% (0.27 0.02 0.02) = 0.000% HB VAL 39 - HG3 GLU- 60 13.29 +/- 0.64 0.004% * 0.2984% (0.35 0.02 0.02) = 0.000% QB GLU- 98 - HG3 GLU- 60 15.73 +/- 2.11 0.002% * 0.3629% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG3 GLU- 60 17.70 +/- 0.59 0.001% * 0.4335% (0.51 0.02 0.02) = 0.000% QB GLU- 101 - HG3 GLU- 60 21.09 +/- 3.15 0.000% * 0.1948% (0.23 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 GLU- 60 19.97 +/- 0.83 0.000% * 0.2460% (0.29 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLU- 60 20.86 +/- 0.70 0.000% * 0.1482% (0.18 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 908 (4.90, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.504, support = 4.0, residual support = 76.5: O T HA GLU- 60 - HG3 GLU- 60 2.74 +/- 0.31 100.000% *100.0000% (0.50 4.00 76.46) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 76.5: O T HA GLU- 60 - HG2 GLU- 60 2.54 +/- 0.30 100.000% *100.0000% (0.56 4.00 76.46) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.87, 1.87, 30.87 ppm): 2 diagonal assignments: * QB GLU- 60 - QB GLU- 60 (0.96) kept QB GLU- 101 - QB GLU- 101 (0.10) kept Peak 911 (2.34, 1.87, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.48, residual support = 76.5: O T HG2 GLU- 60 - QB GLU- 60 2.36 +/- 0.10 100.000% * 99.8735% (0.92 4.48 76.46) = 100.000% kept T HG2 GLU- 60 - QB GLU- 101 21.73 +/- 3.47 0.000% * 0.1265% (0.26 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 912 (4.84, 4.84, 59.99 ppm): 1 diagonal assignment: * HA THR 10 - HA THR 10 (0.77) kept Peak 913 (1.01, 4.84, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.67, residual support = 43.8: O T QG2 THR 10 - HA THR 10 2.77 +/- 0.09 99.555% * 97.9133% (0.79 3.67 43.81) = 99.998% kept QG1 VAL 38 - HA THR 10 7.13 +/- 0.52 0.391% * 0.5051% (0.74 0.02 0.02) = 0.002% T QG2 THR 41 - HA THR 10 10.29 +/- 0.17 0.039% * 0.1057% (0.16 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 10 13.47 +/- 0.85 0.009% * 0.4632% (0.68 0.02 0.02) = 0.000% QG2 THR 62 - HA THR 10 13.78 +/- 0.63 0.007% * 0.4789% (0.70 0.02 0.02) = 0.000% QG2 THR 106 - HA THR 10 31.42 +/- 8.18 0.000% * 0.5339% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 914 (4.55, 4.84, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 2.31, residual support = 43.8: O T HB THR 10 - HA THR 10 2.97 +/- 0.04 99.944% * 97.4891% (0.78 2.31 43.81) = 100.000% kept HA LYS+ 20 - HA THR 10 10.87 +/- 0.11 0.042% * 0.4144% (0.38 0.02 0.02) = 0.000% HA SER 45 - HA THR 10 16.84 +/- 0.17 0.003% * 0.4479% (0.41 0.02 0.02) = 0.000% HA PHE 91 - HA THR 10 17.66 +/- 1.58 0.003% * 0.4820% (0.44 0.02 0.02) = 0.000% HA THR 41 - HA THR 10 14.77 +/- 0.22 0.007% * 0.1491% (0.14 0.02 0.02) = 0.000% HA PRO 23 - HA THR 10 18.86 +/- 0.07 0.002% * 0.2123% (0.20 0.02 0.02) = 0.000% HA TYR 100 - HA THR 10 29.13 +/- 3.04 0.000% * 0.8053% (0.74 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.55, 4.55, 29.90 ppm): 1 diagonal assignment: * HB THR 10 - HB THR 10 (1.00) kept Peak 916 (1.01, 4.55, 29.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 43.8: O T QG2 THR 10 - HB THR 10 2.15 +/- 0.01 99.964% * 97.5921% (1.00 3.17 43.81) = 100.000% kept QG1 VAL 38 - HB THR 10 8.61 +/- 0.48 0.026% * 0.5828% (0.95 0.02 0.02) = 0.000% QG2 THR 62 - HB THR 10 12.31 +/- 0.59 0.003% * 0.5526% (0.90 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 10 13.76 +/- 0.89 0.002% * 0.5344% (0.87 0.02 0.02) = 0.000% T QG2 THR 41 - HB THR 10 11.06 +/- 0.20 0.005% * 0.1219% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - HB THR 10 32.33 +/- 7.67 0.000% * 0.6161% (1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.50, 4.50, 30.87 ppm): 1 diagonal assignment: * HB THR 11 - HB THR 11 (0.53) kept Peak 918 (5.12, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.79, residual support = 38.8: O T HA THR 11 - HB THR 11 2.30 +/- 0.01 99.936% * 99.3101% (0.73 3.79 38.80) = 100.000% kept HA MET 46 - HB THR 11 7.89 +/- 0.18 0.062% * 0.4548% (0.63 0.02 0.02) = 0.000% HA PHE 51 - HB THR 11 14.78 +/- 0.27 0.001% * 0.2351% (0.33 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 919 (1.10, 4.50, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.715, support = 3.39, residual support = 38.6: O T QG2 THR 11 - HB THR 11 2.17 +/- 0.01 95.283% * 40.4253% (0.72 3.41 38.80) = 99.388% kept QG2 THR 10 - HB THR 11 5.41 +/- 0.09 0.399% * 58.8422% (0.67 5.35 36.43) = 0.606% T QG2 THR 14 - HB THR 11 3.88 +/- 0.79 4.292% * 0.0532% (0.16 0.02 20.63) = 0.006% T HG3 LYS+ 20 - HB THR 11 10.79 +/- 0.14 0.006% * 0.2260% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 11 11.82 +/- 0.60 0.004% * 0.2305% (0.70 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 11 9.89 +/- 0.28 0.011% * 0.0369% (0.11 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HB THR 11 11.51 +/- 0.15 0.004% * 0.0896% (0.27 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 11 18.46 +/- 0.61 0.000% * 0.0369% (0.11 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 11 20.96 +/- 1.06 0.000% * 0.0596% (0.18 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 920 (5.12, 5.12, 59.66 ppm): 1 diagonal assignment: * HA THR 11 - HA THR 11 (0.92) kept Peak 921 (4.50, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.524, support = 3.79, residual support = 38.8: O T HB THR 11 - HA THR 11 2.30 +/- 0.01 99.683% * 94.9832% (0.52 3.79 38.80) = 99.998% kept HA ALA 13 - HA THR 11 6.46 +/- 0.11 0.205% * 0.6085% (0.64 0.02 14.95) = 0.001% HA THR 14 - HA THR 11 7.33 +/- 0.19 0.097% * 0.8548% (0.89 0.02 20.63) = 0.001% HA ASP- 90 - HA THR 11 12.74 +/- 0.73 0.004% * 0.8838% (0.92 0.02 0.02) = 0.000% HA THR 62 - HA THR 11 14.51 +/- 0.72 0.002% * 0.8379% (0.87 0.02 0.02) = 0.000% HA THR 41 - HA THR 11 11.31 +/- 0.27 0.007% * 0.1753% (0.18 0.02 0.02) = 0.000% HA ASP- 93 - HA THR 11 16.07 +/- 0.77 0.001% * 0.6432% (0.67 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 11 14.93 +/- 0.27 0.001% * 0.2734% (0.29 0.02 0.02) = 0.000% HA MET 96 - HA THR 11 22.11 +/- 1.43 0.000% * 0.7399% (0.77 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 922 (1.10, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.898, support = 3.88, residual support = 38.1: O T QG2 THR 11 - HA THR 11 2.87 +/- 0.05 70.999% * 40.0220% (0.92 3.31 38.80) = 71.159% kept QG2 THR 10 - HA THR 11 3.58 +/- 0.10 19.435% * 59.2303% (0.85 5.28 36.43) = 28.828% kept QG2 THR 14 - HA THR 11 4.20 +/- 0.69 9.389% * 0.0543% (0.21 0.02 20.63) = 0.013% HG3 ARG+ 78 - HA THR 11 8.24 +/- 0.19 0.130% * 0.0376% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 11 11.37 +/- 0.16 0.019% * 0.2306% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 11 12.51 +/- 0.80 0.012% * 0.2353% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 11 11.86 +/- 0.15 0.014% * 0.0915% (0.35 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 11 17.96 +/- 0.66 0.001% * 0.0376% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 11 21.10 +/- 0.96 0.000% * 0.0608% (0.23 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 923 (1.10, 1.10, 62.58 ppm): 1 diagonal assignment: * QG2 THR 11 - QG2 THR 11 (1.00) kept Peak 924 (5.12, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 38.8: O T HA THR 11 - QG2 THR 11 2.87 +/- 0.05 99.777% * 99.2118% (1.00 3.31 38.80) = 99.999% kept HA MET 46 - QG2 THR 11 8.07 +/- 0.24 0.205% * 0.5196% (0.87 0.02 0.02) = 0.001% HA PHE 51 - QG2 THR 11 12.04 +/- 0.22 0.019% * 0.2686% (0.45 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.02, 1.02, 22.78 ppm): 1 diagonal assignment: * QG2 THR 10 - QG2 THR 10 (0.19) kept Peak 926 (4.50, 4.50, 60.31 ppm): 2 diagonal assignments: * HA THR 14 - HA THR 14 (0.83) kept HA THR 41 - HA THR 41 (0.02) kept Peak 927 (4.16, 4.50, 60.31 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 3.48, residual support = 43.8: O T HB THR 14 - HA THR 14 2.42 +/- 0.26 99.519% * 96.3311% (0.80 3.48 43.81) = 100.000% kept HA LEU 37 - HA THR 41 6.51 +/- 0.18 0.328% * 0.0581% (0.08 0.02 0.63) = 0.000% HA VAL 84 - HA THR 41 9.03 +/- 0.41 0.049% * 0.0648% (0.09 0.02 4.32) = 0.000% HA LEU 37 - HA THR 14 13.60 +/- 0.37 0.004% * 0.5253% (0.76 0.02 0.02) = 0.000% HA VAL 84 - HA THR 14 14.99 +/- 0.30 0.002% * 0.5858% (0.84 0.02 0.02) = 0.000% HA THR 85 - HA THR 41 8.18 +/- 0.52 0.086% * 0.0128% (0.02 0.02 0.02) = 0.000% HA GLU- 89 - HA THR 14 16.10 +/- 0.58 0.001% * 0.5253% (0.76 0.02 0.02) = 0.000% T HB THR 14 - HA THR 41 13.15 +/- 0.47 0.005% * 0.0613% (0.09 0.02 0.02) = 0.000% HA GLU- 89 - HA THR 41 14.79 +/- 0.93 0.002% * 0.0581% (0.08 0.02 0.02) = 0.000% HA THR 85 - HA THR 14 17.63 +/- 0.28 0.001% * 0.1159% (0.17 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 41 18.37 +/- 2.25 0.001% * 0.0642% (0.09 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 14 29.62 +/- 2.19 0.000% * 0.5806% (0.84 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 14 25.93 +/- 0.32 0.000% * 0.1304% (0.19 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 14 53.74 +/-16.39 0.000% * 0.2198% (0.32 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 14 60.86 +/-17.07 0.000% * 0.5653% (0.81 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 41 25.96 +/- 0.36 0.000% * 0.0144% (0.02 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 41 49.36 +/-10.84 0.000% * 0.0243% (0.03 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 41 57.23 +/-10.88 0.000% * 0.0625% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.12, 4.50, 60.31 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 3.62, residual support = 43.8: O T QG2 THR 14 - HA THR 14 3.06 +/- 0.20 95.737% * 96.2921% (0.80 3.62 43.81) = 99.988% kept T QG2 THR 11 - HA THR 14 5.35 +/- 0.32 3.378% * 0.2521% (0.38 0.02 20.63) = 0.009% QG2 THR 10 - HA THR 14 7.31 +/- 0.12 0.535% * 0.4947% (0.74 0.02 2.81) = 0.003% HG3 ARG+ 78 - HA THR 14 12.87 +/- 0.56 0.018% * 0.4877% (0.73 0.02 0.02) = 0.000% T QG2 THR 11 - HA THR 41 8.94 +/- 0.20 0.165% * 0.0279% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 14 13.35 +/- 0.21 0.014% * 0.3183% (0.48 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 41 10.41 +/- 0.84 0.076% * 0.0588% (0.09 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 14 15.29 +/- 0.24 0.006% * 0.5623% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 41 13.15 +/- 0.25 0.016% * 0.0547% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 41 11.48 +/- 0.85 0.039% * 0.0155% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 14 18.64 +/- 0.62 0.002% * 0.1402% (0.21 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 41 16.74 +/- 0.23 0.004% * 0.0622% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 14 23.89 +/- 0.65 0.000% * 0.4877% (0.73 0.02 0.02) = 0.000% T QG2 THR 2 - HA THR 14 24.45 +/- 1.21 0.000% * 0.5426% (0.81 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 41 16.32 +/- 0.26 0.004% * 0.0352% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 41 18.54 +/- 0.32 0.002% * 0.0539% (0.08 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 41 22.81 +/- 0.41 0.001% * 0.0539% (0.08 0.02 0.02) = 0.000% T QG2 THR 2 - HA THR 41 23.73 +/- 1.05 0.000% * 0.0600% (0.09 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 929 (4.17, 4.17, 29.57 ppm): 1 diagonal assignment: * HB THR 14 - HB THR 14 (0.98) kept Peak 930 (1.12, 4.17, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 4.43, residual support = 43.8: O T QG2 THR 14 - HB THR 14 2.18 +/- 0.00 89.730% * 97.2884% (0.94 4.43 43.81) = 99.975% kept QG2 THR 11 - HB THR 14 3.98 +/- 0.84 10.169% * 0.2080% (0.44 0.02 20.63) = 0.024% QG2 THR 10 - HB THR 14 6.99 +/- 0.74 0.091% * 0.4083% (0.87 0.02 2.81) = 0.000% HG3 ARG+ 78 - HB THR 14 11.88 +/- 1.08 0.004% * 0.4025% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB THR 14 11.18 +/- 0.35 0.005% * 0.2627% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 14 13.21 +/- 0.51 0.002% * 0.4640% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 14 17.26 +/- 0.97 0.000% * 0.1157% (0.25 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 14 22.71 +/- 1.33 0.000% * 0.4478% (0.96 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 14 22.23 +/- 0.85 0.000% * 0.4025% (0.86 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.50, 4.17, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.971, support = 3.48, residual support = 43.8: O T HA THR 14 - HB THR 14 2.42 +/- 0.26 97.824% * 96.8985% (0.97 3.48 43.81) = 99.992% kept HB THR 11 - HB THR 14 6.16 +/- 0.74 1.493% * 0.3449% (0.60 0.02 20.63) = 0.005% HA ALA 13 - HB THR 14 5.78 +/- 0.12 0.676% * 0.3679% (0.64 0.02 43.87) = 0.003% T HA THR 41 - HB THR 14 13.15 +/- 0.47 0.005% * 0.1266% (0.22 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 14 18.34 +/- 0.82 0.001% * 0.5636% (0.98 0.02 0.02) = 0.000% HA THR 62 - HB THR 14 20.77 +/- 1.06 0.000% * 0.5249% (0.91 0.02 0.02) = 0.000% HA ASP- 93 - HB THR 14 22.35 +/- 0.97 0.000% * 0.4346% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 14 19.76 +/- 0.65 0.000% * 0.1581% (0.28 0.02 0.02) = 0.000% HA MET 96 - HB THR 14 27.58 +/- 1.49 0.000% * 0.4933% (0.86 0.02 0.02) = 0.000% HA PRO 23 - HB THR 14 23.03 +/- 0.59 0.000% * 0.0877% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 932 (1.12, 1.12, 63.22 ppm): 2 diagonal assignments: QG2 THR 2 - QG2 THR 2 (1.00) kept * QG2 THR 14 - QG2 THR 14 (0.98) kept Peak 933 (4.50, 1.12, 63.22 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 3.45, residual support = 41.5: O T HA THR 14 - QG2 THR 14 3.06 +/- 0.20 62.612% * 48.7775% (0.97 3.62 43.81) = 84.796% kept T HB THR 11 - QG2 THR 14 3.88 +/- 0.79 23.416% * 15.0077% (0.60 1.80 20.63) = 9.757% kept HA ALA 13 - QG2 THR 14 4.72 +/- 0.60 5.884% * 33.2795% (0.64 3.74 43.87) = 5.437% kept HA PRO 23 - QG2 THR 2 4.54 +/- 0.88 8.019% * 0.0427% (0.15 0.02 0.26) = 0.010% T HA THR 41 - QG2 THR 14 10.41 +/- 0.84 0.046% * 0.0612% (0.22 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 14 14.26 +/- 0.93 0.007% * 0.2724% (0.98 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 14 15.88 +/- 0.95 0.003% * 0.2537% (0.91 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 14 17.31 +/- 1.05 0.002% * 0.2101% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 14 15.34 +/- 0.82 0.004% * 0.0764% (0.28 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 2 18.66 +/- 0.57 0.001% * 0.2554% (0.92 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 2 20.84 +/- 1.13 0.001% * 0.2400% (0.87 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 14 21.72 +/- 1.77 0.001% * 0.2384% (0.86 0.02 0.02) = 0.000% T HB THR 11 - QG2 THR 2 20.96 +/- 1.06 0.001% * 0.1678% (0.61 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 2 22.51 +/- 0.56 0.000% * 0.2115% (0.76 0.02 0.02) = 0.000% T HA THR 14 - QG2 THR 2 24.45 +/- 1.21 0.000% * 0.2712% (0.98 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 14 18.02 +/- 0.26 0.002% * 0.0424% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 2 20.52 +/- 0.87 0.001% * 0.0769% (0.28 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 2 27.06 +/- 0.90 0.000% * 0.2743% (0.99 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 2 25.64 +/- 1.09 0.000% * 0.1790% (0.65 0.02 0.02) = 0.000% T HA THR 41 - QG2 THR 2 23.73 +/- 1.05 0.000% * 0.0616% (0.22 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.62, 4.62, 60.63 ppm): 1 diagonal assignment: * HA THR 42 - HA THR 42 (0.82) kept Peak 935 (4.41, 4.62, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 2.53, residual support = 27.8: O T HB THR 42 - HA THR 42 2.70 +/- 0.06 99.938% * 96.0372% (0.82 2.53 27.81) = 100.000% kept HA SER 103 - HA THR 42 18.15 +/- 6.36 0.035% * 0.6601% (0.71 0.02 0.02) = 0.000% HA ASP- 30 - HA THR 42 10.77 +/- 0.31 0.025% * 0.2116% (0.23 0.02 0.02) = 0.000% HA TYR 107 - HA THR 42 27.68 +/- 8.15 0.001% * 0.6357% (0.68 0.02 0.02) = 0.000% HA1 GLY 59 - HA THR 42 21.07 +/- 0.46 0.000% * 0.6825% (0.74 0.02 0.02) = 0.000% HA GLN 56 - HA THR 42 26.31 +/- 0.55 0.000% * 0.6601% (0.71 0.02 0.02) = 0.000% HA ASP- 70 - HA THR 42 24.91 +/- 0.31 0.000% * 0.2596% (0.28 0.02 0.02) = 0.000% HA TYR 77 - HA THR 42 22.98 +/- 0.22 0.000% * 0.1333% (0.14 0.02 0.02) = 0.000% HA SER 113 - HA THR 42 42.53 +/- 8.86 0.000% * 0.7199% (0.78 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.19, 4.62, 60.63 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 2.96, residual support = 27.8: O T QG2 THR 42 - HA THR 42 2.27 +/- 0.05 99.988% * 97.5132% (0.79 2.96 27.81) = 100.000% kept HG13 ILE 48 - HA THR 42 10.68 +/- 0.47 0.010% * 0.6819% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 42 14.15 +/- 0.27 0.002% * 0.4917% (0.59 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 42 22.55 +/- 0.61 0.000% * 0.3064% (0.37 0.02 0.02) = 0.000% QG2 THR 111 - HA THR 42 30.88 +/- 7.40 0.000% * 0.1900% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 42 26.57 +/- 0.76 0.000% * 0.1704% (0.20 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 42 51.67 +/- 8.46 0.000% * 0.6465% (0.78 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.42, 4.42, 29.57 ppm): 1 diagonal assignment: * HB THR 42 - HB THR 42 (0.96) kept Peak 938 (4.62, 4.42, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 2.53, residual support = 27.8: O T HA THR 42 - HB THR 42 2.70 +/- 0.06 99.999% * 98.6603% (0.97 2.53 27.81) = 100.000% kept HA ASP- 15 - HB THR 42 21.13 +/- 0.24 0.000% * 0.4141% (0.52 0.02 0.02) = 0.000% HA PRO 17 - HB THR 42 20.65 +/- 0.38 0.001% * 0.2954% (0.37 0.02 0.02) = 0.000% HA TRP 117 - HB THR 42 54.82 +/- 8.77 0.000% * 0.6302% (0.78 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.18, 4.42, 29.57 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.54, residual support = 27.8: O T QG2 THR 42 - HB THR 42 2.17 +/- 0.01 99.993% * 97.8014% (0.98 3.54 27.81) = 100.000% kept HG13 ILE 48 - HB THR 42 10.94 +/- 0.50 0.006% * 0.5349% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 42 15.22 +/- 0.26 0.001% * 0.4034% (0.71 0.02 0.02) = 0.000% T HB3 LEU 57 - HB THR 42 22.87 +/- 0.69 0.000% * 0.3138% (0.55 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 42 31.51 +/- 6.68 0.000% * 0.2080% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 42 27.34 +/- 0.85 0.000% * 0.1891% (0.33 0.02 0.02) = 0.000% QG LYS+ 118 - HB THR 42 52.33 +/- 7.63 0.000% * 0.5494% (0.97 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 940 (1.18, 1.18, 63.55 ppm): 1 diagonal assignment: * QG2 THR 42 - QG2 THR 42 (1.00) kept Peak 941 (4.62, 1.18, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 27.8: O T HA THR 42 - QG2 THR 42 2.27 +/- 0.05 99.999% * 98.8744% (0.97 2.96 27.81) = 100.000% kept HA ASP- 15 - QG2 THR 42 17.71 +/- 0.25 0.000% * 0.3107% (0.45 0.02 0.02) = 0.000% HA PRO 17 - QG2 THR 42 17.59 +/- 0.30 0.000% * 0.2139% (0.31 0.02 0.02) = 0.000% HA TRP 117 - QG2 THR 42 44.90 +/- 7.47 0.000% * 0.6011% (0.87 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 942 (4.49, 4.49, 61.93 ppm): 1 diagonal assignment: * HA THR 62 - HA THR 62 (0.98) kept Peak 943 (1.02, 4.49, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 45.9: O T QG2 THR 62 - HA THR 62 2.70 +/- 0.02 99.919% * 98.2420% (0.97 3.30 45.88) = 100.000% kept QG1 VAL 43 - HA THR 62 9.45 +/- 0.92 0.069% * 0.2957% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 62 13.09 +/- 0.59 0.008% * 0.6074% (0.98 0.02 0.02) = 0.000% T QG1 VAL 38 - HA THR 62 14.52 +/- 0.74 0.004% * 0.3685% (0.60 0.02 0.02) = 0.000% T QG2 THR 106 - HA THR 62 28.91 +/- 4.22 0.000% * 0.4864% (0.79 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 3.31, residual support = 45.9: O T HB THR 62 - HA THR 62 2.36 +/- 0.01 99.740% * 97.7552% (0.91 3.31 45.88) = 99.999% kept HA GLU- 94 - HA THR 62 7.00 +/- 0.75 0.183% * 0.1973% (0.30 0.02 0.02) = 0.000% HA LEU 71 - HA THR 62 9.49 +/- 0.15 0.023% * 0.4392% (0.68 0.02 2.20) = 0.000% HB2 SER 27 - HA THR 62 8.57 +/- 0.58 0.047% * 0.1265% (0.19 0.02 0.02) = 0.000% HA LEU 35 - HA THR 62 13.55 +/- 0.87 0.003% * 0.6337% (0.98 0.02 0.02) = 0.000% HA MET 26 - HA THR 62 13.12 +/- 0.67 0.004% * 0.1973% (0.30 0.02 0.02) = 0.000% HA LYS+ 109 - HA THR 62 40.52 +/- 6.04 0.000% * 0.2629% (0.40 0.02 0.02) = 0.000% HA THR 111 - HA THR 62 45.46 +/- 7.14 0.000% * 0.3878% (0.60 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 945 (4.27, 4.27, 29.57 ppm): 1 diagonal assignment: * HB THR 62 - HB THR 62 (1.00) kept Peak 946 (1.02, 4.27, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.76, residual support = 45.9: O T QG2 THR 62 - HB THR 62 2.14 +/- 0.00 99.989% * 97.9025% (0.98 2.76 45.88) = 100.000% kept QG1 VAL 43 - HB THR 62 10.53 +/- 1.18 0.009% * 0.3528% (0.49 0.02 0.02) = 0.000% T QG2 THR 10 - HB THR 62 13.87 +/- 0.67 0.001% * 0.7247% (1.00 0.02 0.02) = 0.000% T QG1 VAL 38 - HB THR 62 15.91 +/- 0.94 0.001% * 0.4396% (0.61 0.02 0.02) = 0.000% T QG2 THR 106 - HB THR 62 29.61 +/- 4.09 0.000% * 0.5804% (0.80 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 947 (4.49, 4.27, 29.57 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 45.9: O T HA THR 62 - HB THR 62 2.36 +/- 0.01 88.710% * 97.2389% (1.00 3.31 45.88) = 99.960% kept HA ASP- 93 - HB THR 62 3.48 +/- 0.46 11.203% * 0.3089% (0.53 0.02 0.02) = 0.040% HA ASP- 44 - HB THR 62 8.77 +/- 1.16 0.050% * 0.2858% (0.49 0.02 0.02) = 0.000% HA MET 96 - HB THR 62 9.43 +/- 0.83 0.027% * 0.3798% (0.65 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 62 11.06 +/- 0.78 0.009% * 0.5666% (0.97 0.02 0.02) = 0.000% HB THR 11 - HB THR 62 15.78 +/- 1.03 0.001% * 0.2204% (0.38 0.02 0.02) = 0.000% HA ALA 13 - HB THR 62 20.13 +/- 0.98 0.000% * 0.5093% (0.87 0.02 0.02) = 0.000% HA THR 14 - HB THR 62 22.54 +/- 0.99 0.000% * 0.4904% (0.84 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 948 (1.02, 1.02, 63.22 ppm): 3 diagonal assignments: * QG2 THR 62 - QG2 THR 62 (1.00) kept QG2 THR 106 - QG2 THR 106 (0.80) kept QG1 VAL 38 - QG1 VAL 38 (0.53) kept Peak 949 (4.27, 1.02, 63.22 ppm): 24 chemical-shift based assignments, quality = 0.887, support = 2.72, residual support = 45.3: O T HB THR 62 - QG2 THR 62 2.14 +/- 0.00 90.655% * 60.6441% (0.90 2.76 45.88) = 94.827% kept HA LEU 35 - QG1 VAL 38 3.28 +/- 0.31 8.696% * 34.4793% (0.71 1.97 34.21) = 5.172% kept HA LYS+ 109 - QG2 THR 106 6.48 +/- 1.41 0.467% * 0.1652% (0.34 0.02 0.02) = 0.001% HA GLU- 94 - QG2 THR 62 6.55 +/- 0.60 0.132% * 0.1674% (0.34 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 62 8.39 +/- 0.27 0.026% * 0.3563% (0.73 0.02 2.20) = 0.000% HA THR 111 - QG2 THR 106 11.34 +/- 1.59 0.006% * 0.2492% (0.51 0.02 0.02) = 0.000% HA LEU 35 - QG2 THR 62 12.46 +/- 0.78 0.003% * 0.4810% (0.98 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 62 9.62 +/- 0.41 0.011% * 0.0859% (0.18 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 62 13.20 +/- 0.39 0.002% * 0.1674% (0.34 0.02 0.02) = 0.000% T HB THR 62 - QG1 VAL 38 15.91 +/- 0.94 0.001% * 0.3196% (0.65 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 38 13.61 +/- 0.44 0.001% * 0.1215% (0.25 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 38 17.53 +/- 0.36 0.000% * 0.2587% (0.53 0.02 0.02) = 0.000% HA LEU 35 - QG2 THR 106 25.57 +/- 7.25 0.000% * 0.4314% (0.88 0.02 0.02) = 0.000% HB2 SER 27 - QG1 VAL 38 14.73 +/- 0.44 0.001% * 0.0624% (0.13 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 38 29.10 +/- 9.77 0.000% * 0.1337% (0.27 0.02 0.02) = 0.000% HA GLU- 94 - QG1 VAL 38 18.95 +/- 0.88 0.000% * 0.1215% (0.25 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 38 32.53 +/-10.27 0.000% * 0.2017% (0.41 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 106 26.60 +/- 5.10 0.000% * 0.1501% (0.31 0.02 0.02) = 0.000% T HB THR 62 - QG2 THR 106 29.61 +/- 4.09 0.000% * 0.3947% (0.80 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 106 32.90 +/- 4.46 0.000% * 0.3196% (0.65 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 106 28.62 +/- 3.16 0.000% * 0.1501% (0.31 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 106 26.69 +/- 3.87 0.000% * 0.0771% (0.16 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 62 35.68 +/- 5.34 0.000% * 0.1842% (0.38 0.02 0.02) = 0.000% HA THR 111 - QG2 THR 62 39.72 +/- 6.24 0.000% * 0.2778% (0.57 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 950 (4.49, 1.02, 63.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 45.9: O T HA THR 62 - QG2 THR 62 2.70 +/- 0.02 90.825% * 92.1994% (1.00 3.30 45.88) = 99.968% kept HA ASP- 93 - QG2 THR 62 4.13 +/- 0.36 8.161% * 0.2940% (0.53 0.02 0.02) = 0.029% HB THR 11 - QG1 VAL 38 6.33 +/- 0.47 0.613% * 0.1523% (0.27 0.02 2.06) = 0.001% HA ASP- 90 - QG2 THR 62 8.77 +/- 0.79 0.090% * 0.5393% (0.97 0.02 0.02) = 0.001% HA THR 14 - QG1 VAL 38 8.69 +/- 0.60 0.091% * 0.3390% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 62 8.64 +/- 0.76 0.101% * 0.2720% (0.49 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 62 9.85 +/- 0.67 0.043% * 0.3615% (0.65 0.02 0.02) = 0.000% HA ALA 13 - QG1 VAL 38 9.74 +/- 0.47 0.044% * 0.3520% (0.63 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 62 12.37 +/- 0.73 0.011% * 0.2097% (0.38 0.02 0.02) = 0.000% T HA THR 62 - QG1 VAL 38 14.52 +/- 0.74 0.004% * 0.4058% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - QG1 VAL 38 12.96 +/- 0.43 0.008% * 0.1975% (0.35 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 62 15.95 +/- 0.71 0.002% * 0.4848% (0.87 0.02 0.02) = 0.000% HA ASP- 90 - QG1 VAL 38 16.17 +/- 0.71 0.002% * 0.3916% (0.70 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 62 17.82 +/- 0.71 0.001% * 0.4668% (0.84 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 106 30.03 +/- 9.47 0.001% * 0.4347% (0.78 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 38 16.62 +/- 0.68 0.002% * 0.2135% (0.38 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 38 18.91 +/- 1.57 0.001% * 0.2625% (0.47 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 106 31.10 +/- 9.63 0.000% * 0.4186% (0.75 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 106 30.59 +/- 6.60 0.000% * 0.4837% (0.87 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 106 24.02 +/- 4.47 0.000% * 0.2440% (0.44 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 106 28.46 +/- 8.19 0.000% * 0.1881% (0.34 0.02 0.02) = 0.000% T HA THR 62 - QG2 THR 106 28.91 +/- 4.22 0.000% * 0.5012% (0.90 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 106 26.08 +/- 2.21 0.000% * 0.3242% (0.58 0.02 0.02) = 0.000% HA ASP- 93 - QG2 THR 106 28.88 +/- 4.13 0.000% * 0.2637% (0.47 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.22, 4.22, 28.28 ppm): 2 diagonal assignments: * HB THR 85 - HB THR 85 (1.00) kept HB THR 2 - HB THR 2 (0.70) kept Peak 955 (1.23, 4.22, 28.28 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 34.3: O T QG2 THR 85 - HB THR 85 2.16 +/- 0.01 99.998% * 98.5590% (1.00 3.70 34.33) = 100.000% kept QG2 THR 10 - HB THR 85 14.39 +/- 0.52 0.001% * 0.3238% (0.61 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 85 17.45 +/- 0.90 0.000% * 0.2190% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 21.11 +/- 0.68 0.000% * 0.2705% (0.51 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 2 21.08 +/- 0.85 0.000% * 0.1829% (0.34 0.02 0.02) = 0.000% T QG2 THR 85 - HB THR 2 27.23 +/- 0.57 0.000% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 956 (1.22, 1.22, 63.55 ppm): 1 diagonal assignment: * QG2 THR 85 - QG2 THR 85 (1.00) kept Peak 957 (4.42, 1.22, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 0.0196, residual support = 0.0196: HB THR 42 - QG2 THR 85 5.03 +/- 0.56 98.151% * 16.2342% (0.92 0.02 0.02) = 98.069% kept HA SER 103 - QG2 THR 85 18.05 +/- 6.24 1.659% * 17.5473% (1.00 0.02 0.02) = 1.792% HA TYR 107 - QG2 THR 85 26.00 +/- 7.29 0.053% * 17.4307% (0.99 0.02 0.02) = 0.057% HA1 GLY 59 - QG2 THR 85 17.44 +/- 0.64 0.079% * 11.3767% (0.65 0.02 0.02) = 0.056% HA GLN 56 - QG2 THR 85 21.68 +/- 0.81 0.021% * 10.6666% (0.61 0.02 0.02) = 0.014% HA TYR 77 - QG2 THR 85 21.01 +/- 0.42 0.023% * 6.6003% (0.37 0.02 0.02) = 0.009% HA SER 113 - QG2 THR 85 38.11 +/- 7.88 0.002% * 17.4307% (0.99 0.02 0.02) = 0.002% HA ASP- 70 - QG2 THR 85 23.62 +/- 0.57 0.011% * 2.7135% (0.15 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 11 structures by 0.35 A, eliminated. Peak unassigned. Peak 958 (4.21, 4.21, 28.28 ppm): 2 diagonal assignments: * HB THR 2 - HB THR 2 (1.00) kept HB THR 85 - HB THR 85 (0.70) kept Peak 959 (1.14, 4.21, 28.28 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 2.24, residual support = 20.1: O T QG2 THR 2 - HB THR 2 2.16 +/- 0.01 99.990% * 90.4717% (0.76 2.24 20.10) = 100.000% kept HB3 LEU 68 - HB THR 2 12.31 +/- 0.92 0.003% * 0.9459% (0.90 0.02 0.02) = 0.000% T QG2 THR 14 - HB THR 85 13.51 +/- 1.20 0.002% * 0.7054% (0.67 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 14.39 +/- 0.52 0.001% * 0.7456% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 2 14.72 +/- 1.06 0.001% * 0.6397% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 2 14.10 +/- 0.94 0.001% * 0.2932% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 85 20.00 +/- 0.60 0.000% * 0.7901% (0.75 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 2 21.37 +/- 0.89 0.000% * 0.9459% (0.90 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 21.11 +/- 0.68 0.000% * 0.8927% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 85 20.16 +/- 0.74 0.000% * 0.5343% (0.51 0.02 0.02) = 0.000% T QG2 THR 14 - HB THR 2 22.04 +/- 0.83 0.000% * 0.8445% (0.80 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 85 23.55 +/- 1.03 0.000% * 0.7901% (0.75 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 85 25.80 +/- 1.16 0.000% * 0.6733% (0.64 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 2 36.22 +/-10.63 0.000% * 0.2630% (0.25 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 85 33.96 +/- 7.75 0.000% * 0.2197% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 85 29.16 +/- 0.98 0.000% * 0.2449% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 960 (4.21, 4.21, 62.25 ppm): 1 diagonal assignment: * HA THR 2 - HA THR 2 (0.51) kept Peak 961 (1.13, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 3.31, residual support = 20.1: O T QG2 THR 2 - HA THR 2 2.34 +/- 0.12 99.987% * 96.7559% (0.62 3.31 20.10) = 100.000% kept HB3 LEU 68 - HA THR 2 11.75 +/- 0.70 0.008% * 0.6282% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 15.94 +/- 0.24 0.001% * 0.5075% (0.54 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 2 13.55 +/- 0.91 0.003% * 0.0978% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 22.19 +/- 0.53 0.000% * 0.6282% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 21.85 +/- 0.22 0.000% * 0.5438% (0.57 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 2 23.14 +/- 0.27 0.000% * 0.5996% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 18.20 +/- 0.28 0.000% * 0.1411% (0.15 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 21.13 +/- 0.21 0.000% * 0.0978% (0.10 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 962 (4.10, 4.10, 63.22 ppm): 1 diagonal assignment: * HA THR 106 - HA THR 106 (0.96) kept Peak 963 (1.01, 4.10, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 2.29, residual support = 19.0: O T QG2 THR 106 - HA THR 106 2.51 +/- 0.10 99.996% * 96.7353% (0.96 2.29 18.99) = 100.000% kept QG1 VAL 43 - HA THR 106 20.81 +/- 5.56 0.001% * 0.7071% (0.80 0.02 0.02) = 0.000% T QG1 VAL 38 - HA THR 106 24.78 +/- 7.82 0.001% * 0.7815% (0.89 0.02 0.02) = 0.000% QG2 THR 41 - HA THR 106 23.52 +/- 7.29 0.002% * 0.1483% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 106 31.97 +/- 7.46 0.000% * 0.8463% (0.96 0.02 0.02) = 0.000% T QG2 THR 62 - HA THR 106 29.54 +/- 4.27 0.000% * 0.7815% (0.89 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.06, 4.06, 28.28 ppm): 1 diagonal assignment: * HB THR 106 - HB THR 106 (1.00) kept Peak 966 (1.01, 4.06, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 2.09, residual support = 19.0: O T QG2 THR 106 - HB THR 106 2.17 +/- 0.01 99.999% * 96.2945% (0.99 2.09 18.99) = 100.000% kept QG1 VAL 43 - HB THR 106 21.40 +/- 5.58 0.001% * 0.8579% (0.92 0.02 0.02) = 0.000% T QG1 VAL 38 - HB THR 106 25.33 +/- 7.78 0.000% * 0.9109% (0.98 0.02 0.02) = 0.000% QG2 THR 41 - HB THR 106 24.06 +/- 7.21 0.000% * 0.2317% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 106 32.43 +/- 7.38 0.000% * 0.9287% (1.00 0.02 0.02) = 0.000% T QG2 THR 62 - HB THR 106 30.00 +/- 4.22 0.000% * 0.7763% (0.84 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 970 (4.28, 4.28, 62.25 ppm): 1 diagonal assignment: * HA THR 111 - HA THR 111 (0.88) kept Peak 971 (1.16, 4.28, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 1.27, residual support = 2.54: O QG2 THR 111 - HA THR 111 3.00 +/- 0.35 99.998% * 94.2346% (0.81 1.27 2.54) = 100.000% kept QG LYS+ 118 - HA THR 111 20.67 +/- 1.69 0.001% * 0.4014% (0.22 0.02 0.02) = 0.000% T QG2 THR 10 - HA THR 111 39.86 +/-10.23 0.000% * 1.2876% (0.70 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 111 36.51 +/-11.17 0.000% * 0.2484% (0.14 0.02 0.02) = 0.000% QG2 THR 42 - HA THR 111 31.02 +/- 6.87 0.000% * 0.3584% (0.20 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 111 51.59 +/-11.22 0.000% * 1.5227% (0.83 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 111 53.96 +/-10.58 0.000% * 1.2302% (0.67 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 111 48.34 +/-11.88 0.000% * 0.3584% (0.20 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 111 46.16 +/- 9.86 0.000% * 0.3584% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 972 (1.01, 1.01, 63.22 ppm): 3 diagonal assignments: * QG2 THR 106 - QG2 THR 106 (1.00) kept QG1 VAL 38 - QG1 VAL 38 (0.89) kept QG2 THR 62 - QG2 THR 62 (0.80) kept Peak 976 (4.07, 1.01, 63.22 ppm): 21 chemical-shift based assignments, quality = 0.819, support = 2.12, residual support = 19.0: O T HB THR 106 - QG2 THR 106 2.17 +/- 0.01 70.169% * 69.0335% (0.90 2.09 18.99) = 87.412% kept O T HA THR 106 - QG2 THR 106 2.51 +/- 0.10 29.751% * 23.4453% (0.28 2.29 18.99) = 12.587% kept HA1 GLY 40 - QG1 VAL 38 6.99 +/- 0.20 0.064% * 0.3943% (0.54 0.02 11.51) = 0.000% HB2 SER 45 - QG2 THR 62 10.62 +/- 0.77 0.006% * 0.6589% (0.89 0.02 0.02) = 0.000% HB2 SER 45 - QG1 VAL 38 12.43 +/- 0.20 0.002% * 0.6950% (0.94 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 106 23.49 +/- 9.04 0.001% * 0.4169% (0.57 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 62 14.29 +/- 0.25 0.001% * 0.5516% (0.75 0.02 0.02) = 0.000% HD2 PRO 23 - QG1 VAL 38 11.17 +/- 0.36 0.004% * 0.1075% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - QG1 VAL 38 16.74 +/- 0.36 0.000% * 0.5818% (0.79 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 62 16.03 +/- 0.86 0.000% * 0.3739% (0.51 0.02 0.02) = 0.000% HB2 SER 45 - QG2 THR 106 24.36 +/- 6.61 0.000% * 0.7347% (1.00 0.02 0.02) = 0.000% T HB THR 106 - QG1 VAL 38 25.33 +/- 7.78 0.000% * 0.6247% (0.85 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 62 15.59 +/- 0.52 0.001% * 0.1019% (0.14 0.02 0.02) = 0.000% T HA THR 106 - QG1 VAL 38 24.78 +/- 7.82 0.000% * 0.1937% (0.26 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 106 29.52 +/- 5.26 0.000% * 0.6150% (0.84 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 106 27.18 +/- 6.48 0.000% * 0.1136% (0.15 0.02 0.02) = 0.000% T HB THR 106 - QG2 THR 62 30.00 +/- 4.22 0.000% * 0.5922% (0.80 0.02 0.02) = 0.000% T HA THR 106 - QG2 THR 62 29.54 +/- 4.27 0.000% * 0.1836% (0.25 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 106 33.45 +/- 4.23 0.000% * 0.2047% (0.28 0.02 0.02) = 0.000% HA LYS+ 120 - QG1 VAL 38 51.19 +/-13.45 0.000% * 0.1937% (0.26 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 62 57.84 +/-11.33 0.000% * 0.1836% (0.25 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 977 (1.14, 1.14, 63.22 ppm): 2 diagonal assignments: QG2 THR 14 - QG2 THR 14 (0.64) kept * QG2 THR 2 - QG2 THR 2 (0.58) kept Peak 978 (4.20, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.558, support = 3.14, residual support = 24.0: O T HA THR 2 - QG2 THR 2 2.34 +/- 0.12 24.360% * 59.1703% (0.76 3.31 20.10) = 50.368% kept O T HB THR 2 - QG2 THR 2 2.16 +/- 0.01 38.779% * 24.4146% (0.46 2.24 20.10) = 33.084% kept O T HB THR 14 - QG2 THR 14 2.18 +/- 0.00 36.853% * 12.8496% (0.12 4.43 43.81) = 16.548% kept HA LEU 37 - QG2 THR 14 9.58 +/- 0.65 0.005% * 0.0744% (0.16 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 2 13.46 +/- 0.68 0.001% * 0.3586% (0.76 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 14 14.04 +/- 0.96 0.001% * 0.3370% (0.72 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 14 14.50 +/- 0.39 0.000% * 0.3758% (0.80 0.02 0.02) = 0.000% T HB THR 85 - QG2 THR 14 13.51 +/- 1.20 0.001% * 0.1045% (0.22 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 14 12.97 +/- 0.84 0.001% * 0.0744% (0.16 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 14 17.54 +/- 1.27 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% T HA THR 2 - QG2 THR 14 23.14 +/- 0.27 0.000% * 0.3749% (0.80 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 2 22.63 +/- 3.07 0.000% * 0.2175% (0.46 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 14 23.17 +/- 2.69 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 14 22.04 +/- 0.83 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% HA LEU 37 - QG2 THR 2 19.62 +/- 1.26 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 2 27.20 +/- 0.84 0.000% * 0.3216% (0.69 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 2 25.49 +/- 0.76 0.000% * 0.2175% (0.46 0.02 0.02) = 0.000% T HB THR 14 - QG2 THR 2 22.71 +/- 1.33 0.000% * 0.0553% (0.12 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 2 45.27 +/-13.56 0.000% * 0.0628% (0.13 0.02 0.02) = 0.000% T HB THR 85 - QG2 THR 2 25.80 +/- 1.16 0.000% * 0.0997% (0.21 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 2 27.51 +/- 0.91 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 14 46.23 +/-12.86 0.000% * 0.0658% (0.14 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.29, 1.14, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 0.0193, residual support = 0.0193: HA VAL 82 - QG2 THR 14 6.25 +/- 0.88 74.144% * 4.7943% (0.33 0.02 0.02) = 69.891% kept HA LEU 35 - QG2 THR 14 7.58 +/- 0.58 23.827% * 5.6764% (0.39 0.02 0.02) = 26.593% kept HB2 SER 27 - QG2 THR 2 13.06 +/- 0.32 1.101% * 9.9817% (0.69 0.02 0.02) = 2.160% HA LEU 35 - QG2 THR 2 16.11 +/- 1.18 0.343% * 5.4176% (0.37 0.02 0.02) = 0.365% HB THR 62 - QG2 THR 14 16.77 +/- 1.13 0.218% * 7.5440% (0.52 0.02 0.02) = 0.324% HB2 SER 27 - QG2 THR 14 18.51 +/- 0.59 0.120% * 10.4586% (0.72 0.02 0.02) = 0.247% HA LYS+ 109 - QG2 THR 14 33.34 +/-10.44 0.048% * 11.6617% (0.80 0.02 0.02) = 0.110% HB THR 62 - QG2 THR 2 20.54 +/- 0.53 0.073% * 7.2001% (0.49 0.02 0.02) = 0.104% HA LYS+ 109 - QG2 THR 2 33.15 +/- 8.81 0.036% * 11.1300% (0.76 0.02 0.02) = 0.080% T HA THR 111 - QG2 THR 14 36.51 +/-11.17 0.022% * 11.0315% (0.76 0.02 0.02) = 0.048% HA VAL 82 - QG2 THR 2 21.87 +/- 0.99 0.051% * 4.5757% (0.31 0.02 0.02) = 0.046% HA THR 111 - QG2 THR 2 36.04 +/-10.20 0.016% * 10.5285% (0.72 0.02 0.02) = 0.033% Distance limit 3.47 A violated in 20 structures by 2.48 A, eliminated. Peak unassigned. Peak 980 (2.49, 2.49, 40.25 ppm): 2 diagonal assignments: HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept * HB3 ASP- 30 - HB3 ASP- 30 (0.30) kept Peak 981 (2.91, 2.91, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept HB2 ASP- 70 - HB2 ASP- 70 (0.69) kept * HB2 ASP- 30 - HB2 ASP- 30 (0.69) kept HB3 PHE 16 - HB3 PHE 16 (0.15) kept Peak 982 (2.91, 2.49, 40.25 ppm): 18 chemical-shift based assignments, quality = 0.473, support = 3.31, residual support = 34.2: O T HB2 ASP- 63 - HB3 ASP- 63 1.75 +/- 0.00 49.943% * 51.3286% (0.50 3.31 23.87) = 53.159% kept O T HB2 ASP- 30 - HB3 ASP- 30 1.75 +/- 0.00 49.943% * 45.2287% (0.44 3.31 45.94) = 46.841% kept HE3 LYS+ 33 - HB3 ASP- 30 7.58 +/- 1.51 0.026% * 0.2059% (0.33 0.02 17.79) = 0.000% HE2 LYS+ 33 - HB3 ASP- 30 6.61 +/- 1.55 0.081% * 0.0561% (0.09 0.02 17.79) = 0.000% T HB2 ASP- 70 - HB3 ASP- 63 8.24 +/- 0.23 0.005% * 0.3099% (0.50 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 63 10.95 +/- 0.44 0.001% * 0.3099% (0.50 0.02 0.02) = 0.000% T HB2 ASP- 63 - HB3 ASP- 30 11.76 +/- 0.76 0.001% * 0.2737% (0.44 0.02 0.02) = 0.000% T HB2 ASP- 70 - HB3 ASP- 30 13.13 +/- 0.52 0.000% * 0.2737% (0.44 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 63 15.33 +/- 1.04 0.000% * 0.3148% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 63 12.94 +/- 1.01 0.000% * 0.0636% (0.10 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 30 17.07 +/- 0.85 0.000% * 0.2779% (0.45 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 63 17.77 +/- 1.46 0.000% * 0.2332% (0.38 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 63 17.16 +/- 1.33 0.000% * 0.0636% (0.10 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 63 21.84 +/- 0.44 0.000% * 0.2454% (0.40 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 30 23.87 +/- 0.25 0.000% * 0.2543% (0.41 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 63 27.21 +/- 0.42 0.000% * 0.2880% (0.47 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 30 20.79 +/- 0.67 0.000% * 0.0561% (0.09 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 30 27.15 +/- 0.34 0.000% * 0.2167% (0.35 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 983 (2.49, 2.91, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.492, support = 3.31, residual support = 34.3: O T HB3 ASP- 63 - HB2 ASP- 63 1.75 +/- 0.00 49.819% * 51.3418% (0.52 3.31 23.87) = 52.937% kept O T HB3 ASP- 30 - HB2 ASP- 30 1.75 +/- 0.00 49.819% * 45.6442% (0.46 3.31 45.94) = 47.062% kept QB ASP- 15 - HB3 PHE 16 4.01 +/- 0.12 0.355% * 0.0617% (0.10 0.02 51.56) = 0.000% T HB3 ASP- 63 - HB2 ASP- 70 8.24 +/- 0.23 0.005% * 0.3100% (0.52 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB2 ASP- 30 10.95 +/- 0.44 0.001% * 0.3100% (0.52 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 63 11.76 +/- 0.76 0.001% * 0.2762% (0.46 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 70 13.13 +/- 0.52 0.000% * 0.2762% (0.46 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 63 19.57 +/- 1.21 0.000% * 0.1064% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 30 23.23 +/- 0.32 0.000% * 0.2589% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 70 22.54 +/- 0.30 0.000% * 0.1602% (0.27 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 63 23.04 +/- 0.44 0.000% * 0.1602% (0.27 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 63 25.46 +/- 0.51 0.000% * 0.2589% (0.43 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 30 22.64 +/- 0.89 0.000% * 0.1064% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 70 28.39 +/- 0.38 0.000% * 0.2589% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 30 26.37 +/- 0.35 0.000% * 0.1602% (0.27 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB3 PHE 16 23.87 +/- 0.25 0.000% * 0.0658% (0.11 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 70 26.31 +/- 1.51 0.000% * 0.1064% (0.18 0.02 0.02) = 0.000% HB3 ASP- 54 - HB3 PHE 16 22.01 +/- 0.72 0.000% * 0.0382% (0.06 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB3 PHE 16 27.21 +/- 0.42 0.000% * 0.0739% (0.12 0.02 0.02) = 0.000% HB3 ASP- 90 - HB3 PHE 16 24.02 +/- 0.78 0.000% * 0.0254% (0.04 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.39, 4.39, 57.40 ppm): 2 diagonal assignments: * HA ASP- 30 - HA ASP- 30 (0.92) kept HA ASP- 70 - HA ASP- 70 (0.67) kept Peak 985 (2.45, 2.45, 41.87 ppm): 1 diagonal assignment: * HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept Peak 986 (2.88, 2.88, 41.87 ppm): 1 diagonal assignment: * HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept Peak 987 (2.88, 2.45, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.0572, support = 2.31, residual support = 38.7: O T HB2 ASP- 54 - HB3 ASP- 54 1.75 +/- 0.00 100.000% * 94.4309% (0.06 2.31 38.73) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 54 28.18 +/- 0.72 0.000% * 2.0237% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 54 31.73 +/- 0.59 0.000% * 0.9033% (0.06 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 40.09 +/- 2.76 0.000% * 2.6421% (0.19 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.45, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.0635, support = 2.31, residual support = 38.7: O T HB3 ASP- 54 - HB2 ASP- 54 1.75 +/- 0.00 100.000% * 95.1133% (0.06 2.31 38.73) = 100.000% kept QB ASP- 15 - HB2 ASP- 54 19.47 +/- 0.80 0.000% * 0.4115% (0.03 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 ASP- 54 26.79 +/- 0.76 0.000% * 2.6143% (0.20 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 54 26.13 +/- 3.14 0.000% * 1.1958% (0.09 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 54 25.80 +/- 0.45 0.000% * 0.6651% (0.05 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 989 (4.85, 4.85, 53.84 ppm): 1 diagonal assignment: * HA ASP- 54 - HA ASP- 54 (0.75) kept Peak 990 (4.96, 4.96, 54.16 ppm): 1 diagonal assignment: * HA ASP- 6 - HA ASP- 6 (0.92) kept Peak 991 (2.61, 4.96, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 3.56, residual support = 44.8: O T HB3 ASP- 6 - HA ASP- 6 3.02 +/- 0.04 94.290% * 97.0032% (0.92 3.56 44.84) = 99.980% kept T HB3 TYR 5 - HA ASP- 6 5.10 +/- 0.14 4.147% * 0.2654% (0.45 0.02 47.42) = 0.012% HB3 ASP- 75 - HA ASP- 6 6.11 +/- 0.43 1.542% * 0.4891% (0.82 0.02 23.45) = 0.008% HB3 HIS 80 - HA ASP- 6 13.84 +/- 0.15 0.010% * 0.3960% (0.66 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 6 16.06 +/- 0.29 0.004% * 0.5405% (0.91 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 6 16.54 +/- 0.16 0.004% * 0.1516% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 6 17.19 +/- 0.47 0.003% * 0.1214% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 6 22.90 +/- 1.50 0.001% * 0.3528% (0.59 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 6 26.31 +/- 3.93 0.000% * 0.5441% (0.91 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 6 28.71 +/- 4.28 0.000% * 0.1360% (0.23 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.77, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 3.31, residual support = 44.8: O T HB2 ASP- 6 - HA ASP- 6 2.41 +/- 0.08 99.999% * 99.0844% (0.91 3.31 44.84) = 100.000% kept QB ASN 88 - HA ASP- 6 20.39 +/- 0.51 0.000% * 0.5999% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 6 18.59 +/- 0.29 0.000% * 0.3156% (0.48 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 993 (2.78, 2.78, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 6 - HB2 ASP- 6 (1.00) kept Peak 994 (2.61, 2.61, 40.90 ppm): 2 diagonal assignments: * HB3 ASP- 6 - HB3 ASP- 6 (1.00) kept HB3 TYR 5 - HB3 TYR 5 (0.15) kept Peak 995 (2.48, 2.48, 41.22 ppm): 2 diagonal assignments: * QB ASP- 15 - QB ASP- 15 (1.00) kept HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept Peak 996 (4.63, 4.63, 54.49 ppm): 2 diagonal assignments: * HA ASP- 15 - HA ASP- 15 (0.94) kept HA ARG+ 47 - HA ARG+ 47 (0.26) kept Peak 997 (2.92, 4.39, 57.40 ppm): 20 chemical-shift based assignments, quality = 0.787, support = 3.26, residual support = 54.3: O T HB2 ASP- 70 - HA ASP- 70 2.77 +/- 0.05 52.821% * 41.1323% (0.68 3.28 61.48) = 54.195% kept O T HB2 ASP- 30 - HA ASP- 30 2.99 +/- 0.06 33.105% * 55.4173% (0.92 3.24 45.94) = 45.762% kept HE2 LYS+ 33 - HA ASP- 30 5.34 +/- 1.61 11.279% * 0.1054% (0.28 0.02 17.79) = 0.030% HE3 LYS+ 33 - HA ASP- 30 6.06 +/- 1.53 2.659% * 0.1934% (0.52 0.02 17.79) = 0.013% T HB2 ASP- 63 - HA ASP- 70 8.47 +/- 0.29 0.065% * 0.2511% (0.68 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 70 9.71 +/- 1.50 0.045% * 0.2252% (0.61 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA ASP- 30 11.75 +/- 0.67 0.010% * 0.3416% (0.92 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA ASP- 30 14.48 +/- 0.34 0.003% * 0.3416% (0.92 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 13.80 +/- 0.34 0.003% * 0.2511% (0.68 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 70 12.78 +/- 0.94 0.006% * 0.0775% (0.21 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 30 19.14 +/- 0.76 0.000% * 0.3063% (0.82 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 30 24.02 +/- 0.22 0.000% * 0.3348% (0.90 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 21.10 +/- 0.31 0.000% * 0.1523% (0.41 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 17.16 +/- 0.12 0.001% * 0.0387% (0.10 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 30 18.69 +/- 0.17 0.001% * 0.0527% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 22.18 +/- 1.64 0.000% * 0.1422% (0.38 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 30 21.62 +/- 0.60 0.000% * 0.1054% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 21.33 +/- 1.48 0.000% * 0.0775% (0.21 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 30 28.15 +/- 0.19 0.000% * 0.2072% (0.56 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 30.33 +/- 0.37 0.000% * 0.2462% (0.66 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 998 (2.50, 4.39, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.668, support = 3.0, residual support = 45.9: O HB3 ASP- 30 - HA ASP- 30 2.70 +/- 0.15 99.846% * 96.5005% (0.67 3.00 45.94) = 99.999% kept HB3 ASP- 63 - HA ASP- 70 8.86 +/- 0.24 0.084% * 0.5215% (0.54 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 30 12.38 +/- 0.39 0.012% * 0.7094% (0.74 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 30 10.25 +/- 1.18 0.049% * 0.1199% (0.12 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 70 15.08 +/- 0.52 0.004% * 0.4730% (0.49 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 70 15.34 +/- 1.31 0.004% * 0.0881% (0.09 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 30 22.54 +/- 0.25 0.000% * 0.4661% (0.48 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 70 20.41 +/- 0.35 0.001% * 0.2010% (0.21 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 30 21.51 +/- 0.97 0.000% * 0.1753% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 70 28.15 +/- 0.38 0.000% * 0.3427% (0.36 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 30 27.97 +/- 0.19 0.000% * 0.2734% (0.28 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 70 26.51 +/- 1.76 0.000% * 0.1289% (0.13 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1000 (2.56, 2.56, 40.90 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept Peak 1001 (4.47, 4.47, 56.10 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (0.84) kept Peak 1002 (2.40, 2.40, 40.57 ppm): 1 diagonal assignment: * HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept Peak 1003 (2.96, 2.96, 40.57 ppm): 1 diagonal assignment: * HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept Peak 1004 (4.32, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.0, residual support = 26.9: O HA ASP- 55 - HB3 ASP- 55 3.00 +/- 0.02 99.992% * 95.8322% (0.93 2.00 26.92) = 100.000% kept HA ASP- 75 - HB3 ASP- 55 16.00 +/- 0.22 0.004% * 0.8387% (0.81 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 55 19.03 +/- 0.57 0.002% * 0.8076% (0.78 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 ASP- 55 20.61 +/- 0.25 0.001% * 0.4335% (0.42 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 55 27.45 +/- 0.62 0.000% * 0.9477% (0.92 0.02 0.02) = 0.000% HA ASN 29 - HB3 ASP- 55 25.32 +/- 0.41 0.000% * 0.2984% (0.29 0.02 0.02) = 0.000% HB2 SER 27 - HB3 ASP- 55 25.94 +/- 0.37 0.000% * 0.3298% (0.32 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 55 27.02 +/- 0.14 0.000% * 0.3629% (0.35 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 ASP- 55 53.75 +/-10.52 0.000% * 0.1492% (0.14 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.32, 2.96, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 2.88, residual support = 26.9: O HA ASP- 55 - HB2 ASP- 55 2.74 +/- 0.04 99.994% * 96.7854% (0.92 2.88 26.92) = 100.000% kept HA ASP- 75 - HB2 ASP- 55 15.08 +/- 0.24 0.004% * 0.6717% (0.92 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 55 19.42 +/- 0.39 0.001% * 0.4433% (0.61 0.02 0.02) = 0.000% HA LYS+ 69 - HB2 ASP- 55 20.23 +/- 0.22 0.001% * 0.4433% (0.61 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 55 27.97 +/- 0.61 0.000% * 0.6792% (0.93 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 55 25.49 +/- 0.33 0.000% * 0.3335% (0.46 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 55 27.07 +/- 0.13 0.000% * 0.3880% (0.53 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 55 25.96 +/- 0.36 0.000% * 0.1356% (0.19 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 55 28.23 +/- 0.16 0.000% * 0.1200% (0.16 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1006 (4.32, 4.32, 56.10 ppm): 3 diagonal assignments: * HA ASP- 55 - HA ASP- 55 (1.00) kept HA LYS+ 66 - HA LYS+ 66 (0.17) kept HA ASN 29 - HA ASN 29 (0.09) kept Peak 1007 (4.70, 4.70, 53.84 ppm): 2 diagonal assignments: * HA ASP- 63 - HA ASP- 63 (0.97) kept HA ASN 88 - HA ASN 88 (0.19) kept Peak 1008 (2.50, 4.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 3.64, residual support = 23.9: O HB3 ASP- 63 - HA ASP- 63 2.91 +/- 0.07 99.464% * 98.7238% (0.90 3.64 23.87) = 99.999% kept QB MET 96 - HA ASP- 63 7.32 +/- 0.75 0.510% * 0.1309% (0.22 0.02 0.02) = 0.001% HB3 ASP- 30 - HA ASP- 63 12.81 +/- 0.39 0.014% * 0.5101% (0.84 0.02 0.02) = 0.000% QB ASP- 15 - HA ASN 88 13.81 +/- 0.38 0.009% * 0.0433% (0.07 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASN 88 20.48 +/- 0.45 0.001% * 0.1064% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 63 25.48 +/- 0.53 0.000% * 0.2207% (0.36 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASN 88 22.97 +/- 0.33 0.000% * 0.1000% (0.17 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 63 24.37 +/- 0.50 0.000% * 0.1164% (0.19 0.02 0.02) = 0.000% QB MET 96 - HA ASN 88 20.09 +/- 1.33 0.001% * 0.0257% (0.04 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASN 88 25.93 +/- 1.43 0.000% * 0.0228% (0.04 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.91, 4.70, 53.84 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 3.34, residual support = 23.9: O HB2 ASP- 63 - HA ASP- 63 2.85 +/- 0.09 99.904% * 95.7083% (0.90 3.34 23.87) = 99.999% kept HB2 ASP- 70 - HA ASP- 63 10.01 +/- 0.31 0.054% * 0.5735% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASP- 63 11.28 +/- 0.40 0.027% * 0.5735% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 63 17.35 +/- 1.75 0.003% * 0.4975% (0.78 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 63 18.08 +/- 1.05 0.002% * 0.6199% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASP- 63 15.51 +/- 0.89 0.004% * 0.0959% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 63 16.95 +/- 1.59 0.003% * 0.0959% (0.15 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 63 24.37 +/- 0.47 0.000% * 0.5190% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASN 88 18.75 +/- 0.41 0.001% * 0.1018% (0.16 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ASN 88 21.73 +/- 0.51 0.001% * 0.1125% (0.18 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASP- 63 28.63 +/- 0.40 0.000% * 0.5190% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASN 88 21.90 +/- 1.05 0.001% * 0.0975% (0.15 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASN 88 22.75 +/- 0.30 0.000% * 0.1125% (0.18 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASN 88 24.92 +/- 1.41 0.000% * 0.1018% (0.16 0.02 0.02) = 0.000% HB2 ASP- 70 - HA ASN 88 27.88 +/- 0.51 0.000% * 0.1125% (0.18 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASN 88 28.97 +/- 0.68 0.000% * 0.1216% (0.19 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASN 88 21.65 +/- 0.74 0.001% * 0.0188% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASN 88 22.09 +/- 1.01 0.000% * 0.0188% (0.03 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1010 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1011 (2.50, 2.50, 40.25 ppm): 2 diagonal assignments: * HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept HB3 ASP- 30 - HB3 ASP- 30 (0.74) kept Peak 1012 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1013 (2.63, 2.63, 40.25 ppm): 1 diagonal assignment: * HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept Peak 1014 (4.39, 2.63, 40.25 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 3.31, residual support = 61.5: O T HA ASP- 70 - HB3 ASP- 70 2.98 +/- 0.02 99.958% * 97.2925% (0.75 3.31 61.48) = 100.000% kept HA ASP- 30 - HB3 ASP- 70 14.26 +/- 0.35 0.008% * 0.5927% (0.75 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 ASP- 70 14.38 +/- 0.43 0.008% * 0.4530% (0.58 0.02 0.02) = 0.000% HA VAL 4 - HB3 ASP- 70 13.03 +/- 0.30 0.015% * 0.2437% (0.31 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 ASP- 70 14.15 +/- 0.41 0.009% * 0.3118% (0.40 0.02 0.02) = 0.000% HA GLN 56 - HB3 ASP- 70 20.51 +/- 0.47 0.001% * 0.3356% (0.43 0.02 0.02) = 0.000% HB THR 42 - HB3 ASP- 70 22.46 +/- 0.38 0.001% * 0.1478% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 ASP- 70 45.80 +/- 7.41 0.000% * 0.5315% (0.68 0.02 0.02) = 0.000% HA SER 113 - HB3 ASP- 70 52.52 +/- 9.88 0.000% * 0.0914% (0.12 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1015 (4.39, 4.39, 57.08 ppm): 1 diagonal assignment: * HA ASP- 70 - HA ASP- 70 (0.76) kept Peak 1016 (4.33, 4.33, 56.75 ppm): 1 diagonal assignment: * HA ASP- 75 - HA ASP- 75 (0.98) kept Peak 1017 (2.67, 2.67, 42.84 ppm): 1 diagonal assignment: * HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept Peak 1018 (2.60, 2.60, 42.84 ppm): 1 diagonal assignment: * HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept Peak 1019 (2.87, 2.87, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept Peak 1020 (2.45, 2.45, 41.54 ppm): 3 diagonal assignments: * HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept HB3 ASP- 90 - HB3 ASP- 90 (0.05) kept HB3 ASP- 54 - HB3 ASP- 54 (0.04) kept Peak 1021 (4.87, 4.87, 53.19 ppm): 1 diagonal assignment: * HA ASP- 83 - HA ASP- 83 (0.65) kept Peak 1022 (2.86, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 3.0, residual support = 36.8: O T HB2 ASP- 83 - HA ASP- 83 2.46 +/- 0.25 99.999% * 99.7454% (0.48 3.00 36.78) = 100.000% kept HB3 TYR 100 - HA ASP- 83 20.68 +/- 4.91 0.001% * 0.2546% (0.18 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1023 (2.43, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 36.8: O T HB3 ASP- 83 - HA ASP- 83 2.92 +/- 0.17 99.998% * 98.9247% (0.38 3.00 36.78) = 100.000% kept HG3 MET 26 - HA ASP- 83 17.44 +/- 0.42 0.002% * 1.0753% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1025 (2.55, 2.55, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept Peak 1026 (2.47, 2.47, 41.22 ppm): 3 diagonal assignments: * HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept QB ASP- 15 - QB ASP- 15 (0.64) kept HB3 ASP- 83 - HB3 ASP- 83 (0.08) kept Peak 1027 (4.49, 4.49, 54.81 ppm): 1 diagonal assignment: * HA ASP- 90 - HA ASP- 90 (0.88) kept Peak 1028 (2.47, 4.49, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 2.6, residual support = 30.6: O T HB3 ASP- 90 - HA ASP- 90 2.66 +/- 0.29 99.902% * 98.4040% (0.88 2.60 30.55) = 100.000% kept T HB3 ASP- 83 - HA ASP- 90 8.98 +/- 1.20 0.096% * 0.2584% (0.30 0.02 0.02) = 0.000% T QB ASP- 15 - HA ASP- 90 18.27 +/- 0.44 0.001% * 0.6066% (0.70 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 90 26.72 +/- 2.18 0.000% * 0.7310% (0.85 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1029 (2.55, 4.49, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 3.47, residual support = 30.6: O T HB2 ASP- 90 - HA ASP- 90 2.78 +/- 0.19 99.985% * 99.3076% (0.88 3.47 30.55) = 100.000% kept T HB3 ASP- 44 - HA ASP- 90 13.09 +/- 1.60 0.011% * 0.4777% (0.73 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 90 15.97 +/- 1.26 0.004% * 0.2146% (0.33 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1030 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: * HA ASP- 93 - HA ASP- 93 (0.80) kept HA LYS+ 20 - HA LYS+ 20 (0.05) kept Peak 1031 (2.70, 4.51, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 2.96, residual support = 27.0: O T HB2 ASP- 93 - HA ASP- 93 2.85 +/- 0.20 99.866% * 98.5332% (0.79 2.96 26.96) = 99.999% kept HB2 ASP- 44 - HA ASP- 93 8.92 +/- 0.66 0.127% * 0.5384% (0.64 0.02 0.02) = 0.001% HB3 PHE 51 - HA LYS+ 20 15.14 +/- 0.26 0.005% * 0.1269% (0.15 0.02 0.02) = 0.000% HB3 PHE 51 - HA ASP- 93 19.37 +/- 0.57 0.001% * 0.4882% (0.58 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 20 21.50 +/- 0.45 0.001% * 0.1400% (0.17 0.02 0.02) = 0.000% T HB2 ASP- 93 - HA LYS+ 20 22.97 +/- 1.88 0.000% * 0.1733% (0.21 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1032 (2.59, 4.51, 54.16 ppm): 16 chemical-shift based assignments, quality = 0.768, support = 2.96, residual support = 27.0: O T HB3 ASP- 93 - HA ASP- 93 2.35 +/- 0.08 99.586% * 95.8050% (0.77 2.96 26.96) = 99.999% kept QG MET 18 - HA LYS+ 20 6.36 +/- 0.55 0.295% * 0.1268% (0.15 0.02 8.81) = 0.000% QB ASN 29 - HA ASP- 93 9.49 +/- 0.71 0.027% * 0.2760% (0.33 0.02 0.02) = 0.000% HB3 ASP- 6 - HA LYS+ 20 8.37 +/- 0.31 0.051% * 0.0850% (0.10 0.02 1.06) = 0.000% HB3 TYR 5 - HA LYS+ 20 9.44 +/- 0.17 0.025% * 0.1746% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 93 15.21 +/- 3.11 0.004% * 0.3010% (0.36 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 93 15.57 +/- 0.67 0.001% * 0.6198% (0.74 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 20 12.17 +/- 0.46 0.006% * 0.1334% (0.16 0.02 0.02) = 0.000% HB3 HIS 80 - HA LYS+ 20 13.45 +/- 0.19 0.003% * 0.1611% (0.19 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 93 20.27 +/- 0.44 0.000% * 0.6714% (0.80 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 93 20.89 +/- 0.70 0.000% * 0.4875% (0.58 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 20 15.21 +/- 0.21 0.001% * 0.0718% (0.09 0.02 0.02) = 0.000% HB3 ASP- 75 - HA ASP- 93 24.44 +/- 0.46 0.000% * 0.5131% (0.61 0.02 0.02) = 0.000% T HB3 ASP- 93 - HA LYS+ 20 21.99 +/- 1.57 0.000% * 0.1685% (0.20 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 93 24.61 +/- 0.51 0.000% * 0.3268% (0.39 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 20 24.82 +/- 3.98 0.000% * 0.0783% (0.09 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1033 (2.70, 2.70, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept Peak 1034 (2.59, 2.59, 41.54 ppm): 1 diagonal assignment: * HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept Peak 1035 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: HA ASP- 93 - HA ASP- 93 (0.68) kept * HA LYS+ 20 - HA LYS+ 20 (0.17) kept Peak 1036 (5.38, 5.38, 54.81 ppm): 1 diagonal assignment: * HA LYS+ 21 - HA LYS+ 21 (0.73) kept Peak 1037 (1.35, 1.35, 38.31 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept Peak 1038 (1.12, 1.12, 38.31 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept Peak 1039 (1.48, 1.48, 34.75 ppm): 1 diagonal assignment: * HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept Peak 1040 (1.31, 1.31, 34.75 ppm): 1 diagonal assignment: * HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept Peak 1042 (1.30, 1.30, 25.04 ppm): 4 diagonal assignments: QG LYS+ 92 - QG LYS+ 92 (0.46) kept QG LYS+ 21 - QG LYS+ 21 (0.26) kept * HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) kept QG LYS+ 99 - QG LYS+ 99 (0.02) kept Peak 1043 (1.11, 1.11, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept Peak 1044 (1.52, 1.52, 29.57 ppm): 3 diagonal assignments: * QD LYS+ 21 - QD LYS+ 21 (0.79) kept QD LYS+ 118 - QD LYS+ 118 (0.74) kept QD LYS+ 32 - QD LYS+ 32 (0.21) kept Peak 1045 (1.54, 1.54, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept Peak 1046 (1.78, 1.78, 28.93 ppm): 1 diagonal assignment: * HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept Peak 1047 (3.61, 3.61, 61.28 ppm): 1 diagonal assignment: * HA LYS+ 32 - HA LYS+ 32 (0.97) kept Peak 1048 (3.89, 3.89, 58.69 ppm): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (0.83) kept HA LEU 68 - HA LEU 68 (0.27) kept Peak 1049 (4.12, 4.12, 58.69 ppm): 1 diagonal assignment: * HA LYS+ 34 - HA LYS+ 34 (0.92) kept Peak 1050 (1.85, 1.85, 32.48 ppm): 1 diagonal assignment: * QB LYS+ 32 - QB LYS+ 32 (0.99) kept Peak 1051 (1.97, 1.97, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept Peak 1052 (1.90, 1.90, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept Peak 1053 (2.12, 2.12, 32.16 ppm): 1 diagonal assignment: * HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept Peak 1054 (2.01, 2.01, 32.16 ppm): 2 diagonal assignments: * HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept QG MET 96 - QG MET 96 (0.01) kept Peak 1055 (1.10, 1.10, 26.66 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept Peak 1056 (1.83, 1.83, 26.66 ppm): 1 diagonal assignment: * HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept Peak 1057 (1.49, 1.49, 25.04 ppm): 1 diagonal assignment: * QG LYS+ 33 - QG LYS+ 33 (0.81) kept Peak 1058 (1.63, 1.63, 26.01 ppm): 1 diagonal assignment: * HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept Peak 1059 (1.57, 1.57, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept Peak 1060 (1.51, 1.51, 29.90 ppm): 3 diagonal assignments: * QD LYS+ 32 - QD LYS+ 32 (1.00) kept QD LYS+ 21 - QD LYS+ 21 (0.55) kept QD LYS+ 118 - QD LYS+ 118 (0.15) kept Peak 1061 (1.72, 1.72, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) kept Peak 1062 (1.62, 1.62, 28.93 ppm): 2 diagonal assignments: * HD3 LYS+ 33 - HD3 LYS+ 33 (0.92) kept HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept Peak 1063 (1.75, 1.75, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) kept Peak 1064 (1.63, 1.63, 28.93 ppm): 2 diagonal assignments: * HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept HD3 LYS+ 33 - HD3 LYS+ 33 (0.85) kept Peak 1065 (2.63, 2.63, 42.52 ppm): 2 diagonal assignments: * HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept QE LYS+ 99 - QE LYS+ 99 (0.03) kept Peak 1066 (2.98, 2.98, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept Peak 1067 (2.90, 2.90, 42.52 ppm): 1 diagonal assignment: * HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept Peak 1068 (3.06, 3.06, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept Peak 1069 (2.94, 2.94, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept Peak 1070 (4.38, 4.38, 55.13 ppm): 1 diagonal assignment: * HA LYS+ 58 - HA LYS+ 58 (0.70) kept Peak 1071 (3.02, 4.38, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 7.94, residual support = 269.5: * T HE2 LYS+ 58 - HA LYS+ 58 2.92 +/- 0.53 99.394% * 99.7611% (0.70 7.94 269.48) = 100.000% kept T HB2 ASP- 52 - HA LYS+ 58 7.35 +/- 0.29 0.594% * 0.0340% (0.10 0.02 47.35) = 0.000% HD3 ARG+ 47 - HA LYS+ 58 14.12 +/- 0.99 0.012% * 0.0626% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 58 32.17 +/- 2.62 0.000% * 0.1422% (0.40 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.94, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.703, support = 6.38, residual support = 269.5: * T HE3 LYS+ 58 - HA LYS+ 58 3.18 +/- 0.40 99.318% * 98.2669% (0.70 6.38 269.48) = 99.998% kept HB2 PHE 51 - HA LYS+ 58 7.78 +/- 0.10 0.570% * 0.2844% (0.65 0.02 76.10) = 0.002% HB2 ASP- 55 - HA LYS+ 58 11.42 +/- 0.23 0.056% * 0.1869% (0.43 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA LYS+ 58 13.56 +/- 0.43 0.020% * 0.0951% (0.22 0.02 0.02) = 0.000% HG2 MET 26 - HA LYS+ 58 17.84 +/- 0.60 0.004% * 0.2237% (0.51 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA LYS+ 58 15.55 +/- 0.43 0.009% * 0.0951% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA LYS+ 58 13.85 +/- 0.66 0.019% * 0.0417% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA LYS+ 58 19.35 +/- 0.35 0.002% * 0.0951% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA LYS+ 58 24.21 +/- 0.74 0.001% * 0.3081% (0.70 0.02 0.02) = 0.000% T HB3 PHE 16 - HA LYS+ 58 22.75 +/- 0.47 0.001% * 0.1267% (0.29 0.02 0.02) = 0.000% HB3 TYR 107 - HA LYS+ 58 46.84 +/- 7.21 0.000% * 0.2763% (0.63 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1074 (1.45, 1.45, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 58 - HB3 LYS+ 58 (0.81) kept Peak 1075 (1.86, 1.86, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept Peak 1076 (1.42, 1.42, 23.75 ppm): 1 diagonal assignment: * HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept Peak 1077 (1.33, 1.33, 23.75 ppm): 1 diagonal assignment: * HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept Peak 1078 (1.58, 1.58, 27.63 ppm): 2 diagonal assignments: * QD LYS+ 58 - QD LYS+ 58 (0.92) kept HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) kept Peak 1080 (3.02, 3.02, 41.54 ppm): 2 diagonal assignments: * HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept HB2 ASP- 52 - HB2 ASP- 52 (0.01) kept Peak 1081 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept Peak 1082 (4.34, 4.34, 56.10 ppm): 3 diagonal assignments: * HA LYS+ 66 - HA LYS+ 66 (0.85) kept HA ASN 29 - HA ASN 29 (0.61) kept HA ASP- 55 - HA ASP- 55 (0.20) kept Peak 1084 (4.34, 4.34, 59.66 ppm): 2 diagonal assignments: * HA LYS+ 69 - HA LYS+ 69 (0.81) kept HA SER 95 - HA SER 95 (0.22) kept Peak 1085 (1.55, 1.55, 33.45 ppm): 1 diagonal assignment: * HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept Peak 1086 (1.88, 1.88, 33.45 ppm): 2 diagonal assignments: HB VAL 39 - HB VAL 39 (0.75) kept * HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) kept Peak 1087 (1.78, 1.78, 35.07 ppm): 2 diagonal assignments: * HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept QB ARG+ 78 - QB ARG+ 78 (0.04) kept Peak 1088 (1.91, 1.91, 35.07 ppm): 1 diagonal assignment: * HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept Peak 1089 (1.42, 1.42, 26.34 ppm): 1 diagonal assignment: * HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept Peak 1090 (1.53, 1.53, 26.34 ppm): 1 diagonal assignment: * HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) kept Peak 1091 (1.56, 1.56, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 69 - QD LYS+ 69 (0.30) kept Peak 1092 (1.60, 1.60, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 66 - QD LYS+ 66 (0.91) kept Peak 1093 (3.08, 3.08, 38.31 ppm): 2 diagonal assignments: * HB2 ASN 12 - HB2 ASN 12 (0.88) kept HB2 TYR 107 - HB2 TYR 107 (0.06) kept Peak 1094 (0.12, 3.42, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.672, support = 7.08, residual support = 320.0: T QD2 LEU 57 - HA LEU 57 1.99 +/- 0.13 100.000% *100.0000% (0.67 7.08 320.05) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1095 (1.43, 3.42, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.633, support = 5.87, residual support = 192.4: HG2 LYS+ 58 - HA LEU 57 4.04 +/- 0.38 64.345% * 37.9894% (0.60 4.93 192.43) = 54.522% kept HB3 LYS+ 58 - HA LEU 57 4.56 +/- 0.12 33.202% * 61.4057% (0.68 7.00 192.43) = 45.474% kept HG2 ARG+ 78 - HA LEU 57 8.22 +/- 0.87 1.168% * 0.1005% (0.39 0.02 0.02) = 0.003% QG2 THR 10 - HA LEU 57 7.89 +/- 0.34 1.223% * 0.0250% (0.10 0.02 0.02) = 0.001% QB ALA 13 - HA LEU 57 15.33 +/- 0.43 0.022% * 0.1680% (0.65 0.02 0.02) = 0.000% HG13 ILE 9 - HA LEU 57 15.84 +/- 0.38 0.018% * 0.1220% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LEU 57 17.17 +/- 0.23 0.011% * 0.1289% (0.50 0.02 0.02) = 0.000% QB ALA 65 - HA LEU 57 17.28 +/- 0.22 0.011% * 0.0606% (0.23 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 8.97, residual support = 147.6: T HA PHE 51 - HA LEU 57 2.88 +/- 0.16 99.963% * 99.6105% (0.60 8.97 147.57) = 100.000% kept HA THR 11 - HA LEU 57 12.83 +/- 0.47 0.015% * 0.1957% (0.52 0.02 0.02) = 0.000% HA LEU 7 - HA LEU 57 12.07 +/- 0.18 0.019% * 0.0790% (0.21 0.02 0.02) = 0.000% HA MET 46 - HA LEU 57 16.45 +/- 0.40 0.003% * 0.1148% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1097 (1.12, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 5.98, residual support = 195.8: O T HB3 LEU 68 - HB2 LEU 68 1.75 +/- 0.00 99.991% * 97.8548% (0.84 5.98 195.77) = 100.000% kept QG2 THR 2 - HB2 LEU 68 9.22 +/- 0.74 0.005% * 0.3578% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 68 11.11 +/- 0.20 0.002% * 0.3642% (0.93 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LEU 68 13.60 +/- 0.81 0.000% * 0.3273% (0.84 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 14.47 +/- 0.61 0.000% * 0.3204% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LEU 68 12.51 +/- 1.27 0.001% * 0.0813% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB2 LEU 68 14.10 +/- 0.21 0.000% * 0.1920% (0.49 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LEU 68 14.81 +/- 0.46 0.000% * 0.1500% (0.38 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LEU 68 17.28 +/- 0.52 0.000% * 0.3522% (0.90 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.60, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 3.3, residual support = 26.6: T HB VAL 73 - HB3 LEU 68 2.58 +/- 0.75 99.441% * 88.6013% (0.26 3.30 26.64) = 99.990% kept QD LYS+ 66 - HB3 LEU 68 7.42 +/- 0.19 0.413% * 1.8940% (0.92 0.02 0.33) = 0.009% QD LYS+ 58 - HB3 LEU 68 10.40 +/- 1.59 0.048% * 0.7944% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 68 11.21 +/- 0.73 0.026% * 0.6641% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 68 11.20 +/- 0.77 0.034% * 0.4818% (0.23 0.02 0.02) = 0.000% HB3 GLN 49 - HB3 LEU 68 13.82 +/- 0.78 0.008% * 1.8648% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 68 12.72 +/- 0.62 0.018% * 0.2981% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 68 16.24 +/- 0.83 0.006% * 0.4818% (0.23 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 68 19.67 +/- 0.91 0.001% * 1.8648% (0.90 0.02 0.02) = 0.000% HB2 LEU 57 - HB3 LEU 68 17.66 +/- 0.77 0.002% * 1.1720% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB3 LEU 68 17.13 +/- 0.94 0.002% * 0.8663% (0.42 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 68 49.21 +/-11.28 0.000% * 1.0166% (0.49 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 2.95, residual support = 26.6: HB VAL 73 - HB2 LEU 68 2.94 +/- 0.90 98.881% * 87.4301% (0.26 2.95 26.64) = 99.978% kept QD LYS+ 66 - HB2 LEU 68 7.45 +/- 0.17 0.805% * 2.0886% (0.92 0.02 0.33) = 0.019% QD LYS+ 58 - HB2 LEU 68 10.72 +/- 1.53 0.102% * 0.8760% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 34 - HB2 LEU 68 11.13 +/- 0.80 0.093% * 0.5313% (0.23 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 LEU 68 11.55 +/- 0.99 0.043% * 0.7323% (0.32 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 68 14.11 +/- 0.88 0.014% * 2.0564% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 LEU 68 12.59 +/- 0.72 0.042% * 0.3288% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 LEU 68 19.62 +/- 0.89 0.003% * 2.0564% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 68 17.29 +/- 0.83 0.005% * 0.9553% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 LEU 68 16.07 +/- 0.79 0.008% * 0.5313% (0.23 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 LEU 68 18.00 +/- 0.95 0.003% * 1.2924% (0.57 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 68 48.95 +/-11.29 0.000% * 1.1211% (0.49 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 2.7, residual support = 26.6: HB VAL 73 - HG LEU 68 3.80 +/- 0.93 95.288% * 86.4079% (0.17 2.70 26.64) = 99.908% kept QD LYS+ 66 - HG LEU 68 7.49 +/- 0.33 2.811% * 2.2585% (0.60 0.02 0.33) = 0.077% HG3 LYS+ 34 - HG LEU 68 9.24 +/- 0.77 0.929% * 0.5745% (0.15 0.02 0.02) = 0.006% QD LYS+ 58 - HG LEU 68 11.42 +/- 1.59 0.219% * 0.9472% (0.25 0.02 0.02) = 0.003% HD3 LYS+ 34 - HG LEU 68 10.65 +/- 0.67 0.437% * 0.3555% (0.09 0.02 0.02) = 0.002% HB3 GLN 49 - HG LEU 68 13.45 +/- 1.13 0.061% * 2.2236% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 58 - HG LEU 68 11.82 +/- 1.27 0.124% * 0.7919% (0.21 0.02 0.02) = 0.001% HD3 LYS+ 33 - HG LEU 68 14.02 +/- 0.83 0.077% * 0.5745% (0.15 0.02 0.02) = 0.001% HB3 LEU 37 - HG LEU 68 17.76 +/- 0.87 0.018% * 2.2236% (0.59 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 68 15.95 +/- 1.08 0.026% * 1.0330% (0.27 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 68 18.11 +/- 1.23 0.011% * 1.3975% (0.37 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 68 48.09 +/-10.67 0.000% * 1.2122% (0.32 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.23, residual support = 67.7: T QE TYR 5 - HB2 LEU 68 2.88 +/- 0.25 100.000% *100.0000% (0.71 5.23 67.69) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 4.95, residual support = 67.7: T QD TYR 5 - HB2 LEU 68 2.42 +/- 0.34 99.996% * 99.8020% (0.53 4.95 67.69) = 100.000% kept QD PHE 51 - HB2 LEU 68 13.21 +/- 0.88 0.004% * 0.1980% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.23, residual support = 67.7: T QE TYR 5 - HB3 LEU 68 2.73 +/- 0.18 100.000% *100.0000% (0.71 5.23 67.69) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1106 (6.70, 1.13, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 4.95, residual support = 67.7: T QD TYR 5 - HB3 LEU 68 2.20 +/- 0.23 99.997% * 99.7551% (0.75 4.95 67.69) = 100.000% kept QD PHE 51 - HB3 LEU 68 12.91 +/- 0.69 0.003% * 0.2449% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.47, 1.13, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.492, support = 7.01, residual support = 83.7: HN LYS+ 69 - HB3 LEU 68 3.22 +/- 0.48 45.663% * 77.3045% (0.60 6.91 45.54) = 74.619% kept O HN LEU 68 - HB3 LEU 68 3.13 +/- 0.48 54.329% * 22.1004% (0.16 7.30 195.77) = 25.381% kept HN GLU- 60 - HB3 LEU 68 14.91 +/- 0.57 0.007% * 0.0684% (0.18 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LEU 68 24.09 +/- 0.71 0.000% * 0.3449% (0.93 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LEU 68 24.14 +/- 0.71 0.000% * 0.1818% (0.49 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1108 (8.46, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 7.43, residual support = 45.5: HN LYS+ 69 - HB2 LEU 68 3.10 +/- 0.53 99.998% * 99.4850% (0.84 7.43 45.54) = 100.000% kept HN GLU- 89 - HB2 LEU 68 24.27 +/- 0.91 0.001% * 0.2758% (0.86 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LEU 68 24.36 +/- 0.63 0.001% * 0.2392% (0.75 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 7.32, residual support = 169.1: O HN LEU 68 - HA LEU 68 2.75 +/- 0.01 83.846% * 46.8987% (0.26 7.17 195.77) = 82.271% kept O HN LYS+ 69 - HA LEU 68 3.61 +/- 0.00 16.146% * 52.4812% (0.26 8.02 45.54) = 17.729% kept HN GLU- 60 - HA LEU 68 13.13 +/- 0.22 0.007% * 0.1433% (0.28 0.02 0.02) = 0.000% HN GLU- 89 - HA LEU 68 22.88 +/- 0.40 0.000% * 0.3023% (0.60 0.02 0.02) = 0.000% HN ASN 12 - HA LEU 68 19.52 +/- 0.30 0.001% * 0.0776% (0.15 0.02 0.02) = 0.000% HN ASP- 15 - HA LEU 68 24.66 +/- 0.33 0.000% * 0.0969% (0.19 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1111 (8.48, 0.85, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.579, support = 7.19, residual support = 185.8: HN LEU 68 - QD1 LEU 68 3.51 +/- 0.48 77.806% * 74.9287% (0.61 7.20 195.77) = 93.349% kept HN LYS+ 69 - QD1 LEU 68 4.55 +/- 0.25 17.227% * 24.1042% (0.20 7.10 45.54) = 6.649% kept HN LEU 68 - QD1 LEU 7 6.75 +/- 0.37 1.781% * 0.0317% (0.09 0.02 0.02) = 0.001% HN GLU- 60 - QD1 LEU 50 8.05 +/- 0.34 0.646% * 0.0482% (0.14 0.02 0.02) = 0.000% HN LEU 68 - QD1 LEU 50 8.24 +/- 0.24 0.536% * 0.0452% (0.13 0.02 0.02) = 0.000% HN LYS+ 69 - QD1 LEU 7 7.30 +/- 0.23 1.106% * 0.0104% (0.03 0.02 0.02) = 0.000% HN LYS+ 69 - QD1 LEU 50 7.87 +/- 0.22 0.716% * 0.0148% (0.04 0.02 0.02) = 0.000% HN GLU- 60 - QD1 LEU 68 12.93 +/- 0.30 0.037% * 0.2220% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 68 15.24 +/- 0.39 0.014% * 0.1411% (0.41 0.02 0.02) = 0.000% HN GLU- 60 - QD1 LEU 7 12.83 +/- 0.90 0.039% * 0.0338% (0.10 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 68 19.34 +/- 0.38 0.003% * 0.2220% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 50 13.92 +/- 0.22 0.023% * 0.0307% (0.09 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 7 13.28 +/- 0.44 0.030% * 0.0215% (0.06 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 50 16.63 +/- 0.61 0.008% * 0.0482% (0.14 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 68 18.61 +/- 0.46 0.004% * 0.0464% (0.14 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 7 18.25 +/- 0.97 0.005% * 0.0338% (0.10 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 7 15.77 +/- 0.19 0.011% * 0.0071% (0.02 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 50 17.79 +/- 0.30 0.005% * 0.0101% (0.03 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 5.98, residual support = 195.8: HN LEU 68 - HG LEU 68 2.81 +/- 0.78 99.978% * 99.2500% (0.53 5.98 195.77) = 100.000% kept HN GLU- 60 - HG LEU 68 14.71 +/- 1.02 0.018% * 0.3433% (0.55 0.02 0.02) = 0.000% HN ASN 12 - HG LEU 68 18.83 +/- 0.93 0.003% * 0.2630% (0.42 0.02 0.02) = 0.000% HN GLU- 89 - HG LEU 68 23.06 +/- 1.08 0.001% * 0.1437% (0.23 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.56, residual support = 195.8: HN LEU 68 - QD2 LEU 68 2.33 +/- 0.46 97.038% * 99.1189% (0.61 7.56 195.77) = 99.997% kept HN LYS+ 69 - QD2 LEU 68 4.31 +/- 0.28 2.944% * 0.0856% (0.20 0.02 45.54) = 0.003% HN GLU- 60 - QD2 LEU 68 11.52 +/- 0.77 0.014% * 0.2797% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD2 LEU 68 15.18 +/- 0.66 0.002% * 0.1777% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QD2 LEU 68 18.44 +/- 0.73 0.001% * 0.2797% (0.65 0.02 0.02) = 0.000% HN ASP- 15 - QD2 LEU 68 19.35 +/- 0.62 0.001% * 0.0585% (0.14 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 6.43, residual support = 45.0: T HA ALA 24 - HB2 LEU 68 2.57 +/- 0.75 99.563% * 99.3930% (0.78 6.43 44.95) = 99.999% kept HA2 GLY 25 - HB2 LEU 68 6.65 +/- 0.92 0.409% * 0.2097% (0.53 0.02 22.97) = 0.001% HA LYS+ 32 - HB2 LEU 68 12.25 +/- 0.41 0.027% * 0.1143% (0.29 0.02 0.02) = 0.000% HD3 PRO 17 - HB2 LEU 68 21.64 +/- 0.76 0.001% * 0.2830% (0.71 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 6.56, residual support = 45.0: T HA ALA 24 - HB3 LEU 68 2.79 +/- 0.70 99.491% * 99.4395% (0.90 6.56 44.95) = 99.999% kept HA2 GLY 25 - HB3 LEU 68 7.02 +/- 0.74 0.477% * 0.1178% (0.35 0.02 22.97) = 0.001% HA LYS+ 32 - HB3 LEU 68 12.23 +/- 0.46 0.032% * 0.1528% (0.45 0.02 0.02) = 0.000% HD3 PRO 17 - HB3 LEU 68 21.38 +/- 0.79 0.001% * 0.2899% (0.86 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1116 (4.36, 3.88, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.2, residual support = 48.6: O T HB2 SER 67 - HB3 SER 67 1.75 +/- 0.00 99.661% * 97.7149% (1.00 3.20 48.59) = 99.999% kept HA LYS+ 66 - HB3 SER 67 4.77 +/- 0.47 0.280% * 0.2976% (0.49 0.02 73.52) = 0.001% T HA LYS+ 69 - HB3 SER 67 6.70 +/- 0.66 0.045% * 0.2513% (0.41 0.02 27.60) = 0.000% T HA ALA 65 - HB3 SER 67 8.32 +/- 0.45 0.009% * 0.5643% (0.92 0.02 0.02) = 0.000% HA VAL 4 - HB3 SER 67 9.75 +/- 0.61 0.004% * 0.4439% (0.73 0.02 0.02) = 0.000% T HA ASN 29 - HB3 SER 67 12.37 +/- 0.25 0.001% * 0.3461% (0.57 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 SER 67 18.07 +/- 0.62 0.000% * 0.2294% (0.38 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 SER 67 42.71 +/- 8.11 0.000% * 0.1524% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1117 (4.66, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 48.6: O T HA SER 67 - HB3 SER 67 2.47 +/- 0.10 99.268% * 97.9354% (0.97 3.20 48.59) = 99.999% kept HA SER 27 - HB3 SER 67 5.63 +/- 0.24 0.727% * 0.1761% (0.28 0.02 0.02) = 0.001% HA LEU 61 - HB3 SER 67 13.07 +/- 0.28 0.005% * 0.6114% (0.97 0.02 0.02) = 0.000% HA ARG+ 47 - HB3 SER 67 18.43 +/- 0.48 0.001% * 0.5073% (0.80 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 67 23.49 +/- 0.47 0.000% * 0.3333% (0.53 0.02 0.02) = 0.000% HA PRO 17 - HB3 SER 67 24.05 +/- 0.54 0.000% * 0.2604% (0.41 0.02 0.02) = 0.000% HA ASP- 15 - HB3 SER 67 29.18 +/- 0.55 0.000% * 0.1761% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.30, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1119 (8.47, 3.88, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.392, support = 5.38, residual support = 35.1: HN LEU 68 - HB3 SER 67 3.73 +/- 0.42 67.160% * 55.6964% (0.41 5.47 37.94) = 72.405% kept HN LYS+ 69 - HB3 SER 67 4.26 +/- 0.69 32.832% * 43.4203% (0.34 5.14 27.60) = 27.595% kept HN GLU- 60 - HB3 SER 67 17.96 +/- 0.27 0.006% * 0.2222% (0.45 0.02 0.02) = 0.000% HN GLU- 89 - HB3 SER 67 27.66 +/- 0.40 0.000% * 0.4139% (0.84 0.02 0.02) = 0.000% HN ASN 12 - HB3 SER 67 24.54 +/- 0.38 0.001% * 0.1236% (0.25 0.02 0.02) = 0.000% HN ASP- 15 - HB3 SER 67 29.62 +/- 0.43 0.000% * 0.1236% (0.25 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1120 (8.67, 3.88, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.21, residual support = 48.6: O HN SER 67 - HB3 SER 67 3.08 +/- 0.19 99.997% * 99.4038% (0.61 6.21 48.59) = 100.000% kept HN ALA 81 - HB3 SER 67 19.57 +/- 0.41 0.002% * 0.1800% (0.34 0.02 0.02) = 0.000% HN VAL 84 - HB3 SER 67 22.91 +/- 0.43 0.001% * 0.2987% (0.57 0.02 0.02) = 0.000% HN THR 85 - HB3 SER 67 24.68 +/- 0.44 0.000% * 0.1175% (0.22 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1121 (3.88, 4.36, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 3.2, residual support = 48.6: O T HB3 SER 67 - HB2 SER 67 1.75 +/- 0.00 99.813% * 96.0767% (0.98 3.20 48.59) = 99.999% kept HA LEU 68 - HB2 SER 67 5.05 +/- 0.34 0.186% * 0.6119% (1.00 0.02 37.94) = 0.001% QB SER 95 - HB2 SER 67 11.33 +/- 0.29 0.001% * 0.4443% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 67 16.22 +/- 0.23 0.000% * 0.3958% (0.65 0.02 0.02) = 0.000% HB3 SER 45 - HB2 SER 67 23.36 +/- 0.45 0.000% * 0.6119% (1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 67 23.33 +/- 0.27 0.000% * 0.4899% (0.80 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 67 22.30 +/- 0.27 0.000% * 0.3464% (0.57 0.02 0.02) = 0.000% HB THR 41 - HB2 SER 67 24.35 +/- 0.42 0.000% * 0.4443% (0.73 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 67 39.38 +/- 6.44 0.000% * 0.5788% (0.95 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.56, 4.36, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.97, residual support = 46.9: T HA2 GLY 25 - HB2 SER 67 3.80 +/- 0.10 100.000% *100.0000% (0.84 4.97 46.90) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1123 (3.56, 3.88, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.0, residual support = 46.9: HA2 GLY 25 - HB3 SER 67 4.17 +/- 0.13 100.000% *100.0000% (0.84 4.00 46.90) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1124 (4.07, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.9, residual support = 46.9: HA1 GLY 25 - HB3 SER 67 2.61 +/- 0.13 99.973% * 98.2147% (0.73 4.90 46.90) = 100.000% kept HD2 PRO 23 - HB3 SER 67 10.29 +/- 0.26 0.027% * 0.1228% (0.22 0.02 0.02) = 0.000% T HB2 SER 45 - HB3 SER 67 22.95 +/- 0.52 0.000% * 0.5325% (0.97 0.02 0.02) = 0.000% HA1 GLY 40 - HB3 SER 67 25.83 +/- 0.60 0.000% * 0.3790% (0.69 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 67 35.01 +/- 5.63 0.000% * 0.5325% (0.97 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 67 34.41 +/- 5.40 0.000% * 0.1092% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 67 66.13 +/-16.89 0.000% * 0.1092% (0.20 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1125 (4.08, 4.36, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.0, residual support = 46.9: T HA1 GLY 25 - HB2 SER 67 2.08 +/- 0.09 100.000% * 98.9869% (0.97 6.00 46.90) = 100.000% kept HB2 SER 45 - HB2 SER 67 22.98 +/- 0.48 0.000% * 0.3300% (0.97 0.02 0.02) = 0.000% HA1 GLY 40 - HB2 SER 67 25.47 +/- 0.57 0.000% * 0.1283% (0.38 0.02 0.02) = 0.000% HB THR 106 - HB2 SER 67 35.28 +/- 5.64 0.000% * 0.2483% (0.73 0.02 0.02) = 0.000% HA THR 106 - HB2 SER 67 34.68 +/- 5.45 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 SER 67 65.94 +/-17.03 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1126 (4.66, 4.36, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 48.6: O T HA SER 67 - HB2 SER 67 2.48 +/- 0.08 99.268% * 97.7982% (0.97 3.00 48.59) = 99.999% kept HA SER 27 - HB2 SER 67 5.65 +/- 0.18 0.725% * 0.1878% (0.28 0.02 0.02) = 0.001% HA LEU 61 - HB2 SER 67 12.87 +/- 0.34 0.005% * 0.6520% (0.97 0.02 0.02) = 0.000% HA ARG+ 47 - HB2 SER 67 18.22 +/- 0.45 0.001% * 0.5410% (0.80 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 67 22.52 +/- 0.35 0.000% * 0.3554% (0.53 0.02 0.02) = 0.000% HA PRO 17 - HB2 SER 67 23.10 +/- 0.50 0.000% * 0.2777% (0.41 0.02 0.02) = 0.000% HA ASP- 15 - HB2 SER 67 28.36 +/- 0.48 0.000% * 0.1878% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1127 (5.30, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1128 (8.48, 4.36, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 5.33, residual support = 37.1: HN LEU 68 - HB2 SER 67 2.83 +/- 0.32 62.851% * 85.9055% (0.73 5.41 37.94) = 91.617% kept HN LYS+ 69 - HB2 SER 67 3.12 +/- 0.51 37.147% * 13.2997% (0.14 4.49 27.60) = 8.383% kept HN GLU- 60 - HB2 SER 67 17.66 +/- 0.31 0.001% * 0.3344% (0.76 0.02 0.02) = 0.000% HN ASN 12 - HB2 SER 67 23.94 +/- 0.35 0.000% * 0.2302% (0.53 0.02 0.02) = 0.000% HN GLU- 89 - HB2 SER 67 27.34 +/- 0.38 0.000% * 0.2302% (0.53 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1129 (8.67, 4.36, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.75, residual support = 48.6: O HN SER 67 - HB2 SER 67 3.61 +/- 0.15 99.992% * 99.3560% (0.61 5.75 48.59) = 100.000% kept HN ALA 81 - HB2 SER 67 18.90 +/- 0.27 0.005% * 0.1944% (0.34 0.02 0.02) = 0.000% HN VAL 84 - HB2 SER 67 22.74 +/- 0.41 0.002% * 0.3227% (0.57 0.02 0.02) = 0.000% HN THR 85 - HB2 SER 67 24.59 +/- 0.40 0.001% * 0.1269% (0.22 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1130 (8.48, 4.66, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 5.57, residual support = 37.9: O HN LEU 68 - HA SER 67 2.41 +/- 0.02 97.325% * 99.0437% (0.59 5.57 37.94) = 99.998% kept HN LYS+ 69 - HA SER 67 4.39 +/- 0.05 2.674% * 0.0663% (0.11 0.02 27.60) = 0.002% HN GLU- 60 - HA SER 67 16.10 +/- 0.20 0.001% * 0.3744% (0.62 0.02 0.02) = 0.000% HN ASN 12 - HA SER 67 22.29 +/- 0.28 0.000% * 0.2578% (0.43 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 67 25.36 +/- 0.35 0.000% * 0.2578% (0.43 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1131 (8.69, 4.66, 56.43 ppm): 2 chemical-shift based assignments, quality = 0.727, support = 5.75, residual support = 48.6: O HN SER 67 - HA SER 67 2.91 +/- 0.01 99.998% * 99.6136% (0.73 5.75 48.59) = 100.000% kept HN ALA 81 - HA SER 67 17.38 +/- 0.19 0.002% * 0.3864% (0.81 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1132 (1.98, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 2.53, residual support = 49.9: T HB3 MET 26 - HG LEU 68 3.72 +/- 0.52 94.318% * 92.5942% (0.27 2.53 49.95) = 99.920% kept T HG3 PRO 23 - HG LEU 68 6.27 +/- 1.01 5.406% * 1.2473% (0.47 0.02 0.02) = 0.077% HB2 LYS+ 33 - HG LEU 68 11.82 +/- 0.56 0.113% * 1.5439% (0.58 0.02 0.02) = 0.002% T HB3 GLU- 36 - HG LEU 68 14.32 +/- 0.26 0.037% * 1.2473% (0.47 0.02 0.02) = 0.001% HB2 MET 46 - HG LEU 68 14.08 +/- 0.80 0.044% * 0.7317% (0.27 0.02 0.02) = 0.000% HB2 GLU- 19 - HG LEU 68 15.14 +/- 0.52 0.029% * 0.5567% (0.21 0.02 0.02) = 0.000% HB ILE 9 - HG LEU 68 14.29 +/- 0.76 0.045% * 0.2518% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - HG LEU 68 19.86 +/- 1.10 0.006% * 1.4637% (0.55 0.02 0.02) = 0.000% QG MET 102 - HG LEU 68 24.53 +/- 3.75 0.002% * 0.3634% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1133 (1.84, 2.19, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.357, support = 0.0183, residual support = 12.2: HB2 LYS+ 69 - HG LEU 68 7.19 +/- 0.56 56.487% * 3.2074% (0.12 0.02 45.54) = 26.801% kept HB2 LEU 50 - HG LEU 68 10.02 +/- 1.31 10.584% * 14.9611% (0.56 0.02 0.02) = 23.425% kept QB LYS+ 32 - HG LEU 68 9.82 +/- 0.53 8.729% * 13.5374% (0.51 0.02 0.02) = 17.481% kept HG2 LYS+ 32 - HG LEU 68 9.75 +/- 0.30 8.666% * 13.5374% (0.51 0.02 0.02) = 17.356% kept HG LEU 35 - HG LEU 68 10.48 +/- 0.84 6.351% * 6.6630% (0.25 0.02 0.02) = 6.259% kept HB2 LYS+ 58 - HG LEU 68 12.08 +/- 1.28 3.064% * 7.2662% (0.27 0.02 0.02) = 3.293% HB2 LEU 35 - HG LEU 68 11.83 +/- 1.16 3.303% * 6.6630% (0.25 0.02 0.02) = 3.255% QB GLU- 60 - HG LEU 68 13.30 +/- 0.90 1.482% * 3.6083% (0.14 0.02 0.02) = 0.791% HB3 MET 46 - HG LEU 68 14.19 +/- 0.67 0.941% * 4.0413% (0.15 0.02 0.02) = 0.563% HB VAL 82 - HG LEU 68 17.64 +/- 0.93 0.263% * 13.5374% (0.51 0.02 0.02) = 0.526% HG3 PRO 17 - HG LEU 68 19.95 +/- 1.18 0.130% * 12.9777% (0.49 0.02 0.02) = 0.249% Distance limit 5.39 A violated in 20 structures by 1.18 A, eliminated. Peak unassigned. Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 3.31, residual support = 20.1: O HN THR 2 - HA THR 2 2.93 +/- 0.00 99.641% * 97.6744% (0.67 3.31 20.10) = 99.999% kept HN GLY 25 - HA THR 2 7.62 +/- 0.40 0.350% * 0.2428% (0.28 0.02 0.19) = 0.001% HN LEU 71 - HA THR 2 14.87 +/- 0.28 0.006% * 0.4057% (0.46 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 2 18.35 +/- 0.20 0.002% * 0.4514% (0.51 0.02 0.02) = 0.000% HN THR 106 - HA THR 2 36.28 +/- 7.82 0.000% * 0.5297% (0.60 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 2 60.82 +/-19.39 0.000% * 0.5790% (0.66 0.02 0.02) = 0.000% HN ASP- 54 - HA THR 2 24.09 +/- 0.59 0.000% * 0.1169% (0.13 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.76, 4.21, 62.25 ppm): 10 chemical-shift based assignments, quality = 0.186, support = 3.05, residual support = 21.7: T QB GLU- 3 - HA THR 2 4.05 +/- 0.01 99.813% * 87.9773% (0.19 3.05 21.70) = 99.997% kept QD1 LEU 71 - HA THR 2 12.99 +/- 0.26 0.092% * 1.8001% (0.58 0.02 0.02) = 0.002% HD2 LYS+ 20 - HA THR 2 16.05 +/- 0.34 0.026% * 1.1749% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 2 16.77 +/- 0.50 0.020% * 1.0918% (0.35 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 2 17.36 +/- 0.32 0.016% * 1.1749% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA THR 2 17.79 +/- 0.45 0.014% * 1.0918% (0.35 0.02 0.02) = 0.000% QB ARG+ 78 - HA THR 2 19.36 +/- 0.16 0.008% * 1.6617% (0.54 0.02 0.02) = 0.000% HB2 LEU 61 - HA THR 2 21.00 +/- 0.34 0.005% * 1.5860% (0.51 0.02 0.02) = 0.000% QB LYS+ 109 - HA THR 2 36.48 +/- 9.18 0.003% * 1.7334% (0.56 0.02 0.02) = 0.000% HB2 LEU 37 - HA THR 2 23.88 +/- 0.51 0.002% * 0.7079% (0.23 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1137 (4.76, 4.21, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (8.34, 4.21, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.83, residual support = 21.7: O HN GLU- 3 - HA THR 2 2.15 +/- 0.00 99.999% * 96.5494% (0.67 3.83 21.70) = 100.000% kept HN LEU 28 - HA THR 2 16.86 +/- 0.33 0.000% * 0.1725% (0.23 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 2 34.70 +/- 7.21 0.000% * 0.4881% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 2 30.02 +/- 4.26 0.000% * 0.4784% (0.63 0.02 0.02) = 0.000% HN THR 11 - HA THR 2 26.26 +/- 0.23 0.000% * 0.3672% (0.49 0.02 0.02) = 0.000% HN GLN 56 - HA THR 2 25.63 +/- 0.59 0.000% * 0.2462% (0.33 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 2 32.81 +/- 6.56 0.000% * 0.1126% (0.15 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 2 29.88 +/- 0.29 0.000% * 0.4784% (0.63 0.02 0.02) = 0.000% HN VAL 39 - HA THR 2 25.09 +/- 0.25 0.000% * 0.1406% (0.19 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 2 46.10 +/-12.83 0.000% * 0.4784% (0.63 0.02 0.02) = 0.000% HN ASN 88 - HA THR 2 34.26 +/- 0.54 0.000% * 0.4881% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1141 (0.83, 4.22, 28.28 ppm): 22 chemical-shift based assignments, quality = 0.687, support = 3.51, residual support = 27.9: QG1 VAL 84 - HB THR 85 3.50 +/- 0.59 87.834% * 38.4786% (0.65 3.48 27.93) = 85.469% kept QG2 VAL 84 - HB THR 85 5.20 +/- 0.44 9.979% * 57.5347% (0.92 3.65 27.93) = 14.519% kept QG2 VAL 39 - HB THR 85 7.14 +/- 0.68 1.640% * 0.2479% (0.73 0.02 0.02) = 0.010% QD1 LEU 68 - HB THR 2 9.76 +/- 0.33 0.265% * 0.0880% (0.26 0.02 0.02) = 0.001% QG2 ILE 79 - HB THR 85 13.41 +/- 0.60 0.035% * 0.3230% (0.95 0.02 0.02) = 0.000% QG2 ILE 9 - HB THR 85 13.10 +/- 0.63 0.042% * 0.2345% (0.69 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 85 12.32 +/- 1.04 0.064% * 0.0851% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 14.39 +/- 0.52 0.023% * 0.2322% (0.68 0.02 0.02) = 0.000% QG2 ILE 79 - HB THR 2 15.70 +/- 0.53 0.014% * 0.2698% (0.79 0.02 0.02) = 0.000% HG LEU 71 - HB THR 2 17.23 +/- 1.10 0.013% * 0.2846% (0.83 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 85 14.98 +/- 0.62 0.018% * 0.1933% (0.57 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 2 14.57 +/- 0.75 0.022% * 0.1615% (0.47 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 85 15.33 +/- 0.90 0.015% * 0.1662% (0.49 0.02 0.02) = 0.000% QG2 ILE 9 - HB THR 2 17.48 +/- 0.79 0.007% * 0.1959% (0.57 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 2 17.91 +/- 0.66 0.007% * 0.1388% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HB THR 85 21.92 +/- 0.76 0.002% * 0.3407% (1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB THR 85 18.32 +/- 0.66 0.005% * 0.1054% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 2 17.84 +/- 1.32 0.007% * 0.0711% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 21.11 +/- 0.68 0.002% * 0.1939% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HB THR 2 23.83 +/- 0.64 0.001% * 0.2633% (0.77 0.02 0.02) = 0.000% QG2 VAL 39 - HB THR 2 22.90 +/- 0.52 0.002% * 0.2071% (0.61 0.02 0.02) = 0.000% QG1 VAL 84 - HB THR 2 25.69 +/- 0.81 0.001% * 0.1845% (0.54 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1142 (4.76, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1143 (8.64, 4.21, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 5.2, residual support = 34.3: O HN THR 85 - HB THR 85 2.41 +/- 0.30 97.145% * 98.7002% (0.83 5.20 34.33) = 99.992% kept HN VAL 84 - HB THR 85 4.41 +/- 0.48 2.829% * 0.2782% (0.61 0.02 27.93) = 0.008% HN VAL 82 - HB THR 85 9.76 +/- 0.60 0.025% * 0.1065% (0.23 0.02 0.02) = 0.000% HN VAL 84 - HB THR 2 29.52 +/- 0.59 0.000% * 0.3330% (0.73 0.02 0.02) = 0.000% HN THR 85 - HB THR 2 31.42 +/- 0.67 0.000% * 0.4546% (0.99 0.02 0.02) = 0.000% HN VAL 82 - HB THR 2 25.70 +/- 0.66 0.000% * 0.1275% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1144 (8.20, 4.21, 28.28 ppm): 18 chemical-shift based assignments, quality = 0.603, support = 4.44, residual support = 41.9: HN GLY 86 - HB THR 85 4.14 +/- 0.24 81.487% * 58.4292% (0.61 4.62 46.86) = 87.865% kept HN GLY 87 - HB THR 85 5.38 +/- 0.16 17.217% * 38.1843% (0.57 3.19 6.04) = 12.132% kept HN ASP- 93 - HB THR 85 10.20 +/- 1.94 1.059% * 0.1189% (0.28 0.02 0.02) = 0.002% HN LYS+ 99 - HB THR 85 16.17 +/- 3.98 0.116% * 0.1189% (0.28 0.02 0.02) = 0.000% HN LEU 31 - HB THR 2 16.53 +/- 0.60 0.021% * 0.3190% (0.76 0.02 0.02) = 0.000% HN LEU 31 - HB THR 85 16.36 +/- 0.81 0.022% * 0.2664% (0.64 0.02 0.02) = 0.000% HN GLY 64 - HB THR 85 16.28 +/- 0.81 0.023% * 0.2532% (0.61 0.02 0.02) = 0.000% HN MET 96 - HB THR 85 15.22 +/- 1.47 0.040% * 0.1433% (0.34 0.02 0.02) = 0.000% HN GLY 64 - HB THR 2 21.24 +/- 1.30 0.005% * 0.3031% (0.73 0.02 0.02) = 0.000% HN ARG+ 115 - HB THR 2 51.79 +/-15.98 0.003% * 0.3031% (0.73 0.02 0.02) = 0.000% HN MET 96 - HB THR 2 26.27 +/- 1.54 0.001% * 0.1716% (0.41 0.02 0.02) = 0.000% HN GLY 108 - HB THR 85 33.32 +/- 8.49 0.002% * 0.1189% (0.28 0.02 0.02) = 0.000% HN GLY 108 - HB THR 2 39.43 +/- 9.51 0.001% * 0.1424% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB THR 2 28.50 +/- 3.53 0.001% * 0.1424% (0.34 0.02 0.02) = 0.000% HN GLY 86 - HB THR 2 32.87 +/- 0.63 0.000% * 0.3031% (0.73 0.02 0.02) = 0.000% HN ASP- 93 - HB THR 2 30.68 +/- 1.25 0.001% * 0.1424% (0.34 0.02 0.02) = 0.000% HN GLY 87 - HB THR 2 34.74 +/- 0.75 0.000% * 0.2867% (0.69 0.02 0.02) = 0.000% HN ARG+ 115 - HB THR 85 51.09 +/- 9.18 0.000% * 0.2532% (0.61 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1145 (8.35, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.709, support = 2.99, residual support = 20.9: HN THR 11 - QG2 THR 14 2.40 +/- 0.51 79.534% * 39.6026% (0.69 2.76 20.63) = 73.522% kept HN GLU- 3 - QG2 THR 2 3.10 +/- 0.08 20.188% * 56.1847% (0.75 3.63 21.70) = 26.477% kept HN ASP- 83 - QG2 THR 14 7.41 +/- 0.93 0.089% * 0.2765% (0.67 0.02 0.02) = 0.001% HN VAL 39 - QG2 THR 14 6.62 +/- 0.73 0.174% * 0.0580% (0.14 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 14 11.25 +/- 0.85 0.007% * 0.3311% (0.80 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 2 13.30 +/- 0.34 0.004% * 0.0703% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 14 15.16 +/- 0.46 0.002% * 0.1129% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 2 27.56 +/- 6.15 0.000% * 0.3160% (0.76 0.02 0.02) = 0.000% HN THR 11 - QG2 THR 2 20.52 +/- 1.05 0.000% * 0.2741% (0.66 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 14 16.71 +/- 0.57 0.001% * 0.0737% (0.18 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 14 27.62 +/- 7.12 0.000% * 0.3311% (0.80 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 14 22.50 +/- 0.28 0.000% * 0.3245% (0.78 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 2 23.90 +/- 3.49 0.000% * 0.2639% (0.64 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 2 26.03 +/- 5.52 0.000% * 0.1078% (0.26 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 14 24.31 +/- 3.06 0.000% * 0.2765% (0.67 0.02 0.02) = 0.000% HN ASP- 83 - QG2 THR 2 23.50 +/- 0.96 0.000% * 0.2639% (0.64 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 2 21.03 +/- 0.63 0.000% * 0.1078% (0.26 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 2 19.29 +/- 1.16 0.000% * 0.0553% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 14 26.43 +/- 6.00 0.000% * 0.1129% (0.27 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 2 27.26 +/- 0.97 0.000% * 0.3160% (0.76 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 2 37.14 +/-10.72 0.000% * 0.2639% (0.64 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 14 37.74 +/-11.52 0.000% * 0.2765% (0.67 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1146 (1.11, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.31, residual support = 20.1: O T QG2 THR 2 - HA THR 2 2.34 +/- 0.12 99.990% * 95.4372% (0.49 3.31 20.10) = 100.000% kept HB3 LEU 68 - HA THR 2 11.75 +/- 0.70 0.008% * 0.4500% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 15.94 +/- 0.24 0.001% * 0.6894% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 18.20 +/- 0.28 0.000% * 0.6894% (0.58 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 21.13 +/- 0.21 0.000% * 0.6074% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 21.85 +/- 0.22 0.000% * 0.7124% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 2 21.12 +/- 0.68 0.000% * 0.4182% (0.35 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 22.19 +/- 0.53 0.000% * 0.4500% (0.38 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 2 23.14 +/- 0.27 0.000% * 0.5460% (0.46 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.02, 4.21, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.507, support = 0.0169, residual support = 0.0169: QG1 VAL 43 - HB THR 85 8.52 +/- 0.78 74.788% * 6.7964% (0.54 0.02 0.02) = 66.939% kept QG2 THR 62 - HB THR 85 11.64 +/- 0.82 12.601% * 10.4826% (0.83 0.02 0.02) = 17.397% kept QG1 VAL 38 - HB THR 85 13.56 +/- 0.71 4.615% * 8.0289% (0.64 0.02 0.02) = 4.880% QG2 THR 10 - HB THR 85 14.39 +/- 0.52 3.302% * 10.5060% (0.84 0.02 0.02) = 4.568% QG2 THR 106 - HB THR 85 24.98 +/- 7.21 1.855% * 9.6982% (0.77 0.02 0.02) = 2.369% QG1 VAL 38 - HB THR 2 17.51 +/- 0.90 1.132% * 9.6124% (0.76 0.02 0.02) = 1.433% QG1 VAL 43 - HB THR 2 19.33 +/- 0.60 0.614% * 8.1367% (0.65 0.02 0.02) = 0.658% QG2 THR 106 - HB THR 2 31.41 +/- 7.32 0.422% * 11.6109% (0.92 0.02 0.02) = 0.646% QG2 THR 10 - HB THR 2 21.11 +/- 0.68 0.354% * 12.5779% (1.00 0.02 0.02) = 0.587% QG2 THR 62 - HB THR 2 21.52 +/- 0.81 0.316% * 12.5500% (1.00 0.02 0.02) = 0.523% Distance limit 5.22 A violated in 20 structures by 3.07 A, eliminated. Peak unassigned. Peak 1148 (4.22, 4.22, 56.75 ppm): 2 diagonal assignments: * HA GLU- 3 - HA GLU- 3 (0.85) kept HA GLU- 101 - HA GLU- 101 (0.09) kept Peak 1149 (8.35, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.681, support = 5.13, residual support = 50.6: O HN GLU- 3 - HA GLU- 3 2.77 +/- 0.19 22.121% * 85.8824% (0.89 5.19 58.56) = 72.699% kept O HN VAL 4 - HA GLU- 3 2.31 +/- 0.03 61.676% * 11.5562% (0.12 4.98 29.54) = 27.275% kept O HN GLU- 101 - HA GLU- 101 2.89 +/- 0.03 16.179% * 0.0420% (0.11 0.02 14.41) = 0.026% HN ASP- 104 - HA GLU- 101 8.87 +/- 0.23 0.020% * 0.0197% (0.05 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 101 12.44 +/- 0.33 0.003% * 0.0524% (0.14 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 3 15.71 +/- 0.21 0.001% * 0.0679% (0.18 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 3 24.10 +/- 0.16 0.000% * 0.3076% (0.83 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 3 21.69 +/- 0.60 0.000% * 0.1059% (0.28 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 101 24.55 +/- 5.48 0.000% * 0.0524% (0.14 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 101 23.43 +/- 4.83 0.000% * 0.0420% (0.11 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 3 36.52 +/- 6.70 0.000% * 0.3422% (0.92 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 3 28.18 +/- 0.22 0.000% * 0.2746% (0.74 0.02 0.02) = 0.000% HN GLU- 101 - HA GLU- 3 31.09 +/- 3.77 0.000% * 0.2746% (0.74 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 101 19.26 +/- 2.61 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 3 34.51 +/- 5.99 0.000% * 0.1287% (0.35 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 3 32.43 +/- 0.65 0.000% * 0.3422% (0.92 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 3 24.11 +/- 0.17 0.000% * 0.0529% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HA GLU- 101 29.58 +/- 4.82 0.000% * 0.0507% (0.14 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 101 21.54 +/- 4.10 0.000% * 0.0081% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 3 48.29 +/-12.69 0.000% * 0.2746% (0.74 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 101 28.32 +/- 4.06 0.000% * 0.0471% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 101 33.45 +/- 2.25 0.000% * 0.0420% (0.11 0.02 0.02) = 0.000% HN VAL 4 - HA GLU- 101 30.40 +/- 4.31 0.000% * 0.0071% (0.02 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 101 36.36 +/- 3.25 0.000% * 0.0162% (0.04 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.21, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.491, support = 4.06, residual support = 56.6: O T HA GLU- 3 - QB GLU- 3 2.46 +/- 0.02 94.426% * 46.2600% (0.48 4.12 58.56) = 94.709% kept T HA THR 2 - QB GLU- 3 4.05 +/- 0.01 4.766% * 51.1243% (0.71 3.05 21.70) = 5.283% kept HB THR 2 - QB GLU- 3 5.69 +/- 0.48 0.803% * 0.4577% (0.97 0.02 21.70) = 0.008% HA1 GLY 76 - QB GLU- 3 12.97 +/- 0.22 0.004% * 0.3172% (0.67 0.02 0.02) = 0.000% HA LYS+ 99 - QB GLU- 3 24.25 +/- 3.22 0.000% * 0.4577% (0.97 0.02 0.02) = 0.000% HA LYS+ 92 - QB GLU- 3 25.76 +/- 0.74 0.000% * 0.4577% (0.97 0.02 0.02) = 0.000% HB THR 85 - QB GLU- 3 27.65 +/- 0.69 0.000% * 0.3529% (0.75 0.02 0.02) = 0.000% T HA GLU- 101 - QB GLU- 3 26.31 +/- 4.03 0.000% * 0.1028% (0.22 0.02 0.02) = 0.000% HA THR 85 - QB GLU- 3 28.88 +/- 0.36 0.000% * 0.1898% (0.40 0.02 0.02) = 0.000% HA ALA 116 - QB GLU- 3 51.47 +/-14.04 0.000% * 0.2801% (0.60 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.63, 1.89, 36.37 ppm): 6 chemical-shift based assignments, quality = 0.899, support = 4.24, residual support = 44.5: T QB ALA 24 - HG3 GLU- 3 2.10 +/- 0.18 99.795% * 99.1156% (0.90 4.24 44.50) = 99.999% kept QG1 VAL 4 - HG3 GLU- 3 6.02 +/- 0.08 0.200% * 0.4843% (0.93 0.02 29.54) = 0.001% QD1 LEU 31 - HG3 GLU- 3 11.95 +/- 0.87 0.003% * 0.0865% (0.17 0.02 0.02) = 0.000% QD1 LEU 35 - HG3 GLU- 3 13.66 +/- 0.50 0.001% * 0.0865% (0.17 0.02 0.02) = 0.000% QD1 ILE 48 - HG3 GLU- 3 15.43 +/- 0.44 0.001% * 0.1374% (0.26 0.02 0.02) = 0.000% T QG2 THR 10 - HG3 GLU- 3 18.41 +/- 0.19 0.000% * 0.0897% (0.17 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1152 (0.62, 1.79, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 5.94, residual support = 44.5: T QB ALA 24 - QB GLU- 3 2.27 +/- 0.17 99.620% * 99.4959% (0.98 5.94 44.50) = 99.999% kept QG1 VAL 4 - QB GLU- 3 5.82 +/- 0.07 0.375% * 0.2907% (0.85 0.02 29.54) = 0.001% QD1 LEU 35 - QB GLU- 3 13.09 +/- 0.42 0.003% * 0.1034% (0.30 0.02 0.02) = 0.000% T QD1 ILE 48 - QB GLU- 3 14.72 +/- 0.32 0.001% * 0.0517% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - QB GLU- 3 17.94 +/- 0.17 0.000% * 0.0582% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.79, 1.89, 36.37 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 3.55, residual support = 58.6: O T QB GLU- 3 - HG3 GLU- 3 2.38 +/- 0.04 99.994% * 98.6375% (0.95 3.55 58.56) = 100.000% kept T HB3 LYS+ 66 - HG3 GLU- 3 13.12 +/- 0.32 0.004% * 0.4985% (0.85 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 GLU- 3 15.36 +/- 0.38 0.001% * 0.4822% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 GLU- 3 16.36 +/- 0.28 0.001% * 0.3818% (0.65 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.90, 1.79, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 3.55, residual support = 58.6: O T HG3 GLU- 3 - QB GLU- 3 2.38 +/- 0.04 99.512% * 96.8595% (0.95 3.55 58.56) = 99.999% kept HB2 LYS+ 69 - QB GLU- 3 5.90 +/- 0.40 0.482% * 0.1410% (0.25 0.02 0.02) = 0.001% HB2 LYS+ 66 - QB GLU- 3 13.05 +/- 0.39 0.004% * 0.3430% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB GLU- 3 16.24 +/- 0.43 0.001% * 0.4724% (0.82 0.02 0.02) = 0.000% QB GLU- 101 - QB GLU- 3 23.70 +/- 3.40 0.000% * 0.5072% (0.88 0.02 0.02) = 0.000% QB GLU- 94 - QB GLU- 3 19.86 +/- 0.99 0.000% * 0.2753% (0.48 0.02 0.02) = 0.000% QB GLU- 98 - QB GLU- 3 20.91 +/- 1.95 0.000% * 0.2976% (0.52 0.02 0.02) = 0.000% HB VAL 39 - QB GLU- 3 22.47 +/- 0.29 0.000% * 0.3885% (0.67 0.02 0.02) = 0.000% QB GLU- 60 - QB GLU- 3 18.89 +/- 0.25 0.000% * 0.1259% (0.22 0.02 0.02) = 0.000% QB GLU- 89 - QB GLU- 3 23.25 +/- 0.49 0.000% * 0.4322% (0.75 0.02 0.02) = 0.000% HB3 GLN 56 - QB GLU- 3 20.05 +/- 0.88 0.000% * 0.1573% (0.27 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1155 (2.18, 1.79, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 3.68, residual support = 58.6: O HG2 GLU- 3 - QB GLU- 3 2.41 +/- 0.03 99.715% * 94.7705% (0.79 3.68 58.56) = 99.998% kept HB2 LEU 68 - QB GLU- 3 7.19 +/- 0.65 0.165% * 0.6085% (0.93 0.02 0.02) = 0.001% HG LEU 68 - QB GLU- 3 8.45 +/- 0.69 0.061% * 0.5579% (0.85 0.02 0.02) = 0.000% HB2 MET 26 - QB GLU- 3 8.44 +/- 0.30 0.056% * 0.5579% (0.85 0.02 0.02) = 0.000% HG3 GLU- 19 - QB GLU- 3 17.30 +/- 0.19 0.001% * 0.6085% (0.93 0.02 0.02) = 0.000% T HB ILE 48 - QB GLU- 3 17.19 +/- 0.37 0.001% * 0.3642% (0.56 0.02 0.02) = 0.000% QG GLU- 98 - QB GLU- 3 20.65 +/- 2.57 0.000% * 0.6432% (0.98 0.02 0.02) = 0.000% QG GLU- 101 - QB GLU- 3 24.04 +/- 3.88 0.000% * 0.6375% (0.97 0.02 0.02) = 0.000% HB2 GLU- 36 - QB GLU- 3 20.89 +/- 0.25 0.000% * 0.5150% (0.79 0.02 0.02) = 0.000% QG GLU- 89 - QB GLU- 3 23.25 +/- 0.43 0.000% * 0.5579% (0.85 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 3 22.55 +/- 0.19 0.000% * 0.1788% (0.27 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1156 (2.18, 4.22, 56.75 ppm): 22 chemical-shift based assignments, quality = 0.684, support = 4.32, residual support = 54.6: O T HG2 GLU- 3 - HA GLU- 3 2.38 +/- 0.07 55.976% * 84.7288% (0.74 4.45 58.56) = 90.950% kept O T QG GLU- 101 - HA GLU- 101 2.60 +/- 0.56 43.588% * 10.8256% (0.14 3.00 14.41) = 9.049% kept T QG GLU- 98 - HA GLU- 101 6.90 +/- 1.69 0.393% * 0.0728% (0.14 0.02 0.02) = 0.001% HB2 LEU 68 - HA GLU- 3 9.13 +/- 0.57 0.020% * 0.4500% (0.87 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 3 10.43 +/- 0.39 0.008% * 0.4126% (0.80 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 3 10.54 +/- 0.61 0.008% * 0.4126% (0.80 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 3 17.65 +/- 0.25 0.000% * 0.4500% (0.87 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 16.70 +/- 3.92 0.003% * 0.0583% (0.11 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 16.78 +/- 4.08 0.003% * 0.0202% (0.04 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 3 19.95 +/- 0.39 0.000% * 0.2693% (0.52 0.02 0.02) = 0.000% T QG GLU- 98 - HA GLU- 3 24.66 +/- 2.83 0.000% * 0.4757% (0.92 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 3 23.81 +/- 0.27 0.000% * 0.3809% (0.74 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 3 28.21 +/- 4.31 0.000% * 0.4715% (0.91 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 3 26.18 +/- 0.51 0.000% * 0.4126% (0.80 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 21.58 +/- 3.77 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 23.82 +/- 4.03 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 21.69 +/- 3.04 0.000% * 0.0412% (0.08 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 23.54 +/- 3.53 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 3 25.56 +/- 0.22 0.000% * 0.1323% (0.26 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 25.23 +/- 3.60 0.000% * 0.0689% (0.13 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 31.45 +/- 4.25 0.000% * 0.0583% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 32.06 +/- 3.43 0.000% * 0.0689% (0.13 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1157 (1.79, 4.22, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 4.12, residual support = 58.6: O T QB GLU- 3 - HA GLU- 3 2.46 +/- 0.02 99.995% * 98.5731% (0.92 4.12 58.56) = 100.000% kept HD2 LYS+ 20 - HA GLU- 3 15.22 +/- 0.30 0.002% * 0.4154% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 3 15.54 +/- 0.34 0.002% * 0.4295% (0.83 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 3 18.73 +/- 0.23 0.001% * 0.3290% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 101 22.67 +/- 3.12 0.000% * 0.0657% (0.13 0.02 0.02) = 0.000% T QB GLU- 3 - HA GLU- 101 26.31 +/- 4.03 0.000% * 0.0733% (0.14 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 101 22.72 +/- 2.58 0.000% * 0.0504% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 101 25.69 +/- 3.51 0.000% * 0.0636% (0.12 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1158 (1.90, 4.22, 56.75 ppm): 22 chemical-shift based assignments, quality = 0.696, support = 3.77, residual support = 47.4: O T HG3 GLU- 3 - HA GLU- 3 2.92 +/- 0.11 23.727% * 87.8100% (0.89 4.03 58.56) = 74.672% kept O QB GLU- 101 - HA GLU- 101 2.39 +/- 0.15 76.023% * 9.2952% (0.13 3.00 14.41) = 25.327% kept QB GLU- 98 - HA GLU- 101 7.66 +/- 1.35 0.208% * 0.0364% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 3 8.64 +/- 0.51 0.037% * 0.1126% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 3 16.77 +/- 0.42 0.001% * 0.2738% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 101 15.80 +/- 3.01 0.002% * 0.0577% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 3 18.92 +/- 0.51 0.000% * 0.3770% (0.77 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 101 17.53 +/- 2.21 0.001% * 0.0336% (0.07 0.02 0.02) = 0.000% QB GLU- 101 - HA GLU- 3 27.86 +/- 3.76 0.000% * 0.4048% (0.83 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 3 23.70 +/- 1.16 0.000% * 0.2197% (0.45 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 3 25.10 +/- 0.39 0.000% * 0.3101% (0.63 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 101 21.40 +/- 4.38 0.000% * 0.0475% (0.10 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 3 24.99 +/- 2.13 0.000% * 0.2375% (0.49 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 3 22.09 +/- 0.93 0.000% * 0.1255% (0.26 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 3 26.35 +/- 0.62 0.000% * 0.3450% (0.70 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 3 21.87 +/- 0.30 0.000% * 0.1005% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 101 21.87 +/- 2.85 0.000% * 0.0419% (0.09 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 101 23.52 +/- 4.00 0.000% * 0.0528% (0.11 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 101 30.01 +/- 4.12 0.000% * 0.0667% (0.14 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 101 22.55 +/- 3.00 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 101 27.51 +/- 3.66 0.000% * 0.0172% (0.04 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 101 36.53 +/- 3.07 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1159 (0.65, 4.22, 56.75 ppm): 10 chemical-shift based assignments, quality = 0.192, support = 4.79, residual support = 40.9: T QB ALA 24 - HA GLU- 3 3.95 +/- 0.05 87.820% * 29.3077% (0.14 4.84 44.50) = 75.684% kept QG1 VAL 4 - HA GLU- 3 5.51 +/- 0.08 12.045% * 68.6473% (0.35 4.66 29.54) = 24.314% kept QD1 LEU 31 - HA GLU- 3 13.32 +/- 0.78 0.065% * 0.7579% (0.89 0.02 0.02) = 0.001% QD1 ILE 48 - HA GLU- 3 16.79 +/- 0.35 0.015% * 0.7854% (0.92 0.02 0.02) = 0.000% QD1 ILE 48 - HA GLU- 101 17.48 +/- 2.81 0.021% * 0.1202% (0.14 0.02 0.02) = 0.000% QD1 LEU 31 - HA GLU- 101 18.12 +/- 2.78 0.017% * 0.1160% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 3 19.56 +/- 0.20 0.006% * 0.1750% (0.21 0.02 0.02) = 0.000% QG1 VAL 4 - HA GLU- 101 23.23 +/- 3.37 0.004% * 0.0451% (0.05 0.02 0.02) = 0.000% T QB ALA 24 - HA GLU- 101 23.09 +/- 3.36 0.005% * 0.0185% (0.02 0.02 0.02) = 0.000% T QG2 THR 10 - HA GLU- 101 25.05 +/- 3.24 0.002% * 0.0268% (0.03 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 5.06, residual support = 58.5: O HN GLU- 3 - QB GLU- 3 2.31 +/- 0.26 95.743% * 96.6644% (0.56 5.06 58.56) = 99.985% kept HN VAL 4 - QB GLU- 3 4.06 +/- 0.07 4.256% * 0.3285% (0.48 0.02 29.54) = 0.015% HN LEU 50 - QB GLU- 3 17.08 +/- 0.29 0.001% * 0.1876% (0.27 0.02 0.02) = 0.000% HN THR 11 - QB GLU- 3 22.15 +/- 0.16 0.000% * 0.6383% (0.93 0.02 0.02) = 0.000% HN ASP- 104 - QB GLU- 3 29.82 +/- 5.23 0.000% * 0.5636% (0.82 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 3 31.74 +/- 5.75 0.000% * 0.4635% (0.67 0.02 0.02) = 0.000% HN GLU- 101 - QB GLU- 3 26.41 +/- 3.47 0.000% * 0.2302% (0.34 0.02 0.02) = 0.000% HN ASP- 83 - QB GLU- 3 25.13 +/- 0.21 0.000% * 0.2302% (0.34 0.02 0.02) = 0.000% HN ASN 88 - QB GLU- 3 28.72 +/- 0.59 0.000% * 0.4635% (0.67 0.02 0.02) = 0.000% HN ASP- 112 - QB GLU- 3 42.92 +/-10.79 0.000% * 0.2302% (0.34 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.36, 2.19, 36.37 ppm): 50 chemical-shift based assignments, quality = 0.4, support = 3.97, residual support = 29.4: HN GLU- 101 - QG GLU- 101 3.24 +/- 0.90 56.292% * 17.8681% (0.29 3.55 14.41) = 47.216% kept HN VAL 4 - HG2 GLU- 3 4.16 +/- 0.35 18.126% * 33.3348% (0.46 4.17 29.54) = 28.364% kept HN GLU- 3 - HG2 GLU- 3 4.32 +/- 0.02 12.135% * 42.7154% (0.54 4.59 58.56) = 24.333% kept HN ASN 88 - QG GLU- 89 4.91 +/- 0.35 5.901% * 0.1869% (0.54 0.02 14.36) = 0.052% HN ASP- 83 - QG GLU- 89 5.67 +/- 1.00 3.635% * 0.0928% (0.27 0.02 0.02) = 0.016% HN GLU- 101 - QG GLU- 98 6.59 +/- 1.45 3.112% * 0.0772% (0.22 0.02 0.02) = 0.011% HN ASP- 104 - QG GLU- 101 7.68 +/- 0.82 0.480% * 0.2466% (0.71 0.02 0.02) = 0.006% HN THR 11 - QG GLU- 89 9.58 +/- 0.44 0.106% * 0.2574% (0.74 0.02 0.02) = 0.001% HN ASP- 105 - QG GLU- 101 10.94 +/- 0.72 0.048% * 0.2028% (0.59 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 89 10.47 +/- 0.62 0.071% * 0.0757% (0.22 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 98 14.31 +/- 1.87 0.014% * 0.1891% (0.55 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 19 11.45 +/- 0.30 0.035% * 0.0591% (0.17 0.02 0.02) = 0.000% HN ASN 88 - QG GLU- 101 21.87 +/- 5.31 0.005% * 0.2028% (0.59 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 98 17.46 +/- 1.99 0.004% * 0.1555% (0.45 0.02 0.02) = 0.000% HN ASN 88 - QG GLU- 98 19.63 +/- 2.98 0.004% * 0.1555% (0.45 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 101 20.92 +/- 4.72 0.003% * 0.1007% (0.29 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 98 18.85 +/- 2.26 0.003% * 0.0772% (0.22 0.02 0.02) = 0.000% HN LEU 50 - HG2 GLU- 3 18.55 +/- 0.37 0.002% * 0.0914% (0.26 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLU- 19 15.44 +/- 0.23 0.006% * 0.0304% (0.09 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 98 23.10 +/- 1.92 0.001% * 0.2142% (0.62 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 101 25.36 +/- 4.14 0.001% * 0.2793% (0.81 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 89 28.41 +/- 5.76 0.001% * 0.2273% (0.66 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 101 27.01 +/- 4.62 0.001% * 0.1672% (0.48 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 89 30.36 +/- 6.62 0.001% * 0.1869% (0.54 0.02 0.02) = 0.000% HN THR 11 - HG2 GLU- 3 24.46 +/- 0.28 0.000% * 0.3109% (0.90 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 98 20.40 +/- 1.70 0.002% * 0.0630% (0.18 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 98 23.65 +/- 3.14 0.001% * 0.1282% (0.37 0.02 0.02) = 0.000% HN GLU- 101 - QG GLU- 89 23.81 +/- 3.73 0.001% * 0.0928% (0.27 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 101 27.67 +/- 4.23 0.000% * 0.1437% (0.42 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 98 24.32 +/- 2.79 0.001% * 0.1102% (0.32 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLU- 19 19.06 +/- 0.30 0.002% * 0.0354% (0.10 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 19 17.27 +/- 0.88 0.003% * 0.0174% (0.05 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 89 25.00 +/- 0.49 0.000% * 0.1325% (0.38 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLU- 3 35.44 +/- 5.71 0.000% * 0.2746% (0.79 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 19 18.61 +/- 0.49 0.002% * 0.0213% (0.06 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 101 25.10 +/- 3.31 0.000% * 0.0821% (0.24 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 89 27.09 +/- 0.50 0.000% * 0.1541% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 3 37.55 +/- 6.37 0.000% * 0.2258% (0.65 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 19 23.72 +/- 0.42 0.000% * 0.0429% (0.12 0.02 0.02) = 0.000% HN ASP- 83 - HG2 GLU- 3 28.37 +/- 0.33 0.000% * 0.1121% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG2 GLU- 3 32.38 +/- 0.81 0.000% * 0.2258% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLU- 3 31.57 +/- 3.63 0.000% * 0.1121% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 101 29.69 +/- 1.98 0.000% * 0.1007% (0.29 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 89 44.31 +/- 9.72 0.000% * 0.0928% (0.27 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 19 34.28 +/- 5.96 0.000% * 0.0522% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLU- 3 49.74 +/-12.41 0.000% * 0.1121% (0.32 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 19 35.62 +/- 7.29 0.000% * 0.0429% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 98 35.51 +/- 3.73 0.000% * 0.0772% (0.22 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 19 32.25 +/- 3.07 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 19 45.59 +/-13.78 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1162 (8.36, 1.89, 36.37 ppm): 10 chemical-shift based assignments, quality = 0.488, support = 5.29, residual support = 39.4: HN VAL 4 - HG3 GLU- 3 4.00 +/- 0.12 67.821% * 47.0913% (0.46 5.41 29.54) = 65.930% kept HN GLU- 3 - HG3 GLU- 3 4.55 +/- 0.15 32.163% * 51.3146% (0.54 5.07 58.56) = 34.070% kept HN LEU 50 - HG3 GLU- 3 17.10 +/- 0.33 0.011% * 0.0995% (0.26 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 3 23.10 +/- 0.22 0.002% * 0.3384% (0.90 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 3 34.17 +/- 5.49 0.001% * 0.2988% (0.79 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 3 36.35 +/- 6.16 0.000% * 0.2457% (0.65 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 3 26.76 +/- 0.30 0.001% * 0.1220% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 3 30.74 +/- 0.80 0.000% * 0.2457% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 3 30.12 +/- 3.50 0.001% * 0.1220% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 3 49.00 +/-12.03 0.000% * 0.1220% (0.32 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.218, support = 5.38, residual support = 90.8: O HN VAL 4 - HB VAL 4 2.83 +/- 0.34 97.889% * 96.3085% (0.22 5.38 90.76) = 99.991% kept HN GLU- 3 - HB VAL 4 6.06 +/- 0.46 2.106% * 0.4161% (0.25 0.02 29.54) = 0.009% HN ASP- 104 - HB VAL 4 32.51 +/- 6.43 0.001% * 0.6139% (0.37 0.02 0.02) = 0.000% HN THR 11 - HB VAL 4 20.28 +/- 0.19 0.001% * 0.6953% (0.42 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 4 34.35 +/- 7.24 0.001% * 0.5049% (0.31 0.02 0.02) = 0.000% HN LEU 50 - HB VAL 4 17.98 +/- 0.31 0.002% * 0.2044% (0.12 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 4 29.58 +/- 3.96 0.000% * 0.2507% (0.15 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 4 24.85 +/- 0.38 0.000% * 0.2507% (0.15 0.02 0.02) = 0.000% HN ASN 88 - HB VAL 4 29.48 +/- 0.54 0.000% * 0.5049% (0.31 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 4 45.93 +/-12.96 0.000% * 0.2507% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 5.71, residual support = 69.6: HN TYR 5 - HB VAL 4 3.54 +/- 0.07 99.986% * 99.6053% (0.44 5.71 69.55) = 100.000% kept HN MET 18 - HB VAL 4 16.45 +/- 0.34 0.010% * 0.2849% (0.36 0.02 0.02) = 0.000% HN THR 62 - HB VAL 4 19.05 +/- 0.91 0.004% * 0.1098% (0.14 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1165 (8.85, 0.63, 62.90 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.34, residual support = 69.6: HN TYR 5 - QG1 VAL 4 1.98 +/- 0.09 99.998% * 99.6924% (0.98 7.34 69.55) = 100.000% kept HN MET 18 - QG1 VAL 4 12.52 +/- 0.18 0.002% * 0.2220% (0.80 0.02 0.02) = 0.000% HN THR 62 - QG1 VAL 4 14.75 +/- 0.52 0.001% * 0.0856% (0.31 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1166 (8.85, 0.71, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.71, residual support = 69.6: HN TYR 5 - QG2 VAL 4 4.09 +/- 0.03 99.936% * 99.6053% (0.98 5.71 69.55) = 100.000% kept HN MET 18 - QG2 VAL 4 15.01 +/- 0.21 0.041% * 0.2849% (0.80 0.02 0.02) = 0.000% HN THR 62 - QG2 VAL 4 16.63 +/- 0.48 0.022% * 0.1098% (0.31 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1167 (8.38, 0.71, 61.60 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 90.8: HN VAL 4 - QG2 VAL 4 2.18 +/- 0.11 99.999% * 99.1491% (1.00 6.06 90.76) = 100.000% kept HN LEU 50 - QG2 VAL 4 16.22 +/- 0.28 0.001% * 0.3023% (0.92 0.02 0.02) = 0.000% HN ASP- 104 - QG2 VAL 4 26.67 +/- 5.10 0.000% * 0.2735% (0.84 0.02 0.02) = 0.000% HN THR 11 - QG2 VAL 4 18.12 +/- 0.19 0.000% * 0.1011% (0.31 0.02 0.02) = 0.000% HN GLU- 98 - QG2 VAL 4 21.96 +/- 1.88 0.000% * 0.1011% (0.31 0.02 0.02) = 0.000% HN ARG+ 110 - QG2 VAL 4 34.50 +/- 9.30 0.000% * 0.0729% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1168 (8.00, 0.71, 61.60 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.65, residual support = 33.8: HN ALA 24 - QG2 VAL 4 4.12 +/- 0.14 99.948% * 99.3251% (1.00 5.65 33.75) = 100.000% kept HN ALA 65 - QG2 VAL 4 15.06 +/- 0.42 0.043% * 0.2942% (0.84 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 VAL 4 32.94 +/- 8.22 0.004% * 0.3331% (0.95 0.02 0.02) = 0.000% HD21 ASN 12 - QG2 VAL 4 21.31 +/- 0.32 0.005% * 0.0477% (0.14 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1169 (4.53, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 3.87, residual support = 27.3: HA PRO 23 - QG2 VAL 4 3.22 +/- 0.28 99.781% * 97.0081% (0.99 3.87 27.32) = 99.999% kept HA LYS+ 20 - QG2 VAL 4 9.21 +/- 0.16 0.202% * 0.4790% (0.95 0.02 0.02) = 0.001% HB THR 10 - QG2 VAL 4 16.25 +/- 0.21 0.007% * 0.1263% (0.25 0.02 0.02) = 0.000% HB THR 11 - QG2 VAL 4 18.85 +/- 0.24 0.003% * 0.2867% (0.57 0.02 0.02) = 0.000% HA SER 45 - QG2 VAL 4 22.07 +/- 0.51 0.001% * 0.4674% (0.92 0.02 0.02) = 0.000% HA THR 41 - QG2 VAL 4 22.36 +/- 0.24 0.001% * 0.4790% (0.95 0.02 0.02) = 0.000% HA PHE 91 - QG2 VAL 4 24.37 +/- 1.51 0.001% * 0.4541% (0.90 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 4 20.96 +/- 1.08 0.002% * 0.1563% (0.31 0.02 0.02) = 0.000% HA ASP- 93 - QG2 VAL 4 21.67 +/- 0.41 0.001% * 0.2082% (0.41 0.02 0.02) = 0.000% HA TYR 100 - QG2 VAL 4 24.10 +/- 2.92 0.001% * 0.2465% (0.49 0.02 0.02) = 0.000% HA THR 14 - QG2 VAL 4 22.02 +/- 0.25 0.001% * 0.0887% (0.18 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.53, 0.63, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 7.91, residual support = 27.3: HA PRO 23 - QG1 VAL 4 2.55 +/- 0.24 99.697% * 98.5149% (0.99 7.91 27.32) = 99.999% kept HA LYS+ 20 - QG1 VAL 4 6.90 +/- 0.13 0.293% * 0.2377% (0.95 0.02 0.02) = 0.001% HB THR 10 - QG1 VAL 4 13.69 +/- 0.20 0.005% * 0.0627% (0.25 0.02 0.02) = 0.000% HB THR 11 - QG1 VAL 4 16.28 +/- 0.22 0.002% * 0.1423% (0.57 0.02 0.02) = 0.000% HA THR 41 - QG1 VAL 4 20.07 +/- 0.18 0.000% * 0.2377% (0.95 0.02 0.02) = 0.000% HA SER 45 - QG1 VAL 4 19.94 +/- 0.44 0.000% * 0.2320% (0.92 0.02 0.02) = 0.000% HA PHE 91 - QG1 VAL 4 22.19 +/- 1.52 0.000% * 0.2254% (0.90 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 4 19.80 +/- 0.42 0.001% * 0.1033% (0.41 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 4 19.72 +/- 1.14 0.001% * 0.0776% (0.31 0.02 0.02) = 0.000% HA TYR 100 - QG1 VAL 4 23.06 +/- 2.65 0.000% * 0.1223% (0.49 0.02 0.02) = 0.000% HA THR 14 - QG1 VAL 4 19.49 +/- 0.25 0.001% * 0.0440% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 5.75, residual support = 27.3: HA PRO 23 - HA VAL 4 1.93 +/- 0.07 99.996% * 97.9691% (0.87 5.75 27.32) = 100.000% kept HA LYS+ 20 - HA VAL 4 10.74 +/- 0.18 0.003% * 0.3251% (0.83 0.02 0.02) = 0.000% HB THR 10 - HA VAL 4 17.58 +/- 0.18 0.000% * 0.0857% (0.22 0.02 0.02) = 0.000% HB THR 11 - HA VAL 4 20.90 +/- 0.23 0.000% * 0.1946% (0.50 0.02 0.02) = 0.000% HA SER 45 - HA VAL 4 24.18 +/- 0.45 0.000% * 0.3173% (0.81 0.02 0.02) = 0.000% HA THR 41 - HA VAL 4 25.29 +/- 0.21 0.000% * 0.3251% (0.83 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 4 26.44 +/- 1.79 0.000% * 0.3082% (0.79 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 4 23.20 +/- 0.46 0.000% * 0.1413% (0.36 0.02 0.02) = 0.000% HA MET 96 - HA VAL 4 22.72 +/- 1.34 0.000% * 0.1061% (0.27 0.02 0.02) = 0.000% HA TYR 100 - HA VAL 4 27.43 +/- 3.40 0.000% * 0.1673% (0.43 0.02 0.02) = 0.000% HA THR 14 - HA VAL 4 25.25 +/- 0.28 0.000% * 0.0602% (0.15 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1172 (7.99, 4.36, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 7.01, residual support = 33.8: HN ALA 24 - HA VAL 4 2.57 +/- 0.29 99.997% * 99.3391% (0.76 7.01 33.75) = 100.000% kept HN ALA 65 - HA VAL 4 15.31 +/- 0.66 0.003% * 0.3268% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HA VAL 4 23.57 +/- 0.38 0.000% * 0.1227% (0.33 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 4 39.88 +/- 9.10 0.000% * 0.2114% (0.57 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1173 (8.85, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 6.1, residual support = 69.6: O HN TYR 5 - HA VAL 4 2.41 +/- 0.03 99.998% * 99.6301% (0.86 6.10 69.55) = 100.000% kept HN MET 18 - HA VAL 4 16.91 +/- 0.18 0.001% * 0.2670% (0.70 0.02 0.02) = 0.000% HN THR 62 - HA VAL 4 16.98 +/- 0.64 0.001% * 0.1029% (0.27 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.37, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.731, support = 5.98, residual support = 90.8: O HN VAL 4 - HA VAL 4 2.93 +/- 0.01 96.798% * 98.7414% (0.73 5.98 90.76) = 99.997% kept HN GLU- 3 - HA VAL 4 5.18 +/- 0.08 3.198% * 0.0985% (0.22 0.02 29.54) = 0.003% HN LEU 50 - HA VAL 4 16.55 +/- 0.37 0.003% * 0.2397% (0.53 0.02 0.02) = 0.000% HN THR 11 - HA VAL 4 20.17 +/- 0.19 0.001% * 0.2556% (0.57 0.02 0.02) = 0.000% HN ASP- 104 - HA VAL 4 31.41 +/- 5.69 0.000% * 0.3952% (0.88 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 4 33.45 +/- 6.45 0.000% * 0.1348% (0.30 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 4 28.41 +/- 0.54 0.000% * 0.1348% (0.30 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1175 (8.37, 0.63, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.09, residual support = 90.8: HN VAL 4 - QG1 VAL 4 3.76 +/- 0.11 94.431% * 98.7637% (0.84 6.09 90.76) = 99.994% kept HN GLU- 3 - QG1 VAL 4 6.06 +/- 0.14 5.507% * 0.0968% (0.25 0.02 29.54) = 0.006% HN LEU 50 - QG1 VAL 4 14.07 +/- 0.29 0.035% * 0.2354% (0.61 0.02 0.02) = 0.000% HN THR 11 - QG1 VAL 4 15.53 +/- 0.18 0.019% * 0.2511% (0.65 0.02 0.02) = 0.000% HN ASP- 104 - QG1 VAL 4 25.83 +/- 4.90 0.003% * 0.3881% (1.00 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 4 27.38 +/- 5.66 0.003% * 0.1324% (0.34 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 4 23.08 +/- 0.40 0.002% * 0.1324% (0.34 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1176 (5.38, 0.63, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.553, support = 5.04, residual support = 58.4: T HA LYS+ 21 - QG1 VAL 4 3.70 +/- 0.17 54.009% * 77.4838% (0.65 4.97 55.67) = 80.163% kept T HA TYR 5 - QG1 VAL 4 3.81 +/- 0.29 45.991% * 22.5162% (0.18 5.34 69.55) = 19.837% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1177 (1.30, 1.69, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.299, support = 3.98, residual support = 55.7: QG LYS+ 21 - HB VAL 4 3.50 +/- 0.28 94.312% * 42.0256% (0.29 4.00 55.67) = 92.762% kept HB3 LYS+ 21 - HB VAL 4 5.92 +/- 0.46 5.470% * 56.5337% (0.42 3.68 55.67) = 7.238% kept HB3 LEU 31 - HB VAL 4 11.90 +/- 0.80 0.082% * 0.1581% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB VAL 4 12.70 +/- 0.21 0.045% * 0.1335% (0.18 0.02 0.02) = 0.000% HG13 ILE 79 - HB VAL 4 12.03 +/- 0.22 0.062% * 0.0643% (0.09 0.02 0.02) = 0.000% HG12 ILE 48 - HB VAL 4 18.52 +/- 0.90 0.005% * 0.3073% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.89 +/- 0.17 0.008% * 0.1263% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB VAL 4 17.31 +/- 0.45 0.007% * 0.1108% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 18.13 +/- 0.28 0.005% * 0.1262% (0.17 0.02 0.02) = 0.000% QG LYS+ 92 - HB VAL 4 26.04 +/- 1.69 0.001% * 0.2998% (0.41 0.02 0.02) = 0.000% QG LYS+ 99 - HB VAL 4 25.18 +/- 4.21 0.002% * 0.0643% (0.09 0.02 0.02) = 0.000% QB ALA 116 - HB VAL 4 46.41 +/-13.40 0.000% * 0.0501% (0.07 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1178 (1.50, 0.63, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 7.52, residual support = 55.7: T QD LYS+ 21 - QG1 VAL 4 2.15 +/- 0.25 90.458% * 63.7634% (0.45 7.67 55.67) = 94.608% kept T HB2 LYS+ 21 - QG1 VAL 4 3.75 +/- 0.49 9.521% * 34.5236% (0.38 4.96 55.67) = 5.392% kept HG12 ILE 9 - QG1 VAL 4 9.64 +/- 0.21 0.012% * 0.3701% (1.00 0.02 0.02) = 0.000% QG LYS+ 33 - QG1 VAL 4 11.24 +/- 0.74 0.005% * 0.3327% (0.90 0.02 0.02) = 0.000% T QD LYS+ 32 - QG1 VAL 4 12.74 +/- 0.53 0.002% * 0.2548% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG1 VAL 4 14.45 +/- 0.32 0.001% * 0.3241% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 47 - QG1 VAL 4 17.60 +/- 0.44 0.000% * 0.3580% (0.97 0.02 0.02) = 0.000% T QD LYS+ 118 - QG1 VAL 4 44.99 +/-13.09 0.000% * 0.0734% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.30, 0.63, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 8.29, residual support = 55.7: QG LYS+ 21 - QG1 VAL 4 1.82 +/- 0.30 93.833% * 98.4379% (0.87 8.29 55.67) = 99.986% kept T HB3 LYS+ 21 - QG1 VAL 4 3.67 +/- 0.38 6.133% * 0.2092% (0.76 0.02 55.67) = 0.014% T HB3 LEU 31 - QG1 VAL 4 8.44 +/- 0.36 0.012% * 0.1987% (0.73 0.02 0.02) = 0.000% HG13 ILE 79 - QG1 VAL 4 8.90 +/- 0.23 0.010% * 0.1027% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 20 - QG1 VAL 4 9.02 +/- 0.20 0.009% * 0.0609% (0.22 0.02 0.02) = 0.000% HG12 ILE 48 - QG1 VAL 4 14.03 +/- 0.55 0.001% * 0.2731% (1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 4 13.09 +/- 0.19 0.001% * 0.1106% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG1 VAL 4 14.45 +/- 0.32 0.001% * 0.0981% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 58 - QG1 VAL 4 13.93 +/- 0.45 0.001% * 0.0479% (0.18 0.02 0.02) = 0.000% QG LYS+ 92 - QG1 VAL 4 20.64 +/- 1.33 0.000% * 0.2737% (1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QG1 VAL 4 19.91 +/- 2.95 0.000% * 0.1027% (0.38 0.02 0.02) = 0.000% QB ALA 116 - QG1 VAL 4 38.01 +/-10.78 0.000% * 0.0845% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.50, 0.71, 61.60 ppm): 8 chemical-shift based assignments, quality = 0.443, support = 1.53, residual support = 55.7: QD LYS+ 21 - QG2 VAL 4 3.37 +/- 0.27 93.414% * 44.7762% (0.45 1.50 55.67) = 92.935% kept HB2 LYS+ 21 - QG2 VAL 4 5.79 +/- 0.54 6.476% * 49.0738% (0.38 1.96 55.67) = 7.062% kept HG12 ILE 9 - QG2 VAL 4 12.18 +/- 0.22 0.045% * 1.3287% (1.00 0.02 0.02) = 0.001% QG LYS+ 33 - QG2 VAL 4 12.70 +/- 0.78 0.038% * 1.1943% (0.90 0.02 0.02) = 0.001% QD LYS+ 32 - QG2 VAL 4 14.45 +/- 0.53 0.017% * 0.9147% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG2 VAL 4 16.38 +/- 0.32 0.007% * 1.1637% (0.87 0.02 0.02) = 0.000% T HB3 ARG+ 47 - QG2 VAL 4 20.01 +/- 0.45 0.002% * 1.2851% (0.97 0.02 0.02) = 0.000% QD LYS+ 118 - QG2 VAL 4 45.01 +/-13.61 0.001% * 0.2635% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1181 (4.22, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 4.06, residual support = 29.1: HA GLU- 3 - QG2 VAL 4 3.65 +/- 0.18 21.033% * 96.9537% (0.95 4.12 29.54) = 98.654% kept HB THR 2 - QG2 VAL 4 3.07 +/- 1.20 70.224% * 0.3806% (0.76 0.02 0.02) = 1.293% HA THR 2 - QG2 VAL 4 4.02 +/- 0.25 8.619% * 0.1242% (0.25 0.02 0.02) = 0.052% HA MET 26 - QG2 VAL 4 8.61 +/- 0.23 0.093% * 0.1699% (0.34 0.02 0.02) = 0.001% HA1 GLY 76 - QG2 VAL 4 10.69 +/- 0.49 0.030% * 0.1109% (0.22 0.02 0.02) = 0.000% HA GLU- 101 - QG2 VAL 4 24.26 +/- 3.60 0.000% * 0.3421% (0.69 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 VAL 4 22.98 +/- 2.58 0.000% * 0.3806% (0.76 0.02 0.02) = 0.000% HB THR 85 - QG2 VAL 4 24.59 +/- 0.76 0.000% * 0.4937% (0.99 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 VAL 4 24.47 +/- 0.69 0.000% * 0.3806% (0.76 0.02 0.02) = 0.000% HA GLU- 94 - QG2 VAL 4 22.32 +/- 0.34 0.000% * 0.1699% (0.34 0.02 0.02) = 0.000% HA ALA 116 - QG2 VAL 4 45.70 +/-13.67 0.000% * 0.4937% (0.99 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.51, 1.69, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.413, support = 3.19, residual support = 55.7: QD LYS+ 21 - HB VAL 4 3.55 +/- 0.32 99.903% * 97.0352% (0.41 3.19 55.67) = 100.000% kept HG12 ILE 9 - HB VAL 4 13.31 +/- 0.28 0.039% * 0.4786% (0.32 0.02 0.02) = 0.000% QD LYS+ 32 - HB VAL 4 16.85 +/- 0.96 0.011% * 0.6591% (0.45 0.02 0.02) = 0.000% QG LYS+ 33 - HB VAL 4 15.23 +/- 1.26 0.023% * 0.2710% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB VAL 4 15.98 +/- 0.88 0.015% * 0.2474% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 18.13 +/- 0.28 0.006% * 0.5356% (0.36 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB VAL 4 22.80 +/- 0.61 0.002% * 0.3468% (0.24 0.02 0.02) = 0.000% QD LYS+ 118 - HB VAL 4 54.70 +/-16.26 0.000% * 0.4264% (0.29 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1183 (0.79, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.733, support = 3.77, residual support = 50.6: QD2 LEU 7 - HA TYR 5 4.00 +/- 0.34 99.364% * 98.9597% (0.73 3.77 50.62) = 99.997% kept QD2 LEU 28 - HA TYR 5 10.45 +/- 0.67 0.391% * 0.5244% (0.73 0.02 0.02) = 0.002% QD2 LEU 61 - HA TYR 5 11.75 +/- 0.57 0.193% * 0.2161% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 5 14.33 +/- 0.17 0.053% * 0.2998% (0.42 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1184 (0.64, 5.41, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.548, support = 5.17, residual support = 68.8: T QG1 VAL 4 - HA TYR 5 3.81 +/- 0.29 81.383% * 78.2960% (0.56 5.34 69.55) = 94.343% kept QB ALA 24 - HA TYR 5 4.99 +/- 0.21 18.128% * 21.0696% (0.33 2.45 57.05) = 5.655% kept QD1 LEU 31 - HA TYR 5 9.58 +/- 0.82 0.399% * 0.2483% (0.48 0.02 0.02) = 0.001% QD1 ILE 48 - HA TYR 5 12.84 +/- 0.35 0.060% * 0.3074% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 5 14.33 +/- 0.17 0.030% * 0.0787% (0.15 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1185 (2.74, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 3.76, residual support = 122.6: O T HB2 TYR 5 - HB3 TYR 5 1.75 +/- 0.00 99.908% * 99.5037% (0.79 3.76 122.63) = 100.000% kept T HB2 TYR 5 - HB3 ASP- 6 5.65 +/- 0.23 0.092% * 0.0848% (0.13 0.02 47.42) = 0.000% HG2 GLU- 36 - HB3 TYR 5 18.55 +/- 0.34 0.000% * 0.3546% (0.53 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 21.06 +/- 0.35 0.000% * 0.0569% (0.08 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1186 (2.59, 2.75, 40.57 ppm): 16 chemical-shift based assignments, quality = 0.557, support = 3.72, residual support = 117.9: O T HB3 TYR 5 - HB2 TYR 5 1.75 +/- 0.00 49.804% * 90.9887% (0.59 3.76 122.63) = 93.861% kept O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 49.807% * 5.9472% (0.05 3.15 44.84) = 6.135% kept HB3 ASP- 75 - HB2 TYR 5 4.43 +/- 0.60 0.308% * 0.4721% (0.58 0.02 64.79) = 0.003% T HB3 ASP- 6 - HB2 TYR 5 5.65 +/- 0.23 0.046% * 0.3513% (0.43 0.02 47.42) = 0.000% HB3 ASP- 75 - HB2 ASP- 6 6.40 +/- 0.32 0.022% * 0.0507% (0.06 0.02 23.45) = 0.000% T HB3 TYR 5 - HB2 ASP- 6 7.16 +/- 0.13 0.011% * 0.0520% (0.06 0.02 47.42) = 0.000% HB3 HIS 80 - HB2 TYR 5 13.59 +/- 0.18 0.000% * 0.5103% (0.62 0.02 0.02) = 0.000% QG MET 18 - HB2 TYR 5 13.63 +/- 0.26 0.000% * 0.2691% (0.33 0.02 0.02) = 0.000% QB ASN 29 - HB2 TYR 5 14.15 +/- 0.45 0.000% * 0.3102% (0.38 0.02 0.02) = 0.000% QG MET 18 - HB2 ASP- 6 10.67 +/- 0.47 0.001% * 0.0289% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 TYR 5 20.58 +/- 1.31 0.000% * 0.5103% (0.62 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.30 +/- 0.23 0.000% * 0.0548% (0.07 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TYR 5 24.65 +/- 3.74 0.000% * 0.3308% (0.40 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.09 +/- 0.28 0.000% * 0.0333% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 24.74 +/- 1.51 0.000% * 0.0548% (0.07 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 6 28.25 +/- 3.93 0.000% * 0.0356% (0.04 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1187 (1.65, 2.75, 40.57 ppm): 26 chemical-shift based assignments, quality = 0.604, support = 3.89, residual support = 50.6: HG LEU 7 - HB2 TYR 5 3.40 +/- 0.50 81.395% * 51.4265% (0.60 3.92 50.62) = 93.657% kept HB2 LEU 7 - HB2 TYR 5 5.38 +/- 0.14 6.054% * 46.7432% (0.62 3.44 50.62) = 6.332% kept HB VAL 73 - HB2 TYR 5 5.14 +/- 0.26 8.334% * 0.0476% (0.11 0.02 34.94) = 0.009% HB2 LEU 7 - HB2 ASP- 6 6.41 +/- 0.13 2.228% * 0.0292% (0.07 0.02 49.55) = 0.001% HG LEU 7 - HB2 ASP- 6 6.52 +/- 0.88 1.677% * 0.0282% (0.06 0.02 49.55) = 0.001% HG2 LYS+ 34 - HB2 TYR 5 11.36 +/- 0.37 0.071% * 0.1021% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 TYR 5 11.61 +/- 0.30 0.063% * 0.0397% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 TYR 5 13.63 +/- 0.54 0.023% * 0.0840% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 TYR 5 18.10 +/- 0.93 0.004% * 0.1540% (0.35 0.02 0.02) = 0.000% HB VAL 73 - HB2 ASP- 6 11.18 +/- 0.22 0.081% * 0.0051% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 ASP- 6 12.93 +/- 0.31 0.034% * 0.0110% (0.03 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 TYR 5 21.59 +/- 2.56 0.002% * 0.1975% (0.45 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 TYR 5 23.96 +/- 3.43 0.001% * 0.2272% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 TYR 5 17.91 +/- 1.03 0.004% * 0.0538% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 ASP- 6 15.60 +/- 0.43 0.011% * 0.0090% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ASP- 6 15.24 +/- 0.26 0.012% * 0.0043% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 ASP- 6 20.38 +/- 0.80 0.002% * 0.0165% (0.04 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 ASP- 6 25.07 +/- 2.49 0.001% * 0.0212% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASP- 6 20.25 +/- 1.21 0.002% * 0.0058% (0.01 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 ASP- 6 27.64 +/- 3.46 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 TYR 5 58.53 +/-16.60 0.000% * 0.2359% (0.54 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 TYR 5 55.23 +/-14.84 0.000% * 0.2511% (0.58 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 TYR 5 61.17 +/-17.24 0.000% * 0.2079% (0.48 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 ASP- 6 54.65 +/-16.52 0.000% * 0.0270% (0.06 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 ASP- 6 57.94 +/-18.22 0.000% * 0.0254% (0.06 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 ASP- 6 60.61 +/-18.62 0.000% * 0.0223% (0.05 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1188 (0.81, 2.75, 40.57 ppm): 14 chemical-shift based assignments, quality = 0.257, support = 6.1, residual support = 50.6: T QD2 LEU 7 - HB2 TYR 5 2.27 +/- 0.15 98.815% * 97.3452% (0.26 6.10 50.62) = 99.999% kept QD2 LEU 7 - HB2 ASP- 6 4.95 +/- 0.55 1.001% * 0.0343% (0.03 0.02 49.55) = 0.000% QD2 LEU 28 - HB2 TYR 5 8.35 +/- 0.68 0.050% * 0.3778% (0.30 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 TYR 5 9.60 +/- 0.62 0.021% * 0.7745% (0.62 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 TYR 5 7.83 +/- 0.27 0.066% * 0.2158% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HB2 TYR 5 10.54 +/- 0.24 0.011% * 0.3191% (0.26 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 5 12.71 +/- 0.22 0.003% * 0.4854% (0.39 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 ASP- 6 9.48 +/- 0.17 0.020% * 0.0232% (0.02 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 6 12.25 +/- 0.25 0.004% * 0.0522% (0.04 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 ASP- 6 13.54 +/- 0.79 0.003% * 0.0832% (0.07 0.02 0.02) = 0.000% QD2 LEU 28 - HB2 ASP- 6 12.32 +/- 0.46 0.004% * 0.0406% (0.03 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 5 16.68 +/- 0.38 0.001% * 0.1936% (0.16 0.02 0.02) = 0.000% HG LEU 71 - HB2 ASP- 6 16.73 +/- 0.15 0.001% * 0.0343% (0.03 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 ASP- 6 18.78 +/- 0.23 0.000% * 0.0208% (0.02 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1190 (6.44, 5.41, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.51, residual support = 122.6: T QE TYR 5 - HA TYR 5 4.27 +/- 0.07 100.000% *100.0000% (0.70 3.51 122.63) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 5.83, residual support = 122.6: T QD TYR 5 - HA TYR 5 1.82 +/- 0.07 99.999% * 99.7334% (0.72 5.83 122.63) = 100.000% kept QD PHE 51 - HA TYR 5 13.73 +/- 0.21 0.001% * 0.2666% (0.56 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1192 (7.58, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.251, support = 5.75, residual support = 64.8: HN ASP- 75 - HA TYR 5 4.57 +/- 0.25 84.551% * 98.8954% (0.25 5.75 64.79) = 99.958% kept HN TYR 77 - HA TYR 5 6.23 +/- 0.13 13.472% * 0.1995% (0.15 0.02 0.27) = 0.032% HN LYS+ 21 - HA TYR 5 8.61 +/- 0.12 1.959% * 0.4144% (0.30 0.02 4.44) = 0.010% HE21 GLN 56 - HA TYR 5 19.31 +/- 1.75 0.018% * 0.4907% (0.36 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 7.07, residual support = 122.6: O HN TYR 5 - HA TYR 5 2.94 +/- 0.00 99.990% * 99.6845% (0.73 7.07 122.63) = 100.000% kept HN MET 18 - HA TYR 5 14.47 +/- 0.17 0.007% * 0.2527% (0.66 0.02 0.02) = 0.000% HN THR 62 - HA TYR 5 16.45 +/- 0.46 0.003% * 0.0627% (0.16 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1194 (9.24, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 7.16, residual support = 47.4: O HN ASP- 6 - HA TYR 5 2.23 +/- 0.03 99.038% * 99.4489% (0.71 7.16 47.42) = 99.997% kept HN GLY 76 - HA TYR 5 4.86 +/- 0.20 0.960% * 0.2658% (0.68 0.02 9.81) = 0.003% HN HIS 80 - HA TYR 5 13.65 +/- 0.20 0.002% * 0.2854% (0.73 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1195 (6.71, 2.75, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 5.49, residual support = 122.6: O T QD TYR 5 - HB2 TYR 5 2.75 +/- 0.04 99.614% * 99.6475% (0.61 5.49 122.63) = 100.000% kept T QD TYR 5 - HB2 ASP- 6 7.02 +/- 0.13 0.361% * 0.0390% (0.07 0.02 47.42) = 0.000% T QD PHE 51 - HB2 TYR 5 11.83 +/- 0.20 0.016% * 0.2831% (0.48 0.02 0.02) = 0.000% QD PHE 51 - HB2 ASP- 6 13.00 +/- 0.28 0.009% * 0.0304% (0.05 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1196 (8.86, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 6.35, residual support = 122.6: O HN TYR 5 - HB2 TYR 5 3.55 +/- 0.04 97.710% * 99.5775% (0.62 6.35 122.63) = 99.999% kept HN TYR 5 - HB2 ASP- 6 6.77 +/- 0.18 2.064% * 0.0337% (0.07 0.02 47.42) = 0.001% HN MET 18 - HB2 TYR 5 13.32 +/- 0.20 0.035% * 0.2812% (0.56 0.02 0.02) = 0.000% HN MET 18 - HB2 ASP- 6 10.42 +/- 0.33 0.158% * 0.0302% (0.06 0.02 0.02) = 0.000% HN THR 62 - HB2 TYR 5 13.87 +/- 0.44 0.028% * 0.0698% (0.14 0.02 0.02) = 0.000% HN THR 62 - HB2 ASP- 6 18.62 +/- 0.49 0.005% * 0.0075% (0.01 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1197 (9.25, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.586, support = 7.03, residual support = 42.2: HN ASP- 6 - HB2 TYR 5 3.39 +/- 0.28 48.181% * 60.5030% (0.62 7.74 47.42) = 87.579% kept HN GLY 76 - HB2 TYR 5 4.71 +/- 0.35 7.010% * 30.7978% (0.62 3.94 9.81) = 6.486% kept O HN ASP- 6 - HB2 ASP- 6 3.58 +/- 0.06 34.549% * 4.5323% (0.07 5.40 44.84) = 4.704% HN GLY 76 - HB2 ASP- 6 4.40 +/- 0.23 10.210% * 4.0113% (0.07 4.78 23.13) = 1.230% HN HIS 80 - HB2 TYR 5 11.25 +/- 0.20 0.036% * 0.1405% (0.56 0.02 0.02) = 0.000% HN HIS 80 - HB2 ASP- 6 13.05 +/- 0.22 0.014% * 0.0151% (0.06 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1198 (6.71, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.59, residual support = 122.6: O T QD TYR 5 - HB3 TYR 5 2.47 +/- 0.07 99.564% * 99.5378% (0.80 4.59 122.63) = 100.000% kept T QD TYR 5 - HB3 ASP- 6 6.17 +/- 0.20 0.424% * 0.0696% (0.13 0.02 47.42) = 0.000% T QD PHE 51 - HB3 TYR 5 12.90 +/- 0.25 0.005% * 0.3384% (0.62 0.02 0.02) = 0.000% T QD PHE 51 - HB3 ASP- 6 12.35 +/- 0.28 0.007% * 0.0543% (0.10 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1199 (8.86, 2.59, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 5.68, residual support = 122.6: O HN TYR 5 - HB3 TYR 5 2.34 +/- 0.04 99.802% * 99.4887% (0.82 5.68 122.63) = 100.000% kept HN TYR 5 - HB3 ASP- 6 6.71 +/- 0.13 0.184% * 0.0562% (0.13 0.02 47.42) = 0.000% HN MET 18 - HB3 TYR 5 14.00 +/- 0.29 0.002% * 0.3142% (0.73 0.02 0.02) = 0.000% HN MET 18 - HB3 ASP- 6 11.11 +/- 0.23 0.009% * 0.0504% (0.12 0.02 0.02) = 0.000% HN THR 62 - HB3 TYR 5 13.76 +/- 0.54 0.003% * 0.0780% (0.18 0.02 0.02) = 0.000% HN THR 62 - HB3 ASP- 6 18.19 +/- 0.44 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1200 (9.23, 2.59, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.229, support = 6.39, residual support = 38.2: O HN ASP- 6 - HB3 ASP- 6 2.71 +/- 0.22 55.255% * 9.1272% (0.10 5.57 44.84) = 43.360% kept HN GLY 76 - HB3 ASP- 6 2.87 +/- 0.22 41.021% * 9.4888% (0.10 6.39 23.13) = 33.465% kept HN ASP- 6 - HB3 TYR 5 4.35 +/- 0.16 3.330% * 80.9127% (0.65 7.92 47.42) = 23.168% kept HN GLY 76 - HB3 TYR 5 6.30 +/- 0.36 0.380% * 0.1854% (0.59 0.02 9.81) = 0.006% HN HIS 80 - HB3 TYR 5 11.94 +/- 0.23 0.008% * 0.2464% (0.79 0.02 0.02) = 0.000% HN HIS 80 - HB3 ASP- 6 12.78 +/- 0.30 0.005% * 0.0395% (0.13 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1201 (8.93, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 5.76, residual support = 49.6: O HN LEU 7 - HA ASP- 6 2.26 +/- 0.00 99.998% * 99.7842% (0.73 5.76 49.55) = 100.000% kept HN SER 27 - HA ASP- 6 13.48 +/- 0.40 0.002% * 0.1079% (0.23 0.02 0.02) = 0.000% HN VAL 43 - HA ASP- 6 20.25 +/- 0.44 0.000% * 0.1079% (0.23 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1202 (4.95, 2.78, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 44.8: O T HA ASP- 6 - HB2 ASP- 6 2.41 +/- 0.08 99.651% * 98.3776% (0.73 3.31 44.84) = 99.997% kept HA GLU- 19 - HB2 ASP- 6 6.27 +/- 0.23 0.348% * 0.8112% (0.99 0.02 0.02) = 0.003% HA ILE 48 - HB2 ASP- 6 15.74 +/- 0.22 0.001% * 0.8112% (0.99 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1203 (9.23, 2.78, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 5.27, residual support = 40.6: O HN ASP- 6 - HB2 ASP- 6 3.58 +/- 0.06 76.606% * 55.5526% (0.76 5.40 44.84) = 80.477% kept HN GLY 76 - HB2 ASP- 6 4.40 +/- 0.23 23.361% * 44.1925% (0.69 4.78 23.13) = 19.523% kept HN HIS 80 - HB2 ASP- 6 13.05 +/- 0.22 0.033% * 0.2549% (0.95 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.61, 2.78, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 44.8: O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 99.934% * 96.6663% (0.99 3.15 44.84) = 100.000% kept HB3 ASP- 75 - HB2 ASP- 6 6.40 +/- 0.32 0.044% * 0.5171% (0.84 0.02 23.45) = 0.000% T HB3 TYR 5 - HB2 ASP- 6 7.16 +/- 0.13 0.022% * 0.2545% (0.41 0.02 47.42) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.30 +/- 0.23 0.000% * 0.4005% (0.65 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.09 +/- 0.28 0.000% * 0.6191% (1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HB2 ASP- 6 18.42 +/- 0.17 0.000% * 0.2112% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 6 19.05 +/- 0.51 0.000% * 0.1721% (0.28 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 6 28.25 +/- 3.93 0.000% * 0.6177% (1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 24.74 +/- 1.51 0.000% * 0.3505% (0.57 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 6 30.61 +/- 4.32 0.000% * 0.1911% (0.31 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 1205 (2.78, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.15, residual support = 44.8: O T HB2 ASP- 6 - HB3 ASP- 6 1.75 +/- 0.00 99.978% * 98.6384% (1.00 3.15 44.84) = 100.000% kept T HB2 ASP- 6 - HB3 TYR 5 7.16 +/- 0.13 0.022% * 0.1876% (0.30 0.02 47.42) = 0.000% QB ASN 88 - HB3 ASP- 6 21.28 +/- 0.64 0.000% * 0.6220% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 21.06 +/- 0.35 0.000% * 0.2813% (0.45 0.02 0.02) = 0.000% QB ASN 88 - HB3 TYR 5 20.49 +/- 0.49 0.000% * 0.1864% (0.30 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 TYR 5 18.55 +/- 0.34 0.000% * 0.0843% (0.13 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1207 (4.96, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.56, residual support = 44.8: O T HA ASP- 6 - HB3 ASP- 6 3.02 +/- 0.04 95.296% * 98.7887% (1.00 3.56 44.84) = 99.991% kept T HA ASP- 6 - HB3 TYR 5 5.10 +/- 0.14 4.194% * 0.1664% (0.30 0.02 47.42) = 0.007% HA GLU- 19 - HB3 ASP- 6 7.41 +/- 0.33 0.449% * 0.3593% (0.65 0.02 0.02) = 0.002% HA GLU- 19 - HB3 TYR 5 10.97 +/- 0.26 0.042% * 0.1077% (0.19 0.02 0.02) = 0.000% HA ILE 48 - HB3 ASP- 6 15.64 +/- 0.32 0.005% * 0.4447% (0.80 0.02 0.02) = 0.000% HA ILE 48 - HB3 TYR 5 13.25 +/- 0.26 0.014% * 0.1333% (0.24 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1208 (9.23, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 5.84, residual support = 34.9: O HN ASP- 6 - HB3 ASP- 6 2.71 +/- 0.22 55.255% * 40.4515% (0.80 5.57 44.84) = 55.634% kept HN GLY 76 - HB3 ASP- 6 2.87 +/- 0.22 41.021% * 42.0539% (0.73 6.39 23.13) = 42.938% kept HN ASP- 6 - HB3 TYR 5 4.35 +/- 0.16 3.330% * 17.2276% (0.24 7.92 47.42) = 1.428% HN GLY 76 - HB3 TYR 5 6.30 +/- 0.36 0.380% * 0.0395% (0.22 0.02 9.81) = 0.000% HN HIS 80 - HB3 ASP- 6 12.78 +/- 0.30 0.005% * 0.1751% (0.97 0.02 0.02) = 0.000% HN HIS 80 - HB3 TYR 5 11.94 +/- 0.23 0.008% * 0.0525% (0.29 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.60, 1.66, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.77, residual support = 50.5: HB3 TYR 5 - HG LEU 7 4.13 +/- 0.39 86.741% * 43.0230% (0.84 3.65 50.62) = 88.344% kept HB3 ASP- 6 - HG LEU 7 6.13 +/- 0.84 8.833% * 55.6056% (0.84 4.72 49.55) = 11.628% kept HB3 ASP- 75 - HG LEU 7 7.09 +/- 0.72 3.637% * 0.2798% (0.99 0.02 2.13) = 0.024% HB3 HIS 80 - HG LEU 7 10.55 +/- 0.71 0.450% * 0.2767% (0.98 0.02 0.02) = 0.003% QG MET 18 - HG LEU 7 11.42 +/- 0.24 0.216% * 0.1060% (0.38 0.02 0.02) = 0.001% QB ASN 29 - HG LEU 7 13.26 +/- 0.52 0.102% * 0.2158% (0.76 0.02 0.02) = 0.001% HB3 ASP- 93 - HG LEU 7 18.62 +/- 1.95 0.017% * 0.2671% (0.95 0.02 0.02) = 0.000% QE LYS+ 99 - HG LEU 7 23.87 +/- 3.48 0.004% * 0.2261% (0.80 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1210 (2.74, 1.66, 26.66 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.92, residual support = 50.6: T HB2 TYR 5 - HG LEU 7 3.40 +/- 0.50 99.744% * 99.6517% (1.00 3.92 50.62) = 100.000% kept HB3 PHE 51 - HG LEU 7 10.16 +/- 0.64 0.246% * 0.1007% (0.20 0.02 0.02) = 0.000% HG2 GLU- 36 - HG LEU 7 16.89 +/- 0.48 0.009% * 0.2476% (0.49 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1211 (2.59, 0.87, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.98, support = 5.05, residual support = 50.6: HB3 TYR 5 - QD1 LEU 7 2.63 +/- 0.37 55.075% * 97.6015% (0.98 5.05 50.62) = 99.946% kept HB3 TYR 5 - QD1 LEU 68 2.74 +/- 0.36 43.456% * 0.0589% (0.15 0.02 67.69) = 0.048% HB3 ASP- 6 - QD1 LEU 7 5.39 +/- 0.75 0.759% * 0.2391% (0.61 0.02 49.55) = 0.003% HB3 ASP- 75 - QD1 LEU 7 6.06 +/- 0.72 0.386% * 0.3419% (0.87 0.02 2.13) = 0.002% HB3 HIS 80 - QD1 LEU 7 9.41 +/- 0.56 0.031% * 0.3863% (0.98 0.02 0.02) = 0.000% HB3 ASP- 75 - QD1 LEU 68 7.22 +/- 0.45 0.124% * 0.0521% (0.13 0.02 0.02) = 0.000% T QG MET 18 - QD1 LEU 7 9.33 +/- 0.29 0.026% * 0.2391% (0.61 0.02 0.02) = 0.000% QB ASN 29 - QD1 LEU 7 10.37 +/- 0.55 0.016% * 0.2074% (0.53 0.02 0.02) = 0.000% HB3 ASP- 6 - QD1 LEU 68 8.16 +/- 0.40 0.054% * 0.0364% (0.09 0.02 0.02) = 0.000% QB ASN 29 - QD1 LEU 68 8.36 +/- 0.32 0.055% * 0.0316% (0.08 0.02 0.02) = 0.000% HB3 ASP- 93 - QD1 LEU 7 15.31 +/- 1.16 0.002% * 0.3933% (1.00 0.02 0.02) = 0.000% HB3 HIS 80 - QD1 LEU 68 11.57 +/- 0.39 0.007% * 0.0589% (0.15 0.02 0.02) = 0.000% T QG MET 18 - QD1 LEU 68 11.87 +/- 0.35 0.006% * 0.0364% (0.09 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 7 19.19 +/- 3.11 0.001% * 0.2231% (0.57 0.02 0.02) = 0.000% HB3 ASP- 93 - QD1 LEU 68 14.24 +/- 1.10 0.002% * 0.0599% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 68 17.33 +/- 3.14 0.002% * 0.0340% (0.09 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1212 (2.75, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.57, residual support = 50.6: HB2 TYR 5 - QD1 LEU 7 2.47 +/- 0.44 86.399% * 99.4436% (0.90 5.57 50.62) = 99.991% kept HB2 TYR 5 - QD1 LEU 68 3.75 +/- 0.47 12.687% * 0.0544% (0.14 0.02 67.69) = 0.008% HB2 ASP- 6 - QD1 LEU 7 5.49 +/- 0.82 0.824% * 0.0615% (0.15 0.02 49.55) = 0.001% HG2 GLU- 36 - QD1 LEU 7 13.36 +/- 0.50 0.005% * 0.3044% (0.76 0.02 0.02) = 0.000% HB2 ASP- 6 - QD1 LEU 68 8.38 +/- 0.40 0.075% * 0.0094% (0.02 0.02 0.02) = 0.000% QB ASN 88 - QD1 LEU 7 14.68 +/- 0.89 0.004% * 0.0698% (0.18 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 LEU 68 13.56 +/- 0.34 0.004% * 0.0464% (0.12 0.02 0.02) = 0.000% T QB ASN 88 - QD1 LEU 68 15.77 +/- 0.43 0.002% * 0.0106% (0.03 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1213 (2.59, 0.79, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 5.68, residual support = 47.9: HB3 TYR 5 - QD2 LEU 7 3.56 +/- 0.25 64.044% * 49.4431% (0.98 5.82 50.62) = 76.701% kept HB3 ASP- 6 - QD2 LEU 7 4.25 +/- 0.50 23.724% * 31.3984% (0.61 5.98 49.55) = 18.043% kept HB3 ASP- 75 - QD2 LEU 7 4.79 +/- 0.47 11.710% * 18.5216% (0.87 2.47 2.13) = 5.254% kept HB3 HIS 80 - QD2 LEU 7 8.91 +/- 0.40 0.331% * 0.1698% (0.98 0.02 0.02) = 0.001% QG MET 18 - QD2 LEU 7 10.08 +/- 0.20 0.130% * 0.1051% (0.61 0.02 0.02) = 0.000% QB ASN 29 - QD2 LEU 7 12.14 +/- 0.48 0.050% * 0.0911% (0.53 0.02 0.02) = 0.000% HB3 ASP- 93 - QD2 LEU 7 16.40 +/- 1.06 0.008% * 0.1728% (1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD2 LEU 7 20.89 +/- 2.99 0.003% * 0.0981% (0.57 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1214 (2.74, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 50.6: T HB2 TYR 5 - QD2 LEU 7 2.27 +/- 0.15 99.919% * 99.7761% (1.00 6.10 50.62) = 100.000% kept HB3 PHE 51 - QD2 LEU 7 7.66 +/- 0.28 0.079% * 0.0647% (0.20 0.02 0.02) = 0.000% HG2 GLU- 36 - QD2 LEU 7 15.47 +/- 0.43 0.001% * 0.1592% (0.49 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1215 (3.31, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.19, residual support = 30.8: T QB TYR 77 - QD2 LEU 7 2.10 +/- 0.17 98.977% * 98.5931% (0.95 3.19 30.84) = 99.997% kept HA ARG+ 74 - QD2 LEU 7 4.68 +/- 0.23 0.899% * 0.2449% (0.38 0.02 0.02) = 0.002% HD2 ARG+ 74 - QD2 LEU 7 6.74 +/- 0.56 0.105% * 0.6396% (0.98 0.02 0.02) = 0.001% HB2 HIS 80 - QD2 LEU 7 8.89 +/- 0.45 0.020% * 0.5225% (0.80 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1216 (4.33, 0.79, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 2.13: HA ASP- 75 - QD2 LEU 7 2.69 +/- 0.38 99.473% * 95.0199% (0.97 2.00 2.13) = 99.996% kept HA LYS+ 69 - QD2 LEU 7 7.38 +/- 0.23 0.353% * 0.8830% (0.90 0.02 0.02) = 0.003% HA ASP- 55 - QD2 LEU 7 9.92 +/- 0.22 0.056% * 0.7884% (0.80 0.02 0.02) = 0.000% HA ASN 29 - QD2 LEU 7 12.58 +/- 0.54 0.016% * 0.7525% (0.76 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 7 9.86 +/- 0.54 0.068% * 0.1724% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - QD2 LEU 7 12.99 +/- 0.44 0.013% * 0.8224% (0.84 0.02 0.02) = 0.000% HA VAL 82 - QD2 LEU 7 13.52 +/- 0.48 0.010% * 0.3695% (0.38 0.02 0.02) = 0.000% HA SER 95 - QD2 LEU 7 16.16 +/- 0.63 0.003% * 0.8224% (0.84 0.02 0.02) = 0.000% HA ALA 65 - QD2 LEU 7 14.24 +/- 0.48 0.007% * 0.3695% (0.38 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.92, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.337, support = 0.02, residual support = 0.02: HA GLU- 60 - QD1 LEU 7 10.92 +/- 0.97 52.716% * 86.7736% (0.38 0.02 0.02) = 87.973% kept HA GLU- 60 - QD1 LEU 68 11.10 +/- 0.39 47.284% * 13.2264% (0.06 0.02 0.02) = 12.027% kept Distance limit 5.08 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 1218 (5.16, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.13, residual support = 188.7: T HA LEU 7 - QD1 LEU 7 3.70 +/- 0.24 96.846% * 99.7513% (0.99 6.13 188.69) = 99.998% kept T HA LEU 7 - QD1 LEU 68 6.93 +/- 0.48 2.571% * 0.0496% (0.15 0.02 0.02) = 0.001% HA PHE 51 - QD1 LEU 7 9.45 +/- 0.58 0.453% * 0.1728% (0.53 0.02 0.02) = 0.001% HA PHE 51 - QD1 LEU 68 11.25 +/- 0.41 0.131% * 0.0263% (0.08 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1219 (4.92, 0.79, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 0.02, residual support = 0.02: HA GLU- 60 - QD2 LEU 7 10.73 +/- 0.74 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.76 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 5.81, residual support = 188.7: O T HA LEU 7 - HG LEU 7 3.49 +/- 0.34 99.742% * 99.8175% (0.99 5.81 188.69) = 100.000% kept HA PHE 51 - HG LEU 7 10.06 +/- 0.75 0.258% * 0.1825% (0.53 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1221 (4.97, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.381, support = 3.88, residual support = 49.5: HA ASP- 6 - HB2 LEU 7 4.95 +/- 0.05 82.651% * 99.5807% (0.38 3.88 49.55) = 99.963% kept HA GLU- 19 - HB2 LEU 7 6.55 +/- 0.22 15.628% * 0.1674% (0.12 0.02 0.02) = 0.032% HA ILE 48 - HB2 LEU 7 9.45 +/- 0.22 1.721% * 0.2519% (0.19 0.02 0.02) = 0.005% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.0, residual support = 63.7: T QE TYR 22 - HB2 LEU 7 3.29 +/- 0.22 100.000% *100.0000% (0.50 2.00 63.71) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1223 (6.92, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 4.75, residual support = 63.7: QD TYR 22 - HB2 LEU 7 2.85 +/- 0.20 99.561% * 99.0854% (0.42 4.75 63.71) = 99.999% kept QD TYR 77 - HB2 LEU 7 7.23 +/- 0.21 0.425% * 0.3428% (0.34 0.02 30.84) = 0.001% HN GLY 59 - HB2 LEU 7 13.11 +/- 0.24 0.012% * 0.1111% (0.11 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 LEU 7 18.30 +/- 0.99 0.002% * 0.4607% (0.46 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1224 (8.11, 1.36, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 5.31, residual support = 48.7: HN GLU- 8 - HB3 LEU 7 2.68 +/- 0.03 99.972% * 98.4959% (0.48 5.31 48.66) = 100.000% kept HN GLY 25 - HB3 LEU 7 12.13 +/- 0.33 0.012% * 0.2639% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB3 LEU 7 11.75 +/- 0.18 0.014% * 0.1579% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 7 17.18 +/- 0.37 0.001% * 0.3445% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB3 LEU 7 26.39 +/- 2.62 0.000% * 0.1186% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 7 36.49 +/- 6.98 0.000% * 0.2485% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 7 63.26 +/-16.62 0.000% * 0.3707% (0.48 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1225 (8.92, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.13, residual support = 188.7: HN LEU 7 - HG LEU 7 3.60 +/- 0.77 99.987% * 99.7785% (0.97 7.13 188.69) = 100.000% kept HN VAL 43 - HG LEU 7 17.65 +/- 0.58 0.013% * 0.2215% (0.76 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1226 (8.92, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 7.23, residual support = 188.7: O HN LEU 7 - HB3 LEU 7 3.81 +/- 0.02 99.988% * 99.7816% (0.48 7.23 188.69) = 100.000% kept HN VAL 43 - HB3 LEU 7 17.20 +/- 0.41 0.012% * 0.2184% (0.38 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1227 (8.11, 1.65, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 5.31, residual support = 48.7: HN GLU- 8 - HB2 LEU 7 3.51 +/- 0.06 99.833% * 98.4959% (0.48 5.31 48.66) = 100.000% kept HN GLY 25 - HB2 LEU 7 11.30 +/- 0.30 0.093% * 0.2639% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB2 LEU 7 12.03 +/- 0.12 0.062% * 0.1579% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 7 16.28 +/- 0.45 0.010% * 0.3445% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB2 LEU 7 25.59 +/- 2.65 0.001% * 0.1186% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 7 35.25 +/- 7.09 0.000% * 0.2485% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 7 62.22 +/-16.50 0.000% * 0.3707% (0.48 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1228 (8.92, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 7.95, residual support = 188.7: O HN LEU 7 - HB2 LEU 7 2.83 +/- 0.05 99.997% * 99.8013% (0.48 7.95 188.69) = 100.000% kept HN VAL 43 - HB2 LEU 7 16.39 +/- 0.39 0.003% * 0.1987% (0.38 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1229 (8.91, 5.16, 53.52 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 7.4, residual support = 188.7: O HN LEU 7 - HA LEU 7 2.94 +/- 0.00 99.999% * 99.7020% (0.84 7.40 188.69) = 100.000% kept HN VAL 43 - HA LEU 7 19.21 +/- 0.39 0.001% * 0.2980% (0.92 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1230 (8.11, 5.16, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.67, residual support = 48.7: O HN GLU- 8 - HA LEU 7 2.41 +/- 0.01 99.990% * 98.5901% (0.97 5.67 48.66) = 100.000% kept HN GLY 25 - HA LEU 7 12.80 +/- 0.30 0.005% * 0.2473% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 7 13.06 +/- 0.24 0.004% * 0.1480% (0.41 0.02 0.02) = 0.000% HN THR 2 - HA LEU 7 16.49 +/- 0.32 0.001% * 0.3229% (0.90 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 7 28.40 +/- 2.67 0.000% * 0.1111% (0.31 0.02 0.02) = 0.000% HN THR 106 - HA LEU 7 37.84 +/- 7.28 0.000% * 0.2329% (0.65 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 7 63.55 +/-17.64 0.000% * 0.3475% (0.97 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (9.24, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.952, support = 5.2, residual support = 31.9: HN GLY 76 - HA LEU 7 3.86 +/- 0.15 83.808% * 46.6493% (0.95 5.11 28.24) = 82.757% kept HN ASP- 6 - HA LEU 7 5.14 +/- 0.12 15.320% * 53.1615% (0.98 5.62 49.55) = 17.239% kept HN HIS 80 - HA LEU 7 8.33 +/- 0.22 0.872% * 0.1892% (0.98 0.02 0.02) = 0.003% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1232 (6.71, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.51, residual support = 50.6: QD TYR 5 - QD2 LEU 7 3.86 +/- 0.13 98.216% * 99.6904% (0.92 4.51 50.62) = 99.994% kept QD PHE 51 - QD2 LEU 7 7.62 +/- 0.38 1.784% * 0.3096% (0.65 0.02 0.02) = 0.006% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.92, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 3.24, residual support = 39.9: QD TYR 77 - QD2 LEU 7 3.58 +/- 0.15 76.881% * 43.6625% (0.69 3.19 30.84) = 72.351% kept QD TYR 22 - QD2 LEU 7 4.39 +/- 0.09 22.956% * 55.8816% (0.84 3.36 63.71) = 27.649% kept HN GLY 59 - QD2 LEU 7 10.20 +/- 0.55 0.156% * 0.0886% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - QD2 LEU 7 17.39 +/- 1.12 0.007% * 0.3673% (0.92 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1234 (7.60, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.41, residual support = 30.8: HN TYR 77 - QD2 LEU 7 2.59 +/- 0.26 96.768% * 99.3460% (0.95 7.41 30.84) = 99.990% kept HN ASP- 75 - QD2 LEU 7 4.59 +/- 0.26 3.224% * 0.2836% (1.00 0.02 2.13) = 0.010% HE21 GLN 56 - QD2 LEU 7 13.12 +/- 1.27 0.007% * 0.2737% (0.97 0.02 0.02) = 0.000% HD21 ASN 88 - QD2 LEU 7 17.34 +/- 0.74 0.001% * 0.0967% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1235 (8.12, 0.79, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.48, residual support = 48.7: HN GLU- 8 - QD2 LEU 7 3.86 +/- 0.05 98.268% * 98.6945% (1.00 5.48 48.66) = 99.997% kept HN GLY 25 - QD2 LEU 7 8.80 +/- 0.27 0.717% * 0.3134% (0.87 0.02 0.02) = 0.002% HN LEU 71 - QD2 LEU 7 8.44 +/- 0.38 0.927% * 0.0901% (0.25 0.02 0.02) = 0.001% HN THR 2 - QD2 LEU 7 12.58 +/- 0.34 0.084% * 0.2624% (0.73 0.02 0.02) = 0.000% HN TYR 100 - QD2 LEU 7 22.79 +/- 2.26 0.003% * 0.1759% (0.49 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 7 31.40 +/- 5.61 0.001% * 0.1620% (0.45 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 7 53.28 +/-14.29 0.000% * 0.3018% (0.84 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1236 (9.24, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.79, support = 8.01, residual support = 35.9: HN GLY 76 - QD2 LEU 7 2.94 +/- 0.45 66.177% * 47.2260% (0.76 7.95 28.24) = 64.215% kept HN ASP- 6 - QD2 LEU 7 3.41 +/- 0.75 33.095% * 52.6216% (0.84 8.10 49.55) = 35.783% kept HN HIS 80 - QD2 LEU 7 7.18 +/- 0.51 0.728% * 0.1524% (0.98 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1237 (8.92, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 8.14, residual support = 188.7: HN LEU 7 - QD2 LEU 7 3.40 +/- 0.37 99.988% * 99.8058% (0.97 8.14 188.69) = 100.000% kept HN VAL 43 - QD2 LEU 7 16.07 +/- 0.50 0.012% * 0.1942% (0.76 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1238 (8.92, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 7.3, residual support = 188.7: HN LEU 7 - QD1 LEU 7 2.72 +/- 0.80 97.969% * 99.7090% (0.97 7.30 188.69) = 99.999% kept HN LEU 7 - QD1 LEU 68 6.12 +/- 0.40 1.998% * 0.0416% (0.15 0.02 0.02) = 0.001% HN VAL 43 - QD1 LEU 7 14.05 +/- 0.61 0.017% * 0.2163% (0.76 0.02 0.02) = 0.000% HN VAL 43 - QD1 LEU 68 13.61 +/- 0.40 0.016% * 0.0330% (0.12 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1240 (6.92, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 8.87, residual support = 63.7: QD TYR 22 - QD1 LEU 7 1.86 +/- 0.08 98.196% * 99.3989% (0.84 8.87 63.71) = 99.999% kept QD TYR 22 - QD1 LEU 68 3.72 +/- 0.24 1.611% * 0.0342% (0.13 0.02 2.30) = 0.001% QD TYR 77 - QD1 LEU 7 5.63 +/- 0.28 0.144% * 0.1844% (0.69 0.02 30.84) = 0.000% QD TYR 77 - QD1 LEU 68 6.79 +/- 0.39 0.044% * 0.0281% (0.10 0.02 0.02) = 0.000% HN GLY 59 - QD1 LEU 7 11.34 +/- 0.79 0.002% * 0.0598% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 7 16.74 +/- 1.16 0.000% * 0.2478% (0.92 0.02 0.02) = 0.000% HN GLY 59 - QD1 LEU 68 12.24 +/- 0.32 0.001% * 0.0091% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 68 18.12 +/- 0.88 0.000% * 0.0378% (0.14 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1241 (6.71, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.378, support = 5.83, residual support = 63.1: T QD TYR 5 - QD1 LEU 68 2.23 +/- 0.31 93.636% * 15.6306% (0.15 6.13 67.69) = 73.386% kept T QD TYR 5 - QD1 LEU 7 3.68 +/- 0.09 6.316% * 84.0348% (1.00 5.02 50.62) = 26.613% kept QD PHE 51 - QD1 LEU 7 8.82 +/- 0.56 0.039% * 0.2903% (0.87 0.02 0.02) = 0.001% QD PHE 51 - QD1 LEU 68 10.66 +/- 0.39 0.009% * 0.0443% (0.13 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1242 (6.47, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.0943, support = 4.7, residual support = 63.9: T QE TYR 5 - QD1 LEU 68 3.99 +/- 0.07 87.962% * 32.6032% (0.04 5.53 67.69) = 77.949% kept T QE TYR 5 - QD1 LEU 7 5.57 +/- 0.09 12.038% * 67.3968% (0.28 1.74 50.62) = 22.051% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1243 (8.12, 0.87, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.748, support = 6.23, residual support = 41.3: HN GLU- 8 - QD1 LEU 7 4.82 +/- 0.03 28.187% * 83.0514% (0.99 5.63 48.66) = 71.541% kept HN GLY 25 - QD1 LEU 68 4.25 +/- 0.37 59.151% * 15.7290% (0.14 7.73 22.97) = 28.433% kept HN GLY 25 - QD1 LEU 7 7.33 +/- 0.23 2.275% * 0.2668% (0.90 0.02 0.02) = 0.019% HN LEU 71 - QD1 LEU 7 8.28 +/- 0.46 1.143% * 0.0662% (0.22 0.02 0.02) = 0.002% HN LEU 71 - QD1 LEU 68 6.00 +/- 0.17 7.385% * 0.0101% (0.03 0.02 45.01) = 0.002% HN GLU- 8 - QD1 LEU 68 8.08 +/- 0.47 1.405% * 0.0450% (0.15 0.02 0.02) = 0.002% HN THR 2 - QD1 LEU 7 11.88 +/- 0.67 0.138% * 0.2044% (0.69 0.02 0.02) = 0.001% HN THR 2 - QD1 LEU 68 10.83 +/- 0.85 0.294% * 0.0312% (0.10 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 7 20.74 +/- 2.34 0.006% * 0.1565% (0.53 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 68 18.68 +/- 2.42 0.013% * 0.0239% (0.08 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 7 29.12 +/- 5.57 0.002% * 0.1223% (0.41 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 68 27.92 +/- 5.08 0.002% * 0.0186% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 7 51.78 +/-13.58 0.000% * 0.2382% (0.80 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 68 51.45 +/-13.02 0.000% * 0.0363% (0.12 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1244 (7.67, 0.87, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.0767, support = 2.91, residual support = 19.4: HN VAL 73 - QD1 LEU 68 5.11 +/- 0.16 58.605% * 17.7011% (0.03 2.97 26.64) = 49.834% kept HN GLY 72 - QD1 LEU 68 6.51 +/- 0.07 13.663% * 73.8303% (0.13 2.94 12.65) = 48.458% kept HN VAL 73 - QD1 LEU 7 6.24 +/- 0.48 19.043% * 0.7812% (0.20 0.02 0.02) = 0.715% HN GLY 72 - QD1 LEU 7 8.14 +/- 0.43 3.679% * 3.2972% (0.84 0.02 0.02) = 0.583% HN LYS+ 33 - QD1 LEU 7 9.24 +/- 0.50 1.750% * 3.8095% (0.97 0.02 0.02) = 0.320% HN LYS+ 33 - QD1 LEU 68 8.29 +/- 0.22 3.260% * 0.5807% (0.15 0.02 0.02) = 0.091% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 5.3, residual support = 107.1: O T HA ILE 9 - HG12 ILE 9 3.49 +/- 0.06 100.000% *100.0000% (0.70 5.30 107.06) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.86, 0.84, 59.34 ppm): 10 chemical-shift based assignments, quality = 0.264, support = 6.55, residual support = 228.1: O T HA ILE 79 - QG2 ILE 79 2.62 +/- 0.03 90.455% * 47.4206% (0.24 6.85 246.04) = 90.952% kept HA THR 10 - QG2 ILE 9 3.91 +/- 0.12 8.411% * 50.7006% (0.49 3.60 48.00) = 9.042% kept T HA ILE 79 - QG2 ILE 9 6.45 +/- 0.12 0.415% * 0.4462% (0.78 0.02 9.44) = 0.004% HA THR 10 - QG2 ILE 79 6.38 +/- 0.19 0.444% * 0.0874% (0.15 0.02 18.16) = 0.001% HA ASP- 83 - QG2 ILE 9 8.74 +/- 0.23 0.067% * 0.4462% (0.78 0.02 0.02) = 0.001% HA ASN 12 - QG2 ILE 9 7.84 +/- 0.12 0.128% * 0.0871% (0.15 0.02 0.02) = 0.000% HA ASP- 83 - QG2 ILE 79 9.50 +/- 0.11 0.040% * 0.1385% (0.24 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 9 15.81 +/- 0.29 0.002% * 0.4931% (0.86 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 79 9.79 +/- 0.26 0.034% * 0.0270% (0.05 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 79 13.78 +/- 0.19 0.004% * 0.1531% (0.27 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1247 (5.21, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 1.68, residual support = 12.7: T HA ALA 81 - QG2 ILE 79 4.17 +/- 0.03 58.787% * 22.6317% (0.07 2.11 19.80) = 44.270% kept HA LEU 50 - QG2 ILE 79 4.76 +/- 0.15 26.592% * 49.3237% (0.21 1.50 8.00) = 43.643% kept T HA ALA 81 - QG2 ILE 9 5.32 +/- 0.24 13.956% * 25.9257% (0.22 0.75 3.40) = 12.039% kept T HA LEU 50 - QG2 ILE 9 8.81 +/- 0.23 0.666% * 2.1189% (0.66 0.02 0.02) = 0.047% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1248 (2.56, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 2.3, residual support = 33.0: T QG MET 18 - HB ILE 9 3.49 +/- 0.19 99.640% * 94.6024% (0.41 2.30 33.04) = 99.998% kept T QG MET 18 - HB ILE 79 9.01 +/- 0.25 0.342% * 0.4728% (0.23 0.02 0.02) = 0.002% HB3 ASP- 44 - HB ILE 9 18.48 +/- 0.37 0.005% * 1.7955% (0.89 0.02 0.02) = 0.000% HB3 ASP- 44 - HB ILE 79 17.57 +/- 0.30 0.006% * 1.0336% (0.51 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 79 19.36 +/- 1.53 0.005% * 0.7657% (0.38 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 9 21.06 +/- 1.03 0.002% * 1.3301% (0.66 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 0.02, residual support = 0.02: HA PHE 16 - HB ILE 9 9.04 +/- 0.21 90.882% * 63.4651% (0.89 0.02 0.02) = 94.540% kept HA PHE 16 - HB ILE 79 13.30 +/- 0.38 9.118% * 36.5349% (0.51 0.02 0.02) = 5.460% kept Distance limit 5.11 A violated in 20 structures by 3.79 A, eliminated. Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.872, support = 5.89, residual support = 99.9: O T HA ILE 9 - HB ILE 9 3.02 +/- 0.00 80.294% * 75.7119% (0.90 6.09 107.06) = 92.701% kept T HA ILE 9 - HB ILE 79 3.84 +/- 0.21 19.706% * 24.2881% (0.52 3.39 9.44) = 7.299% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1251 (5.53, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 5.38, residual support = 107.0: O T HA ILE 9 - HG13 ILE 9 3.57 +/- 0.06 87.172% * 99.7342% (0.70 5.38 107.06) = 99.983% kept T HA ILE 9 - HG2 ARG+ 78 5.28 +/- 0.46 9.441% * 0.1010% (0.19 0.02 0.02) = 0.011% T HA ILE 9 - HG12 ILE 79 6.16 +/- 0.23 3.387% * 0.1648% (0.31 0.02 9.44) = 0.006% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.128, support = 5.08, residual support = 95.8: O HN ILE 9 - HA ILE 9 2.91 +/- 0.00 88.357% * 50.1625% (0.12 5.27 107.06) = 88.424% kept HN ILE 79 - HA ILE 9 4.09 +/- 0.12 11.643% * 49.8375% (0.18 3.63 9.44) = 11.576% kept Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1253 (9.46, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.784, support = 6.03, residual support = 48.0: O HN THR 10 - HA ILE 9 2.18 +/- 0.01 99.997% * 99.8968% (0.78 6.03 48.00) = 100.000% kept HN LYS+ 58 - HA ILE 9 12.36 +/- 0.25 0.003% * 0.1032% (0.24 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1254 (8.86, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 4.67, residual support = 33.0: HN MET 18 - HB ILE 9 3.43 +/- 0.38 98.637% * 98.8464% (0.81 4.67 33.04) = 99.997% kept HN MET 18 - HB ILE 79 7.62 +/- 0.28 0.978% * 0.2438% (0.47 0.02 0.02) = 0.002% HN TYR 5 - HB ILE 79 9.78 +/- 0.22 0.214% * 0.2719% (0.52 0.02 0.02) = 0.001% HN TYR 5 - HB ILE 9 13.47 +/- 0.17 0.031% * 0.4723% (0.91 0.02 0.02) = 0.000% HN THR 62 - HB ILE 79 10.79 +/- 0.44 0.128% * 0.0605% (0.12 0.02 0.02) = 0.000% HN THR 62 - HB ILE 9 15.82 +/- 0.51 0.013% * 0.1051% (0.20 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 4.84, residual support = 107.1: O HN ILE 9 - HB ILE 9 2.49 +/- 0.06 99.064% * 99.7626% (0.31 4.84 107.06) = 99.998% kept HN ILE 9 - HB ILE 79 5.43 +/- 0.17 0.936% * 0.2374% (0.18 0.02 9.44) = 0.002% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1257 (8.68, 0.84, 59.34 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 3.74, residual support = 9.27: HN ALA 81 - QG2 ILE 9 3.56 +/- 0.25 58.819% * 54.8189% (0.49 2.39 3.40) = 64.207% kept HN ALA 81 - QG2 ILE 79 3.78 +/- 0.06 40.913% * 43.9321% (0.15 6.17 19.80) = 35.792% kept HN VAL 84 - QG2 ILE 9 10.17 +/- 0.22 0.110% * 0.2764% (0.30 0.02 0.02) = 0.001% HN VAL 84 - QG2 ILE 79 10.17 +/- 0.26 0.114% * 0.0858% (0.09 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 79 12.17 +/- 0.21 0.038% * 0.2100% (0.22 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 9 16.57 +/- 0.19 0.006% * 0.6767% (0.72 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1258 (9.17, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.111, support = 8.55, residual support = 245.9: HN ILE 79 - QG2 ILE 79 3.56 +/- 0.03 94.450% * 99.2525% (0.11 8.56 246.04) = 99.956% kept HN ILE 79 - QG2 ILE 9 5.71 +/- 0.10 5.550% * 0.7475% (0.36 0.02 9.44) = 0.044% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1259 (9.46, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 4.86, residual support = 45.9: HN THR 10 - QG2 ILE 9 2.91 +/- 0.19 83.902% * 80.2148% (0.86 5.09 48.00) = 95.550% kept HN THR 10 - QG2 ILE 79 3.87 +/- 0.19 15.944% * 19.6566% (0.27 4.02 18.16) = 4.449% HN LYS+ 58 - QG2 ILE 79 8.51 +/- 0.16 0.138% * 0.0305% (0.08 0.02 0.02) = 0.000% HN LYS+ 58 - QG2 ILE 9 12.19 +/- 0.26 0.016% * 0.0981% (0.27 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 0.02, residual support = 9.44: HN ILE 79 - HG12 ILE 9 6.31 +/- 0.24 100.000% *100.0000% (0.30 0.02 9.44) = 100.000% kept Distance limit 4.53 A violated in 20 structures by 1.79 A, eliminated. Peak unassigned. Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.0984, support = 6.75, residual support = 128.9: HN ILE 79 - HG2 ARG+ 78 3.23 +/- 0.43 81.076% * 33.6844% (0.08 6.37 78.43) = 69.892% kept HN ILE 79 - HG12 ILE 79 4.25 +/- 0.04 17.838% * 65.9276% (0.13 7.64 246.04) = 30.097% kept HN ILE 79 - HG13 ILE 9 6.78 +/- 0.22 1.086% * 0.3881% (0.30 0.02 9.44) = 0.011% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.558, support = 5.12, residual support = 42.0: HN THR 10 - HG13 ILE 9 5.49 +/- 0.13 24.492% * 94.7100% (0.62 5.71 48.00) = 87.138% kept HN THR 10 - HG2 ARG+ 78 4.60 +/- 0.31 67.638% * 5.0502% (0.17 1.12 1.58) = 12.832% kept HN THR 10 - HG12 ILE 79 7.12 +/- 0.23 5.135% * 0.1475% (0.27 0.02 18.16) = 0.028% HN LYS+ 58 - HG2 ARG+ 78 8.59 +/- 0.86 2.047% * 0.0147% (0.03 0.02 0.02) = 0.001% HN LYS+ 58 - HG12 ILE 79 10.02 +/- 0.22 0.641% * 0.0239% (0.04 0.02 0.02) = 0.001% HN LYS+ 58 - HG13 ILE 9 15.51 +/- 0.29 0.047% * 0.0538% (0.10 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1264 (6.50, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.45, residual support = 7.45: QE TYR 22 - QD1 ILE 9 2.03 +/- 0.07 100.000% *100.0000% (0.98 3.45 7.45) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1265 (6.93, 0.85, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.1, residual support = 7.45: QD TYR 22 - QD1 ILE 9 4.06 +/- 0.07 98.590% * 97.1762% (1.00 1.10 7.45) = 99.976% kept QD TYR 77 - QD1 ILE 9 8.39 +/- 0.16 1.284% * 1.6770% (0.95 0.02 0.02) = 0.022% HD22 ASN 88 - QD1 ILE 9 12.45 +/- 0.73 0.126% * 1.1468% (0.65 0.02 0.02) = 0.002% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1266 (9.17, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.91, residual support = 9.44: HN ILE 79 - QD1 ILE 9 3.69 +/- 0.12 100.000% *100.0000% (0.41 2.91 9.44) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1267 (9.46, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.21, residual support = 48.0: HN THR 10 - QD1 ILE 9 3.64 +/- 0.08 99.873% * 99.9378% (0.84 5.21 48.00) = 100.000% kept HN LYS+ 58 - QD1 ILE 9 11.10 +/- 0.23 0.127% * 0.0622% (0.14 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1268 (8.91, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 0.335, residual support = 0.65: HN LEU 7 - QD1 ILE 9 4.72 +/- 0.07 99.481% * 92.0777% (0.69 0.34 0.65) = 99.955% kept HN VAL 43 - QD1 ILE 9 11.40 +/- 0.38 0.519% * 7.9223% (0.99 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1269 (8.74, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.84, residual support = 25.7: HN LYS+ 20 - QD1 ILE 9 3.77 +/- 0.13 98.148% * 99.4763% (0.98 3.84 25.75) = 99.990% kept HN LYS+ 32 - QD1 ILE 9 7.35 +/- 0.14 1.852% * 0.5237% (0.99 0.02 0.02) = 0.010% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 1.48, residual support = 7.45: QE TYR 22 - HG12 ILE 9 4.21 +/- 0.16 100.000% *100.0000% (0.72 1.48 7.45) = 100.000% kept Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.721, support = 1.5, residual support = 7.43: QE TYR 22 - HG13 ILE 9 4.14 +/- 0.13 64.235% * 99.0529% (0.72 1.50 7.45) = 99.674% kept QE TYR 22 - HG12 ILE 79 4.63 +/- 0.38 34.901% * 0.5872% (0.32 0.02 0.38) = 0.321% QE TYR 22 - HG2 ARG+ 78 8.61 +/- 0.57 0.864% * 0.3599% (0.20 0.02 0.02) = 0.005% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1272 (4.57, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0946, support = 3.17, residual support = 43.8: O T HB THR 10 - QG2 THR 10 2.15 +/- 0.01 100.000% * 98.3405% (0.09 3.17 43.81) = 100.000% kept HA ASP- 105 - QG2 THR 10 30.86 +/- 6.21 0.000% * 0.6708% (0.10 0.02 0.02) = 0.000% T HA TYR 100 - QG2 THR 10 24.74 +/- 2.56 0.000% * 0.3179% (0.05 0.02 0.02) = 0.000% HA ASP- 112 - QG2 THR 10 41.36 +/-10.70 0.000% * 0.6708% (0.10 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1273 (4.83, 1.02, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.138, support = 3.62, residual support = 41.6: O T HA THR 10 - QG2 THR 10 2.77 +/- 0.09 92.830% * 45.4845% (0.13 3.67 43.81) = 93.108% kept HA ASN 12 - QG2 THR 10 4.43 +/- 0.10 5.759% * 54.2406% (0.19 3.01 12.19) = 6.888% kept T HA ILE 79 - QG2 THR 10 5.86 +/- 0.34 1.156% * 0.1231% (0.07 0.02 18.16) = 0.003% HA GLN 49 - QG2 THR 10 7.56 +/- 0.28 0.239% * 0.0804% (0.04 0.02 0.02) = 0.000% HA ASP- 54 - QG2 THR 10 11.81 +/- 0.31 0.016% * 0.0714% (0.04 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1274 (4.84, 4.55, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 2.31, residual support = 43.8: O T HA THR 10 - HB THR 10 2.97 +/- 0.04 97.258% * 97.9636% (0.99 2.31 43.81) = 99.981% kept HA ILE 79 - HB THR 10 5.53 +/- 0.17 2.371% * 0.6538% (0.76 0.02 18.16) = 0.016% HA ASN 12 - HB THR 10 7.61 +/- 0.06 0.344% * 0.6850% (0.80 0.02 12.19) = 0.002% HA ASP- 54 - HB THR 10 13.66 +/- 0.35 0.010% * 0.4843% (0.57 0.02 0.02) = 0.000% HA ASP- 83 - HB THR 10 12.61 +/- 0.28 0.017% * 0.2133% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.12, 1.02, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.101, support = 0.02, residual support = 0.02: HB2 PHE 16 - QG2 THR 10 8.11 +/- 0.28 89.261% * 27.6878% (0.07 0.02 0.02) = 76.091% kept T HA VAL 73 - QG2 THR 10 11.60 +/- 0.27 10.739% * 72.3122% (0.19 0.02 0.02) = 23.909% kept Distance limit 4.35 A violated in 20 structures by 3.61 A, eliminated. Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.583, support = 2.03, residual support = 10.6: QG2 VAL 38 - HB THR 11 3.85 +/- 0.34 23.315% * 21.8305% (0.72 1.33 2.06) = 50.403% kept T QG1 VAL 39 - HB THR 11 2.93 +/- 1.14 73.543% * 3.7138% (0.30 0.55 5.15) = 27.046% kept QG2 THR 10 - HB THR 11 5.41 +/- 0.09 3.089% * 73.7232% (0.61 5.35 36.43) = 22.550% kept QD1 LEU 7 - HB THR 11 11.89 +/- 0.38 0.025% * 0.1233% (0.27 0.02 0.02) = 0.000% QG1 VAL 73 - HB THR 11 12.93 +/- 0.20 0.016% * 0.1350% (0.30 0.02 0.02) = 0.000% QD1 LEU 50 - HB THR 11 13.88 +/- 0.12 0.010% * 0.0650% (0.14 0.02 0.02) = 0.000% QG1 VAL 97 - HB THR 11 18.31 +/- 2.16 0.002% * 0.1350% (0.30 0.02 0.02) = 0.000% QG1 VAL 114 - HB THR 11 42.43 +/-10.65 0.000% * 0.2743% (0.61 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.90, 1.10, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.832, support = 2.51, residual support = 2.85: QG2 VAL 38 - QG2 THR 11 2.06 +/- 0.24 73.810% * 48.8663% (0.90 2.27 2.06) = 74.190% kept QG1 VAL 39 - QG2 THR 11 2.97 +/- 0.98 25.279% * 49.6250% (0.65 3.20 5.15) = 25.803% kept QG2 THR 10 - QG2 THR 11 4.27 +/- 0.05 0.875% * 0.4088% (0.85 0.02 36.43) = 0.007% QD1 LEU 37 - QG2 THR 11 7.88 +/- 0.32 0.022% * 0.0948% (0.20 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 11 10.44 +/- 0.25 0.004% * 0.3099% (0.65 0.02 0.02) = 0.000% T QD1 LEU 7 - QG2 THR 11 8.95 +/- 0.28 0.010% * 0.0948% (0.20 0.02 0.02) = 0.000% QG1 VAL 97 - QG2 THR 11 15.97 +/- 1.82 0.000% * 0.3099% (0.65 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 11 35.02 +/- 9.29 0.000% * 0.2906% (0.61 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1278 (3.86, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 1.57, residual support = 5.15: HA VAL 39 - QG2 THR 11 3.28 +/- 0.25 98.612% * 92.1203% (0.84 1.58 5.15) = 99.983% kept HB THR 41 - QG2 THR 11 7.36 +/- 0.30 0.832% * 1.2559% (0.90 0.02 0.02) = 0.012% HD2 PRO 17 - QG2 THR 11 8.19 +/- 0.14 0.444% * 0.9059% (0.65 0.02 0.02) = 0.004% HB3 SER 45 - QG2 THR 11 11.55 +/- 0.56 0.058% * 0.6278% (0.45 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 11 14.37 +/- 0.49 0.016% * 1.2559% (0.90 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 THR 11 14.37 +/- 0.20 0.015% * 0.5256% (0.38 0.02 0.02) = 0.000% T HA LEU 68 - QG2 THR 11 14.87 +/- 0.22 0.013% * 0.6278% (0.45 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 11 20.77 +/- 4.81 0.006% * 0.7928% (0.57 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 11 18.72 +/- 0.34 0.003% * 0.7928% (0.57 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 11 30.99 +/- 8.37 0.001% * 0.9059% (0.65 0.02 0.02) = 0.000% QB SER 113 - QG2 THR 11 34.93 +/- 9.91 0.001% * 0.1895% (0.14 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1279 (4.50, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 3.41, residual support = 38.8: O T HB THR 11 - QG2 THR 11 2.17 +/- 0.01 99.233% * 96.2862% (0.90 3.41 38.80) = 99.996% kept T HA THR 14 - QG2 THR 11 5.35 +/- 0.32 0.487% * 0.5948% (0.95 0.02 20.63) = 0.003% HA ALA 13 - QG2 THR 11 5.96 +/- 0.09 0.231% * 0.2145% (0.34 0.02 14.95) = 0.001% T HA THR 41 - QG2 THR 11 8.94 +/- 0.20 0.020% * 0.3061% (0.49 0.02 0.02) = 0.000% T HA LYS+ 20 - QG2 THR 11 9.08 +/- 0.10 0.018% * 0.1101% (0.18 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 11 12.83 +/- 0.67 0.002% * 0.5035% (0.80 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 11 13.14 +/- 0.63 0.002% * 0.4068% (0.65 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 11 14.81 +/- 0.62 0.001% * 0.6163% (0.98 0.02 0.02) = 0.000% HA SER 45 - QG2 THR 11 11.72 +/- 0.24 0.004% * 0.0970% (0.15 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 11 18.92 +/- 1.34 0.000% * 0.6288% (1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 11 15.81 +/- 0.14 0.001% * 0.2360% (0.38 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1280 (4.79, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HA GLN 49 - QG2 THR 11 9.99 +/- 0.18 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 5.79 A, eliminated. Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 14 chemical-shift based assignments, quality = 0.682, support = 1.43, residual support = 2.55: T HB ILE 9 - QG2 THR 11 4.00 +/- 0.15 48.616% * 49.7493% (0.49 1.91 3.27) = 55.167% kept T QB MET 18 - QG2 THR 11 4.02 +/- 0.07 47.153% * 41.6082% (0.92 0.84 1.65) = 44.751% kept T HB ILE 79 - QG2 THR 11 7.10 +/- 0.18 1.556% * 1.0615% (0.99 0.02 0.02) = 0.038% HG3 MET 46 - QG2 THR 11 6.99 +/- 0.41 1.804% * 0.7777% (0.73 0.02 0.02) = 0.032% HB3 LYS+ 34 - QG2 THR 11 8.88 +/- 0.34 0.412% * 0.6928% (0.65 0.02 0.02) = 0.007% HG3 GLN 49 - QG2 THR 11 10.58 +/- 0.29 0.145% * 0.5634% (0.53 0.02 0.02) = 0.002% HG3 GLU- 60 - QG2 THR 11 11.88 +/- 0.55 0.074% * 0.9604% (0.90 0.02 0.02) = 0.002% HB2 GLU- 19 - QG2 THR 11 10.10 +/- 0.11 0.187% * 0.2670% (0.25 0.02 0.02) = 0.001% QB LYS+ 99 - QG2 THR 11 18.28 +/- 2.57 0.008% * 1.0615% (0.99 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 11 17.63 +/- 1.42 0.007% * 0.7777% (0.73 0.02 0.02) = 0.000% HB3 MET 26 - QG2 THR 11 13.93 +/- 0.33 0.027% * 0.1876% (0.18 0.02 0.02) = 0.000% HB VAL 97 - QG2 THR 11 18.86 +/- 2.18 0.006% * 0.8575% (0.80 0.02 0.02) = 0.000% QG MET 102 - QG2 THR 11 21.58 +/- 4.26 0.004% * 0.4019% (0.38 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 11 41.22 +/-11.10 0.000% * 1.0335% (0.97 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1282 (8.35, 1.02, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.194, support = 5.98, residual support = 36.4: HN THR 11 - QG2 THR 10 3.39 +/- 0.12 98.510% * 98.2498% (0.19 5.98 36.43) = 99.998% kept HN ASP- 83 - QG2 THR 10 8.17 +/- 0.16 0.525% * 0.1730% (0.10 0.02 0.02) = 0.001% HN LEU 50 - QG2 THR 10 7.89 +/- 0.27 0.662% * 0.0507% (0.03 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 10 11.19 +/- 0.44 0.080% * 0.2852% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 9.49 +/- 0.32 0.215% * 0.0445% (0.03 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 20.83 +/- 0.21 0.002% * 0.2513% (0.15 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 10 18.17 +/- 0.19 0.004% * 0.1015% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 30.01 +/- 6.31 0.001% * 0.2852% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 25.14 +/- 2.86 0.001% * 0.1730% (0.10 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 10 28.46 +/- 5.28 0.001% * 0.2127% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 41.07 +/-10.64 0.000% * 0.1730% (0.10 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1283 (9.46, 1.02, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 5.89, residual support = 43.8: HN THR 10 - QG2 THR 10 3.47 +/- 0.15 99.560% * 99.8841% (0.19 5.89 43.81) = 99.999% kept HN LYS+ 58 - QG2 THR 10 8.59 +/- 0.28 0.440% * 0.1159% (0.07 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1284 (7.35, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.183, support = 0.0191, residual support = 8.39: HD22 ASN 12 - QG2 THR 10 6.48 +/- 0.94 66.810% * 31.1300% (0.19 0.02 12.19) = 68.754% kept QE PHE 16 - QG2 THR 10 7.71 +/- 0.20 26.278% * 30.7860% (0.19 0.02 0.02) = 26.743% kept HN VAL 38 - QG2 THR 10 10.67 +/- 0.28 3.918% * 24.0028% (0.15 0.02 0.02) = 3.109% HN THR 41 - QG2 THR 10 11.13 +/- 0.23 2.995% * 14.0812% (0.09 0.02 0.02) = 1.394% Distance limit 4.97 A violated in 16 structures by 1.13 A, eliminated. Peak unassigned. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.925, support = 5.37, residual support = 38.8: O HN THR 11 - HA THR 11 2.94 +/- 0.00 97.999% * 98.0559% (0.92 5.37 38.80) = 99.996% kept HN ASP- 83 - HA THR 11 5.71 +/- 0.22 1.904% * 0.1922% (0.49 0.02 0.02) = 0.004% HN ASN 88 - HA THR 11 10.16 +/- 0.40 0.060% * 0.3168% (0.80 0.02 0.02) = 0.000% HN LEU 50 - HA THR 11 11.35 +/- 0.15 0.030% * 0.0564% (0.14 0.02 0.02) = 0.000% HN GLN 56 - HA THR 11 15.63 +/- 0.39 0.004% * 0.0494% (0.13 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 11 32.43 +/- 7.91 0.000% * 0.3168% (0.80 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 11 25.85 +/- 0.24 0.000% * 0.2791% (0.71 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 11 30.57 +/- 6.70 0.000% * 0.2363% (0.60 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 11 26.79 +/- 3.71 0.000% * 0.1922% (0.49 0.02 0.02) = 0.000% HN VAL 4 - HA THR 11 23.02 +/- 0.19 0.000% * 0.1127% (0.29 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 11 46.45 +/-12.28 0.000% * 0.1922% (0.49 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1286 (8.49, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 5.82, residual support = 40.6: O HN ASN 12 - HA THR 11 2.23 +/- 0.09 99.988% * 99.2487% (0.89 5.82 40.56) = 100.000% kept HN GLU- 60 - HA THR 11 14.19 +/- 0.45 0.002% * 0.3506% (0.92 0.02 0.02) = 0.000% HN GLU- 89 - HA THR 11 10.52 +/- 0.46 0.010% * 0.0479% (0.13 0.02 0.02) = 0.000% HN LEU 68 - HA THR 11 19.38 +/- 0.21 0.000% * 0.3529% (0.92 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1287 (8.67, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.38, support = 5.76, residual support = 26.4: HN ALA 81 - HA THR 11 3.30 +/- 0.21 99.721% * 98.8745% (0.38 5.76 26.41) = 99.999% kept HN VAL 84 - HA THR 11 9.32 +/- 0.26 0.206% * 0.4062% (0.45 0.02 0.02) = 0.001% HN THR 85 - HA THR 11 11.15 +/- 0.38 0.072% * 0.1461% (0.16 0.02 0.02) = 0.000% HN SER 67 - HA THR 11 22.21 +/- 0.26 0.001% * 0.5732% (0.64 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1288 (8.50, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 6.06, residual support = 40.6: HN ASN 12 - HB THR 11 3.40 +/- 0.20 99.986% * 99.4159% (0.72 6.06 40.56) = 100.000% kept HN GLU- 60 - HB THR 11 15.65 +/- 0.51 0.011% * 0.2872% (0.63 0.02 0.02) = 0.000% HN LEU 68 - HB THR 11 19.65 +/- 0.24 0.003% * 0.2969% (0.65 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1289 (7.32, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.98, residual support = 20.6: HN THR 14 - QG2 THR 11 3.65 +/- 0.19 89.790% * 99.5364% (0.98 4.98 20.63) = 99.977% kept HN VAL 38 - QG2 THR 11 5.57 +/- 0.21 7.462% * 0.1676% (0.41 0.02 2.06) = 0.014% HN THR 41 - QG2 THR 11 6.59 +/- 0.20 2.748% * 0.2960% (0.73 0.02 0.02) = 0.009% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1290 (5.63, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.31, residual support = 9.35: HA HIS 80 - QG2 THR 11 4.67 +/- 0.11 100.000% *100.0000% (0.98 2.31 9.35) = 100.000% kept Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1291 (8.35, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.21, residual support = 38.8: HN THR 11 - QG2 THR 11 1.94 +/- 0.06 99.878% * 97.5346% (1.00 4.21 38.80) = 100.000% kept HN ASP- 83 - QG2 THR 11 6.12 +/- 0.38 0.113% * 0.2437% (0.53 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 11 10.42 +/- 0.28 0.004% * 0.4018% (0.87 0.02 0.02) = 0.000% HN LEU 50 - QG2 THR 11 10.91 +/- 0.18 0.003% * 0.0715% (0.15 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 11 14.41 +/- 0.30 0.001% * 0.0627% (0.14 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 11 25.83 +/- 6.75 0.000% * 0.4018% (0.87 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 11 20.43 +/- 0.20 0.000% * 0.3540% (0.76 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 11 24.43 +/- 5.69 0.000% * 0.2996% (0.65 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 11 18.03 +/- 0.15 0.000% * 0.1430% (0.31 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 11 21.88 +/- 2.95 0.000% * 0.2437% (0.53 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 11 36.98 +/-10.55 0.000% * 0.2437% (0.53 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1292 (8.50, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 0.02, residual support = 40.5: HN ASN 12 - QG2 THR 11 4.40 +/- 0.09 99.849% * 35.9711% (0.99 0.02 40.56) = 99.866% kept HN GLU- 60 - QG2 THR 11 13.87 +/- 0.41 0.105% * 31.4809% (0.87 0.02 0.02) = 0.092% HN LEU 68 - QG2 THR 11 15.85 +/- 0.21 0.047% * 32.5480% (0.90 0.02 0.02) = 0.042% Distance limit 4.29 A violated in 18 structures by 0.13 A, eliminated. Peak unassigned. Peak 1293 (8.67, 1.10, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.98, residual support = 26.4: HN ALA 81 - QG2 THR 11 3.37 +/- 0.18 99.587% * 98.6993% (0.41 4.98 26.41) = 99.998% kept HN VAL 84 - QG2 THR 11 8.96 +/- 0.22 0.289% * 0.4694% (0.49 0.02 0.02) = 0.001% HN THR 85 - QG2 THR 11 10.38 +/- 0.35 0.121% * 0.1689% (0.18 0.02 0.02) = 0.000% HN SER 67 - QG2 THR 11 18.58 +/- 0.22 0.004% * 0.6624% (0.69 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 5.0, residual support = 158.9: O T HB2 ASN 12 - HB3 ASN 12 1.75 +/- 0.00 99.986% * 98.7713% (0.89 5.00 158.90) = 100.000% kept HD2 ARG+ 47 - HB3 ASN 12 8.22 +/- 1.04 0.013% * 0.3847% (0.86 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 ASN 12 12.15 +/- 0.95 0.001% * 0.3907% (0.88 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 ASN 12 20.22 +/- 0.47 0.000% * 0.2895% (0.65 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 ASN 12 38.69 +/-10.13 0.000% * 0.1639% (0.37 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1295 (2.82, 3.08, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 5.0, residual support = 158.9: O T HB3 ASN 12 - HB2 ASN 12 1.75 +/- 0.00 100.000% * 99.9368% (0.88 5.00 158.90) = 100.000% kept T HB3 ASN 12 - HB2 TYR 107 38.69 +/-10.13 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1296 (0.68, 3.08, 38.31 ppm): 16 chemical-shift based assignments, quality = 0.396, support = 0.0197, residual support = 45.6: QG1 VAL 82 - HB2 ASN 12 5.20 +/- 0.22 71.618% * 21.6236% (0.43 0.02 53.05) = 82.241% kept QG2 THR 10 - HB2 ASN 12 6.20 +/- 0.18 25.468% * 12.0892% (0.24 0.02 12.19) = 16.350% kept QD1 ILE 48 - HB2 ASN 12 10.34 +/- 0.29 1.211% * 11.0773% (0.22 0.02 0.02) = 0.713% QD1 LEU 57 - HB2 ASN 12 11.06 +/- 0.96 0.904% * 6.0122% (0.12 0.02 0.02) = 0.289% QD1 LEU 31 - HB2 ASN 12 13.13 +/- 0.42 0.284% * 16.6729% (0.33 0.02 0.02) = 0.251% QD1 ILE 79 - HB2 ASN 12 12.52 +/- 0.19 0.375% * 6.0122% (0.12 0.02 0.02) = 0.120% QG2 VAL 73 - HB2 ASN 12 16.23 +/- 0.22 0.079% * 6.8544% (0.14 0.02 0.02) = 0.029% QG2 VAL 4 - HB2 ASN 12 23.52 +/- 0.20 0.009% * 6.0122% (0.12 0.02 0.02) = 0.003% QG1 VAL 82 - HB2 TYR 107 30.84 +/- 7.23 0.006% * 3.4171% (0.07 0.02 0.02) = 0.001% QG2 VAL 4 - HB2 TYR 107 30.91 +/- 7.27 0.022% * 0.9501% (0.02 0.02 0.02) = 0.001% QD1 LEU 31 - HB2 TYR 107 28.62 +/- 5.97 0.007% * 2.6347% (0.05 0.02 0.02) = 0.001% QD1 ILE 48 - HB2 TYR 107 28.24 +/- 6.10 0.008% * 1.7505% (0.04 0.02 0.02) = 0.001% QG2 THR 10 - HB2 TYR 107 33.63 +/- 7.89 0.003% * 1.9104% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 TYR 107 32.15 +/- 5.98 0.003% * 1.0832% (0.02 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 TYR 107 31.71 +/- 6.07 0.003% * 0.9501% (0.02 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 TYR 107 37.81 +/- 5.95 0.001% * 0.9501% (0.02 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 17 structures by 0.33 A, eliminated. Peak unassigned. Peak 1297 (0.68, 2.82, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.42, support = 2.92, residual support = 49.6: T QG1 VAL 82 - HB3 ASN 12 3.92 +/- 0.17 87.099% * 58.7915% (0.44 2.86 53.05) = 91.613% kept QG2 THR 10 - HB3 ASN 12 5.61 +/- 0.54 11.653% * 40.2090% (0.24 3.50 12.19) = 8.383% kept QD1 ILE 48 - HB3 ASN 12 9.04 +/- 0.42 0.627% * 0.2103% (0.22 0.02 0.02) = 0.002% QD1 LEU 31 - HB3 ASN 12 11.87 +/- 0.44 0.120% * 0.3166% (0.34 0.02 0.02) = 0.001% QD1 LEU 57 - HB3 ASN 12 10.41 +/- 1.31 0.316% * 0.1142% (0.12 0.02 0.02) = 0.001% QD1 ILE 79 - HB3 ASN 12 11.36 +/- 0.51 0.155% * 0.1142% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ASN 12 15.11 +/- 0.47 0.028% * 0.1301% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 ASN 12 22.49 +/- 0.37 0.003% * 0.1142% (0.12 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 4.53, residual support = 158.9: O T HA ASN 12 - HB3 ASN 12 2.69 +/- 0.24 99.823% * 99.2963% (0.89 4.53 158.90) = 99.999% kept HA THR 10 - HB3 ASN 12 8.01 +/- 0.31 0.149% * 0.3361% (0.68 0.02 12.19) = 0.001% HA ILE 79 - HB3 ASN 12 12.03 +/- 0.68 0.013% * 0.1808% (0.37 0.02 0.02) = 0.000% T HA GLN 49 - HB3 ASN 12 11.74 +/- 0.65 0.015% * 0.0770% (0.16 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASN 12 20.33 +/- 0.93 0.001% * 0.1097% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1299 (4.82, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.743, support = 4.5, residual support = 158.9: O T HA ASN 12 - HB2 ASN 12 2.46 +/- 0.06 99.938% * 99.3192% (0.74 4.50 158.90) = 100.000% kept HA THR 10 - HB2 ASN 12 8.66 +/- 0.08 0.053% * 0.1985% (0.33 0.02 12.19) = 0.000% T HA GLN 49 - HB2 ASN 12 13.09 +/- 0.24 0.004% * 0.2575% (0.43 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASN 12 13.30 +/- 0.24 0.004% * 0.0716% (0.12 0.02 0.02) = 0.000% T HA ASN 12 - HB2 TYR 107 39.60 +/-10.29 0.000% * 0.0698% (0.12 0.02 0.02) = 0.000% HA THR 10 - HB2 TYR 107 38.52 +/- 9.88 0.000% * 0.0314% (0.05 0.02 0.02) = 0.000% T HA GLN 49 - HB2 TYR 107 39.65 +/- 7.00 0.000% * 0.0407% (0.07 0.02 0.02) = 0.000% HA ILE 79 - HB2 TYR 107 38.75 +/- 7.85 0.000% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1300 (7.32, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.474, support = 3.8, residual support = 82.2: HN THR 14 - HB2 ASN 12 5.56 +/- 0.06 14.598% * 84.8123% (0.82 3.54 6.93) = 50.458% kept O HD22 ASN 12 - HB2 ASN 12 4.15 +/- 0.01 85.104% * 14.2832% (0.12 4.07 158.90) = 49.538% kept HN THR 41 - HB2 ASN 12 11.32 +/- 0.42 0.211% * 0.4332% (0.74 0.02 0.02) = 0.004% HN VAL 38 - HB2 ASN 12 13.98 +/- 0.35 0.059% * 0.2729% (0.47 0.02 0.02) = 0.001% HN THR 41 - HB2 TYR 107 29.84 +/- 9.93 0.016% * 0.0685% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HB2 TYR 107 29.52 +/- 9.49 0.010% * 0.0431% (0.07 0.02 0.02) = 0.000% HN THR 14 - HB2 TYR 107 37.48 +/-10.88 0.002% * 0.0757% (0.13 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 TYR 107 37.04 +/- 9.46 0.001% * 0.0111% (0.02 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.95, 3.08, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 5.08, residual support = 158.9: O HD21 ASN 12 - HB2 ASN 12 3.55 +/- 0.02 99.999% * 98.9529% (0.40 5.08 158.90) = 100.000% kept HN TRP 117 - HB2 TYR 107 30.82 +/- 2.54 0.000% * 0.1345% (0.14 0.02 0.02) = 0.000% HD21 ASN 12 - HB2 TYR 107 37.15 +/- 9.67 0.000% * 0.0615% (0.06 0.02 0.02) = 0.000% HN TRP 117 - HB2 ASN 12 60.54 +/-14.73 0.000% * 0.8511% (0.87 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 6.03, residual support = 158.9: O HN ASN 12 - HB2 ASN 12 3.54 +/- 0.02 99.985% * 99.3011% (0.86 6.03 158.90) = 100.000% kept HN GLU- 60 - HB2 ASN 12 15.72 +/- 0.50 0.013% * 0.2734% (0.71 0.02 0.02) = 0.000% HN LEU 68 - HB2 ASN 12 24.34 +/- 0.28 0.001% * 0.2852% (0.74 0.02 0.02) = 0.000% HN ASN 12 - HB2 TYR 107 37.56 +/- 9.83 0.001% * 0.0521% (0.14 0.02 0.02) = 0.000% HN LEU 68 - HB2 TYR 107 36.31 +/- 6.01 0.000% * 0.0451% (0.12 0.02 0.02) = 0.000% HN GLU- 60 - HB2 TYR 107 42.15 +/- 6.24 0.000% * 0.0432% (0.11 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 5.08, residual support = 158.9: O HD21 ASN 12 - HB3 ASN 12 2.45 +/- 0.12 100.000% * 99.1473% (0.40 5.08 158.90) = 100.000% kept HN TRP 117 - HB3 ASN 12 60.04 +/-14.16 0.000% * 0.8527% (0.88 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1304 (8.50, 2.82, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 6.03, residual support = 158.9: O HN ASN 12 - HB3 ASN 12 2.42 +/- 0.16 99.998% * 99.3685% (0.89 6.03 158.90) = 100.000% kept HN GLU- 60 - HB3 ASN 12 14.53 +/- 0.70 0.002% * 0.3126% (0.85 0.02 0.02) = 0.000% HN LEU 68 - HB3 ASN 12 22.86 +/- 0.54 0.000% * 0.3189% (0.86 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.305, support = 4.04, residual support = 132.0: O HD22 ASN 12 - HB3 ASN 12 3.59 +/- 0.05 92.880% * 25.1027% (0.22 4.07 158.90) = 82.291% kept HN THR 14 - HB3 ASN 12 5.57 +/- 0.17 6.784% * 73.9504% (0.68 3.91 6.93) = 17.706% kept HN THR 41 - HB3 ASN 12 10.39 +/- 0.59 0.170% * 0.4775% (0.86 0.02 0.02) = 0.003% HN VAL 38 - HB3 ASN 12 12.91 +/- 0.38 0.044% * 0.3593% (0.65 0.02 0.02) = 0.001% QE PHE 16 - HB3 ASN 12 10.87 +/- 0.34 0.123% * 0.1101% (0.20 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1306 (4.18, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 3.47, residual support = 43.9: HB THR 14 - QB ALA 13 4.13 +/- 0.09 97.073% * 96.3802% (0.81 3.47 43.87) = 99.984% kept HA LEU 37 - QB ALA 13 8.59 +/- 0.18 1.220% * 0.5967% (0.87 0.02 0.02) = 0.008% HA VAL 84 - QB ALA 13 8.82 +/- 0.32 1.052% * 0.4304% (0.62 0.02 0.02) = 0.005% HA GLU- 89 - QB ALA 13 10.96 +/- 0.39 0.290% * 0.5967% (0.87 0.02 0.02) = 0.002% HA THR 85 - QB ALA 13 10.62 +/- 0.25 0.341% * 0.4570% (0.66 0.02 0.02) = 0.002% HA1 GLY 76 - QB ALA 13 17.94 +/- 0.27 0.015% * 0.2735% (0.40 0.02 0.02) = 0.000% HA GLU- 98 - QB ALA 13 21.09 +/- 1.95 0.007% * 0.4831% (0.70 0.02 0.02) = 0.000% HA THR 2 - QB ALA 13 25.61 +/- 0.21 0.002% * 0.2497% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - QB ALA 13 49.80 +/-12.39 0.000% * 0.5327% (0.77 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1307 (3.85, 1.42, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.545, support = 0.749, residual support = 3.55: HA VAL 39 - QB ALA 13 3.59 +/- 0.11 94.161% * 80.5983% (0.55 0.75 3.55) = 99.813% kept HB THR 41 - QB ALA 13 5.79 +/- 0.23 5.506% * 2.4558% (0.62 0.02 0.02) = 0.178% HD2 PRO 17 - QB ALA 13 10.63 +/- 0.12 0.142% * 3.4046% (0.87 0.02 0.02) = 0.006% HB3 SER 45 - QB ALA 13 10.65 +/- 0.67 0.151% * 0.8452% (0.21 0.02 0.02) = 0.002% QB SER 103 - QB ALA 13 21.00 +/- 5.45 0.011% * 3.1709% (0.81 0.02 0.02) = 0.000% QB SER 95 - QB ALA 13 16.33 +/- 0.49 0.011% * 2.4558% (0.62 0.02 0.02) = 0.000% HA1 GLY 64 - QB ALA 13 17.19 +/- 0.22 0.008% * 2.4558% (0.62 0.02 0.02) = 0.000% HA LEU 68 - QB ALA 13 18.92 +/- 0.20 0.004% * 0.8452% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - QB ALA 13 30.90 +/- 9.17 0.002% * 1.4248% (0.36 0.02 0.02) = 0.000% QB SER 113 - QB ALA 13 34.94 +/-10.47 0.002% * 1.1717% (0.30 0.02 0.02) = 0.000% HB3 SER 67 - QB ALA 13 22.66 +/- 0.28 0.002% * 1.1717% (0.30 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1308 (0.88, 1.42, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 0.0197, residual support = 0.302: QG2 VAL 38 - QB ALA 13 4.83 +/- 0.21 82.087% * 19.0455% (0.81 0.02 0.02) = 84.769% kept QG2 THR 10 - QB ALA 13 6.55 +/- 0.07 13.611% * 18.5835% (0.79 0.02 2.07) = 13.714% kept QD2 LEU 37 - QB ALA 13 8.12 +/- 0.53 3.823% * 5.6856% (0.24 0.02 0.02) = 1.179% QD1 LEU 7 - QB ALA 13 12.80 +/- 0.31 0.245% * 17.4256% (0.74 0.02 0.02) = 0.231% QD1 LEU 50 - QB ALA 13 14.52 +/- 0.12 0.113% * 11.9964% (0.51 0.02 0.02) = 0.074% QD1 LEU 68 - QB ALA 13 14.43 +/- 0.27 0.118% * 4.5124% (0.19 0.02 0.02) = 0.029% QG1 VAL 114 - QB ALA 13 35.02 +/- 9.58 0.003% * 22.7510% (0.96 0.02 0.02) = 0.004% Distance limit 3.52 A violated in 20 structures by 1.20 A, eliminated. Peak unassigned. Peak 1309 (1.11, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 4.02, residual support = 31.6: QG2 THR 14 - QB ALA 13 3.05 +/- 0.84 75.132% * 29.8223% (0.43 3.87 43.87) = 57.632% kept QG2 THR 11 - QB ALA 13 3.75 +/- 0.08 23.994% * 68.6380% (0.91 4.22 14.95) = 42.361% kept QG2 THR 10 - QB ALA 13 6.55 +/- 0.07 0.781% * 0.3121% (0.88 0.02 2.07) = 0.006% HG3 LYS+ 20 - QB ALA 13 11.34 +/- 0.17 0.027% * 0.3407% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 32 - QB ALA 13 12.67 +/- 0.40 0.017% * 0.2627% (0.74 0.02 0.02) = 0.000% T HG3 ARG+ 78 - QB ALA 13 11.31 +/- 0.23 0.030% * 0.1173% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 20 - QB ALA 13 12.49 +/- 0.15 0.016% * 0.2224% (0.62 0.02 0.02) = 0.000% QG2 THR 2 - QB ALA 13 20.07 +/- 0.93 0.001% * 0.1673% (0.47 0.02 0.02) = 0.000% HB3 LEU 68 - QB ALA 13 18.99 +/- 0.49 0.001% * 0.1173% (0.33 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 3 structures by 0.03 A, kept. Peak 1311 (7.31, 1.42, 62.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 5.29, residual support = 43.9: HN THR 14 - QB ALA 13 2.93 +/- 0.06 97.600% * 99.7134% (0.87 5.29 43.87) = 99.996% kept HN THR 41 - QB ALA 13 5.85 +/- 0.19 1.577% * 0.1433% (0.33 0.02 0.02) = 0.002% HE1 HIS 80 - QB ALA 13 6.51 +/- 0.21 0.822% * 0.1433% (0.33 0.02 2.46) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1312 (8.41, 1.42, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.5, residual support = 23.3: O HN ALA 13 - QB ALA 13 2.09 +/- 0.11 99.999% * 98.9845% (0.81 5.50 23.35) = 100.000% kept HN SER 95 - QB ALA 13 18.51 +/- 0.62 0.000% * 0.3740% (0.84 0.02 0.02) = 0.000% HN ARG+ 110 - QB ALA 13 33.10 +/-10.52 0.000% * 0.3453% (0.77 0.02 0.02) = 0.000% HN GLU- 98 - QB ALA 13 20.72 +/- 1.93 0.000% * 0.2962% (0.66 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 3.54, residual support = 23.3: O HN ALA 13 - HA ALA 13 2.86 +/- 0.04 99.999% * 98.4329% (0.72 3.54 23.35) = 100.000% kept HN SER 95 - HA ALA 13 23.55 +/- 0.76 0.000% * 0.5772% (0.74 0.02 0.02) = 0.000% HN ARG+ 110 - HA ALA 13 41.62 +/-12.94 0.000% * 0.5328% (0.69 0.02 0.02) = 0.000% HN GLU- 98 - HA ALA 13 26.59 +/- 2.38 0.000% * 0.4571% (0.59 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1314 (7.31, 4.48, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 3.83, residual support = 43.9: O HN THR 14 - HA ALA 13 3.54 +/- 0.02 98.615% * 99.6043% (0.77 3.83 43.87) = 99.997% kept HE1 HIS 80 - HA ALA 13 7.55 +/- 0.21 1.059% * 0.1978% (0.29 0.02 2.46) = 0.002% HN THR 41 - HA ALA 13 9.18 +/- 0.21 0.326% * 0.1978% (0.29 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1315 (7.31, 4.50, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.78, residual support = 44.1: O HN THR 14 - HA THR 14 2.95 +/- 0.00 46.297% * 94.3231% (0.76 3.71 43.81) = 93.985% kept O HN THR 41 - HA THR 41 2.87 +/- 0.04 53.619% * 5.2119% (0.03 4.87 48.88) = 6.015% kept HE1 HIS 80 - HA THR 14 9.05 +/- 0.12 0.055% * 0.1936% (0.29 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 11.53 +/- 0.33 0.013% * 0.1936% (0.29 0.02 0.02) = 0.000% HN THR 14 - HA THR 41 12.03 +/- 0.24 0.010% * 0.0563% (0.08 0.02 0.02) = 0.000% HE1 HIS 80 - HA THR 41 13.33 +/- 0.35 0.005% * 0.0214% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1316 (7.70, 4.50, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.0527, support = 3.44, residual support = 33.1: O HN THR 42 - HA THR 41 3.02 +/- 0.07 99.963% * 84.7065% (0.05 3.44 33.09) = 100.000% kept HN THR 42 - HA THR 14 15.17 +/- 0.30 0.006% * 4.4544% (0.48 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 41 11.83 +/- 0.19 0.028% * 0.2169% (0.02 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 14 18.53 +/- 0.32 0.002% * 1.9619% (0.21 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 24.16 +/- 0.30 0.000% * 7.7982% (0.84 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.78 +/- 0.27 0.000% * 0.8622% (0.09 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1317 (8.43, 4.50, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.443, support = 3.85, residual support = 19.0: O HN ASP- 15 - HA THR 14 2.38 +/- 0.01 98.849% * 97.9000% (0.44 3.85 18.98) = 99.991% kept HN ALA 13 - HA THR 14 5.04 +/- 0.15 1.134% * 0.7396% (0.64 0.02 43.87) = 0.009% HN ALA 13 - HA THR 41 10.33 +/- 0.28 0.015% * 0.0818% (0.07 0.02 0.02) = 0.000% HN ASP- 15 - HA THR 41 15.98 +/- 0.31 0.001% * 0.0563% (0.05 0.02 0.02) = 0.000% HN SER 95 - HA THR 41 17.47 +/- 1.14 0.001% * 0.0777% (0.07 0.02 0.02) = 0.000% HN SER 95 - HA THR 14 26.13 +/- 0.79 0.000% * 0.7028% (0.61 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 14 27.02 +/- 0.29 0.000% * 0.3979% (0.35 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 41 25.25 +/- 0.27 0.000% * 0.0440% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1318 (7.31, 4.17, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.67, residual support = 43.8: O HN THR 14 - HB THR 14 3.26 +/- 0.44 99.714% * 99.6754% (0.89 4.67 43.81) = 100.000% kept HE1 HIS 80 - HB THR 14 9.21 +/- 0.88 0.196% * 0.1623% (0.34 0.02 0.02) = 0.000% HN THR 41 - HB THR 14 10.71 +/- 0.48 0.089% * 0.1623% (0.34 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1319 (7.62, 4.17, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 3.46, residual support = 21.2: HN PHE 16 - HB THR 14 3.82 +/- 0.19 99.691% * 98.1382% (0.72 3.46 21.21) = 99.998% kept HD21 ASN 88 - HB THR 14 10.42 +/- 0.53 0.297% * 0.7655% (0.97 0.02 0.02) = 0.002% HN TYR 77 - HB THR 14 18.93 +/- 0.77 0.008% * 0.5052% (0.64 0.02 0.02) = 0.000% HN ASP- 75 - HB THR 14 22.98 +/- 0.78 0.002% * 0.3501% (0.44 0.02 0.02) = 0.000% HE21 GLN 56 - HB THR 14 24.07 +/- 1.09 0.002% * 0.2410% (0.31 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1320 (8.43, 4.17, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.561, support = 3.86, residual support = 23.2: HN ASP- 15 - HB THR 14 3.57 +/- 0.23 87.773% * 40.6927% (0.52 3.86 18.98) = 83.233% kept HN ALA 13 - HB THR 14 5.33 +/- 0.54 12.226% * 58.8517% (0.76 3.84 43.87) = 16.767% kept HN SER 95 - HB THR 14 25.25 +/- 0.91 0.001% * 0.2909% (0.72 0.02 0.02) = 0.000% HN LYS+ 69 - HB THR 14 25.36 +/- 0.78 0.001% * 0.1647% (0.41 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1321 (7.32, 1.12, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 4.65, residual support = 43.8: HN THR 14 - QG2 THR 14 2.11 +/- 0.64 99.628% * 98.7363% (0.98 4.65 43.81) = 100.000% kept HE1 HIS 80 - QG2 THR 14 6.39 +/- 0.52 0.240% * 0.0847% (0.20 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 14 8.27 +/- 0.82 0.045% * 0.2253% (0.52 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 14 7.74 +/- 0.59 0.084% * 0.1068% (0.25 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 2 17.68 +/- 1.22 0.001% * 0.1075% (0.25 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 2 23.29 +/- 1.11 0.000% * 0.4273% (0.99 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 2 22.07 +/- 1.04 0.000% * 0.2268% (0.52 0.02 0.02) = 0.000% HE1 HIS 80 - QG2 THR 2 22.78 +/- 0.80 0.000% * 0.0853% (0.20 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.44, 1.12, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.68, support = 4.4, residual support = 28.9: HN ASP- 15 - QG2 THR 14 3.80 +/- 0.76 32.380% * 74.8412% (0.86 5.07 18.98) = 60.204% kept HN ALA 13 - QG2 THR 14 3.60 +/- 0.80 67.441% * 23.7523% (0.41 3.39 43.87) = 39.795% kept HN LYS+ 69 - QG2 THR 2 9.22 +/- 0.35 0.141% * 0.2619% (0.76 0.02 0.02) = 0.001% HN GLU- 89 - QG2 THR 14 12.02 +/- 0.75 0.033% * 0.0946% (0.28 0.02 0.02) = 0.000% HN LYS+ 69 - QG2 THR 14 19.74 +/- 0.39 0.001% * 0.2602% (0.76 0.02 0.02) = 0.000% HN SER 95 - QG2 THR 14 19.71 +/- 1.12 0.002% * 0.1278% (0.37 0.02 0.02) = 0.000% HN SER 95 - QG2 THR 2 20.98 +/- 0.57 0.001% * 0.1286% (0.37 0.02 0.02) = 0.000% HN ASP- 15 - QG2 THR 2 24.54 +/- 1.22 0.000% * 0.2973% (0.87 0.02 0.02) = 0.000% HN ALA 13 - QG2 THR 2 23.53 +/- 1.04 0.001% * 0.1409% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QG2 THR 2 27.86 +/- 0.84 0.000% * 0.0953% (0.28 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1323 (4.65, 2.48, 41.22 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 2.33, residual support = 13.8: O T HA ASP- 15 - QB ASP- 15 2.43 +/- 0.05 99.836% * 92.7771% (0.80 2.33 13.83) = 99.998% kept HA PRO 17 - QB ASP- 15 7.40 +/- 0.17 0.128% * 0.9191% (0.92 0.02 0.02) = 0.001% T HA ARG+ 47 - HB3 ASP- 90 9.84 +/- 1.13 0.030% * 0.7440% (0.75 0.02 0.02) = 0.000% HA LEU 61 - HB3 ASP- 90 15.77 +/- 1.68 0.002% * 0.6173% (0.62 0.02 0.02) = 0.000% T HA ARG+ 47 - QB ASP- 15 16.94 +/- 0.31 0.001% * 0.9609% (0.96 0.02 0.02) = 0.000% HA THR 42 - HB3 ASP- 90 15.68 +/- 1.88 0.002% * 0.1922% (0.19 0.02 0.02) = 0.000% T HA ASP- 15 - HB3 ASP- 90 19.24 +/- 0.70 0.000% * 0.6173% (0.62 0.02 0.02) = 0.000% HA PRO 17 - HB3 ASP- 90 21.44 +/- 1.13 0.000% * 0.7117% (0.71 0.02 0.02) = 0.000% HA LEU 61 - QB ASP- 15 21.89 +/- 0.49 0.000% * 0.7973% (0.80 0.02 0.02) = 0.000% HA THR 42 - QB ASP- 15 18.72 +/- 0.30 0.000% * 0.2483% (0.25 0.02 0.02) = 0.000% HA SER 67 - HB3 ASP- 90 24.93 +/- 1.20 0.000% * 0.6173% (0.62 0.02 0.02) = 0.000% HA SER 67 - QB ASP- 15 26.24 +/- 0.28 0.000% * 0.7973% (0.80 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1324 (2.48, 4.63, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.33, residual support = 13.8: O T QB ASP- 15 - HA ASP- 15 2.43 +/- 0.05 99.953% * 97.1345% (0.92 2.33 13.83) = 100.000% kept T HB3 ASP- 90 - HA ARG+ 47 9.84 +/- 1.13 0.030% * 0.2614% (0.29 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ARG+ 47 10.99 +/- 0.67 0.013% * 0.1058% (0.12 0.02 0.02) = 0.000% T QB ASP- 15 - HA ARG+ 47 16.94 +/- 0.31 0.001% * 0.3730% (0.41 0.02 0.02) = 0.000% T HB3 ASP- 90 - HA ASP- 15 19.24 +/- 0.70 0.000% * 0.5850% (0.65 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ARG+ 47 14.01 +/- 0.52 0.003% * 0.0847% (0.09 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 15 20.82 +/- 0.65 0.000% * 0.7113% (0.79 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ARG+ 47 22.76 +/- 0.69 0.000% * 0.3179% (0.35 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 15 23.61 +/- 0.36 0.000% * 0.1896% (0.21 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 15 24.86 +/- 0.61 0.000% * 0.2368% (0.26 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1325 (7.62, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 5.56, residual support = 51.6: HN PHE 16 - QB ASP- 15 3.33 +/- 0.22 99.747% * 98.5040% (0.92 5.56 51.56) = 99.999% kept HD21 ASN 88 - HB3 ASP- 90 9.95 +/- 0.92 0.177% * 0.2912% (0.76 0.02 1.87) = 0.001% HD21 ASN 88 - QB ASP- 15 11.47 +/- 0.37 0.065% * 0.3760% (0.98 0.02 0.02) = 0.000% HN TYR 77 - QB ASP- 15 18.54 +/- 0.39 0.004% * 0.1577% (0.41 0.02 0.02) = 0.000% HN PHE 16 - HB3 ASP- 90 21.14 +/- 0.79 0.002% * 0.2742% (0.71 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASP- 15 20.44 +/- 1.09 0.002% * 0.0592% (0.15 0.02 0.02) = 0.000% HN ASP- 75 - QB ASP- 15 22.40 +/- 0.43 0.001% * 0.0957% (0.25 0.02 0.02) = 0.000% HN TYR 77 - HB3 ASP- 90 25.00 +/- 1.99 0.001% * 0.1221% (0.32 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 ASP- 90 24.34 +/- 3.57 0.001% * 0.0458% (0.12 0.02 0.02) = 0.000% HN ASP- 75 - HB3 ASP- 90 28.25 +/- 1.96 0.000% * 0.0741% (0.19 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1326 (8.44, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 4.59, residual support = 13.8: O HN ASP- 15 - QB ASP- 15 2.35 +/- 0.05 99.068% * 97.7222% (0.72 4.59 13.83) = 99.999% kept HN GLU- 89 - HB3 ASP- 90 5.37 +/- 0.48 0.833% * 0.0795% (0.14 0.02 15.72) = 0.001% HN ALA 13 - QB ASP- 15 7.56 +/- 0.29 0.094% * 0.3317% (0.56 0.02 0.02) = 0.000% HN ALA 13 - HB3 ASP- 90 14.35 +/- 0.76 0.002% * 0.2569% (0.44 0.02 0.02) = 0.000% HN SER 95 - HB3 ASP- 90 15.65 +/- 0.66 0.001% * 0.2387% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QB ASP- 15 14.61 +/- 0.38 0.002% * 0.1026% (0.17 0.02 0.02) = 0.000% HN ASP- 15 - HB3 ASP- 90 20.51 +/- 0.64 0.000% * 0.3295% (0.56 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASP- 15 25.79 +/- 0.30 0.000% * 0.3554% (0.61 0.02 0.02) = 0.000% HN SER 95 - QB ASP- 15 26.14 +/- 0.82 0.000% * 0.3083% (0.52 0.02 0.02) = 0.000% HN LYS+ 69 - HB3 ASP- 90 26.57 +/- 1.54 0.000% * 0.2752% (0.47 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1327 (7.28, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 4.35, residual support = 51.5: QD PHE 16 - QB ASP- 15 3.84 +/- 0.21 95.716% * 97.1404% (0.89 4.35 51.56) = 99.983% kept QE PHE 91 - HB3 ASP- 90 7.83 +/- 1.38 3.451% * 0.3853% (0.77 0.02 17.86) = 0.014% HE1 HIS 80 - QB ASP- 15 9.48 +/- 0.29 0.458% * 0.3614% (0.72 0.02 0.02) = 0.002% HE1 HIS 80 - HB3 ASP- 90 12.32 +/- 1.08 0.105% * 0.2798% (0.56 0.02 0.02) = 0.000% HN MET 46 - HB3 ASP- 90 11.48 +/- 1.55 0.223% * 0.0675% (0.14 0.02 0.02) = 0.000% QE PHE 91 - QB ASP- 15 16.72 +/- 0.92 0.016% * 0.4976% (1.00 0.02 0.02) = 0.000% HN ASP- 63 - HB3 ASP- 90 16.48 +/- 1.20 0.017% * 0.3645% (0.73 0.02 0.02) = 0.000% QD PHE 16 - HB3 ASP- 90 20.74 +/- 0.67 0.004% * 0.3456% (0.69 0.02 0.02) = 0.000% HN ASP- 63 - QB ASP- 15 23.16 +/- 0.48 0.002% * 0.4708% (0.94 0.02 0.02) = 0.000% HN MET 46 - QB ASP- 15 18.60 +/- 0.34 0.008% * 0.0872% (0.17 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 156.9: T HD3 PRO 17 - HB2 PHE 16 3.51 +/- 0.06 99.992% * 99.3591% (0.93 6.06 156.89) = 100.000% kept HA LYS+ 32 - HB2 PHE 16 17.69 +/- 0.23 0.006% * 0.1825% (0.52 0.02 0.02) = 0.000% HA ALA 24 - HB2 PHE 16 23.74 +/- 0.25 0.001% * 0.3400% (0.96 0.02 0.02) = 0.000% HA2 GLY 25 - HB2 PHE 16 27.47 +/- 0.20 0.000% * 0.1183% (0.34 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 156.9: T HD2 PRO 17 - HB2 PHE 16 2.53 +/- 0.07 99.991% * 98.4445% (0.93 6.06 156.89) = 100.000% kept HA VAL 39 - HB2 PHE 16 12.47 +/- 0.33 0.007% * 0.1673% (0.48 0.02 0.02) = 0.000% HB THR 41 - HB2 PHE 16 17.49 +/- 0.35 0.001% * 0.1946% (0.56 0.02 0.02) = 0.000% HA1 GLY 64 - HB2 PHE 16 25.47 +/- 0.29 0.000% * 0.2496% (0.71 0.02 0.02) = 0.000% QB SER 95 - HB2 PHE 16 24.95 +/- 0.54 0.000% * 0.1946% (0.56 0.02 0.02) = 0.000% QB SER 103 - HB2 PHE 16 31.96 +/- 5.94 0.000% * 0.3083% (0.88 0.02 0.02) = 0.000% HB3 SER 45 - HB2 PHE 16 23.02 +/- 0.73 0.000% * 0.0602% (0.17 0.02 0.02) = 0.000% HA LEU 68 - HB2 PHE 16 23.67 +/- 0.32 0.000% * 0.0602% (0.17 0.02 0.02) = 0.000% QB SER 113 - HB2 PHE 16 44.55 +/-14.77 0.000% * 0.1290% (0.37 0.02 0.02) = 0.000% HB3 SER 67 - HB2 PHE 16 28.47 +/- 0.49 0.000% * 0.0857% (0.25 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 PHE 16 42.51 +/-11.72 0.000% * 0.1061% (0.30 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 6.38, residual support = 156.9: T HD3 PRO 17 - HB3 PHE 16 4.14 +/- 0.06 99.984% * 99.3259% (0.73 6.38 156.89) = 100.000% kept HA LYS+ 32 - HB3 PHE 16 18.45 +/- 0.23 0.013% * 0.1325% (0.31 0.02 0.02) = 0.000% HA ALA 24 - HB3 PHE 16 25.18 +/- 0.24 0.002% * 0.3371% (0.79 0.02 0.02) = 0.000% HA2 GLY 25 - HB3 PHE 16 28.88 +/- 0.18 0.001% * 0.2044% (0.48 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.858, support = 6.38, residual support = 156.9: T HD2 PRO 17 - HB3 PHE 16 3.76 +/- 0.08 99.907% * 98.5234% (0.86 6.38 156.89) = 100.000% kept HA VAL 39 - HB3 PHE 16 12.53 +/- 0.36 0.076% * 0.1588% (0.44 0.02 0.02) = 0.000% HB THR 41 - HB3 PHE 16 17.35 +/- 0.40 0.011% * 0.1847% (0.51 0.02 0.02) = 0.000% HA1 GLY 64 - HB3 PHE 16 26.33 +/- 0.27 0.001% * 0.2369% (0.66 0.02 0.02) = 0.000% QB SER 95 - HB3 PHE 16 25.57 +/- 0.55 0.001% * 0.1847% (0.51 0.02 0.02) = 0.000% QB SER 103 - HB3 PHE 16 32.36 +/- 6.09 0.000% * 0.2926% (0.81 0.02 0.02) = 0.000% HB3 SER 45 - HB3 PHE 16 22.98 +/- 0.79 0.002% * 0.0571% (0.16 0.02 0.02) = 0.000% QB SER 113 - HB3 PHE 16 44.86 +/-14.98 0.001% * 0.1225% (0.34 0.02 0.02) = 0.000% HA LEU 68 - HB3 PHE 16 24.89 +/- 0.30 0.001% * 0.0571% (0.16 0.02 0.02) = 0.000% HB3 SER 67 - HB3 PHE 16 29.77 +/- 0.47 0.000% * 0.0814% (0.23 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 PHE 16 42.91 +/-11.89 0.000% * 0.1007% (0.28 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 8.2, residual support = 156.9: O T HD3 PRO 17 - HA PHE 16 1.94 +/- 0.01 100.000% * 99.4742% (0.64 8.20 156.89) = 100.000% kept HA LYS+ 32 - HA PHE 16 17.57 +/- 0.29 0.000% * 0.1034% (0.27 0.02 0.02) = 0.000% HA ALA 24 - HA PHE 16 23.78 +/- 0.33 0.000% * 0.2629% (0.69 0.02 0.02) = 0.000% HA2 GLY 25 - HA PHE 16 27.71 +/- 0.28 0.000% * 0.1595% (0.42 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1333 (3.85, 5.01, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 8.2, residual support = 156.9: O T HD2 PRO 17 - HA PHE 16 2.57 +/- 0.03 99.991% * 98.8462% (0.75 8.20 156.89) = 100.000% kept HA VAL 39 - HA PHE 16 12.52 +/- 0.26 0.008% * 0.1241% (0.39 0.02 0.02) = 0.000% HB THR 41 - HA PHE 16 17.20 +/- 0.29 0.001% * 0.1443% (0.45 0.02 0.02) = 0.000% HA1 GLY 64 - HA PHE 16 25.04 +/- 0.34 0.000% * 0.1851% (0.58 0.02 0.02) = 0.000% QB SER 95 - HA PHE 16 24.39 +/- 0.54 0.000% * 0.1443% (0.45 0.02 0.02) = 0.000% QB SER 103 - HA PHE 16 32.45 +/- 5.93 0.000% * 0.2286% (0.71 0.02 0.02) = 0.000% HB3 SER 45 - HA PHE 16 22.39 +/- 0.66 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HA LEU 68 - HA PHE 16 23.27 +/- 0.39 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% QB SER 113 - HA PHE 16 45.77 +/-14.49 0.000% * 0.0957% (0.30 0.02 0.02) = 0.000% HB3 SER 67 - HA PHE 16 28.36 +/- 0.54 0.000% * 0.0636% (0.20 0.02 0.02) = 0.000% HA1 GLY 108 - HA PHE 16 43.68 +/-11.41 0.000% * 0.0787% (0.25 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.48, residual support = 139.6: O HN PHE 16 - HB2 PHE 16 3.63 +/- 0.06 99.974% * 99.3530% (0.88 6.48 139.65) = 100.000% kept HD21 ASN 88 - HB2 PHE 16 16.11 +/- 0.28 0.013% * 0.3388% (0.97 0.02 0.02) = 0.000% HN TYR 77 - HB2 PHE 16 17.32 +/- 0.43 0.009% * 0.1533% (0.44 0.02 0.02) = 0.000% HN ASP- 75 - HB2 PHE 16 21.32 +/- 0.47 0.002% * 0.0950% (0.27 0.02 0.02) = 0.000% HE21 GLN 56 - HB2 PHE 16 22.50 +/- 0.76 0.002% * 0.0599% (0.17 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.45, residual support = 139.6: O QD PHE 16 - HB2 PHE 16 2.57 +/- 0.01 99.992% * 99.1938% (0.88 6.45 139.65) = 100.000% kept HE1 HIS 80 - HB2 PHE 16 12.62 +/- 0.24 0.007% * 0.0763% (0.22 0.02 0.02) = 0.000% QE PHE 91 - HB2 PHE 16 19.80 +/- 0.38 0.000% * 0.2218% (0.64 0.02 0.02) = 0.000% HN MET 46 - HB2 PHE 16 21.39 +/- 0.21 0.000% * 0.2218% (0.64 0.02 0.02) = 0.000% HN ASP- 63 - HB2 PHE 16 25.23 +/- 0.35 0.000% * 0.2864% (0.82 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1336 (7.62, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.814, support = 7.18, residual support = 139.6: O HN PHE 16 - HB3 PHE 16 2.95 +/- 0.14 99.993% * 99.4160% (0.81 7.18 139.65) = 100.000% kept HD21 ASN 88 - HB3 PHE 16 15.56 +/- 0.25 0.005% * 0.3058% (0.90 0.02 0.02) = 0.000% HN TYR 77 - HB3 PHE 16 18.70 +/- 0.43 0.002% * 0.1383% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HB3 PHE 16 22.79 +/- 0.47 0.000% * 0.0858% (0.25 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 PHE 16 23.08 +/- 0.90 0.000% * 0.0540% (0.16 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1337 (7.36, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 3.68, residual support = 139.6: QE PHE 16 - HB3 PHE 16 4.43 +/- 0.00 99.820% * 99.0573% (0.79 3.68 139.65) = 99.999% kept HD22 ASN 12 - HB3 PHE 16 13.75 +/- 0.25 0.112% * 0.5189% (0.76 0.02 0.02) = 0.001% HN VAL 38 - HB3 PHE 16 15.01 +/- 0.34 0.067% * 0.2119% (0.31 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 PHE 16 29.06 +/- 0.25 0.001% * 0.2119% (0.31 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 7.03, residual support = 139.6: O QD PHE 16 - HB3 PHE 16 2.29 +/- 0.00 99.996% * 99.2223% (0.91 7.03 139.65) = 100.000% kept HE1 HIS 80 - HB3 PHE 16 12.50 +/- 0.21 0.004% * 0.1377% (0.44 0.02 0.02) = 0.000% QE PHE 91 - HB3 PHE 16 19.98 +/- 0.50 0.000% * 0.2612% (0.84 0.02 0.02) = 0.000% HN MET 46 - HB3 PHE 16 21.66 +/- 0.25 0.000% * 0.0965% (0.31 0.02 0.02) = 0.000% HN ASP- 63 - HB3 PHE 16 25.99 +/- 0.36 0.000% * 0.2823% (0.91 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1339 (8.94, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 0.02, residual support = 0.02: HN LEU 7 - HB3 PHE 16 16.23 +/- 0.25 94.179% * 48.0565% (0.44 0.02 0.02) = 93.738% kept HN SER 27 - HB3 PHE 16 25.83 +/- 0.41 5.821% * 51.9435% (0.48 0.02 0.02) = 6.262% kept Distance limit 4.65 A violated in 20 structures by 11.42 A, eliminated. Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 7.71, residual support = 139.6: O HN PHE 16 - HA PHE 16 2.93 +/- 0.01 99.990% * 99.4555% (0.71 7.71 139.65) = 100.000% kept HD21 ASN 88 - HA PHE 16 15.00 +/- 0.38 0.006% * 0.2852% (0.79 0.02 0.02) = 0.000% HN TYR 77 - HA PHE 16 16.79 +/- 0.44 0.003% * 0.1290% (0.36 0.02 0.02) = 0.000% HN ASP- 75 - HA PHE 16 21.01 +/- 0.49 0.001% * 0.0800% (0.22 0.02 0.02) = 0.000% HE21 GLN 56 - HA PHE 16 20.63 +/- 0.88 0.001% * 0.0504% (0.14 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1341 (3.59, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.06, residual support = 83.4: O T HD3 PRO 17 - HG2 PRO 17 2.91 +/- 0.00 99.997% * 99.2901% (0.80 6.06 83.38) = 100.000% kept HA LYS+ 32 - HG2 PRO 17 17.47 +/- 0.46 0.002% * 0.1396% (0.34 0.02 0.02) = 0.000% HA ALA 24 - HG2 PRO 17 20.94 +/- 0.51 0.001% * 0.3550% (0.87 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 PRO 17 25.17 +/- 0.47 0.000% * 0.2153% (0.53 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1342 (4.62, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.28, residual support = 83.4: O T HA PRO 17 - HG2 PRO 17 3.97 +/- 0.00 99.066% * 97.7120% (0.38 5.28 83.38) = 99.995% kept HA ASP- 15 - HG2 PRO 17 8.65 +/- 0.07 0.931% * 0.5193% (0.53 0.02 0.02) = 0.005% HA THR 42 - HG2 PRO 17 22.57 +/- 0.34 0.003% * 0.9783% (0.99 0.02 0.02) = 0.000% HA TRP 117 - HG2 PRO 17 60.68 +/-18.94 0.000% * 0.7904% (0.80 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1343 (5.01, 1.98, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.28, residual support = 156.9: HA PHE 16 - HG2 PRO 17 4.54 +/- 0.02 100.000% *100.0000% (0.99 6.28 156.89) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 4.72, residual support = 83.4: O HA PRO 17 - HG3 PRO 17 3.88 +/- 0.00 98.463% * 97.4500% (0.38 4.72 83.38) = 99.991% kept HA ASP- 15 - HG3 PRO 17 7.77 +/- 0.10 1.535% * 0.5788% (0.53 0.02 0.02) = 0.009% HA THR 42 - HG3 PRO 17 22.55 +/- 0.39 0.003% * 1.0903% (0.99 0.02 0.02) = 0.000% HA TRP 117 - HG3 PRO 17 61.55 +/-18.71 0.000% * 0.8809% (0.80 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1345 (5.01, 1.85, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.85, residual support = 156.9: HA PHE 16 - HG3 PRO 17 4.22 +/- 0.01 100.000% *100.0000% (0.99 5.85 156.89) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.01, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 0.0198, residual support = 0.0198: QG2 THR 10 - HG2 PRO 17 7.36 +/- 0.44 87.357% * 19.9786% (1.00 0.02 0.02) = 87.929% kept QG1 VAL 38 - HG2 PRO 17 10.48 +/- 0.51 11.157% * 19.9570% (1.00 0.02 0.02) = 11.217% kept QG1 VAL 43 - HG2 PRO 17 18.67 +/- 0.79 0.359% * 19.3027% (0.96 0.02 0.02) = 0.349% QG2 THR 41 - HG2 PRO 17 16.15 +/- 0.30 0.802% * 6.1734% (0.31 0.02 0.02) = 0.249% QG2 THR 62 - HG2 PRO 17 19.03 +/- 0.65 0.303% * 15.2856% (0.76 0.02 0.02) = 0.234% QG2 THR 106 - HG2 PRO 17 35.04 +/- 8.70 0.022% * 19.3027% (0.96 0.02 0.02) = 0.022% Distance limit 4.46 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 1347 (1.58, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.752, support = 0.0188, residual support = 0.0188: QD LYS+ 58 - HG2 PRO 17 15.97 +/- 0.90 20.230% * 14.0669% (0.98 0.02 0.02) = 30.263% kept HB3 GLN 49 - HG2 PRO 17 14.95 +/- 0.71 29.730% * 6.4341% (0.45 0.02 0.02) = 20.342% kept HB2 LEU 57 - HG2 PRO 17 17.73 +/- 0.58 10.621% * 12.4486% (0.87 0.02 0.02) = 14.061% kept T HG3 LYS+ 34 - HG2 PRO 17 18.30 +/- 0.40 8.827% * 14.2241% (0.99 0.02 0.02) = 13.353% kept HB3 LYS+ 58 - HG2 PRO 17 17.33 +/- 0.53 12.169% * 6.6496% (0.46 0.02 0.02) = 8.606% kept HG2 ARG+ 47 - HG2 PRO 17 20.13 +/- 0.55 4.967% * 13.8498% (0.96 0.02 0.02) = 7.316% kept HB3 LEU 37 - HG2 PRO 17 19.02 +/- 0.42 7.094% * 2.8401% (0.20 0.02 0.02) = 2.143% QD LYS+ 69 - HG2 PRO 17 23.27 +/- 0.69 2.121% * 8.1249% (0.57 0.02 0.02) = 1.833% QD LYS+ 66 - HG2 PRO 17 22.90 +/- 0.62 2.286% * 5.8999% (0.41 0.02 0.02) = 1.434% HB3 LYS+ 69 - HG2 PRO 17 23.85 +/- 0.74 1.792% * 2.2143% (0.15 0.02 0.02) = 0.422% QB ARG+ 115 - HG2 PRO 17 50.12 +/-15.48 0.162% * 13.2477% (0.92 0.02 0.02) = 0.228% Distance limit 4.09 A violated in 20 structures by 8.40 A, eliminated. Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 0.0193, residual support = 0.0193: T QG2 THR 10 - HG3 PRO 17 6.39 +/- 0.52 95.610% * 22.5999% (1.00 0.02 0.02) = 96.438% kept QG1 VAL 38 - HG3 PRO 17 11.01 +/- 0.55 4.030% * 18.0968% (0.80 0.02 0.02) = 3.255% QG2 THR 62 - HG3 PRO 17 18.36 +/- 0.68 0.180% * 22.4002% (0.99 0.02 0.02) = 0.180% QG1 VAL 43 - HG3 PRO 17 18.75 +/- 0.80 0.171% * 15.5242% (0.69 0.02 0.02) = 0.118% QG2 THR 106 - HG3 PRO 17 35.52 +/- 8.60 0.009% * 21.3789% (0.95 0.02 0.02) = 0.009% Distance limit 4.16 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 0.0181, residual support = 0.0181: HG LEU 35 - HA PRO 17 10.45 +/- 0.77 52.765% * 23.4559% (0.85 0.02 0.02) = 55.476% kept HB2 LEU 35 - HA PRO 17 11.38 +/- 0.88 33.333% * 23.4559% (0.85 0.02 0.02) = 35.046% kept HB3 MET 46 - HA PRO 17 15.89 +/- 0.59 4.290% * 25.3531% (0.92 0.02 0.02) = 4.875% HB2 LEU 50 - HA PRO 17 14.80 +/- 0.33 6.383% * 10.4461% (0.38 0.02 0.02) = 2.989% HG2 LYS+ 32 - HA PRO 17 17.31 +/- 0.46 2.471% * 13.3685% (0.48 0.02 0.02) = 1.481% QB GLU- 3 - HA PRO 17 21.09 +/- 0.21 0.758% * 3.9206% (0.14 0.02 0.02) = 0.133% Distance limit 3.65 A violated in 20 structures by 5.90 A, eliminated. Peak unassigned. Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.767, support = 0.0198, residual support = 72.5: O T HG2 PRO 17 - HA PRO 17 3.97 +/- 0.00 83.379% * 14.1182% (0.80 0.02 83.38) = 86.920% kept HB ILE 9 - HA PRO 17 5.29 +/- 0.34 15.856% * 10.5290% (0.60 0.02 0.14) = 12.327% kept HB2 GLU- 19 - HA PRO 17 8.95 +/- 0.06 0.639% * 14.5967% (0.83 0.02 0.02) = 0.688% HB3 LYS+ 34 - HA PRO 17 14.03 +/- 0.38 0.043% * 7.9223% (0.45 0.02 0.02) = 0.025% HG3 MET 46 - HA PRO 17 14.73 +/- 0.34 0.032% * 6.6912% (0.38 0.02 0.02) = 0.016% HB3 MET 26 - HA PRO 17 18.49 +/- 0.41 0.008% * 15.7074% (0.89 0.02 0.02) = 0.010% HB3 GLU- 36 - HA PRO 17 16.08 +/- 0.29 0.019% * 3.6236% (0.20 0.02 0.02) = 0.005% HB2 LYS+ 33 - HA PRO 17 18.85 +/- 0.47 0.007% * 6.6912% (0.38 0.02 0.02) = 0.004% HG3 GLU- 60 - HA PRO 17 17.61 +/- 0.63 0.011% * 4.0584% (0.23 0.02 0.02) = 0.003% HG3 PRO 23 - HA PRO 17 20.07 +/- 0.27 0.005% * 3.6236% (0.20 0.02 0.02) = 0.001% QG MET 102 - HA PRO 17 31.03 +/- 4.88 0.001% * 12.4385% (0.70 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.405, support = 6.38, residual support = 156.9: T HB3 PHE 16 - HD2 PRO 17 3.76 +/- 0.08 99.985% * 96.4863% (0.40 6.38 156.89) = 100.000% kept HB2 ASP- 54 - HD2 PRO 17 18.50 +/- 0.73 0.007% * 0.7287% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 PRO 17 21.98 +/- 1.06 0.003% * 0.5887% (0.79 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 PRO 17 23.27 +/- 1.32 0.002% * 0.7336% (0.98 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 PRO 17 23.18 +/- 0.41 0.002% * 0.3868% (0.52 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 PRO 17 26.44 +/- 0.55 0.001% * 0.3868% (0.52 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 PRO 17 28.09 +/- 0.50 0.001% * 0.3868% (0.52 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 PRO 17 35.37 +/- 3.56 0.000% * 0.3023% (0.40 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.06, residual support = 156.9: T HB2 PHE 16 - HD2 PRO 17 2.53 +/- 0.07 99.999% * 99.7607% (0.82 6.06 156.89) = 100.000% kept HA VAL 73 - HD2 PRO 17 19.09 +/- 0.56 0.001% * 0.2393% (0.60 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 6.38, residual support = 156.9: T HB3 PHE 16 - HD3 PRO 17 4.14 +/- 0.06 99.968% * 97.7879% (0.63 6.38 156.89) = 100.000% kept HB2 ASP- 54 - HD3 PRO 17 17.46 +/- 0.74 0.018% * 0.3595% (0.74 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD3 PRO 17 21.94 +/- 1.07 0.005% * 0.3999% (0.82 0.02 0.02) = 0.000% HB2 ASP- 30 - HD3 PRO 17 23.32 +/- 0.41 0.003% * 0.3477% (0.71 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD3 PRO 17 23.64 +/- 1.27 0.003% * 0.3477% (0.71 0.02 0.02) = 0.000% HB2 ASP- 63 - HD3 PRO 17 25.94 +/- 0.58 0.002% * 0.3477% (0.71 0.02 0.02) = 0.000% HB2 ASP- 70 - HD3 PRO 17 27.86 +/- 0.55 0.001% * 0.3477% (0.71 0.02 0.02) = 0.000% HB3 TYR 100 - HD3 PRO 17 35.32 +/- 3.61 0.000% * 0.0618% (0.13 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 6.06, residual support = 156.9: T HB2 PHE 16 - HD3 PRO 17 3.51 +/- 0.06 99.996% * 99.9175% (0.82 6.06 156.89) = 100.000% kept HA VAL 73 - HD3 PRO 17 18.70 +/- 0.59 0.004% * 0.0825% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1355 (5.01, 3.59, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 8.2, residual support = 156.9: O T HA PHE 16 - HD3 PRO 17 1.94 +/- 0.01 100.000% *100.0000% (0.82 8.20 156.89) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1356 (5.01, 3.85, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 8.2, residual support = 156.9: O T HA PHE 16 - HD2 PRO 17 2.57 +/- 0.03 100.000% *100.0000% (0.98 8.20 156.89) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1357 (4.63, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.752, support = 6.71, residual support = 83.4: O HA PRO 17 - HD2 PRO 17 3.98 +/- 0.00 96.861% * 98.8636% (0.75 6.71 83.38) = 99.989% kept HA ASP- 15 - HD2 PRO 17 7.05 +/- 0.05 3.125% * 0.3459% (0.88 0.02 0.02) = 0.011% HA THR 42 - HD2 PRO 17 22.07 +/- 0.27 0.003% * 0.3345% (0.85 0.02 0.02) = 0.000% HA ARG+ 47 - HD2 PRO 17 19.63 +/- 0.37 0.007% * 0.1447% (0.37 0.02 0.02) = 0.000% HA LEU 61 - HD2 PRO 17 23.03 +/- 0.57 0.003% * 0.0763% (0.19 0.02 0.02) = 0.000% T HA SER 67 - HD2 PRO 17 25.79 +/- 0.42 0.001% * 0.0763% (0.19 0.02 0.02) = 0.000% HA TRP 117 - HD2 PRO 17 60.24 +/-19.05 0.000% * 0.1586% (0.40 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.63, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.628, support = 6.71, residual support = 83.4: O HA PRO 17 - HD3 PRO 17 3.79 +/- 0.00 93.394% * 98.8636% (0.63 6.71 83.38) = 99.975% kept HA ASP- 15 - HD3 PRO 17 5.90 +/- 0.07 6.594% * 0.3459% (0.74 0.02 0.02) = 0.025% HA ARG+ 47 - HD3 PRO 17 18.83 +/- 0.44 0.006% * 0.1447% (0.31 0.02 0.02) = 0.000% HA THR 42 - HD3 PRO 17 21.94 +/- 0.28 0.002% * 0.3345% (0.71 0.02 0.02) = 0.000% HA LEU 61 - HD3 PRO 17 22.24 +/- 0.62 0.002% * 0.0763% (0.16 0.02 0.02) = 0.000% HA SER 67 - HD3 PRO 17 25.73 +/- 0.47 0.001% * 0.0763% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HD3 PRO 17 61.06 +/-18.79 0.000% * 0.1586% (0.34 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1359 (8.86, 4.63, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 3.78, residual support = 11.4: O HN MET 18 - HA PRO 17 2.27 +/- 0.01 99.999% * 99.4090% (0.90 3.78 11.36) = 100.000% kept HN TYR 5 - HA PRO 17 16.57 +/- 0.25 0.001% * 0.5183% (0.89 0.02 0.02) = 0.000% HN THR 62 - HA PRO 17 18.46 +/- 0.51 0.000% * 0.0727% (0.12 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1360 (8.87, 1.98, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.2, residual support = 11.4: HN MET 18 - HG2 PRO 17 5.06 +/- 0.02 99.941% * 99.6247% (0.96 4.20 11.36) = 100.000% kept HN TYR 5 - HG2 PRO 17 17.53 +/- 0.44 0.059% * 0.3753% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 7.85, residual support = 156.9: QD PHE 16 - HD3 PRO 17 4.63 +/- 0.06 99.458% * 99.3389% (0.79 7.85 156.89) = 100.000% kept HE1 HIS 80 - HD3 PRO 17 11.24 +/- 0.45 0.503% * 0.0809% (0.25 0.02 0.02) = 0.000% QE PHE 91 - HD3 PRO 17 18.81 +/- 0.68 0.023% * 0.2003% (0.63 0.02 0.02) = 0.000% HN MET 46 - HD3 PRO 17 21.19 +/- 0.36 0.011% * 0.1379% (0.43 0.02 0.02) = 0.000% HN ASP- 63 - HD3 PRO 17 23.83 +/- 0.52 0.005% * 0.2420% (0.76 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1362 (7.62, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 6.38, residual support = 156.9: HN PHE 16 - HD3 PRO 17 4.67 +/- 0.04 99.814% * 98.7691% (0.53 6.38 156.89) = 99.999% kept HN TYR 77 - HD3 PRO 17 15.28 +/- 0.51 0.083% * 0.3473% (0.60 0.02 0.02) = 0.000% HD21 ASN 88 - HD3 PRO 17 16.03 +/- 0.50 0.062% * 0.4524% (0.78 0.02 0.02) = 0.000% HN ASP- 75 - HD3 PRO 17 19.47 +/- 0.56 0.019% * 0.2516% (0.43 0.02 0.02) = 0.000% HE21 GLN 56 - HD3 PRO 17 19.17 +/- 0.81 0.022% * 0.1795% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1363 (7.29, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 7.85, residual support = 156.9: QD PHE 16 - HD2 PRO 17 3.93 +/- 0.09 99.891% * 98.9046% (0.56 7.85 156.89) = 100.000% kept HE1 HIS 80 - HD2 PRO 17 12.45 +/- 0.38 0.101% * 0.4360% (0.96 0.02 0.02) = 0.000% QE PHE 91 - HD2 PRO 17 19.62 +/- 0.52 0.007% * 0.3716% (0.82 0.02 0.02) = 0.000% HN ASP- 63 - HD2 PRO 17 24.45 +/- 0.46 0.002% * 0.2878% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1364 (7.63, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 6.38, residual support = 156.9: HN PHE 16 - HD2 PRO 17 5.02 +/- 0.01 99.801% * 99.6217% (0.98 6.38 156.89) = 100.000% kept HD21 ASN 88 - HD2 PRO 17 16.93 +/- 0.42 0.069% * 0.2607% (0.82 0.02 0.02) = 0.000% HN TYR 77 - HD2 PRO 17 15.43 +/- 0.51 0.122% * 0.0695% (0.22 0.02 0.02) = 0.000% HN GLY 72 - HD2 PRO 17 24.01 +/- 0.54 0.008% * 0.0482% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1365 (4.68, 4.68, 54.81 ppm): 2 diagonal assignments: * HA MET 18 - HA MET 18 (0.75) kept HA ARG+ 47 - HA ARG+ 47 (0.03) kept Peak 1366 (2.27, 4.68, 54.81 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 2.98, residual support = 47.2: HG2 GLU- 19 - HA MET 18 3.54 +/- 0.04 89.681% * 97.5568% (0.71 2.98 47.20) = 99.985% kept HB VAL 84 - HA ARG+ 47 5.29 +/- 0.38 9.035% * 0.1294% (0.14 0.02 50.01) = 0.013% HB2 GLN 49 - HA ARG+ 47 7.47 +/- 0.70 1.215% * 0.1187% (0.13 0.02 0.02) = 0.002% HB3 TYR 22 - HA MET 18 13.33 +/- 0.08 0.032% * 0.6777% (0.73 0.02 0.02) = 0.000% HB2 GLN 49 - HA MET 18 14.53 +/- 0.23 0.019% * 0.5998% (0.65 0.02 0.02) = 0.000% HB3 TYR 22 - HA ARG+ 47 15.25 +/- 0.31 0.014% * 0.1341% (0.14 0.02 0.02) = 0.000% HB VAL 84 - HA MET 18 20.66 +/- 0.41 0.002% * 0.6541% (0.71 0.02 0.02) = 0.000% HG2 GLU- 19 - HA ARG+ 47 20.06 +/- 0.24 0.003% * 0.1294% (0.14 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.706, support = 3.31, residual support = 34.8: O T QB MET 18 - HA MET 18 2.58 +/- 0.01 91.630% * 93.8133% (0.71 3.31 34.83) = 99.982% kept HB ILE 9 - HA MET 18 4.37 +/- 0.12 3.919% * 0.2685% (0.33 0.02 33.04) = 0.012% HG3 GLU- 60 - HA ARG+ 47 4.91 +/- 0.43 2.239% * 0.1028% (0.13 0.02 0.30) = 0.003% HB2 GLU- 19 - HA MET 18 5.70 +/- 0.01 0.784% * 0.1333% (0.17 0.02 47.20) = 0.001% HG3 MET 46 - HA ARG+ 47 6.11 +/- 0.85 1.158% * 0.0814% (0.10 0.02 74.24) = 0.001% HB ILE 79 - HA MET 18 9.65 +/- 0.26 0.034% * 0.5975% (0.74 0.02 0.02) = 0.000% HG3 GLN 49 - HA ARG+ 47 7.63 +/- 0.76 0.174% * 0.0671% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA MET 18 11.97 +/- 0.35 0.009% * 0.3632% (0.45 0.02 0.02) = 0.000% HB ILE 79 - HA ARG+ 47 11.04 +/- 0.11 0.015% * 0.1182% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 18 15.45 +/- 0.32 0.002% * 0.4113% (0.51 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 47 14.14 +/- 2.31 0.007% * 0.0990% (0.12 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 47 13.53 +/- 1.54 0.006% * 0.0906% (0.11 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 47 15.97 +/- 2.96 0.004% * 0.1182% (0.15 0.02 0.02) = 0.000% T QB MET 18 - HA ARG+ 47 13.48 +/- 0.20 0.005% * 0.1121% (0.14 0.02 0.02) = 0.000% HG3 GLN 49 - HA MET 18 17.07 +/- 0.38 0.001% * 0.3390% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 47 14.09 +/- 0.27 0.003% * 0.0719% (0.09 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 18 19.75 +/- 0.63 0.000% * 0.5194% (0.65 0.02 0.02) = 0.000% HB ILE 9 - HA ARG+ 47 13.57 +/- 0.22 0.004% * 0.0531% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HA MET 18 17.31 +/- 0.23 0.001% * 0.0924% (0.12 0.02 0.02) = 0.000% QB LYS+ 99 - HA MET 18 26.71 +/- 2.83 0.000% * 0.5975% (0.74 0.02 0.02) = 0.000% QG MET 96 - HA MET 18 25.83 +/- 1.50 0.000% * 0.4576% (0.57 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 47 15.56 +/- 0.55 0.002% * 0.0183% (0.02 0.02 0.02) = 0.000% HB VAL 97 - HA MET 18 28.10 +/- 2.60 0.000% * 0.5002% (0.62 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 47 22.36 +/- 4.37 0.001% * 0.0404% (0.05 0.02 0.02) = 0.000% QG MET 102 - HA MET 18 30.21 +/- 4.90 0.000% * 0.2043% (0.25 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ARG+ 47 19.96 +/- 0.33 0.000% * 0.0264% (0.03 0.02 0.02) = 0.000% HB VAL 114 - HA MET 18 50.19 +/-15.65 0.000% * 0.5869% (0.73 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 47 51.88 +/- 9.44 0.000% * 0.1162% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1368 (2.02, 2.58, 31.84 ppm): 14 chemical-shift based assignments, quality = 0.171, support = 3.0, residual support = 34.8: O T QB MET 18 - QG MET 18 2.09 +/- 0.03 95.214% * 94.3678% (0.17 3.00 34.83) = 99.984% kept T HB ILE 9 - QG MET 18 3.49 +/- 0.19 4.584% * 0.2982% (0.08 0.02 33.04) = 0.015% HB2 GLU- 19 - QG MET 18 6.12 +/- 0.48 0.170% * 0.1481% (0.04 0.02 47.20) = 0.000% T HB ILE 79 - QG MET 18 9.01 +/- 0.25 0.015% * 0.6636% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG MET 18 9.32 +/- 0.50 0.013% * 0.4034% (0.11 0.02 0.02) = 0.000% HG3 MET 46 - QG MET 18 12.48 +/- 0.42 0.002% * 0.4568% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - QG MET 18 15.60 +/- 0.49 0.001% * 0.3765% (0.10 0.02 0.02) = 0.000% HG3 GLU- 60 - QG MET 18 17.47 +/- 0.63 0.000% * 0.5769% (0.16 0.02 0.02) = 0.000% HB3 MET 26 - QG MET 18 15.18 +/- 0.41 0.001% * 0.1026% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - QG MET 18 22.69 +/- 2.59 0.000% * 0.6636% (0.18 0.02 0.02) = 0.000% QG MET 96 - QG MET 18 22.19 +/- 1.41 0.000% * 0.5083% (0.14 0.02 0.02) = 0.000% HB VAL 97 - QG MET 18 24.10 +/- 2.34 0.000% * 0.5555% (0.15 0.02 0.02) = 0.000% QG MET 102 - QG MET 18 25.50 +/- 4.50 0.000% * 0.2269% (0.06 0.02 0.02) = 0.000% HB VAL 114 - QG MET 18 43.41 +/-13.59 0.000% * 0.6519% (0.18 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.11, 2.58, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.173, support = 2.81, residual support = 8.19: HG3 LYS+ 20 - QG MET 18 4.43 +/- 0.62 46.919% * 79.2672% (0.17 3.00 8.81) = 91.423% kept QG2 THR 11 - QG MET 18 4.94 +/- 0.50 18.375% * 18.4156% (0.16 0.75 1.65) = 8.318% kept QG2 THR 14 - QG MET 18 4.59 +/- 0.54 30.331% * 0.2881% (0.10 0.02 0.02) = 0.215% HB3 LYS+ 20 - QG MET 18 6.94 +/- 0.46 2.572% * 0.3976% (0.13 0.02 8.81) = 0.025% QG2 THR 10 - QG MET 18 7.54 +/- 0.43 1.338% * 0.4951% (0.16 0.02 1.65) = 0.016% HG3 ARG+ 78 - QG MET 18 9.41 +/- 0.93 0.406% * 0.2251% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 32 - QG MET 18 14.45 +/- 0.44 0.028% * 0.3761% (0.12 0.02 0.02) = 0.000% QG2 THR 2 - QG MET 18 15.75 +/- 1.21 0.018% * 0.3100% (0.10 0.02 0.02) = 0.000% HB3 LEU 68 - QG MET 18 16.28 +/- 0.46 0.014% * 0.2251% (0.07 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.84, 2.58, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.179, support = 2.91, residual support = 33.0: QG2 ILE 9 - QG MET 18 4.09 +/- 0.32 75.890% * 52.1006% (0.18 2.96 33.04) = 84.459% kept QD1 ILE 9 - QG MET 18 5.38 +/- 0.17 16.009% * 45.3165% (0.17 2.66 33.04) = 15.497% kept QD2 LEU 37 - QG MET 18 7.43 +/- 0.99 2.910% * 0.2426% (0.12 0.02 0.02) = 0.015% QG2 THR 10 - QG MET 18 7.54 +/- 0.43 1.984% * 0.2521% (0.13 0.02 1.65) = 0.011% QG2 ILE 79 - QG MET 18 7.90 +/- 0.26 1.489% * 0.3167% (0.16 0.02 0.02) = 0.010% QG2 VAL 39 - QG MET 18 8.76 +/- 0.37 0.820% * 0.3532% (0.18 0.02 0.02) = 0.006% T QD1 LEU 7 - QG MET 18 9.33 +/- 0.29 0.591% * 0.0699% (0.04 0.02 0.02) = 0.001% T QD1 LEU 68 - QG MET 18 11.87 +/- 0.35 0.137% * 0.2699% (0.14 0.02 0.02) = 0.001% QG2 VAL 84 - QG MET 18 13.19 +/- 0.30 0.069% * 0.3260% (0.17 0.02 0.02) = 0.000% QG1 VAL 84 - QG MET 18 15.10 +/- 0.34 0.031% * 0.3500% (0.18 0.02 0.02) = 0.000% QD1 LEU 50 - QG MET 18 13.43 +/- 0.27 0.063% * 0.1325% (0.07 0.02 0.02) = 0.000% HG LEU 71 - QG MET 18 19.62 +/- 0.22 0.007% * 0.2699% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 0.24: T QG1 VAL 38 - QB MET 18 3.99 +/- 0.40 91.612% * 15.1237% (0.54 0.02 0.02) = 86.235% kept T QG2 THR 10 - QB MET 18 6.12 +/- 0.17 8.142% * 26.7054% (0.96 0.02 1.65) = 13.532% kept QG1 VAL 43 - QB MET 18 11.56 +/- 0.72 0.187% * 11.9763% (0.43 0.02 0.02) = 0.139% T QG2 THR 62 - QB MET 18 14.19 +/- 0.61 0.055% * 25.7799% (0.92 0.02 0.02) = 0.088% T QG2 THR 106 - QB MET 18 26.45 +/- 7.43 0.005% * 20.4148% (0.73 0.02 0.02) = 0.006% Distance limit 4.31 A violated in 1 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.75, support = 1.71, residual support = 7.34: T HG3 LYS+ 20 - QB MET 18 3.60 +/- 0.17 59.805% * 65.4989% (0.73 1.93 8.81) = 79.523% kept T QG2 THR 11 - QB MET 18 4.02 +/- 0.07 31.050% * 32.3742% (0.83 0.84 1.65) = 20.407% kept T QG2 THR 10 - QB MET 18 6.12 +/- 0.17 2.513% * 0.8259% (0.89 0.02 1.65) = 0.042% HB3 LYS+ 20 - QB MET 18 5.61 +/- 0.13 4.173% * 0.1755% (0.19 0.02 8.81) = 0.015% QB ALA 81 - QB MET 18 6.14 +/- 0.19 2.432% * 0.2466% (0.27 0.02 0.02) = 0.012% HG3 LYS+ 32 - QB MET 18 13.07 +/- 0.50 0.027% * 0.8789% (0.95 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.84, 2.03, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.813, support = 3.03, residual support = 33.0: T QG2 ILE 9 - QB MET 18 2.89 +/- 0.14 80.560% * 51.4562% (0.83 3.03 33.04) = 84.089% kept T QD1 ILE 9 - QB MET 18 3.79 +/- 0.13 17.077% * 45.8897% (0.73 3.06 33.04) = 15.897% kept T QG2 ILE 79 - QB MET 18 6.23 +/- 0.19 0.844% * 0.3920% (0.96 0.02 0.02) = 0.007% T QG2 THR 10 - QB MET 18 6.12 +/- 0.17 0.934% * 0.2721% (0.66 0.02 1.65) = 0.005% QG2 VAL 39 - QB MET 18 8.13 +/- 0.32 0.175% * 0.3516% (0.86 0.02 0.02) = 0.001% QD2 LEU 37 - QB MET 18 7.45 +/- 0.85 0.316% * 0.1612% (0.39 0.02 0.02) = 0.001% QD1 LEU 68 - QB MET 18 10.47 +/- 0.34 0.037% * 0.1908% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - QB MET 18 12.03 +/- 0.22 0.016% * 0.3911% (0.95 0.02 0.02) = 0.000% QG1 VAL 84 - QB MET 18 14.04 +/- 0.28 0.006% * 0.3274% (0.80 0.02 0.02) = 0.000% QD2 LEU 61 - QB MET 18 12.42 +/- 0.95 0.015% * 0.1210% (0.30 0.02 0.02) = 0.000% QD1 LEU 50 - QB MET 18 11.72 +/- 0.28 0.019% * 0.0687% (0.17 0.02 0.02) = 0.000% HG LEU 71 - QB MET 18 17.73 +/- 0.21 0.002% * 0.3783% (0.92 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.273, support = 0.0173, residual support = 15.6: QD2 LEU 35 - HA MET 18 7.07 +/- 0.15 12.256% * 15.2475% (0.51 0.02 0.02) = 40.964% kept QG2 ILE 48 - HA ARG+ 47 5.44 +/- 0.02 58.668% * 2.6644% (0.09 0.02 45.11) = 34.266% kept QG2 THR 10 - HA MET 18 7.97 +/- 0.16 5.971% * 8.5156% (0.29 0.02 1.65) = 11.146% kept QD1 ILE 79 - HA ARG+ 47 7.84 +/- 0.15 6.575% * 2.1382% (0.07 0.02 0.02) = 3.082% QD2 LEU 35 - HA ARG+ 47 8.72 +/- 0.49 3.664% * 3.0175% (0.10 0.02 0.02) = 2.424% QD1 ILE 79 - HA MET 18 11.07 +/- 0.19 0.829% * 10.8046% (0.36 0.02 0.02) = 1.964% QG2 ILE 48 - HA MET 18 12.15 +/- 0.21 0.474% * 13.4634% (0.45 0.02 0.02) = 1.400% QD1 LEU 57 - HA ARG+ 47 9.57 +/- 0.81 2.330% * 2.1382% (0.07 0.02 0.02) = 1.092% QG2 VAL 73 - HA MET 18 12.28 +/- 0.19 0.445% * 9.9518% (0.33 0.02 0.02) = 0.972% T QD1 LEU 61 - HA ARG+ 47 8.48 +/- 0.90 5.493% * 0.7693% (0.03 0.02 0.02) = 0.926% QG2 THR 10 - HA ARG+ 47 9.43 +/- 0.28 2.189% * 1.6852% (0.06 0.02 0.02) = 0.809% QG2 VAL 4 - HA MET 18 14.85 +/- 0.17 0.142% * 10.8046% (0.36 0.02 0.02) = 0.337% QG2 VAL 73 - HA ARG+ 47 11.29 +/- 0.33 0.744% * 1.9694% (0.07 0.02 0.02) = 0.321% QD1 LEU 57 - HA MET 18 16.33 +/- 0.50 0.081% * 10.8046% (0.36 0.02 0.02) = 0.193% QD1 LEU 61 - HA MET 18 15.75 +/- 1.04 0.108% * 3.8874% (0.13 0.02 0.02) = 0.092% QG2 VAL 4 - HA ARG+ 47 19.30 +/- 0.39 0.030% * 2.1382% (0.07 0.02 0.02) = 0.014% Distance limit 4.36 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 1375 (0.88, 4.68, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.559, support = 0.0186, residual support = 0.366: QG2 VAL 38 - HA MET 18 6.60 +/- 0.43 53.642% * 14.9476% (0.60 0.02 0.02) = 66.371% kept QG2 THR 10 - HA MET 18 7.97 +/- 0.16 17.014% * 15.1675% (0.61 0.02 1.65) = 21.361% kept QD1 LEU 7 - HA MET 18 10.01 +/- 0.30 4.406% * 14.9476% (0.60 0.02 0.02) = 5.451% kept QD2 LEU 37 - HA MET 18 10.20 +/- 1.05 4.865% * 5.1902% (0.21 0.02 0.02) = 2.090% QG2 THR 10 - HA ARG+ 47 9.43 +/- 0.28 6.304% * 3.0016% (0.12 0.02 0.02) = 1.566% QG2 VAL 38 - HA ARG+ 47 9.68 +/- 0.52 5.855% * 2.9581% (0.12 0.02 0.02) = 1.434% QD1 LEU 50 - HA MET 18 14.20 +/- 0.28 0.537% * 10.5686% (0.42 0.02 0.02) = 0.470% QD1 LEU 7 - HA ARG+ 47 12.05 +/- 0.71 1.550% * 2.9581% (0.12 0.02 0.02) = 0.379% QD1 LEU 50 - HA ARG+ 47 11.41 +/- 0.10 1.989% * 2.0915% (0.08 0.02 0.02) = 0.344% QD1 LEU 68 - HA MET 18 13.18 +/- 0.40 0.849% * 4.1560% (0.17 0.02 0.02) = 0.292% QD2 LEU 37 - HA ARG+ 47 11.88 +/- 0.77 1.613% * 1.0271% (0.04 0.02 0.02) = 0.137% QD1 LEU 68 - HA ARG+ 47 12.21 +/- 0.41 1.368% * 0.8225% (0.03 0.02 0.02) = 0.093% QG1 VAL 114 - HA MET 18 42.61 +/-13.09 0.007% * 18.5021% (0.74 0.02 0.02) = 0.010% QG1 VAL 114 - HA ARG+ 47 44.03 +/- 7.96 0.001% * 3.6615% (0.15 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.694, support = 3.31, residual support = 34.8: O T HA MET 18 - QB MET 18 2.58 +/- 0.01 91.844% * 97.4642% (0.69 3.31 34.83) = 99.982% kept HA PRO 17 - QB MET 18 3.87 +/- 0.04 8.086% * 0.2021% (0.24 0.02 11.36) = 0.018% HA ASP- 15 - QB MET 18 8.71 +/- 0.15 0.062% * 0.1250% (0.15 0.02 0.02) = 0.000% T HA ARG+ 47 - QB MET 18 13.48 +/- 0.20 0.005% * 0.4915% (0.58 0.02 0.02) = 0.000% HA LEU 61 - QB MET 18 16.87 +/- 0.27 0.001% * 0.6769% (0.80 0.02 0.02) = 0.000% HA SER 67 - QB MET 18 17.72 +/- 0.17 0.001% * 0.6769% (0.80 0.02 0.02) = 0.000% HA SER 27 - QB MET 18 16.11 +/- 0.28 0.002% * 0.3633% (0.43 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.58, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 6.79, residual support = 47.2: HN GLU- 19 - QG MET 18 2.90 +/- 0.46 99.996% * 99.6426% (0.13 6.79 47.20) = 100.000% kept HN GLU- 94 - QG MET 18 21.73 +/- 0.66 0.001% * 0.2775% (0.12 0.02 0.02) = 0.000% HN LEU 57 - QG MET 18 18.33 +/- 0.47 0.003% * 0.0799% (0.04 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 3.73, residual support = 34.8: HN MET 18 - QG MET 18 3.85 +/- 0.17 99.941% * 99.3740% (0.17 3.73 34.83) = 100.000% kept HN TYR 5 - QG MET 18 13.93 +/- 0.38 0.048% * 0.5408% (0.18 0.02 0.02) = 0.000% HN THR 62 - QG MET 18 17.47 +/- 0.50 0.012% * 0.0851% (0.03 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.83, residual support = 47.2: HN GLU- 19 - QB MET 18 2.87 +/- 0.09 99.990% * 99.5761% (0.92 5.83 47.20) = 100.000% kept HN LEU 57 - QB MET 18 16.42 +/- 0.33 0.003% * 0.1588% (0.43 0.02 0.02) = 0.000% HN LEU 61 - QB MET 18 14.82 +/- 0.26 0.005% * 0.0701% (0.19 0.02 0.02) = 0.000% HN GLU- 94 - QB MET 18 20.03 +/- 0.59 0.001% * 0.1329% (0.36 0.02 0.02) = 0.000% HN MET 1 - QB MET 18 22.96 +/- 1.49 0.000% * 0.0620% (0.17 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.73, residual support = 34.8: O HN MET 18 - QB MET 18 2.33 +/- 0.04 99.995% * 99.3740% (0.92 3.73 34.83) = 100.000% kept HN TYR 5 - QB MET 18 12.55 +/- 0.11 0.004% * 0.5408% (0.94 0.02 0.02) = 0.000% HN THR 62 - QB MET 18 15.56 +/- 0.46 0.001% * 0.0851% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1381 (9.12, 2.03, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.731, support = 1.95, residual support = 33.0: HN ILE 9 - QB MET 18 2.59 +/- 0.29 99.992% * 99.2442% (0.73 1.95 33.04) = 100.000% kept HN ILE 48 - QB MET 18 12.99 +/- 0.16 0.008% * 0.7558% (0.54 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.38, residual support = 47.2: O HN GLU- 19 - HA MET 18 2.45 +/- 0.02 99.925% * 99.3872% (0.54 5.38 47.20) = 100.000% kept HN GLU- 94 - HA ARG+ 47 8.58 +/- 0.90 0.072% * 0.0692% (0.10 0.02 0.02) = 0.000% HN GLU- 19 - HA ARG+ 47 18.15 +/- 0.22 0.001% * 0.0732% (0.11 0.02 0.02) = 0.000% HN LEU 57 - HA MET 18 19.24 +/- 0.31 0.000% * 0.1008% (0.15 0.02 0.02) = 0.000% HN LEU 57 - HA ARG+ 47 15.42 +/- 0.54 0.002% * 0.0199% (0.03 0.02 0.02) = 0.000% HN GLU- 94 - HA MET 18 25.07 +/- 0.63 0.000% * 0.3497% (0.51 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1383 (8.87, 4.68, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 4.06, residual support = 34.8: O HN MET 18 - HA MET 18 2.92 +/- 0.00 99.989% * 99.4240% (0.73 4.06 34.83) = 100.000% kept HN TYR 5 - HA MET 18 15.07 +/- 0.15 0.005% * 0.3999% (0.60 0.02 0.02) = 0.000% HN MET 18 - HA ARG+ 47 15.40 +/- 0.29 0.005% * 0.0969% (0.14 0.02 0.02) = 0.000% HN TYR 5 - HA ARG+ 47 18.88 +/- 0.35 0.001% * 0.0791% (0.12 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1384 (1.94, 2.00, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 3.0, residual support = 101.4: O T HB3 GLU- 19 - HB2 GLU- 19 1.75 +/- 0.00 93.030% * 97.1615% (0.92 3.00 101.37) = 99.991% kept O HB2 MET 46 - HG3 MET 46 2.82 +/- 0.31 6.969% * 0.1180% (0.17 0.02 119.47) = 0.009% T QB GLU- 94 - HG3 MET 46 13.48 +/- 1.32 0.001% * 0.1180% (0.17 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 MET 46 16.21 +/- 1.30 0.000% * 0.3338% (0.47 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 19 18.13 +/- 0.35 0.000% * 0.6477% (0.92 0.02 0.02) = 0.000% T HB3 GLU- 19 - HG3 MET 46 17.93 +/- 0.30 0.000% * 0.3338% (0.47 0.02 0.02) = 0.000% HB3 GLN 56 - HB2 GLU- 19 19.97 +/- 0.67 0.000% * 0.3800% (0.54 0.02 0.02) = 0.000% HB2 MET 46 - HB2 GLU- 19 18.38 +/- 0.51 0.000% * 0.2289% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 MET 46 18.63 +/- 1.38 0.000% * 0.0862% (0.12 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 MET 46 21.91 +/- 1.02 0.000% * 0.1958% (0.28 0.02 0.02) = 0.000% T QB GLU- 94 - HB2 GLU- 19 25.18 +/- 0.96 0.000% * 0.2289% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLU- 19 24.12 +/- 0.27 0.000% * 0.1674% (0.24 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.95, 2.00, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 4.9, residual support = 101.4: O T HA GLU- 19 - HB2 GLU- 19 2.54 +/- 0.05 99.132% * 98.8061% (0.95 4.90 101.37) = 99.998% kept HA ILE 48 - HG3 MET 46 7.20 +/- 1.11 0.560% * 0.2007% (0.47 0.02 11.96) = 0.001% HA ASP- 6 - HB2 GLU- 19 6.73 +/- 0.29 0.304% * 0.2611% (0.61 0.02 0.02) = 0.001% HA ILE 48 - HB2 GLU- 19 15.98 +/- 0.33 0.002% * 0.3895% (0.92 0.02 0.02) = 0.000% T HA GLU- 19 - HG3 MET 46 16.16 +/- 0.32 0.002% * 0.2080% (0.49 0.02 0.02) = 0.000% HA ASP- 6 - HG3 MET 46 18.18 +/- 0.66 0.001% * 0.1345% (0.32 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1386 (2.00, 1.93, 30.54 ppm): 24 chemical-shift based assignments, quality = 0.915, support = 3.0, residual support = 101.4: O T HB2 GLU- 19 - HB3 GLU- 19 1.75 +/- 0.00 99.794% * 94.9216% (0.92 3.00 101.37) = 100.000% kept QB MET 18 - HB3 GLU- 19 5.22 +/- 0.15 0.146% * 0.1298% (0.19 0.02 47.20) = 0.000% HB ILE 9 - HB3 GLU- 19 7.01 +/- 0.17 0.025% * 0.6427% (0.93 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 GLU- 19 7.91 +/- 0.67 0.014% * 0.2940% (0.43 0.02 0.02) = 0.000% HG3 GLU- 60 - QB GLU- 94 8.00 +/- 1.05 0.015% * 0.0535% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 34 - HB3 GLU- 19 11.77 +/- 0.61 0.001% * 0.5881% (0.85 0.02 0.02) = 0.000% HB ILE 79 - HB3 GLU- 19 10.24 +/- 0.47 0.003% * 0.2024% (0.29 0.02 0.02) = 0.000% HB3 MET 26 - HB3 GLU- 19 15.73 +/- 0.22 0.000% * 0.5881% (0.85 0.02 0.02) = 0.000% T HG3 MET 46 - HB3 GLU- 19 17.93 +/- 0.30 0.000% * 0.5477% (0.79 0.02 0.02) = 0.000% T HG3 MET 46 - QB GLU- 94 13.48 +/- 1.32 0.001% * 0.0691% (0.10 0.02 0.02) = 0.000% QB LYS+ 99 - QB GLU- 94 12.05 +/- 1.40 0.001% * 0.0255% (0.04 0.02 0.02) = 0.000% HB3 MET 26 - QB GLU- 94 16.23 +/- 1.12 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% HG3 GLU- 60 - HB3 GLU- 19 21.52 +/- 0.78 0.000% * 0.4242% (0.61 0.02 0.02) = 0.000% QG MET 102 - QB GLU- 94 19.33 +/- 2.22 0.000% * 0.0827% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 34 - QB GLU- 94 18.63 +/- 0.57 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% QG MET 102 - HB3 GLU- 19 30.80 +/- 4.97 0.000% * 0.6557% (0.95 0.02 0.02) = 0.000% HB ILE 79 - QB GLU- 94 16.77 +/- 1.17 0.000% * 0.0255% (0.04 0.02 0.02) = 0.000% HB ILE 9 - QB GLU- 94 20.65 +/- 0.85 0.000% * 0.0811% (0.12 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLU- 19 27.35 +/- 2.86 0.000% * 0.2024% (0.29 0.02 0.02) = 0.000% T HB2 GLU- 19 - QB GLU- 94 25.18 +/- 0.96 0.000% * 0.0799% (0.12 0.02 0.02) = 0.000% QB MET 18 - QB GLU- 94 19.73 +/- 0.75 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLU- 19 49.97 +/-16.51 0.000% * 0.1635% (0.24 0.02 0.02) = 0.000% HG2 PRO 17 - QB GLU- 94 26.05 +/- 0.95 0.000% * 0.0371% (0.05 0.02 0.02) = 0.000% HB VAL 114 - QB GLU- 94 48.56 +/- 6.46 0.000% * 0.0206% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1387 (4.95, 1.93, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.9, residual support = 101.4: O T HA GLU- 19 - HB3 GLU- 19 2.74 +/- 0.34 99.806% * 99.0657% (0.90 4.90 101.37) = 99.999% kept HA ASP- 6 - HB3 GLU- 19 8.05 +/- 0.41 0.173% * 0.3574% (0.79 0.02 0.02) = 0.001% HA ILE 48 - HB3 GLU- 19 16.11 +/- 0.34 0.003% * 0.4269% (0.95 0.02 0.02) = 0.000% HA ILE 48 - QB GLU- 94 11.97 +/- 0.93 0.018% * 0.0539% (0.12 0.02 0.02) = 0.000% HA ASP- 6 - QB GLU- 94 22.06 +/- 1.16 0.000% * 0.0451% (0.10 0.02 0.02) = 0.000% T HA GLU- 19 - QB GLU- 94 23.43 +/- 0.98 0.000% * 0.0511% (0.11 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1388 (2.19, 2.27, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.63, residual support = 101.4: O T HG3 GLU- 19 - HG2 GLU- 19 1.75 +/- 0.00 99.999% * 93.9888% (0.97 2.63 101.37) = 100.000% kept HB2 MET 26 - HG2 GLU- 19 17.11 +/- 0.33 0.000% * 0.7189% (0.98 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 19 17.27 +/- 0.62 0.000% * 0.7189% (0.98 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 19 17.67 +/- 0.32 0.000% * 0.7141% (0.97 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 19 18.83 +/- 0.51 0.000% * 0.7189% (0.98 0.02 0.02) = 0.000% T HG2 GLU- 3 - HG2 GLU- 19 19.98 +/- 0.39 0.000% * 0.7062% (0.96 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 GLU- 19 18.07 +/- 0.51 0.000% * 0.3791% (0.52 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 19 18.64 +/- 0.70 0.000% * 0.3791% (0.52 0.02 0.02) = 0.000% HB ILE 48 - HG2 GLU- 19 18.39 +/- 0.28 0.000% * 0.2224% (0.30 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 19 16.92 +/- 0.28 0.000% * 0.1262% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 19 27.26 +/- 2.01 0.000% * 0.6461% (0.88 0.02 0.02) = 0.000% T QG GLU- 101 - HG2 GLU- 19 29.13 +/- 3.69 0.000% * 0.6815% (0.93 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1389 (2.27, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.63, residual support = 101.4: O T HG2 GLU- 19 - HG3 GLU- 19 1.75 +/- 0.00 99.996% * 96.9911% (0.97 2.63 101.37) = 100.000% kept HB3 TYR 22 - HG3 GLU- 19 11.78 +/- 0.18 0.001% * 0.5953% (0.78 0.02 0.02) = 0.000% HB3 TYR 22 - HG2 GLU- 3 10.50 +/- 0.25 0.002% * 0.2468% (0.33 0.02 0.02) = 0.000% HB VAL 84 - QG GLU- 101 18.27 +/- 4.66 0.001% * 0.1068% (0.14 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 19 16.49 +/- 0.77 0.000% * 0.4509% (0.59 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG2 GLU- 3 19.98 +/- 0.39 0.000% * 0.3055% (0.40 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 19 23.47 +/- 0.49 0.000% * 0.5399% (0.71 0.02 0.02) = 0.000% HB2 GLN 49 - HG2 GLU- 3 21.27 +/- 0.44 0.000% * 0.1869% (0.25 0.02 0.02) = 0.000% HB3 TYR 22 - QG GLU- 101 22.67 +/- 3.64 0.000% * 0.1178% (0.16 0.02 0.02) = 0.000% HB2 GLN 49 - QG GLU- 101 24.68 +/- 3.88 0.000% * 0.0892% (0.12 0.02 0.02) = 0.000% HB VAL 84 - HG2 GLU- 3 29.06 +/- 0.45 0.000% * 0.2238% (0.30 0.02 0.02) = 0.000% T HG2 GLU- 19 - QG GLU- 101 29.13 +/- 3.69 0.000% * 0.1458% (0.19 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1390 (4.95, 2.19, 36.04 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 101.4: O T HA GLU- 19 - HG3 GLU- 19 3.05 +/- 0.64 99.545% * 98.7049% (0.98 4.90 101.37) = 99.999% kept HA ASP- 6 - HG3 GLU- 19 8.28 +/- 0.49 0.341% * 0.2609% (0.63 0.02 0.02) = 0.001% HA ASP- 6 - HG2 GLU- 3 10.73 +/- 0.30 0.097% * 0.1081% (0.26 0.02 0.02) = 0.000% HA ILE 48 - HG3 GLU- 19 16.05 +/- 0.31 0.008% * 0.3892% (0.95 0.02 0.02) = 0.000% T HA GLU- 19 - HG2 GLU- 3 17.40 +/- 0.32 0.005% * 0.1672% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 3 20.47 +/- 0.41 0.002% * 0.1613% (0.39 0.02 0.02) = 0.000% T HA ILE 48 - QG GLU- 101 20.90 +/- 3.50 0.002% * 0.0770% (0.19 0.02 0.02) = 0.000% T HA GLU- 19 - QG GLU- 101 27.56 +/- 3.73 0.000% * 0.0798% (0.19 0.02 0.02) = 0.000% HA ASP- 6 - QG GLU- 101 27.05 +/- 3.77 0.000% * 0.0516% (0.13 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.95, 2.27, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 101.4: O T HA GLU- 19 - HG2 GLU- 19 3.36 +/- 0.28 99.769% * 99.3096% (0.98 4.64 101.37) = 99.999% kept HA ASP- 6 - HG2 GLU- 19 9.40 +/- 0.27 0.222% * 0.2771% (0.63 0.02 0.02) = 0.001% HA ILE 48 - HG2 GLU- 19 16.29 +/- 0.23 0.008% * 0.4133% (0.95 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (8.58, 2.19, 36.04 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 7.14, residual support = 101.4: HN GLU- 19 - HG3 GLU- 19 3.15 +/- 0.59 99.974% * 99.3760% (0.82 7.14 101.37) = 100.000% kept HN GLU- 94 - QG GLU- 101 16.90 +/- 2.62 0.017% * 0.0373% (0.11 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLU- 3 19.93 +/- 0.34 0.002% * 0.1154% (0.34 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 19 20.54 +/- 1.43 0.003% * 0.0926% (0.27 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLU- 19 26.45 +/- 0.62 0.000% * 0.1886% (0.55 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 3 24.92 +/- 0.45 0.001% * 0.0782% (0.23 0.02 0.02) = 0.000% HN GLU- 19 - QG GLU- 101 27.35 +/- 3.81 0.001% * 0.0551% (0.16 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 3 23.12 +/- 0.49 0.001% * 0.0384% (0.11 0.02 0.02) = 0.000% HN LEU 57 - QG GLU- 101 31.56 +/- 3.48 0.000% * 0.0183% (0.05 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1393 (8.73, 2.19, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 6.58, residual support = 73.5: HN LYS+ 20 - HG3 GLU- 19 4.55 +/- 0.12 99.777% * 99.3836% (0.96 6.58 73.53) = 100.000% kept HN LYS+ 32 - HG3 GLU- 19 16.51 +/- 0.55 0.046% * 0.2675% (0.85 0.02 0.02) = 0.000% HN LYS+ 20 - HG2 GLU- 3 15.65 +/- 0.34 0.061% * 0.1253% (0.40 0.02 0.02) = 0.000% HN LYS+ 32 - QG GLU- 101 16.72 +/- 3.02 0.087% * 0.0529% (0.17 0.02 0.02) = 0.000% HN LYS+ 32 - HG2 GLU- 3 18.24 +/- 0.19 0.024% * 0.1109% (0.35 0.02 0.02) = 0.000% HN LYS+ 20 - QG GLU- 101 26.21 +/- 3.69 0.004% * 0.0598% (0.19 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 7.14, residual support = 101.4: HN GLU- 19 - HG2 GLU- 19 2.34 +/- 0.35 99.999% * 99.6321% (0.97 7.14 101.37) = 100.000% kept HN LEU 57 - HG2 GLU- 19 20.77 +/- 0.69 0.000% * 0.1481% (0.52 0.02 0.02) = 0.000% HN LEU 61 - HG2 GLU- 19 20.41 +/- 0.35 0.000% * 0.0702% (0.24 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 19 23.92 +/- 1.30 0.000% * 0.0627% (0.22 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 19 26.90 +/- 0.61 0.000% * 0.0869% (0.30 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1395 (8.73, 2.27, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 0.02, residual support = 73.5: HN LYS+ 20 - HG2 GLU- 19 5.24 +/- 0.06 99.914% * 53.0518% (0.96 0.02 73.53) = 99.924% kept HN LYS+ 32 - HG2 GLU- 19 17.03 +/- 0.28 0.086% * 46.9482% (0.85 0.02 0.02) = 0.076% Distance limit 5.03 A violated in 20 structures by 0.21 A, eliminated. Peak unassigned. Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.2, residual support = 73.5: HN LYS+ 20 - HB3 GLU- 19 4.22 +/- 0.12 99.779% * 99.6391% (0.93 6.20 73.53) = 100.000% kept HN LYS+ 32 - HB3 GLU- 19 16.41 +/- 0.21 0.030% * 0.2845% (0.82 0.02 0.02) = 0.000% HN LYS+ 32 - QB GLU- 94 12.17 +/- 0.63 0.186% * 0.0359% (0.10 0.02 0.02) = 0.000% HN LYS+ 20 - QB GLU- 94 22.17 +/- 0.97 0.005% * 0.0406% (0.12 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 7.14, residual support = 101.4: O HN GLU- 19 - HB3 GLU- 19 2.82 +/- 0.33 50.887% * 99.5509% (0.94 7.14 101.37) = 99.989% kept O HN GLU- 94 - QB GLU- 94 2.83 +/- 0.24 49.040% * 0.0110% (0.04 0.02 10.64) = 0.011% HN LEU 61 - QB GLU- 94 9.13 +/- 1.40 0.071% * 0.0089% (0.03 0.02 0.02) = 0.000% HN LEU 57 - HB3 GLU- 19 20.80 +/- 0.88 0.000% * 0.1480% (0.50 0.02 0.02) = 0.000% HN LEU 61 - HB3 GLU- 19 20.00 +/- 0.48 0.000% * 0.0701% (0.24 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 94 18.35 +/- 1.53 0.001% * 0.0187% (0.06 0.02 0.02) = 0.000% HN MET 1 - HB3 GLU- 19 22.41 +/- 1.29 0.000% * 0.0626% (0.21 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLU- 19 26.45 +/- 0.61 0.000% * 0.0868% (0.29 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 94 24.37 +/- 0.90 0.000% * 0.0352% (0.12 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 94 28.48 +/- 2.09 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1398 (8.60, 2.00, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.876, support = 7.14, residual support = 101.4: O HN GLU- 19 - HB2 GLU- 19 3.66 +/- 0.03 83.380% * 98.9037% (0.88 7.14 101.37) = 99.992% kept HN VAL 82 - HG3 MET 46 4.81 +/- 0.17 16.472% * 0.0386% (0.12 0.02 17.17) = 0.008% HN LEU 61 - HG3 MET 46 11.73 +/- 1.30 0.114% * 0.0813% (0.26 0.02 0.02) = 0.000% HN GLU- 19 - HG3 MET 46 15.77 +/- 0.28 0.013% * 0.1427% (0.45 0.02 0.02) = 0.000% HN LEU 57 - HB2 GLU- 19 20.70 +/- 0.40 0.003% * 0.2506% (0.79 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLU- 19 17.04 +/- 0.36 0.008% * 0.0748% (0.24 0.02 0.02) = 0.000% HN LEU 61 - HB2 GLU- 19 19.62 +/- 0.37 0.004% * 0.1579% (0.50 0.02 0.02) = 0.000% HN LEU 57 - HG3 MET 46 19.76 +/- 0.92 0.003% * 0.1291% (0.41 0.02 0.02) = 0.000% HN MET 1 - HB2 GLU- 19 21.03 +/- 1.25 0.003% * 0.1460% (0.46 0.02 0.02) = 0.000% HN MET 1 - HG3 MET 46 30.24 +/- 2.58 0.000% * 0.0753% (0.24 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 7.35, residual support = 73.5: HN LYS+ 20 - HB2 GLU- 19 3.41 +/- 0.14 98.521% * 99.4269% (0.90 7.35 73.53) = 99.998% kept HN LYS+ 32 - HG3 MET 46 7.50 +/- 0.95 1.457% * 0.1475% (0.49 0.02 5.31) = 0.002% HN LYS+ 32 - HB2 GLU- 19 15.97 +/- 0.17 0.009% * 0.2862% (0.95 0.02 0.02) = 0.000% HN LYS+ 20 - HG3 MET 46 15.38 +/- 0.35 0.012% * 0.1395% (0.46 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1400 (8.74, 4.94, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.744, support = 7.69, residual support = 73.5: O HN LYS+ 20 - HA GLU- 19 2.22 +/- 0.02 99.999% * 99.7257% (0.74 7.69 73.53) = 100.000% kept HN LYS+ 32 - HA GLU- 19 14.45 +/- 0.18 0.001% * 0.2743% (0.79 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.34, 1.12, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.826, support = 5.25, residual support = 186.2: O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 90.958% * 59.7155% (0.85 5.16 186.20) = 93.965% kept O HG2 LYS+ 20 - HB3 LYS+ 20 2.58 +/- 0.02 8.985% * 38.8249% (0.42 6.75 186.20) = 6.035% kept HB3 LEU 7 - HB3 LYS+ 20 6.33 +/- 0.25 0.042% * 0.1150% (0.42 0.02 17.92) = 0.000% HB3 LEU 35 - HB3 LYS+ 20 7.94 +/- 0.28 0.011% * 0.2119% (0.78 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LYS+ 20 10.13 +/- 0.16 0.002% * 0.0704% (0.26 0.02 0.02) = 0.000% HB3 LEU 28 - HB3 LYS+ 20 12.55 +/- 0.44 0.001% * 0.2316% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 15.28 +/- 0.31 0.000% * 0.1419% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB3 LYS+ 20 15.31 +/- 0.44 0.000% * 0.1338% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LYS+ 20 16.14 +/- 0.29 0.000% * 0.1716% (0.63 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LYS+ 20 33.46 +/- 9.84 0.000% * 0.1716% (0.63 0.02 0.02) = 0.000% QG LYS+ 120 - HB3 LYS+ 20 57.59 +/-15.61 0.000% * 0.2119% (0.78 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.32, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.75, support = 6.06, residual support = 186.2: O HG2 LYS+ 20 - HG3 LYS+ 20 1.75 +/- 0.00 90.958% * 98.2442% (0.75 6.06 186.20) = 99.993% kept O HB2 LYS+ 20 - HG3 LYS+ 20 2.58 +/- 0.02 8.995% * 0.0695% (0.16 0.02 186.20) = 0.007% HB3 LYS+ 21 - HG3 LYS+ 20 6.98 +/- 0.33 0.024% * 0.2932% (0.68 0.02 121.36) = 0.000% HB3 LEU 35 - HG3 LYS+ 20 8.69 +/- 0.31 0.006% * 0.1847% (0.43 0.02 0.02) = 0.000% QG LYS+ 21 - HG3 LYS+ 20 7.67 +/- 0.37 0.014% * 0.0615% (0.14 0.02 121.36) = 0.000% QG2 THR 10 - HG3 LYS+ 20 9.91 +/- 0.14 0.003% * 0.1242% (0.29 0.02 0.02) = 0.000% HG12 ILE 48 - HG3 LYS+ 20 13.59 +/- 0.47 0.000% * 0.1574% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG3 LYS+ 20 17.19 +/- 0.39 0.000% * 0.3045% (0.70 0.02 0.02) = 0.000% HB3 LEU 28 - HG3 LYS+ 20 14.94 +/- 0.47 0.000% * 0.0695% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.20 +/- 0.29 0.000% * 0.1626% (0.38 0.02 0.02) = 0.000% QG LYS+ 92 - HG3 LYS+ 20 22.36 +/- 1.45 0.000% * 0.1443% (0.33 0.02 0.02) = 0.000% QG LYS+ 120 - HG3 LYS+ 20 57.21 +/-15.97 0.000% * 0.1847% (0.43 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1403 (1.51, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 1.5, residual support = 25.7: HG12 ILE 9 - HG3 LYS+ 20 2.66 +/- 0.20 99.527% * 93.9689% (0.78 1.50 25.75) = 99.998% kept QD LYS+ 21 - HG3 LYS+ 20 8.31 +/- 0.19 0.117% * 0.8399% (0.53 0.02 121.36) = 0.001% HB2 LYS+ 21 - HG3 LYS+ 20 7.05 +/- 0.32 0.322% * 0.2891% (0.18 0.02 121.36) = 0.001% QG LYS+ 33 - HG3 LYS+ 20 11.12 +/- 0.69 0.021% * 0.9428% (0.59 0.02 0.02) = 0.000% QD LYS+ 32 - HG3 LYS+ 20 13.38 +/- 0.37 0.007% * 1.1262% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 47 - HG3 LYS+ 20 15.63 +/- 0.36 0.003% * 1.0845% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.20 +/- 0.29 0.001% * 1.1054% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG3 LYS+ 20 19.17 +/- 0.31 0.001% * 0.2003% (0.13 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 20 53.03 +/-14.68 0.000% * 0.4429% (0.28 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1404 (1.78, 1.11, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 6.31, residual support = 186.2: O HD2 LYS+ 20 - HG3 LYS+ 20 2.67 +/- 0.13 99.959% * 98.9199% (0.81 6.31 186.20) = 100.000% kept QB ARG+ 78 - HG3 LYS+ 20 10.44 +/- 0.21 0.030% * 0.0554% (0.14 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 20 16.10 +/- 0.14 0.002% * 0.2921% (0.75 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 LYS+ 20 16.17 +/- 0.33 0.002% * 0.2838% (0.73 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 LYS+ 20 13.27 +/- 0.19 0.007% * 0.0704% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 LYS+ 20 21.58 +/- 0.21 0.000% * 0.3157% (0.81 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 20 32.98 +/-10.26 0.000% * 0.0626% (0.16 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1405 (2.02, 1.11, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.688, support = 2.16, residual support = 14.6: T QB MET 18 - HG3 LYS+ 20 3.60 +/- 0.17 67.714% * 46.9848% (0.75 1.93 8.81) = 86.698% kept HB2 GLU- 19 - HG3 LYS+ 20 5.28 +/- 0.09 6.853% * 39.2942% (0.20 5.98 73.53) = 7.338% kept T HB ILE 9 - HG3 LYS+ 20 4.33 +/- 0.18 22.680% * 9.6025% (0.40 0.75 25.75) = 5.935% kept HB3 LYS+ 34 - HG3 LYS+ 20 6.58 +/- 0.29 1.938% * 0.3407% (0.53 0.02 0.02) = 0.018% T HB ILE 79 - HG3 LYS+ 20 7.70 +/- 0.25 0.728% * 0.5220% (0.81 0.02 0.02) = 0.010% HG3 MET 46 - HG3 LYS+ 20 13.30 +/- 0.29 0.027% * 0.3824% (0.59 0.02 0.02) = 0.000% HB3 MET 26 - HG3 LYS+ 20 12.23 +/- 0.14 0.044% * 0.0922% (0.14 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 20 18.15 +/- 0.75 0.004% * 0.4723% (0.73 0.02 0.02) = 0.000% HG3 GLN 49 - HG3 LYS+ 20 16.78 +/- 0.27 0.007% * 0.2771% (0.43 0.02 0.02) = 0.000% QB LYS+ 99 - HG3 LYS+ 20 22.90 +/- 2.80 0.001% * 0.5220% (0.81 0.02 0.02) = 0.000% QG MET 96 - HG3 LYS+ 20 22.08 +/- 1.47 0.001% * 0.3824% (0.59 0.02 0.02) = 0.000% HB VAL 97 - HG3 LYS+ 20 24.03 +/- 2.74 0.001% * 0.4217% (0.65 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 20 26.40 +/- 4.64 0.001% * 0.1976% (0.30 0.02 0.02) = 0.000% HB VAL 114 - HG3 LYS+ 20 47.59 +/-14.27 0.000% * 0.5082% (0.78 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.85, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.201, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HG3 LYS+ 20 16.54 +/- 0.68 43.531% * 66.6708% (0.25 0.02 0.02) = 60.662% kept HB3 ASN 12 - HG3 LYS+ 20 15.82 +/- 0.19 56.469% * 33.3292% (0.13 0.02 0.02) = 39.338% kept Distance limit 4.57 A violated in 20 structures by 9.80 A, eliminated. Peak unassigned. Peak 1407 (4.51, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.181, support = 7.26, residual support = 186.2: O T HA LYS+ 20 - HG3 LYS+ 20 2.53 +/- 0.04 99.966% * 92.2506% (0.18 7.26 186.20) = 100.000% kept T HB THR 11 - HG3 LYS+ 20 10.79 +/- 0.14 0.017% * 1.0797% (0.77 0.02 0.02) = 0.000% T HA THR 14 - HG3 LYS+ 20 13.35 +/- 0.21 0.005% * 1.0236% (0.73 0.02 0.02) = 0.000% HA PRO 23 - HG3 LYS+ 20 12.64 +/- 0.09 0.006% * 0.5117% (0.36 0.02 0.02) = 0.000% T HA THR 41 - HG3 LYS+ 20 16.32 +/- 0.26 0.001% * 0.6462% (0.46 0.02 0.02) = 0.000% HA ALA 13 - HG3 LYS+ 20 15.44 +/- 0.14 0.002% * 0.3173% (0.23 0.02 0.02) = 0.000% HA THR 62 - HG3 LYS+ 20 18.13 +/- 0.87 0.001% * 0.6462% (0.46 0.02 0.02) = 0.000% T HA ASP- 93 - HG3 LYS+ 20 21.68 +/- 0.66 0.000% * 1.1388% (0.81 0.02 0.02) = 0.000% HA ASP- 90 - HG3 LYS+ 20 22.37 +/- 0.92 0.000% * 0.8288% (0.59 0.02 0.02) = 0.000% HA MET 96 - HG3 LYS+ 20 24.05 +/- 1.60 0.000% * 1.1313% (0.81 0.02 0.02) = 0.000% HA SER 45 - HG3 LYS+ 20 19.09 +/- 0.27 0.001% * 0.2259% (0.16 0.02 0.02) = 0.000% HA PHE 91 - HG3 LYS+ 20 22.58 +/- 1.83 0.000% * 0.1999% (0.14 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.11, 1.30, 25.04 ppm): 36 chemical-shift based assignments, quality = 0.354, support = 6.11, residual support = 186.2: O T HG3 LYS+ 20 - HG2 LYS+ 20 1.75 +/- 0.00 90.816% * 57.2485% (0.36 6.06 186.20) = 93.725% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.58 +/- 0.02 8.984% * 38.7462% (0.22 6.75 186.20) = 6.275% kept HB3 LYS+ 20 - QG LYS+ 21 6.02 +/- 0.18 0.056% * 0.1332% (0.26 0.02 121.36) = 0.000% QG2 THR 11 - HG2 LYS+ 20 6.48 +/- 0.12 0.036% * 0.1826% (0.35 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 21 6.26 +/- 1.15 0.064% * 0.0985% (0.19 0.02 0.02) = 0.000% T HG3 LYS+ 20 - QG LYS+ 21 7.67 +/- 0.37 0.014% * 0.2191% (0.42 0.02 121.36) = 0.000% QG2 THR 14 - HG2 LYS+ 20 8.18 +/- 0.25 0.009% * 0.0778% (0.15 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 20 9.46 +/- 0.14 0.004% * 0.1722% (0.33 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 21 8.53 +/- 0.33 0.007% * 0.0678% (0.13 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 21 11.99 +/- 0.27 0.001% * 0.2119% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG2 LYS+ 20 10.12 +/- 0.85 0.003% * 0.0584% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 92 12.64 +/- 0.95 0.001% * 0.2128% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG2 LYS+ 20 11.75 +/- 0.45 0.001% * 0.1515% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 21 12.82 +/- 0.37 0.001% * 0.1998% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 92 14.50 +/- 1.41 0.000% * 0.2418% (0.47 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 92 14.92 +/- 1.14 0.000% * 0.2564% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 21 12.12 +/- 0.74 0.001% * 0.0678% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 21 14.28 +/- 0.72 0.000% * 0.1759% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 99 13.89 +/- 2.66 0.001% * 0.0592% (0.11 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 21 13.45 +/- 0.38 0.000% * 0.0903% (0.17 0.02 0.02) = 0.000% QG2 THR 2 - HG2 LYS+ 20 13.65 +/- 1.30 0.000% * 0.0848% (0.16 0.02 0.02) = 0.000% HB3 LEU 68 - HG2 LYS+ 20 13.30 +/- 0.41 0.000% * 0.0584% (0.11 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 92 16.79 +/- 1.35 0.000% * 0.1092% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 92 18.34 +/- 2.26 0.000% * 0.0820% (0.16 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 99 18.90 +/- 2.88 0.000% * 0.0713% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 20 - QG LYS+ 92 22.36 +/- 1.45 0.000% * 0.2651% (0.51 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 92 19.02 +/- 1.77 0.000% * 0.0820% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 92 21.02 +/- 1.49 0.000% * 0.1612% (0.31 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 99 20.47 +/- 3.69 0.000% * 0.0331% (0.06 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 99 21.32 +/- 2.56 0.000% * 0.0673% (0.13 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 92 23.24 +/- 1.32 0.000% * 0.1191% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 20 - QG LYS+ 99 23.46 +/- 3.05 0.000% * 0.0738% (0.14 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 99 21.16 +/- 2.92 0.000% * 0.0304% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 99 22.06 +/- 2.93 0.000% * 0.0448% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 99 21.03 +/- 3.03 0.000% * 0.0228% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 99 25.61 +/- 2.77 0.000% * 0.0228% (0.04 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1410 (1.12, 1.35, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.826, support = 5.39, residual support = 186.2: O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 90.974% * 48.5206% (0.85 5.16 186.20) = 90.679% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 2.58 +/- 0.02 8.984% * 50.5030% (0.60 7.66 186.20) = 9.321% kept QG2 THR 11 - HB2 LYS+ 20 7.10 +/- 0.11 0.021% * 0.1087% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LYS+ 20 8.53 +/- 0.88 0.008% * 0.1467% (0.66 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LYS+ 20 8.78 +/- 0.21 0.006% * 0.1665% (0.75 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LYS+ 20 8.91 +/- 0.12 0.005% * 0.1701% (0.77 0.02 0.02) = 0.000% HB3 LEU 68 - HB2 LYS+ 20 11.81 +/- 0.44 0.001% * 0.1467% (0.66 0.02 0.02) = 0.000% QG2 THR 2 - HB2 LYS+ 20 12.90 +/- 1.18 0.001% * 0.1722% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 20 12.33 +/- 0.66 0.001% * 0.0655% (0.30 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1411 (4.51, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.356, support = 6.97, residual support = 186.2: O T HA LYS+ 20 - HB2 LYS+ 20 2.99 +/- 0.02 99.885% * 95.5543% (0.36 6.97 186.20) = 99.999% kept HB THR 11 - HB2 LYS+ 20 10.52 +/- 0.14 0.053% * 0.6655% (0.87 0.02 0.02) = 0.000% HA PRO 23 - HB2 LYS+ 20 11.29 +/- 0.09 0.034% * 0.4582% (0.60 0.02 0.02) = 0.000% HA THR 14 - HB2 LYS+ 20 13.90 +/- 0.26 0.010% * 0.4582% (0.60 0.02 0.02) = 0.000% HA THR 41 - HB2 LYS+ 20 16.62 +/- 0.23 0.003% * 0.5341% (0.69 0.02 0.02) = 0.000% HA THR 62 - HB2 LYS+ 20 16.26 +/- 0.89 0.004% * 0.2275% (0.30 0.02 0.02) = 0.000% T HA ASP- 93 - HB2 LYS+ 20 20.08 +/- 0.60 0.001% * 0.6309% (0.82 0.02 0.02) = 0.000% HA SER 45 - HB2 LYS+ 20 18.27 +/- 0.26 0.002% * 0.2503% (0.33 0.02 0.02) = 0.000% HA ALA 13 - HB2 LYS+ 20 15.65 +/- 0.14 0.005% * 0.0903% (0.12 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 20 22.71 +/- 1.48 0.001% * 0.5786% (0.75 0.02 0.02) = 0.000% HA ASP- 90 - HB2 LYS+ 20 21.23 +/- 0.91 0.001% * 0.3247% (0.42 0.02 0.02) = 0.000% HA PHE 91 - HB2 LYS+ 20 21.08 +/- 1.89 0.001% * 0.2275% (0.30 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.51, 1.12, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 6.98, residual support = 186.2: O T HA LYS+ 20 - HB3 LYS+ 20 2.67 +/- 0.03 99.936% * 95.5619% (0.36 6.98 186.20) = 100.000% kept HA PRO 23 - HB3 LYS+ 20 9.96 +/- 0.06 0.037% * 0.4574% (0.60 0.02 0.02) = 0.000% T HB THR 11 - HB3 LYS+ 20 11.51 +/- 0.15 0.016% * 0.6644% (0.87 0.02 0.02) = 0.000% T HA THR 14 - HB3 LYS+ 20 15.29 +/- 0.24 0.003% * 0.4574% (0.60 0.02 0.02) = 0.000% T HA THR 41 - HB3 LYS+ 20 16.74 +/- 0.23 0.002% * 0.5332% (0.70 0.02 0.02) = 0.000% HA THR 62 - HB3 LYS+ 20 15.99 +/- 0.84 0.002% * 0.2271% (0.30 0.02 0.02) = 0.000% T HA ASP- 93 - HB3 LYS+ 20 19.92 +/- 0.60 0.001% * 0.6299% (0.82 0.02 0.02) = 0.000% HA SER 45 - HB3 LYS+ 20 18.19 +/- 0.30 0.001% * 0.2499% (0.33 0.02 0.02) = 0.000% HA MET 96 - HB3 LYS+ 20 21.89 +/- 1.52 0.000% * 0.5776% (0.75 0.02 0.02) = 0.000% HA ALA 13 - HB3 LYS+ 20 16.82 +/- 0.14 0.002% * 0.0901% (0.12 0.02 0.02) = 0.000% HA ASP- 90 - HB3 LYS+ 20 21.73 +/- 0.89 0.000% * 0.3241% (0.42 0.02 0.02) = 0.000% HA PHE 91 - HB3 LYS+ 20 21.43 +/- 1.90 0.000% * 0.2271% (0.30 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.52, 1.30, 25.04 ppm): 48 chemical-shift based assignments, quality = 0.257, support = 5.76, residual support = 147.3: O T HA LYS+ 20 - HG2 LYS+ 20 3.58 +/- 0.02 45.666% * 31.7769% (0.24 6.63 186.20) = 74.257% kept HA PHE 91 - QG LYS+ 92 4.57 +/- 0.64 13.852% * 15.6504% (0.29 2.66 9.13) = 11.094% kept HA ASP- 93 - QG LYS+ 92 5.06 +/- 0.74 8.766% * 18.5118% (0.39 2.33 4.98) = 8.304% kept HA LYS+ 20 - QG LYS+ 21 5.51 +/- 0.39 4.025% * 30.3916% (0.27 5.47 121.36) = 6.260% kept HA PRO 23 - QG LYS+ 21 4.99 +/- 0.64 7.625% * 0.1542% (0.38 0.02 0.02) = 0.060% HA TYR 100 - QG LYS+ 99 4.31 +/- 0.30 16.310% * 0.0114% (0.03 0.02 6.43) = 0.010% HA SER 45 - QG LYS+ 92 8.60 +/- 1.73 1.175% * 0.1261% (0.31 0.02 0.02) = 0.008% HA ASP- 90 - QG LYS+ 92 7.18 +/- 0.86 0.966% * 0.0578% (0.14 0.02 0.12) = 0.003% HA THR 62 - QG LYS+ 92 8.43 +/- 1.64 0.836% * 0.0364% (0.09 0.02 0.02) = 0.002% HB THR 11 - HG2 LYS+ 20 9.74 +/- 0.14 0.113% * 0.1328% (0.33 0.02 0.02) = 0.001% HA SER 45 - QG LYS+ 99 13.60 +/- 4.53 0.357% * 0.0351% (0.09 0.02 0.02) = 0.001% HA MET 96 - QG LYS+ 92 11.27 +/- 1.13 0.060% * 0.1345% (0.33 0.02 0.02) = 0.000% HA PRO 23 - HG2 LYS+ 20 12.41 +/- 0.12 0.026% * 0.1328% (0.33 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 99 10.47 +/- 0.62 0.078% * 0.0374% (0.09 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 92 15.49 +/- 1.77 0.011% * 0.2007% (0.49 0.02 0.02) = 0.000% HA THR 41 - HG2 LYS+ 20 14.92 +/- 0.25 0.009% * 0.1429% (0.35 0.02 0.02) = 0.000% HA THR 14 - HG2 LYS+ 20 13.16 +/- 0.24 0.019% * 0.0664% (0.16 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 92 16.24 +/- 1.27 0.006% * 0.1865% (0.46 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 99 17.04 +/- 4.62 0.017% * 0.0558% (0.14 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 99 14.71 +/- 2.76 0.020% * 0.0442% (0.11 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 21 16.05 +/- 0.30 0.006% * 0.1542% (0.38 0.02 0.02) = 0.000% HA SER 45 - HG2 LYS+ 20 17.39 +/- 0.27 0.003% * 0.0898% (0.22 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 92 18.57 +/- 3.15 0.006% * 0.0412% (0.10 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 21 20.58 +/- 0.20 0.001% * 0.1659% (0.41 0.02 0.02) = 0.000% T HA ASP- 93 - HG2 LYS+ 20 20.00 +/- 0.67 0.002% * 0.1132% (0.28 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 99 19.01 +/- 3.87 0.005% * 0.0328% (0.08 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 21 19.05 +/- 0.53 0.002% * 0.0771% (0.19 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 21 21.32 +/- 0.47 0.001% * 0.1314% (0.32 0.02 0.02) = 0.000% HA THR 62 - HG2 LYS+ 20 16.53 +/- 0.87 0.005% * 0.0259% (0.06 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 21 21.01 +/- 0.38 0.001% * 0.1043% (0.26 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 92 23.44 +/- 1.59 0.001% * 0.1865% (0.46 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 21 17.23 +/- 0.74 0.004% * 0.0301% (0.07 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 21 21.85 +/- 1.24 0.001% * 0.1112% (0.27 0.02 0.02) = 0.000% HA PHE 91 - HG2 LYS+ 20 21.04 +/- 1.82 0.001% * 0.0838% (0.21 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 99 21.99 +/- 3.76 0.002% * 0.0519% (0.13 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 99 15.47 +/- 1.88 0.009% * 0.0101% (0.02 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 92 21.65 +/- 1.28 0.001% * 0.0932% (0.23 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 92 23.32 +/- 1.52 0.001% * 0.1345% (0.33 0.02 0.02) = 0.000% HA MET 96 - HG2 LYS+ 20 22.39 +/- 1.60 0.001% * 0.0958% (0.24 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 99 21.89 +/- 3.64 0.002% * 0.0519% (0.13 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 21 23.42 +/- 1.76 0.001% * 0.0973% (0.24 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 99 19.61 +/- 4.10 0.004% * 0.0161% (0.04 0.02 0.02) = 0.000% HA ASP- 90 - HG2 LYS+ 20 20.88 +/- 0.94 0.001% * 0.0412% (0.10 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 99 23.94 +/- 3.05 0.001% * 0.0374% (0.09 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 21 24.28 +/- 0.82 0.000% * 0.0478% (0.12 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 21 25.27 +/- 2.74 0.000% * 0.0340% (0.08 0.02 0.02) = 0.000% HA TYR 100 - HG2 LYS+ 20 25.28 +/- 2.65 0.000% * 0.0293% (0.07 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 99 27.41 +/- 3.96 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1414 (2.85, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0219, support = 1.45, residual support = 6.43: HB3 TYR 100 - QG LYS+ 99 2.95 +/- 0.24 99.958% * 62.4893% (0.02 1.45 6.43) = 99.995% kept HB2 ASP- 83 - QG LYS+ 92 13.52 +/- 1.44 0.020% * 10.5330% (0.27 0.02 0.02) = 0.003% HB2 ASP- 83 - HG2 LYS+ 20 15.17 +/- 0.66 0.006% * 7.5005% (0.19 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 99 18.76 +/- 4.68 0.012% * 2.9299% (0.07 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 21 20.78 +/- 0.54 0.001% * 8.7055% (0.22 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 92 18.89 +/- 3.34 0.002% * 3.0890% (0.08 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 21 25.16 +/- 3.08 0.000% * 2.5531% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 LYS+ 20 25.28 +/- 3.19 0.000% * 2.1997% (0.06 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 3.83, residual support = 25.7: HG12 ILE 9 - HB2 LYS+ 20 2.09 +/- 0.20 99.954% * 97.0567% (0.69 3.83 25.75) = 100.000% kept QD LYS+ 21 - HB2 LYS+ 20 8.05 +/- 0.15 0.035% * 0.5491% (0.75 0.02 121.36) = 0.000% QD LYS+ 32 - HB2 LYS+ 20 12.26 +/- 0.51 0.003% * 0.6275% (0.86 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 LYS+ 20 11.11 +/- 0.71 0.006% * 0.3081% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 20 14.73 +/- 0.28 0.001% * 0.5207% (0.71 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB2 LYS+ 20 14.28 +/- 0.39 0.001% * 0.3840% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB2 LYS+ 20 17.05 +/- 0.35 0.000% * 0.1954% (0.27 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 20 54.04 +/-14.49 0.000% * 0.3584% (0.49 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.352, support = 6.05, residual support = 173.0: O T HD3 LYS+ 20 - HB3 LYS+ 20 2.84 +/- 0.41 76.213% * 75.1112% (0.36 6.39 186.20) = 91.753% kept HG12 ILE 9 - HB3 LYS+ 20 3.53 +/- 0.12 23.453% * 21.9314% (0.30 2.25 25.75) = 8.244% kept QD LYS+ 21 - HB3 LYS+ 20 7.22 +/- 0.12 0.296% * 0.5517% (0.84 0.02 121.36) = 0.003% QD LYS+ 32 - HB3 LYS+ 20 11.74 +/- 0.48 0.016% * 0.4578% (0.70 0.02 0.02) = 0.000% HG LEU 61 - HB3 LYS+ 20 13.35 +/- 0.37 0.008% * 0.2350% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 15.28 +/- 0.31 0.003% * 0.4346% (0.66 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB3 LYS+ 20 16.26 +/- 0.31 0.002% * 0.4369% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LYS+ 20 15.39 +/- 0.48 0.003% * 0.1765% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 20 14.86 +/- 0.36 0.004% * 0.1131% (0.17 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LYS+ 20 53.47 +/-14.19 0.000% * 0.5517% (0.84 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1417 (0.86, 1.35, 38.31 ppm): 13 chemical-shift based assignments, quality = 0.596, support = 3.26, residual support = 25.7: QD1 ILE 9 - HB2 LYS+ 20 1.98 +/- 0.09 98.437% * 93.9370% (0.60 3.26 25.75) = 99.992% kept QG2 ILE 9 - HB2 LYS+ 20 4.44 +/- 0.11 0.791% * 0.4757% (0.49 0.02 25.75) = 0.004% T QD1 LEU 7 - HB2 LYS+ 20 5.07 +/- 0.27 0.392% * 0.6728% (0.69 0.02 17.92) = 0.003% QG2 ILE 79 - HB2 LYS+ 20 5.23 +/- 0.23 0.307% * 0.2336% (0.24 0.02 0.02) = 0.001% T QD1 LEU 68 - HB2 LYS+ 20 7.88 +/- 0.40 0.027% * 0.7756% (0.80 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LYS+ 20 8.12 +/- 0.85 0.024% * 0.8108% (0.84 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LYS+ 20 8.91 +/- 0.12 0.012% * 0.6390% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LYS+ 20 10.83 +/- 0.31 0.004% * 0.8108% (0.84 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LYS+ 20 10.74 +/- 0.28 0.004% * 0.4420% (0.46 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LYS+ 20 13.65 +/- 0.25 0.001% * 0.2593% (0.27 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 20 15.89 +/- 0.39 0.000% * 0.5096% (0.53 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 20 15.93 +/- 0.22 0.000% * 0.1471% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LYS+ 20 41.49 +/-11.57 0.000% * 0.2866% (0.30 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1418 (1.33, 4.51, 54.16 ppm): 22 chemical-shift based assignments, quality = 0.264, support = 6.86, residual support = 186.2: O HB2 LYS+ 20 - HA LYS+ 20 2.99 +/- 0.02 69.486% * 39.4201% (0.23 6.97 186.20) = 67.202% kept O HG2 LYS+ 20 - HA LYS+ 20 3.58 +/- 0.02 23.402% * 57.1030% (0.34 6.63 186.20) = 32.785% kept HB3 LYS+ 21 - HA LYS+ 20 4.50 +/- 0.35 6.483% * 0.0700% (0.14 0.02 121.36) = 0.011% HG3 ARG+ 47 - HA ASP- 93 8.11 +/- 1.13 0.406% * 0.1024% (0.20 0.02 0.02) = 0.001% HB3 LEU 28 - HA ASP- 93 8.76 +/- 0.69 0.123% * 0.2234% (0.45 0.02 0.02) = 0.001% HB3 LEU 35 - HA LYS+ 20 10.25 +/- 0.28 0.043% * 0.1764% (0.35 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 93 13.55 +/- 0.77 0.008% * 0.3484% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 20 11.16 +/- 0.11 0.026% * 0.0607% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 93 14.97 +/- 0.46 0.004% * 0.1956% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 93 17.27 +/- 0.50 0.002% * 0.3554% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 14.98 +/- 0.74 0.005% * 0.1198% (0.24 0.02 0.02) = 0.000% HB3 LEU 28 - HA LYS+ 20 15.17 +/- 0.44 0.004% * 0.1131% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 20 16.94 +/- 0.39 0.002% * 0.1800% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 93 20.00 +/- 0.67 0.001% * 0.3400% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 20 17.18 +/- 0.25 0.002% * 0.0991% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 93 20.08 +/- 0.60 0.001% * 0.2234% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 20 18.53 +/- 0.30 0.001% * 0.0519% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA ASP- 93 24.36 +/- 0.52 0.000% * 0.1382% (0.28 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 20 33.75 +/-10.58 0.000% * 0.0519% (0.10 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 93 36.29 +/- 4.84 0.000% * 0.1024% (0.20 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 20 57.30 +/-16.46 0.000% * 0.1764% (0.35 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 93 62.41 +/-10.81 0.000% * 0.3484% (0.70 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1419 (1.12, 4.51, 54.16 ppm): 18 chemical-shift based assignments, quality = 0.31, support = 7.12, residual support = 186.2: O T HB3 LYS+ 20 - HA LYS+ 20 2.67 +/- 0.03 42.124% * 56.0982% (0.36 6.98 186.20) = 50.009% kept O T HG3 LYS+ 20 - HA LYS+ 20 2.53 +/- 0.04 57.782% * 40.8817% (0.26 7.26 186.20) = 49.991% kept T QG2 THR 11 - HA LYS+ 20 9.08 +/- 0.10 0.027% * 0.0928% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA ASP- 93 9.75 +/- 0.62 0.019% * 0.1104% (0.25 0.02 0.02) = 0.000% QG2 THR 14 - HA LYS+ 20 10.39 +/- 0.12 0.012% * 0.1422% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LYS+ 20 11.09 +/- 0.91 0.009% * 0.1253% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 20 11.16 +/- 0.11 0.008% * 0.1453% (0.33 0.02 0.02) = 0.000% QG2 THR 2 - HA LYS+ 20 11.66 +/- 1.34 0.007% * 0.1470% (0.33 0.02 0.02) = 0.000% HB3 LEU 68 - HA LYS+ 20 12.74 +/- 0.28 0.004% * 0.1253% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 14.98 +/- 0.74 0.001% * 0.2869% (0.65 0.02 0.02) = 0.000% T QG2 THR 11 - HA ASP- 93 14.81 +/- 0.62 0.001% * 0.1833% (0.42 0.02 0.02) = 0.000% T QG2 THR 14 - HA ASP- 93 17.31 +/- 1.05 0.001% * 0.2808% (0.64 0.02 0.02) = 0.000% HB3 LEU 68 - HA ASP- 93 17.49 +/- 0.54 0.001% * 0.2474% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LYS+ 20 14.25 +/- 0.52 0.002% * 0.0559% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ASP- 93 18.46 +/- 0.52 0.000% * 0.2474% (0.56 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ASP- 93 19.92 +/- 0.60 0.000% * 0.3173% (0.72 0.02 0.02) = 0.000% T QG2 THR 2 - HA ASP- 93 22.51 +/- 0.56 0.000% * 0.2903% (0.66 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA ASP- 93 21.68 +/- 0.66 0.000% * 0.2224% (0.50 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1420 (1.76, 4.51, 54.16 ppm): 20 chemical-shift based assignments, quality = 0.14, support = 6.93, residual support = 186.2: T HD2 LYS+ 20 - HA LYS+ 20 2.10 +/- 0.12 99.944% * 87.5418% (0.14 6.93 186.20) = 100.000% kept HB2 LEU 61 - HA ASP- 93 8.75 +/- 0.54 0.022% * 0.7530% (0.42 0.02 0.02) = 0.000% QD1 LEU 71 - HA ASP- 93 10.62 +/- 0.32 0.006% * 1.3036% (0.72 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LYS+ 20 9.78 +/- 0.29 0.011% * 0.4890% (0.27 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 20 10.60 +/- 0.21 0.006% * 0.6371% (0.35 0.02 0.02) = 0.000% HB3 LEU 71 - HA ASP- 93 12.88 +/- 0.45 0.002% * 1.0164% (0.56 0.02 0.02) = 0.000% QD1 LEU 71 - HA LYS+ 20 12.76 +/- 0.17 0.002% * 0.6601% (0.36 0.02 0.02) = 0.000% HB2 LEU 37 - HA LYS+ 20 12.32 +/- 0.65 0.003% * 0.3543% (0.20 0.02 0.02) = 0.000% QB ARG+ 78 - HA ASP- 93 17.61 +/- 0.65 0.000% * 1.2581% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA ASP- 93 14.93 +/- 0.46 0.001% * 0.4537% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ASP- 93 17.56 +/- 0.84 0.000% * 0.9658% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 20 16.38 +/- 0.27 0.000% * 0.5147% (0.28 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 20 16.39 +/- 0.31 0.000% * 0.3813% (0.21 0.02 0.02) = 0.000% HB2 LEU 37 - HA ASP- 93 19.06 +/- 0.97 0.000% * 0.6997% (0.39 0.02 0.02) = 0.000% QB GLU- 3 - HA LYS+ 20 14.18 +/- 0.12 0.001% * 0.1039% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 20 - HA ASP- 93 21.82 +/- 0.71 0.000% * 0.4991% (0.28 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 20 33.51 +/-10.18 0.000% * 0.6499% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 20 20.75 +/- 0.19 0.000% * 0.2297% (0.13 0.02 0.02) = 0.000% QB GLU- 3 - HA ASP- 93 22.50 +/- 0.31 0.000% * 0.2052% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HA ASP- 93 35.74 +/- 4.86 0.000% * 1.2835% (0.71 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 5.6, residual support = 48.0: T QE TYR 22 - HB2 LYS+ 20 2.77 +/- 0.17 100.000% *100.0000% (0.72 5.60 48.04) = 100.000% kept Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1422 (7.55, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 10.0, residual support = 121.4: HN LYS+ 21 - HB2 LYS+ 20 4.35 +/- 0.06 100.000% *100.0000% (0.84 10.00 121.36) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 8.52, residual support = 186.2: O HN LYS+ 20 - HB2 LYS+ 20 2.78 +/- 0.03 99.961% * 99.7972% (0.84 8.52 186.20) = 100.000% kept HN LYS+ 32 - HB2 LYS+ 20 10.29 +/- 0.18 0.039% * 0.2028% (0.72 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1424 (6.49, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.7, residual support = 48.0: T QE TYR 22 - HB3 LYS+ 20 2.21 +/- 0.15 100.000% *100.0000% (0.73 6.70 48.04) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.56, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 10.0, residual support = 121.4: HN LYS+ 21 - HB3 LYS+ 20 3.24 +/- 0.12 100.000% *100.0000% (0.87 10.00 121.36) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1426 (8.73, 1.12, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 8.62, residual support = 186.2: O HN LYS+ 20 - HB3 LYS+ 20 3.73 +/- 0.03 99.646% * 99.7996% (0.84 8.62 186.20) = 99.999% kept HN LYS+ 32 - HB3 LYS+ 20 9.56 +/- 0.14 0.354% * 0.2004% (0.73 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1427 (8.73, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 7.93, residual support = 175.9: HN LYS+ 20 - HG2 LYS+ 20 4.70 +/- 0.09 77.313% * 58.9078% (0.35 8.48 186.20) = 84.116% kept HN LYS+ 20 - QG LYS+ 21 6.01 +/- 0.65 21.301% * 40.3671% (0.41 5.01 121.36) = 15.881% kept HN LYS+ 32 - HG2 LYS+ 20 9.94 +/- 0.15 0.867% * 0.1203% (0.30 0.02 0.02) = 0.002% HN LYS+ 32 - QG LYS+ 21 12.16 +/- 0.34 0.266% * 0.1396% (0.35 0.02 0.02) = 0.001% HN LYS+ 32 - QG LYS+ 92 13.94 +/- 1.13 0.133% * 0.1689% (0.43 0.02 0.02) = 0.000% HN LYS+ 32 - QG LYS+ 99 15.07 +/- 2.42 0.110% * 0.0470% (0.12 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 92 22.89 +/- 1.66 0.007% * 0.1951% (0.49 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 99 25.14 +/- 2.96 0.004% * 0.0543% (0.14 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.412, support = 8.39, residual support = 116.0: HN LYS+ 21 - QG LYS+ 21 3.86 +/- 0.10 83.793% * 50.6691% (0.42 8.23 114.97) = 84.208% kept HN LYS+ 21 - HG2 LYS+ 20 5.09 +/- 0.14 16.203% * 49.1405% (0.36 9.26 121.36) = 15.792% kept HN LYS+ 21 - QG LYS+ 92 23.52 +/- 1.49 0.002% * 0.1490% (0.51 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 99 23.40 +/- 3.14 0.002% * 0.0415% (0.14 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1429 (7.55, 1.11, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 8.79, residual support = 121.4: HN LYS+ 21 - HG3 LYS+ 20 4.55 +/- 0.09 100.000% *100.0000% (0.78 8.79 121.36) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 9.09, residual support = 186.2: HN LYS+ 20 - HG3 LYS+ 20 3.78 +/- 0.11 99.879% * 99.7877% (0.81 9.09 186.20) = 100.000% kept HN LYS+ 32 - HG3 LYS+ 20 11.61 +/- 0.15 0.121% * 0.2123% (0.78 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1431 (4.50, 1.78, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 6.93, residual support = 186.2: T HA LYS+ 20 - HD2 LYS+ 20 2.10 +/- 0.12 99.990% * 89.1820% (0.15 6.93 186.20) = 100.000% kept HA PRO 23 - HD2 LYS+ 20 10.67 +/- 0.34 0.006% * 0.5693% (0.34 0.02 0.02) = 0.000% HB THR 11 - HD2 LYS+ 20 12.70 +/- 0.15 0.002% * 1.4476% (0.86 0.02 0.02) = 0.000% HA THR 14 - HD2 LYS+ 20 15.82 +/- 0.30 0.001% * 1.6106% (0.96 0.02 0.02) = 0.000% HA THR 62 - HD2 LYS+ 20 18.05 +/- 0.87 0.000% * 1.1464% (0.68 0.02 0.02) = 0.000% HA THR 41 - HD2 LYS+ 20 17.14 +/- 0.35 0.000% * 0.7482% (0.45 0.02 0.02) = 0.000% HA ALA 13 - HD2 LYS+ 20 17.63 +/- 0.18 0.000% * 0.6263% (0.37 0.02 0.02) = 0.000% T HA ASP- 93 - HD2 LYS+ 20 21.82 +/- 0.71 0.000% * 1.6106% (0.96 0.02 0.02) = 0.000% HA MET 96 - HD2 LYS+ 20 23.25 +/- 1.73 0.000% * 1.6652% (0.99 0.02 0.02) = 0.000% HA ASP- 90 - HD2 LYS+ 20 23.50 +/- 0.96 0.000% * 1.3940% (0.83 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1432 (4.51, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 6.28, residual support = 186.2: HA LYS+ 20 - HD3 LYS+ 20 3.30 +/- 0.31 99.821% * 93.4792% (0.31 6.28 186.20) = 99.999% kept HB THR 11 - HD3 LYS+ 20 11.81 +/- 0.32 0.057% * 0.9558% (0.99 0.02 0.02) = 0.001% HA PRO 23 - HD3 LYS+ 20 11.20 +/- 0.49 0.078% * 0.5459% (0.56 0.02 0.02) = 0.000% HA THR 14 - HD3 LYS+ 20 15.26 +/- 0.24 0.011% * 0.7722% (0.80 0.02 0.02) = 0.000% HA THR 41 - HD3 LYS+ 20 15.85 +/- 0.46 0.010% * 0.6624% (0.68 0.02 0.02) = 0.000% HA THR 62 - HD3 LYS+ 20 17.25 +/- 1.20 0.007% * 0.4323% (0.45 0.02 0.02) = 0.000% HA ASP- 93 - HD3 LYS+ 20 20.86 +/- 1.06 0.002% * 0.9558% (0.99 0.02 0.02) = 0.000% HA MET 96 - HD3 LYS+ 20 22.31 +/- 1.97 0.002% * 0.9122% (0.94 0.02 0.02) = 0.000% HA ALA 13 - HD3 LYS+ 20 16.80 +/- 0.27 0.007% * 0.1908% (0.20 0.02 0.02) = 0.000% HA SER 45 - HD3 LYS+ 20 18.30 +/- 0.64 0.004% * 0.2681% (0.28 0.02 0.02) = 0.000% HA ASP- 90 - HD3 LYS+ 20 22.46 +/- 1.07 0.001% * 0.5849% (0.60 0.02 0.02) = 0.000% HA PHE 91 - HD3 LYS+ 20 22.48 +/- 1.72 0.001% * 0.2405% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.488, support = 0.0192, residual support = 0.0192: HE3 LYS+ 33 - HD3 LYS+ 20 11.27 +/- 1.51 89.014% * 6.9374% (0.13 0.02 0.02) = 53.188% kept HB2 ASP- 83 - HD3 LYS+ 20 16.64 +/- 0.87 9.844% * 50.2459% (0.98 0.02 0.02) = 42.600% kept HB3 TYR 100 - HD3 LYS+ 20 24.67 +/- 3.37 1.142% * 42.8167% (0.83 0.02 0.02) = 4.212% Distance limit 3.63 A violated in 20 structures by 7.42 A, eliminated. Peak unassigned. Peak 1434 (1.78, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 5.31, residual support = 186.2: O HD2 LYS+ 20 - HD3 LYS+ 20 1.75 +/- 0.00 99.965% * 98.4718% (0.98 5.31 186.20) = 100.000% kept HD2 LYS+ 34 - HD3 LYS+ 20 6.83 +/- 0.58 0.033% * 0.0513% (0.13 0.02 0.02) = 0.000% QD1 LEU 71 - HD3 LYS+ 20 12.30 +/- 0.68 0.001% * 0.1421% (0.37 0.02 0.02) = 0.000% QB ARG+ 78 - HD3 LYS+ 20 11.99 +/- 0.19 0.001% * 0.1169% (0.31 0.02 0.02) = 0.000% T HB2 LEU 61 - HD3 LYS+ 20 15.65 +/- 0.71 0.000% * 0.3754% (0.99 0.02 0.02) = 0.000% QB GLU- 3 - HD3 LYS+ 20 15.04 +/- 0.48 0.000% * 0.2894% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 LYS+ 20 20.14 +/- 0.85 0.000% * 0.3655% (0.96 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 20 16.23 +/- 0.83 0.000% * 0.0584% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - HD3 LYS+ 20 31.58 +/- 9.69 0.000% * 0.1292% (0.34 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.30, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 4.89, residual support = 186.2: O HG2 LYS+ 20 - HD3 LYS+ 20 2.50 +/- 0.20 99.310% * 90.7156% (0.25 4.89 186.20) = 99.991% kept HB3 LYS+ 21 - HD3 LYS+ 20 6.49 +/- 0.43 0.399% * 1.1907% (0.80 0.02 121.36) = 0.005% QG LYS+ 21 - HD3 LYS+ 20 7.17 +/- 0.31 0.197% * 1.2420% (0.83 0.02 121.36) = 0.003% HB3 LEU 31 - HD3 LYS+ 20 8.92 +/- 0.90 0.050% * 1.0214% (0.68 0.02 0.02) = 0.001% HG13 ILE 79 - HD3 LYS+ 20 9.98 +/- 0.56 0.025% * 0.5072% (0.34 0.02 0.02) = 0.000% HG12 ILE 48 - HD3 LYS+ 20 12.99 +/- 0.83 0.005% * 1.4870% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 11.41 +/- 0.20 0.012% * 0.5971% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 LYS+ 20 17.79 +/- 0.58 0.001% * 0.5402% (0.36 0.02 0.02) = 0.000% QG LYS+ 92 - HD3 LYS+ 20 21.92 +/- 1.38 0.000% * 1.4837% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 58 - HD3 LYS+ 20 17.96 +/- 0.64 0.001% * 0.2943% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - HD3 LYS+ 20 21.63 +/- 3.29 0.000% * 0.5072% (0.34 0.02 0.02) = 0.000% QB ALA 116 - HD3 LYS+ 20 43.50 +/-11.55 0.000% * 0.4134% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 6.28, residual support = 186.2: O T HB3 LYS+ 20 - HD3 LYS+ 20 2.84 +/- 0.41 56.102% * 79.9501% (0.76 6.39 186.20) = 84.738% kept O HG3 LYS+ 20 - HD3 LYS+ 20 2.88 +/- 0.31 43.845% * 18.4244% (0.20 5.69 186.20) = 15.262% kept QG2 THR 14 - HD3 LYS+ 20 10.00 +/- 0.34 0.022% * 0.3022% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 11.41 +/- 0.20 0.010% * 0.2801% (0.85 0.02 0.02) = 0.000% HG3 ARG+ 78 - HD3 LYS+ 20 12.17 +/- 0.86 0.008% * 0.3209% (0.98 0.02 0.02) = 0.000% QG2 THR 2 - HD3 LYS+ 20 12.30 +/- 1.52 0.008% * 0.2936% (0.89 0.02 0.02) = 0.000% HB3 LEU 68 - HD3 LYS+ 20 13.11 +/- 0.73 0.005% * 0.3209% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 74 - HD3 LYS+ 20 17.76 +/- 0.74 0.001% * 0.0573% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HD3 LYS+ 20 32.62 +/- 9.96 0.000% * 0.0505% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.79, 1.12, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.597, support = 6.98, residual support = 186.2: O HD2 LYS+ 20 - HB3 LYS+ 20 2.64 +/- 0.22 99.980% * 99.0057% (0.60 6.98 186.20) = 100.000% kept QB GLU- 3 - HB3 LYS+ 20 13.72 +/- 0.14 0.006% * 0.3906% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 LYS+ 20 13.85 +/- 0.28 0.005% * 0.2010% (0.42 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LYS+ 20 13.03 +/- 0.48 0.008% * 0.1029% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 20 18.61 +/- 0.20 0.001% * 0.2998% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1438 (7.55, 1.78, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 9.6, residual support = 121.4: HN LYS+ 21 - HD2 LYS+ 20 2.78 +/- 0.24 100.000% *100.0000% (0.92 9.60 121.36) = 100.000% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.14, residual support = 121.4: HN LYS+ 21 - HD3 LYS+ 20 3.98 +/- 0.30 100.000% *100.0000% (0.92 8.14 121.36) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 6.46, residual support = 44.3: HA ASP- 6 - HA LYS+ 21 2.56 +/- 0.16 99.639% * 99.2460% (0.67 6.46 44.32) = 99.999% kept HA GLU- 19 - HA LYS+ 21 6.60 +/- 0.06 0.356% * 0.3703% (0.81 0.02 4.69) = 0.001% HA ILE 48 - HA LYS+ 21 13.75 +/- 0.24 0.004% * 0.3837% (0.84 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1441 (1.48, 5.38, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.811, support = 5.26, residual support = 115.0: O T HB2 LYS+ 21 - HA LYS+ 21 2.56 +/- 0.26 99.606% * 98.6783% (0.81 5.26 114.97) = 99.999% kept HG12 ILE 9 - HA LYS+ 21 7.27 +/- 0.20 0.236% * 0.1892% (0.41 0.02 0.65) = 0.000% HG12 ILE 79 - HA LYS+ 21 7.81 +/- 0.24 0.146% * 0.1892% (0.41 0.02 0.02) = 0.000% QG LYS+ 33 - HA LYS+ 21 12.58 +/- 0.82 0.009% * 0.3113% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 15.36 +/- 0.21 0.002% * 0.3649% (0.79 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA LYS+ 21 17.99 +/- 0.46 0.001% * 0.2670% (0.58 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.29, 5.38, 54.81 ppm): 10 chemical-shift based assignments, quality = 0.745, support = 5.33, residual support = 115.0: O T QG LYS+ 21 - HA LYS+ 21 2.50 +/- 0.19 68.649% * 61.0565% (0.81 5.35 114.97) = 78.043% kept O T HB3 LYS+ 21 - HA LYS+ 21 2.88 +/- 0.25 31.237% * 37.7524% (0.51 5.26 114.97) = 21.957% kept HG13 ILE 79 - HA LYS+ 21 7.87 +/- 0.22 0.072% * 0.1245% (0.44 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 21 8.96 +/- 0.43 0.034% * 0.2053% (0.73 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 12.29 +/- 0.12 0.005% * 0.0981% (0.35 0.02 0.02) = 0.000% HG12 ILE 48 - HA LYS+ 21 14.53 +/- 0.52 0.002% * 0.2239% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 15.36 +/- 0.21 0.001% * 0.0802% (0.28 0.02 0.02) = 0.000% T QG LYS+ 92 - HA LYS+ 21 23.12 +/- 1.70 0.000% * 0.2284% (0.81 0.02 0.02) = 0.000% T QG LYS+ 99 - HA LYS+ 21 23.90 +/- 3.10 0.000% * 0.1245% (0.44 0.02 0.02) = 0.000% QB ALA 116 - HA LYS+ 21 45.77 +/-12.67 0.000% * 0.1061% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.64, 5.38, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 4.97, residual support = 55.7: T QG1 VAL 4 - HA LYS+ 21 3.70 +/- 0.17 97.990% * 99.2735% (0.82 4.97 55.67) = 99.996% kept QB ALA 24 - HA LYS+ 21 8.40 +/- 0.09 0.737% * 0.3113% (0.64 0.02 0.02) = 0.002% QD1 LEU 31 - HA LYS+ 21 8.03 +/- 0.58 1.031% * 0.1390% (0.29 0.02 0.02) = 0.001% QD1 ILE 48 - HA LYS+ 21 10.78 +/- 0.33 0.167% * 0.1983% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 12.29 +/- 0.12 0.075% * 0.0779% (0.16 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1444 (1.31, 1.48, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.72, support = 4.1, residual support = 115.0: O HB3 LYS+ 21 - HB2 LYS+ 21 1.75 +/- 0.00 85.145% * 56.5477% (0.76 3.97 114.97) = 88.502% kept O QG LYS+ 21 - HB2 LYS+ 21 2.35 +/- 0.05 14.839% * 42.1518% (0.44 5.12 114.97) = 11.498% kept HG2 LYS+ 20 - HB2 LYS+ 21 7.81 +/- 0.28 0.011% * 0.1415% (0.38 0.02 121.36) = 0.000% HB3 LEU 31 - HB2 LYS+ 21 11.01 +/- 0.39 0.001% * 0.1195% (0.32 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LYS+ 21 10.25 +/- 0.40 0.002% * 0.0449% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 13.70 +/- 0.39 0.000% * 0.1115% (0.30 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LYS+ 21 16.72 +/- 0.55 0.000% * 0.2608% (0.69 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LYS+ 21 13.56 +/- 0.38 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LYS+ 21 17.04 +/- 0.66 0.000% * 0.1195% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 21 17.68 +/- 0.48 0.000% * 0.1160% (0.31 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LYS+ 21 25.13 +/- 1.67 0.000% * 0.2522% (0.67 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LYS+ 21 25.07 +/- 3.32 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LYS+ 21 57.75 +/-17.37 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1445 (0.64, 1.48, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 4.96, residual support = 55.7: T QG1 VAL 4 - HB2 LYS+ 21 3.75 +/- 0.49 99.076% * 99.2717% (0.76 4.96 55.67) = 99.998% kept QB ALA 24 - HB2 LYS+ 21 9.38 +/- 0.36 0.450% * 0.3121% (0.59 0.02 0.02) = 0.001% QD1 LEU 31 - HB2 LYS+ 21 9.94 +/- 0.53 0.340% * 0.1393% (0.26 0.02 0.02) = 0.000% QD1 ILE 48 - HB2 LYS+ 21 12.55 +/- 0.35 0.083% * 0.1988% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 13.70 +/- 0.39 0.051% * 0.0781% (0.15 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1446 (0.65, 1.31, 34.75 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.96, residual support = 55.7: T QG1 VAL 4 - HB3 LYS+ 21 3.67 +/- 0.38 99.612% * 97.4622% (0.25 4.96 55.67) = 99.996% kept QD1 LEU 31 - HB3 LYS+ 21 9.93 +/- 0.56 0.282% * 1.1293% (0.72 0.02 0.02) = 0.003% T QD1 ILE 48 - HB3 LYS+ 21 12.53 +/- 0.35 0.070% * 1.1496% (0.73 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LYS+ 21 14.04 +/- 0.24 0.036% * 0.2589% (0.16 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1447 (1.48, 1.31, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.97, residual support = 115.0: O T HB2 LYS+ 21 - HB3 LYS+ 21 1.75 +/- 0.00 99.989% * 98.5096% (0.72 3.97 114.97) = 100.000% kept HG12 ILE 9 - HB3 LYS+ 21 8.53 +/- 0.30 0.008% * 0.1393% (0.20 0.02 0.65) = 0.000% HG12 ILE 79 - HB3 LYS+ 21 10.45 +/- 0.29 0.002% * 0.3637% (0.53 0.02 0.02) = 0.000% QG LYS+ 33 - HB3 LYS+ 21 12.96 +/- 1.11 0.001% * 0.2836% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 21 18.16 +/- 0.38 0.000% * 0.4792% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 21 20.20 +/- 0.42 0.000% * 0.2246% (0.33 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1448 (2.85, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB3 LYS+ 21 22.49 +/- 0.62 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.99 A, eliminated. Peak unassigned. Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 0.02, residual support = 0.02: HE3 LYS+ 33 - HB2 LYS+ 21 16.34 +/- 0.90 84.020% * 7.7660% (0.12 0.02 0.02) = 46.250% kept HB2 ASP- 83 - HB2 LYS+ 21 22.59 +/- 0.64 12.338% * 48.5742% (0.74 0.02 0.02) = 42.480% kept HB3 TYR 100 - HB2 LYS+ 21 28.72 +/- 3.34 3.642% * 43.6597% (0.67 0.02 0.02) = 11.270% kept Distance limit 5.04 A violated in 20 structures by 10.83 A, eliminated. Peak unassigned. Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 7.18, residual support = 44.3: HA ASP- 6 - HB2 LYS+ 21 3.79 +/- 0.72 96.934% * 99.6383% (0.76 7.18 44.32) = 99.995% kept HA GLU- 19 - HB2 LYS+ 21 7.00 +/- 0.62 3.039% * 0.1585% (0.44 0.02 4.69) = 0.005% HA ILE 48 - HB2 LYS+ 21 15.99 +/- 0.24 0.028% * 0.2032% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.26, residual support = 115.0: O T HA LYS+ 21 - HB2 LYS+ 21 2.56 +/- 0.26 99.731% * 99.7045% (0.76 5.26 114.97) = 99.999% kept HA TYR 5 - HB2 LYS+ 21 6.90 +/- 0.54 0.269% * 0.2955% (0.59 0.02 4.44) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1452 (4.96, 1.31, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 4.5, residual support = 44.3: HA ASP- 6 - HB3 LYS+ 21 4.53 +/- 0.58 94.641% * 99.4237% (0.72 4.50 44.32) = 99.986% kept HA GLU- 19 - HB3 LYS+ 21 7.47 +/- 0.46 5.304% * 0.2525% (0.41 0.02 4.69) = 0.014% T HA ILE 48 - HB3 LYS+ 21 16.11 +/- 0.26 0.055% * 0.3238% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.585, support = 5.26, residual support = 115.0: O T HA LYS+ 21 - HB3 LYS+ 21 2.88 +/- 0.25 99.635% * 99.8681% (0.58 5.26 114.97) = 100.000% kept HA TYR 5 - HB3 LYS+ 21 7.38 +/- 0.48 0.365% * 0.1319% (0.20 0.02 4.44) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1454 (1.29, 1.29, 25.04 ppm): 3 diagonal assignments: * QG LYS+ 21 - QG LYS+ 21 (0.70) kept QG LYS+ 92 - QG LYS+ 92 (0.43) kept QG LYS+ 99 - QG LYS+ 99 (0.38) kept Peak 1455 (5.39, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 5.35, residual support = 115.0: O T HA LYS+ 21 - QG LYS+ 21 2.50 +/- 0.19 97.203% * 98.9421% (0.68 5.35 114.97) = 99.994% kept HA TYR 5 - QG LYS+ 21 4.59 +/- 0.19 2.797% * 0.1987% (0.37 0.02 4.44) = 0.006% T HA LYS+ 21 - QG LYS+ 99 23.90 +/- 3.10 0.000% * 0.2964% (0.55 0.02 0.02) = 0.000% T HA LYS+ 21 - QG LYS+ 92 23.12 +/- 1.70 0.000% * 0.2627% (0.48 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 92 23.78 +/- 2.11 0.000% * 0.1410% (0.26 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 99 25.48 +/- 3.28 0.000% * 0.1591% (0.29 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.95, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.558, support = 8.05, residual support = 44.3: HA ASP- 6 - QG LYS+ 21 3.02 +/- 0.37 99.528% * 98.1291% (0.56 8.05 44.32) = 99.999% kept HA GLU- 19 - QG LYS+ 21 7.63 +/- 0.69 0.397% * 0.2939% (0.67 0.02 4.69) = 0.001% T HA ILE 48 - QG LYS+ 92 11.74 +/- 1.62 0.059% * 0.2162% (0.49 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 21 14.28 +/- 0.22 0.011% * 0.3046% (0.70 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 99 19.02 +/- 2.75 0.003% * 0.2439% (0.56 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 92 23.77 +/- 1.67 0.001% * 0.2086% (0.48 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 92 23.71 +/- 1.90 0.001% * 0.1731% (0.40 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 99 25.55 +/- 3.10 0.000% * 0.1953% (0.45 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 99 26.60 +/- 3.00 0.000% * 0.2353% (0.54 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 1.45, residual support = 6.43: HB3 TYR 100 - QG LYS+ 99 2.95 +/- 0.24 99.890% * 92.1659% (0.48 1.45 6.43) = 99.999% kept HB2 ASP- 83 - QG LYS+ 92 13.52 +/- 1.44 0.020% * 1.2500% (0.48 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 99 18.76 +/- 4.68 0.012% * 1.4100% (0.54 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 99 13.65 +/- 3.31 0.065% * 0.2254% (0.09 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 92 18.89 +/- 3.34 0.002% * 1.1235% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 21 14.64 +/- 0.76 0.008% * 0.2815% (0.11 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 21 20.78 +/- 0.54 0.001% * 1.7610% (0.67 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 21 25.16 +/- 3.08 0.000% * 1.5828% (0.60 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 92 19.12 +/- 1.65 0.002% * 0.1998% (0.08 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1458 (1.29, 1.52, 29.57 ppm): 30 chemical-shift based assignments, quality = 0.675, support = 3.74, residual support = 115.0: O QG LYS+ 21 - QD LYS+ 21 2.09 +/- 0.02 62.290% * 53.5323% (0.76 3.47 114.97) = 68.909% kept O HB3 LYS+ 21 - QD LYS+ 21 2.30 +/- 0.14 35.831% * 41.9840% (0.48 4.33 114.97) = 31.087% kept HG12 ILE 48 - QD LYS+ 32 4.09 +/- 0.56 1.666% * 0.0854% (0.21 0.02 12.17) = 0.003% HB3 LEU 31 - QD LYS+ 32 6.33 +/- 0.79 0.124% * 0.0783% (0.19 0.02 148.14) = 0.000% QB ALA 116 - QD LYS+ 118 6.83 +/- 0.57 0.062% * 0.1546% (0.38 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 21 11.01 +/- 0.55 0.003% * 0.2775% (0.69 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 21 10.94 +/- 0.23 0.003% * 0.1683% (0.42 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 32 10.21 +/- 0.94 0.005% * 0.0871% (0.22 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 32 11.60 +/- 2.21 0.005% * 0.0475% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 32 10.58 +/- 0.75 0.004% * 0.0475% (0.12 0.02 0.25) = 0.000% QG2 THR 10 - QD LYS+ 21 14.10 +/- 0.17 0.001% * 0.1326% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 11.67 +/- 0.54 0.002% * 0.0374% (0.09 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 21 16.59 +/- 0.57 0.000% * 0.3026% (0.75 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 32 13.71 +/- 0.55 0.001% * 0.0871% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 32 13.22 +/- 0.78 0.001% * 0.0306% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 32 15.52 +/- 0.66 0.000% * 0.0548% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 21 17.30 +/- 0.21 0.000% * 0.1084% (0.27 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 21 23.81 +/- 1.43 0.000% * 0.3087% (0.76 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 21 22.88 +/- 3.23 0.000% * 0.1683% (0.42 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 21 40.13 +/-12.34 0.000% * 0.1434% (0.35 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 118 48.24 +/-14.30 0.000% * 0.3328% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 118 53.06 +/-15.61 0.000% * 0.2092% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 118 54.42 +/-12.10 0.000% * 0.2992% (0.74 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 48.73 +/-12.13 0.000% * 0.1430% (0.35 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 118 44.88 +/- 5.46 0.000% * 0.1815% (0.45 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 118 56.12 +/-10.83 0.000% * 0.3263% (0.81 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 118 57.14 +/-13.97 0.000% * 0.1815% (0.45 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 118 54.16 +/- 8.41 0.000% * 0.3328% (0.82 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 32 40.46 +/- 6.24 0.000% * 0.0405% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 118 61.58 +/-13.77 0.000% * 0.1169% (0.29 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1459 (0.65, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 7.67, residual support = 55.7: T QG1 VAL 4 - QD LYS+ 21 2.15 +/- 0.25 96.077% * 95.8497% (0.27 7.67 55.67) = 99.991% kept QD1 ILE 48 - QD LYS+ 32 4.22 +/- 0.48 2.835% * 0.2064% (0.22 0.02 12.17) = 0.006% QD1 LEU 31 - QD LYS+ 32 4.91 +/- 0.73 1.065% * 0.2027% (0.22 0.02 148.14) = 0.002% QD1 LEU 31 - QD LYS+ 21 10.19 +/- 0.48 0.011% * 0.7183% (0.78 0.02 0.02) = 0.000% QD1 ILE 48 - QD LYS+ 21 12.72 +/- 0.29 0.003% * 0.7312% (0.79 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 14.10 +/- 0.17 0.002% * 0.1647% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 11.67 +/- 0.54 0.005% * 0.0465% (0.05 0.02 0.02) = 0.000% T QG1 VAL 4 - QD LYS+ 32 12.74 +/- 0.53 0.003% * 0.0706% (0.08 0.02 0.02) = 0.000% T QG1 VAL 4 - QD LYS+ 118 44.99 +/-13.09 0.000% * 0.2695% (0.29 0.02 0.02) = 0.000% QD1 LEU 31 - QD LYS+ 118 46.18 +/-10.20 0.000% * 0.7745% (0.84 0.02 0.02) = 0.000% QD1 ILE 48 - QD LYS+ 118 46.36 +/- 9.47 0.000% * 0.7884% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 48.73 +/-12.13 0.000% * 0.1776% (0.19 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.136, support = 0.0193, residual support = 18.6: HE3 LYS+ 33 - QD LYS+ 32 8.66 +/- 1.00 68.549% * 1.5516% (0.07 0.02 43.56) = 42.628% kept HB2 ASP- 83 - QD LYS+ 32 10.83 +/- 0.65 19.415% * 4.0253% (0.18 0.02 0.02) = 31.322% kept HB3 TYR 100 - QD LYS+ 32 13.91 +/- 2.60 8.471% * 4.9825% (0.22 0.02 0.02) = 16.917% kept HE3 LYS+ 33 - QD LYS+ 21 15.46 +/- 0.77 2.531% * 5.4974% (0.24 0.02 0.02) = 5.577% kept HB2 ASP- 83 - QD LYS+ 21 22.16 +/- 0.57 0.269% * 14.2621% (0.63 0.02 0.02) = 1.539% HB3 TYR 100 - QD LYS+ 21 26.16 +/- 3.33 0.157% * 17.6536% (0.78 0.02 0.02) = 1.110% HB2 ASP- 54 - QD LYS+ 21 21.08 +/- 0.53 0.362% * 4.9522% (0.22 0.02 0.02) = 0.718% HB2 ASP- 54 - QD LYS+ 32 23.08 +/- 0.79 0.232% * 1.3977% (0.06 0.02 0.02) = 0.130% HB3 TYR 100 - QD LYS+ 118 49.19 +/- 5.72 0.003% * 19.0338% (0.85 0.02 0.02) = 0.025% HE3 LYS+ 33 - QD LYS+ 118 49.97 +/- 9.37 0.008% * 5.9272% (0.26 0.02 0.02) = 0.018% HB2 ASP- 83 - QD LYS+ 118 55.19 +/-10.74 0.002% * 15.3772% (0.68 0.02 0.02) = 0.012% HB2 ASP- 54 - QD LYS+ 118 66.36 +/-16.82 0.001% * 5.3394% (0.24 0.02 0.02) = 0.003% Distance limit 3.18 A violated in 20 structures by 4.91 A, eliminated. Peak unassigned. Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 6.67, residual support = 44.3: HA ASP- 6 - QD LYS+ 21 4.80 +/- 0.18 85.488% * 98.6864% (0.78 6.67 44.32) = 99.985% kept HA ILE 48 - QD LYS+ 32 6.88 +/- 0.60 11.157% * 0.0612% (0.16 0.02 12.17) = 0.008% HA GLU- 19 - QD LYS+ 21 8.34 +/- 0.33 3.143% * 0.1691% (0.45 0.02 4.69) = 0.006% HA ILE 48 - QD LYS+ 21 16.17 +/- 0.21 0.060% * 0.2169% (0.57 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 32 15.32 +/- 0.66 0.085% * 0.0835% (0.22 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 32 15.89 +/- 0.52 0.067% * 0.0477% (0.13 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 118 55.58 +/-16.03 0.000% * 0.3191% (0.85 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 118 54.99 +/-16.10 0.000% * 0.1823% (0.48 0.02 0.02) = 0.000% HA ILE 48 - QD LYS+ 118 57.12 +/-11.83 0.000% * 0.2338% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.775, support = 4.68, residual support = 114.9: HA LYS+ 21 - QD LYS+ 21 4.10 +/- 0.10 92.108% * 98.6502% (0.78 4.68 114.97) = 99.972% kept HA TYR 5 - QD LYS+ 21 6.22 +/- 0.26 7.801% * 0.3288% (0.60 0.02 4.44) = 0.028% HA LYS+ 21 - QD LYS+ 32 13.99 +/- 0.60 0.061% * 0.1190% (0.22 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 32 15.80 +/- 0.71 0.029% * 0.0928% (0.17 0.02 0.02) = 0.000% HA LYS+ 21 - QD LYS+ 118 54.28 +/-15.34 0.000% * 0.4547% (0.84 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 118 56.69 +/-16.02 0.000% * 0.3545% (0.65 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1463 (7.55, 1.52, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 7.51, residual support = 115.0: HN LYS+ 21 - QD LYS+ 21 4.48 +/- 0.07 99.882% * 99.6392% (0.76 7.51 114.97) = 100.000% kept HN LYS+ 21 - QD LYS+ 32 13.88 +/- 0.49 0.118% * 0.0749% (0.22 0.02 0.02) = 0.000% HN LYS+ 21 - QD LYS+ 118 52.97 +/-15.02 0.000% * 0.2860% (0.82 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 8.23, residual support = 115.0: HN LYS+ 21 - QG LYS+ 21 3.86 +/- 0.10 99.995% * 99.6342% (0.53 8.23 114.97) = 100.000% kept HN LYS+ 21 - QG LYS+ 99 23.40 +/- 3.14 0.003% * 0.1939% (0.43 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 92 23.52 +/- 1.49 0.002% * 0.1719% (0.38 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 6.65, residual support = 81.5: HN TYR 22 - QG LYS+ 21 2.60 +/- 0.23 99.182% * 99.4326% (0.70 6.65 81.47) = 100.000% kept HN GLU- 94 - QG LYS+ 92 6.25 +/- 0.89 0.810% * 0.0328% (0.08 0.02 0.02) = 0.000% HN GLU- 94 - QG LYS+ 99 14.08 +/- 2.03 0.007% * 0.0370% (0.09 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 99 22.78 +/- 3.16 0.000% * 0.2393% (0.56 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 92 22.39 +/- 1.72 0.000% * 0.2121% (0.49 0.02 0.02) = 0.000% HN GLU- 94 - QG LYS+ 21 21.06 +/- 0.48 0.000% * 0.0462% (0.11 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 8.18, residual support = 115.0: O HN LYS+ 21 - HB3 LYS+ 21 2.68 +/- 0.37 100.000% *100.0000% (0.70 8.18 114.97) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1467 (7.56, 1.48, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.765, support = 8.18, residual support = 115.0: O HN LYS+ 21 - HB2 LYS+ 21 3.00 +/- 0.35 100.000% *100.0000% (0.76 8.18 114.97) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1468 (7.55, 5.38, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.643, support = 8.9, residual support = 115.0: O HN LYS+ 21 - HA LYS+ 21 2.94 +/- 0.00 100.000% *100.0000% (0.64 8.90 114.97) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1469 (8.54, 5.38, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 6.76, residual support = 81.5: O HN TYR 22 - HA LYS+ 21 2.25 +/- 0.03 100.000% * 99.9543% (0.84 6.76 81.47) = 100.000% kept HN GLU- 94 - HA LYS+ 21 22.10 +/- 0.47 0.000% * 0.0457% (0.13 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1470 (8.54, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 6.41, residual support = 81.5: HN TYR 22 - HB2 LYS+ 21 4.07 +/- 0.29 99.998% * 99.8927% (0.69 6.41 81.47) = 100.000% kept HN GLU- 94 - HB2 LYS+ 21 24.31 +/- 0.58 0.002% * 0.1073% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1471 (8.54, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 6.65, residual support = 81.5: HN TYR 22 - HB3 LYS+ 21 4.12 +/- 0.33 99.997% * 99.9535% (0.73 6.65 81.47) = 100.000% kept HN GLU- 94 - HB3 LYS+ 21 24.23 +/- 0.49 0.003% * 0.0465% (0.11 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1472 (8.04, 1.29, 25.04 ppm): 18 chemical-shift based assignments, quality = 0.495, support = 2.82, residual support = 9.99: HN LYS+ 92 - QG LYS+ 92 2.94 +/- 0.83 95.958% * 92.0012% (0.49 2.82 9.99) = 99.983% kept HN PHE 91 - QG LYS+ 92 5.99 +/- 0.58 3.197% * 0.3175% (0.24 0.02 9.13) = 0.011% HN ASP- 44 - QG LYS+ 99 11.49 +/- 3.88 0.591% * 0.6146% (0.47 0.02 0.02) = 0.004% HN ASP- 44 - QG LYS+ 92 12.19 +/- 1.51 0.088% * 0.5449% (0.41 0.02 0.02) = 0.001% HN LEU 35 - QG LYS+ 21 11.48 +/- 0.25 0.060% * 0.5203% (0.39 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 99 18.00 +/- 3.35 0.007% * 0.7358% (0.56 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 21 12.45 +/- 0.54 0.037% * 0.1244% (0.09 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 99 16.89 +/- 2.93 0.007% * 0.4166% (0.32 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 92 16.36 +/- 1.13 0.007% * 0.3693% (0.28 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 99 13.60 +/- 2.49 0.024% * 0.0996% (0.08 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 21 18.98 +/- 0.52 0.003% * 0.7676% (0.58 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 99 18.44 +/- 4.03 0.006% * 0.3582% (0.27 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 92 15.31 +/- 1.03 0.011% * 0.0883% (0.07 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 21 23.43 +/- 1.63 0.001% * 0.9190% (0.70 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 21 23.14 +/- 0.45 0.001% * 0.4473% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 21 43.55 +/-13.13 0.001% * 0.6673% (0.51 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 99 37.97 +/- 3.38 0.000% * 0.5343% (0.41 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 92 49.21 +/- 7.37 0.000% * 0.4737% (0.36 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.90, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.367, support = 7.41, residual support = 35.0: HN LEU 7 - QG LYS+ 21 4.45 +/- 0.37 98.804% * 98.3437% (0.37 7.41 35.05) = 99.995% kept HN VAL 43 - QG LYS+ 99 12.84 +/- 3.68 1.013% * 0.4004% (0.55 0.02 0.02) = 0.004% HN VAL 43 - QG LYS+ 92 13.91 +/- 1.45 0.142% * 0.3549% (0.49 0.02 0.02) = 0.001% HN VAL 43 - QG LYS+ 21 17.80 +/- 0.50 0.027% * 0.5001% (0.69 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 92 22.04 +/- 1.87 0.009% * 0.1884% (0.26 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 99 24.54 +/- 2.92 0.005% * 0.2125% (0.29 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 6.31, residual support = 178.6: O QD TYR 22 - HB3 TYR 22 2.34 +/- 0.02 99.964% * 99.3659% (0.55 6.31 178.57) = 100.000% kept QD TYR 77 - HB3 TYR 22 8.83 +/- 0.18 0.035% * 0.2682% (0.47 0.02 0.02) = 0.000% HN GLY 59 - HB3 TYR 22 15.76 +/- 0.20 0.001% * 0.0615% (0.11 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 TYR 22 21.15 +/- 1.01 0.000% * 0.3044% (0.53 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1475 (8.53, 2.26, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 7.64, residual support = 178.6: O HN TYR 22 - HB3 TYR 22 2.59 +/- 0.07 99.999% * 99.9626% (0.58 7.64 178.57) = 100.000% kept HN ASN 12 - HB3 TYR 22 17.40 +/- 0.18 0.001% * 0.0374% (0.08 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1476 (6.92, 3.17, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 6.31, residual support = 178.6: O QD TYR 22 - HB2 TYR 22 2.53 +/- 0.04 99.974% * 99.3659% (0.52 6.31 178.57) = 100.000% kept QD TYR 77 - HB2 TYR 22 10.12 +/- 0.19 0.024% * 0.2682% (0.44 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 TYR 22 21.35 +/- 0.94 0.000% * 0.3044% (0.51 0.02 0.02) = 0.000% HN GLY 59 - HB2 TYR 22 16.62 +/- 0.24 0.001% * 0.0615% (0.10 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1477 (8.53, 3.17, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 7.78, residual support = 178.6: O HN TYR 22 - HB2 TYR 22 3.73 +/- 0.04 99.992% * 99.9633% (0.55 7.78 178.57) = 100.000% kept HN ASN 12 - HB2 TYR 22 17.96 +/- 0.25 0.008% * 0.0367% (0.08 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1478 (6.92, 5.25, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.08, residual support = 178.6: QD TYR 22 - HA TYR 22 2.75 +/- 0.09 99.978% * 99.4344% (0.89 7.08 178.57) = 100.000% kept QD TYR 77 - HA TYR 22 11.40 +/- 0.15 0.020% * 0.2392% (0.76 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 22 22.60 +/- 0.88 0.000% * 0.2715% (0.86 0.02 0.02) = 0.000% HN GLY 59 - HA TYR 22 18.76 +/- 0.21 0.001% * 0.0548% (0.17 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1479 (8.55, 5.25, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 9.2, residual support = 178.6: O HN TYR 22 - HA TYR 22 2.92 +/- 0.01 99.999% * 99.8101% (0.64 9.20 178.57) = 100.000% kept HN GLU- 94 - HA TYR 22 20.13 +/- 0.49 0.001% * 0.1899% (0.56 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.86, 3.17, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.55, support = 1.64, residual support = 10.7: QD1 LEU 68 - HB2 TYR 22 2.38 +/- 0.24 91.812% * 33.4113% (0.58 1.28 2.30) = 86.366% kept QD1 LEU 7 - HB2 TYR 22 3.69 +/- 0.15 7.705% * 62.8297% (0.35 3.96 63.71) = 13.630% kept QD1 ILE 9 - HB2 TYR 22 6.72 +/- 0.08 0.204% * 0.4541% (0.51 0.02 7.45) = 0.003% QG2 ILE 79 - HB2 TYR 22 6.86 +/- 0.18 0.184% * 0.2347% (0.26 0.02 0.38) = 0.001% QD1 LEU 50 - HB2 TYR 22 9.40 +/- 0.37 0.027% * 0.4373% (0.49 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 TYR 22 9.49 +/- 0.12 0.026% * 0.4001% (0.44 0.02 7.45) = 0.000% QD2 LEU 37 - HB2 TYR 22 10.65 +/- 1.19 0.016% * 0.5224% (0.58 0.02 0.02) = 0.000% HG LEU 71 - HB2 TYR 22 10.16 +/- 0.22 0.016% * 0.1616% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 22 13.33 +/- 0.25 0.003% * 0.3911% (0.43 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 TYR 22 14.18 +/- 0.25 0.002% * 0.3802% (0.42 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 22 14.68 +/- 0.31 0.002% * 0.2548% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 TYR 22 16.59 +/- 0.48 0.001% * 0.4192% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 TYR 22 41.44 +/-10.37 0.000% * 0.1036% (0.12 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.86, 2.26, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.528, support = 2.83, residual support = 50.6: QD1 LEU 7 - HB3 TYR 22 2.34 +/- 0.22 62.407% * 66.6794% (0.53 3.21 63.71) = 78.579% kept QD1 LEU 68 - HB3 TYR 22 2.58 +/- 0.28 37.146% * 30.5365% (0.53 1.47 2.30) = 21.419% kept QD1 ILE 9 - HB3 TYR 22 6.05 +/- 0.06 0.215% * 0.2908% (0.37 0.02 7.45) = 0.001% QG2 ILE 79 - HB3 TYR 22 6.35 +/- 0.19 0.163% * 0.1068% (0.14 0.02 0.38) = 0.000% QD1 LEU 50 - HB3 TYR 22 8.50 +/- 0.35 0.029% * 0.4753% (0.60 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 TYR 22 9.06 +/- 0.13 0.019% * 0.2334% (0.30 0.02 7.45) = 0.000% QD2 LEU 37 - HB3 TYR 22 11.08 +/- 1.11 0.007% * 0.4427% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HB3 TYR 22 12.47 +/- 0.21 0.003% * 0.3673% (0.47 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 TYR 22 10.64 +/- 0.17 0.007% * 0.0840% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 TYR 22 14.16 +/- 0.24 0.001% * 0.2150% (0.27 0.02 0.02) = 0.000% T QG2 VAL 84 - HB3 TYR 22 14.84 +/- 0.29 0.001% * 0.1196% (0.15 0.02 0.02) = 0.000% T QG1 VAL 84 - HB3 TYR 22 16.88 +/- 0.43 0.000% * 0.2523% (0.32 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 TYR 22 42.17 +/-10.75 0.000% * 0.1971% (0.25 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1482 (0.64, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.596, support = 6.47, residual support = 32.9: QG1 VAL 4 - HB3 TYR 22 4.28 +/- 0.17 72.940% * 99.4407% (0.60 6.47 32.87) = 99.947% kept QD1 LEU 31 - HB3 TYR 22 5.53 +/- 0.70 19.338% * 0.1070% (0.21 0.02 4.04) = 0.029% QB ALA 24 - HB3 TYR 22 6.39 +/- 0.07 6.614% * 0.2397% (0.47 0.02 0.02) = 0.022% QD1 ILE 48 - HB3 TYR 22 8.81 +/- 0.33 0.988% * 0.1527% (0.30 0.02 0.02) = 0.002% QG2 THR 10 - HB3 TYR 22 12.47 +/- 0.21 0.120% * 0.0600% (0.12 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1483 (3.92, 2.26, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 5.64, residual support = 110.6: HD3 PRO 23 - HB3 TYR 22 3.90 +/- 0.07 99.393% * 98.7956% (0.60 5.64 110.57) = 99.998% kept HA2 GLY 76 - HB3 TYR 22 10.98 +/- 0.29 0.204% * 0.3450% (0.59 0.02 0.02) = 0.001% HB3 SER 27 - HB3 TYR 22 10.19 +/- 0.19 0.314% * 0.2168% (0.37 0.02 0.02) = 0.001% HA GLU- 36 - HB3 TYR 22 14.11 +/- 0.21 0.044% * 0.1342% (0.23 0.02 0.02) = 0.000% HA VAL 38 - HB3 TYR 22 14.52 +/- 0.26 0.037% * 0.0484% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HB3 TYR 22 21.28 +/- 0.48 0.004% * 0.3381% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB3 TYR 22 22.86 +/- 0.62 0.002% * 0.1219% (0.21 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 6.2, residual support = 110.6: HD2 PRO 23 - HB3 TYR 22 4.50 +/- 0.04 99.939% * 99.4484% (0.47 6.20 110.57) = 100.000% kept HA1 GLY 40 - HB3 TYR 22 18.96 +/- 0.44 0.018% * 0.1167% (0.17 0.02 0.02) = 0.000% HA1 GLY 53 - HB3 TYR 22 17.55 +/- 0.24 0.028% * 0.0735% (0.11 0.02 0.02) = 0.000% HA VAL 97 - HB3 TYR 22 20.27 +/- 1.84 0.014% * 0.0568% (0.08 0.02 0.02) = 0.000% HA VAL 114 - HB3 TYR 22 50.05 +/-12.81 0.001% * 0.3047% (0.44 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.04, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.2, residual support = 110.6: T HD2 PRO 23 - HB2 TYR 22 3.37 +/- 0.08 99.993% * 99.4823% (0.58 6.20 110.57) = 100.000% kept HA1 GLY 40 - HB2 TYR 22 18.67 +/- 0.50 0.004% * 0.2473% (0.44 0.02 0.02) = 0.000% HB2 SER 45 - HB2 TYR 22 19.28 +/- 0.36 0.003% * 0.0567% (0.10 0.02 0.02) = 0.000% HB THR 106 - HB2 TYR 22 32.85 +/- 7.04 0.000% * 0.1330% (0.24 0.02 0.02) = 0.000% HA VAL 114 - HB2 TYR 22 49.19 +/-12.35 0.000% * 0.0807% (0.15 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1486 (3.93, 3.17, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 5.64, residual support = 110.6: T HD3 PRO 23 - HB2 TYR 22 2.36 +/- 0.10 99.818% * 98.5269% (0.49 5.64 110.57) = 100.000% kept HA LEU 28 - HB2 TYR 22 7.14 +/- 0.17 0.135% * 0.0733% (0.10 0.02 0.02) = 0.000% HB3 SER 27 - HB2 TYR 22 8.79 +/- 0.16 0.039% * 0.1570% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 TYR 22 12.70 +/- 0.29 0.004% * 0.3349% (0.47 0.02 0.02) = 0.000% HA GLU- 36 - HB2 TYR 22 13.66 +/- 0.17 0.003% * 0.2537% (0.35 0.02 0.02) = 0.000% QA GLY 86 - HB2 TYR 22 21.18 +/- 0.54 0.000% * 0.4174% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB2 TYR 22 22.84 +/- 0.54 0.000% * 0.2368% (0.33 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1487 (4.04, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 7.31, residual support = 110.6: O T HD2 PRO 23 - HA TYR 22 1.97 +/- 0.02 100.000% * 99.5606% (0.99 7.31 110.57) = 100.000% kept HA1 GLY 40 - HA TYR 22 19.04 +/- 0.51 0.000% * 0.2099% (0.76 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 22 20.76 +/- 0.40 0.000% * 0.0481% (0.17 0.02 0.02) = 0.000% HB THR 106 - HA TYR 22 32.64 +/- 7.64 0.000% * 0.1129% (0.41 0.02 0.02) = 0.000% HA VAL 114 - HA TYR 22 48.28 +/-13.10 0.000% * 0.0685% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1488 (3.93, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 6.75, residual support = 110.6: O T HD3 PRO 23 - HA TYR 22 2.65 +/- 0.04 99.918% * 98.7667% (0.83 6.75 110.57) = 100.000% kept HB3 SER 27 - HA TYR 22 10.66 +/- 0.17 0.024% * 0.1314% (0.37 0.02 0.02) = 0.000% HA LEU 28 - HA TYR 22 9.52 +/- 0.17 0.047% * 0.0613% (0.17 0.02 0.02) = 0.000% HA2 GLY 76 - HA TYR 22 13.11 +/- 0.28 0.007% * 0.2804% (0.80 0.02 0.02) = 0.000% HA GLU- 36 - HA TYR 22 14.59 +/- 0.21 0.004% * 0.2124% (0.60 0.02 0.02) = 0.000% QA GLY 86 - HA TYR 22 22.33 +/- 0.58 0.000% * 0.3494% (0.99 0.02 0.02) = 0.000% QA GLY 87 - HA TYR 22 24.28 +/- 0.46 0.000% * 0.1983% (0.56 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.24, 5.25, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 6.72, residual support = 175.0: O T HB3 TYR 22 - HA TYR 22 3.08 +/- 0.00 87.089% * 71.7680% (0.37 6.76 178.57) = 94.818% kept T HG2 PRO 23 - HA TYR 22 4.24 +/- 0.02 12.882% * 26.5165% (0.15 6.07 110.57) = 5.182% kept HG2 MET 46 - HA TYR 22 16.02 +/- 0.43 0.005% * 0.4908% (0.86 0.02 0.02) = 0.000% HG2 GLU- 19 - HA TYR 22 12.93 +/- 0.22 0.016% * 0.0873% (0.15 0.02 0.02) = 0.000% HB2 GLN 49 - HA TYR 22 16.31 +/- 0.25 0.004% * 0.3204% (0.56 0.02 0.02) = 0.000% HG2 GLN 49 - HA TYR 22 17.54 +/- 0.27 0.003% * 0.1746% (0.31 0.02 0.02) = 0.000% QG GLU- 94 - HA TYR 22 20.77 +/- 0.60 0.001% * 0.3887% (0.68 0.02 0.02) = 0.000% HB VAL 84 - HA TYR 22 21.53 +/- 0.53 0.001% * 0.2537% (0.45 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1490 (1.95, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.446, support = 6.07, residual support = 110.6: T HG3 PRO 23 - HA TYR 22 4.60 +/- 0.03 98.388% * 97.7297% (0.45 6.07 110.57) = 99.993% kept HB2 LEU 71 - HA TYR 22 11.29 +/- 0.26 0.451% * 0.6437% (0.89 0.02 0.02) = 0.003% HB3 GLU- 19 - HA TYR 22 11.60 +/- 0.28 0.386% * 0.4353% (0.60 0.02 0.02) = 0.002% HB2 LYS+ 33 - HA TYR 22 11.25 +/- 0.84 0.521% * 0.1790% (0.25 0.02 0.02) = 0.001% HB3 GLU- 36 - HA TYR 22 13.31 +/- 0.18 0.168% * 0.3218% (0.45 0.02 0.02) = 0.001% HB2 MET 46 - HA TYR 22 15.31 +/- 0.71 0.076% * 0.5485% (0.76 0.02 0.02) = 0.000% HB3 GLN 56 - HA TYR 22 21.08 +/- 0.63 0.011% * 0.1420% (0.20 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1491 (0.86, 5.25, 54.49 ppm): 13 chemical-shift based assignments, quality = 0.863, support = 2.45, residual support = 39.4: QD1 LEU 7 - HA TYR 22 4.71 +/- 0.32 35.981% * 69.1913% (0.86 3.21 63.71) = 60.370% kept T QD1 LEU 68 - HA TYR 22 4.32 +/- 0.22 58.481% * 27.9208% (0.86 1.29 2.30) = 39.595% kept QD1 ILE 9 - HA TYR 22 7.13 +/- 0.08 2.961% * 0.3017% (0.60 0.02 7.45) = 0.022% QD2 LEU 37 - HA TYR 22 10.51 +/- 1.15 0.358% * 0.4591% (0.92 0.02 0.02) = 0.004% T QG2 ILE 79 - HA TYR 22 8.23 +/- 0.18 1.262% * 0.1107% (0.22 0.02 0.38) = 0.003% T QD1 LEU 50 - HA TYR 22 11.06 +/- 0.34 0.215% * 0.4930% (0.99 0.02 0.02) = 0.003% T QG2 ILE 9 - HA TYR 22 9.89 +/- 0.09 0.417% * 0.2421% (0.48 0.02 7.45) = 0.002% QG2 VAL 38 - HA TYR 22 11.12 +/- 0.18 0.207% * 0.0871% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 22 14.22 +/- 0.20 0.047% * 0.3810% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 22 14.99 +/- 0.24 0.034% * 0.2230% (0.45 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 22 18.12 +/- 0.51 0.011% * 0.2617% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HA TYR 22 16.21 +/- 0.31 0.022% * 0.1240% (0.25 0.02 0.02) = 0.000% QG1 VAL 114 - HA TYR 22 40.67 +/-11.03 0.004% * 0.2045% (0.41 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1492 (0.64, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 6.09, residual support = 32.9: QG1 VAL 4 - HA TYR 22 3.31 +/- 0.14 97.912% * 99.2123% (0.83 6.09 32.87) = 99.995% kept QB ALA 24 - HA TYR 22 7.10 +/- 0.04 1.039% * 0.2052% (0.52 0.02 0.02) = 0.002% QD1 LEU 31 - HA TYR 22 7.34 +/- 0.51 0.920% * 0.2208% (0.56 0.02 4.04) = 0.002% T QD1 ILE 48 - HA TYR 22 10.31 +/- 0.36 0.113% * 0.2832% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 22 14.22 +/- 0.20 0.016% * 0.0786% (0.20 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1493 (1.81, 3.17, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.374, support = 0.0189, residual support = 5.12: HG LEU 35 - HB2 TYR 22 8.67 +/- 0.68 35.159% * 23.2089% (0.47 0.02 7.19) = 50.173% kept HB2 LEU 35 - HB2 TYR 22 10.16 +/- 0.78 14.718% * 23.2089% (0.47 0.02 7.19) = 21.003% kept QB GLU- 3 - HB2 TYR 22 8.97 +/- 0.11 27.040% * 7.2273% (0.15 0.02 0.02) = 12.016% kept HG2 LYS+ 32 - HB2 TYR 22 9.68 +/- 0.24 17.176% * 10.8782% (0.22 0.02 0.02) = 11.488% kept HB3 MET 46 - HB2 TYR 22 13.85 +/- 0.40 2.009% * 27.4180% (0.55 0.02 0.02) = 3.388% HB2 LEU 50 - HB2 TYR 22 12.41 +/- 0.36 3.898% * 8.0587% (0.16 0.02 0.02) = 1.931% Distance limit 5.20 A violated in 20 structures by 2.08 A, eliminated. Peak unassigned. Peak 1494 (1.83, 2.26, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.538, support = 0.0186, residual support = 5.26: HG LEU 35 - HB3 TYR 22 8.57 +/- 0.53 44.688% * 19.2096% (0.60 0.02 7.19) = 53.568% kept HB2 LEU 35 - HB3 TYR 22 10.27 +/- 0.71 16.241% * 19.2096% (0.60 0.02 7.19) = 19.468% kept HG2 LYS+ 32 - HB3 TYR 22 10.59 +/- 0.27 12.253% * 16.9996% (0.53 0.02 0.02) = 12.998% kept HB2 LEU 50 - HB3 TYR 22 11.45 +/- 0.31 7.710% * 14.9771% (0.47 0.02 0.02) = 7.205% kept QB LYS+ 32 - HB3 TYR 22 10.17 +/- 0.19 15.548% * 4.3631% (0.14 0.02 0.02) = 4.233% HB3 MET 46 - HB3 TYR 22 14.32 +/- 0.44 2.008% * 16.9996% (0.53 0.02 0.02) = 2.130% HB VAL 82 - HB3 TYR 22 16.86 +/- 0.48 0.757% * 4.3631% (0.14 0.02 0.02) = 0.206% HG3 PRO 17 - HB3 TYR 22 16.74 +/- 0.48 0.796% * 3.8784% (0.12 0.02 0.02) = 0.193% Distance limit 5.38 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 5.03, residual support = 79.4: O HA PRO 23 - HG2 PRO 23 3.88 +/- 0.00 99.756% * 97.6965% (0.96 5.03 79.43) = 99.999% kept HA LYS+ 20 - HG2 PRO 23 10.86 +/- 0.11 0.208% * 0.3594% (0.89 0.02 0.02) = 0.001% HB THR 11 - HG2 PRO 23 20.07 +/- 0.27 0.005% * 0.2361% (0.58 0.02 0.02) = 0.000% HA SER 45 - HG2 PRO 23 21.63 +/- 0.62 0.003% * 0.3491% (0.86 0.02 0.02) = 0.000% HA THR 41 - HG2 PRO 23 22.39 +/- 0.21 0.003% * 0.3757% (0.93 0.02 0.02) = 0.000% HA MET 96 - HG2 PRO 23 19.71 +/- 1.50 0.007% * 0.1328% (0.33 0.02 0.02) = 0.000% HA TYR 100 - HG2 PRO 23 22.82 +/- 3.51 0.005% * 0.1745% (0.43 0.02 0.02) = 0.000% HB THR 10 - HG2 PRO 23 18.73 +/- 0.18 0.008% * 0.0867% (0.21 0.02 0.02) = 0.000% HA ASP- 93 - HG2 PRO 23 21.55 +/- 0.47 0.003% * 0.1745% (0.43 0.02 0.02) = 0.000% HA PHE 91 - HG2 PRO 23 25.49 +/- 1.72 0.001% * 0.3377% (0.83 0.02 0.02) = 0.000% HA THR 14 - HG2 PRO 23 25.00 +/- 0.27 0.001% * 0.0770% (0.19 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1496 (4.52, 1.99, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 5.95, residual support = 79.4: O HA PRO 23 - HG3 PRO 23 3.97 +/- 0.00 99.751% * 97.8075% (0.33 5.95 79.43) = 99.999% kept HA LYS+ 20 - HG3 PRO 23 11.44 +/- 0.10 0.175% * 0.2446% (0.25 0.02 0.02) = 0.000% HA MET 96 - HG3 PRO 23 18.21 +/- 1.44 0.012% * 0.2159% (0.22 0.02 0.02) = 0.000% HB THR 11 - HG3 PRO 23 19.65 +/- 0.26 0.007% * 0.3088% (0.31 0.02 0.02) = 0.000% HA ASP- 93 - HG3 PRO 23 20.07 +/- 0.44 0.006% * 0.2585% (0.26 0.02 0.02) = 0.000% HA THR 62 - HG3 PRO 23 15.65 +/- 0.78 0.028% * 0.0549% (0.06 0.02 0.02) = 0.000% HA THR 41 - HG3 PRO 23 21.91 +/- 0.21 0.004% * 0.3490% (0.35 0.02 0.02) = 0.000% HA SER 45 - HG3 PRO 23 20.55 +/- 0.62 0.005% * 0.2303% (0.23 0.02 0.02) = 0.000% HA TYR 100 - HG3 PRO 23 21.95 +/- 3.45 0.007% * 0.0793% (0.08 0.02 0.02) = 0.000% HA PHE 91 - HG3 PRO 23 24.17 +/- 1.70 0.002% * 0.2159% (0.22 0.02 0.02) = 0.000% HA THR 14 - HG3 PRO 23 24.92 +/- 0.28 0.002% * 0.1464% (0.15 0.02 0.02) = 0.000% HA ASP- 90 - HG3 PRO 23 25.74 +/- 0.81 0.001% * 0.0888% (0.09 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1497 (3.59, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.24, residual support = 18.2: HA ALA 24 - HG3 PRO 23 5.93 +/- 0.09 19.937% * 79.9997% (0.33 4.30 24.69) = 50.637% kept HA2 GLY 25 - HG3 PRO 23 4.70 +/- 0.08 79.794% * 19.4845% (0.16 2.15 11.64) = 49.362% kept HA LYS+ 32 - HG3 PRO 23 12.21 +/- 0.26 0.264% * 0.1659% (0.15 0.02 0.02) = 0.001% T HD3 PRO 17 - HG3 PRO 23 23.60 +/- 0.33 0.005% * 0.3500% (0.31 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1498 (0.63, 1.99, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 4.22, residual support = 26.3: QG1 VAL 4 - HG3 PRO 23 5.23 +/- 0.21 66.477% * 39.1474% (0.35 3.47 27.32) = 61.013% kept QB ALA 24 - HG3 PRO 23 6.07 +/- 0.02 27.405% * 60.6700% (0.35 5.38 24.69) = 38.981% kept QD1 LEU 31 - HG3 PRO 23 8.57 +/- 0.48 3.626% * 0.0360% (0.06 0.02 0.30) = 0.003% QD1 LEU 35 - HG3 PRO 23 9.60 +/- 0.66 1.875% * 0.0462% (0.07 0.02 0.02) = 0.002% QD1 ILE 48 - HG3 PRO 23 11.61 +/- 0.38 0.561% * 0.0583% (0.09 0.02 0.02) = 0.001% QG2 THR 10 - HG3 PRO 23 17.04 +/- 0.24 0.056% * 0.0420% (0.06 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 4 structures by 0.04 A, kept. Peak 1499 (1.12, 2.21, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 0.357, residual support = 0.219: QG2 THR 2 - HG2 PRO 23 5.45 +/- 1.12 87.075% * 31.0799% (0.94 0.31 0.26) = 84.299% kept T HB3 LEU 68 - HG2 PRO 23 8.68 +/- 0.45 8.448% * 58.7911% (0.86 0.63 0.02) = 15.470% kept HB3 LYS+ 20 - HG2 PRO 23 10.04 +/- 0.07 2.768% * 2.0637% (0.96 0.02 0.02) = 0.178% HG3 LYS+ 20 - HG2 PRO 23 12.52 +/- 0.13 0.726% * 1.0882% (0.51 0.02 0.02) = 0.025% HG3 LYS+ 32 - HG2 PRO 23 13.52 +/- 0.49 0.514% * 0.4605% (0.21 0.02 0.02) = 0.007% QG2 THR 10 - HG2 PRO 23 17.46 +/- 0.22 0.097% * 1.8154% (0.84 0.02 0.02) = 0.005% HG3 ARG+ 78 - HG2 PRO 23 17.84 +/- 0.61 0.092% * 1.8549% (0.86 0.02 0.02) = 0.005% QG2 THR 14 - HG2 PRO 23 17.99 +/- 0.33 0.085% * 1.9960% (0.93 0.02 0.02) = 0.005% QG2 THR 11 - HG2 PRO 23 15.67 +/- 0.18 0.194% * 0.8503% (0.40 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 3 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 3.55, residual support = 27.1: QG1 VAL 4 - HG2 PRO 23 4.57 +/- 0.24 88.740% * 59.1735% (0.58 3.47 27.32) = 93.093% kept T QB ALA 24 - HG2 PRO 23 6.64 +/- 0.02 9.787% * 39.7387% (0.30 4.58 24.69) = 6.895% kept QD1 LEU 31 - HG2 PRO 23 9.44 +/- 0.46 1.215% * 0.4499% (0.77 0.02 0.30) = 0.010% QD1 ILE 48 - HG2 PRO 23 12.42 +/- 0.39 0.227% * 0.5187% (0.89 0.02 0.02) = 0.002% QG2 THR 10 - HG2 PRO 23 17.46 +/- 0.22 0.030% * 0.1191% (0.20 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.81, 4.04, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.239, support = 0.0191, residual support = 0.0191: QB GLU- 3 - HD2 PRO 23 8.38 +/- 0.12 66.693% * 7.2273% (0.12 0.02 0.02) = 42.905% kept HG LEU 35 - HD2 PRO 23 11.02 +/- 0.83 14.081% * 23.2089% (0.39 0.02 0.02) = 29.090% kept HB2 LEU 35 - HD2 PRO 23 12.35 +/- 0.75 7.081% * 23.2089% (0.39 0.02 0.02) = 14.629% kept HG2 LYS+ 32 - HD2 PRO 23 11.65 +/- 0.19 9.234% * 10.8782% (0.18 0.02 0.02) = 8.941% kept HB3 MET 46 - HD2 PRO 23 16.04 +/- 0.42 1.362% * 27.4180% (0.46 0.02 0.02) = 3.325% HB2 LEU 50 - HD2 PRO 23 15.70 +/- 0.30 1.548% * 8.0587% (0.14 0.02 0.02) = 1.111% Distance limit 4.76 A violated in 20 structures by 3.10 A, eliminated. Peak unassigned. Peak 1502 (3.16, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 6.2, residual support = 110.6: T HB2 TYR 22 - HD2 PRO 23 3.37 +/- 0.08 99.998% * 99.8362% (0.30 6.20 110.57) = 100.000% kept HB2 PHE 16 - HD2 PRO 23 21.25 +/- 0.14 0.002% * 0.1638% (0.15 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1503 (3.18, 3.92, 51.25 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 5.64, residual support = 110.6: T HB2 TYR 22 - HD3 PRO 23 2.36 +/- 0.10 100.000% *100.0000% (0.48 5.64 110.57) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.33, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.338, support = 0.0191, residual support = 0.0191: HG2 GLU- 60 - HD3 PRO 23 17.54 +/- 0.47 86.725% * 76.5347% (0.35 0.02 0.02) = 95.517% kept HG2 GLN 56 - HD3 PRO 23 24.08 +/- 0.91 13.275% * 23.4653% (0.11 0.02 0.02) = 4.483% Distance limit 4.93 A violated in 20 structures by 12.61 A, eliminated. Peak unassigned. Peak 1505 (2.22, 3.92, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 5.26, residual support = 79.4: O T HG2 PRO 23 - HD3 PRO 23 2.87 +/- 0.00 99.953% * 98.8302% (0.47 5.26 79.43) = 100.000% kept HG2 GLU- 3 - HD3 PRO 23 10.70 +/- 0.20 0.037% * 0.0601% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 36 - HD3 PRO 23 16.03 +/- 0.20 0.003% * 0.2362% (0.30 0.02 0.02) = 0.000% HG2 GLN 49 - HD3 PRO 23 17.46 +/- 0.28 0.002% * 0.3859% (0.48 0.02 0.02) = 0.000% HG2 MET 46 - HD3 PRO 23 15.99 +/- 0.46 0.003% * 0.2049% (0.26 0.02 0.02) = 0.000% QG GLU- 94 - HD3 PRO 23 19.26 +/- 0.56 0.001% * 0.2828% (0.35 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.97, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.394, support = 5.65, residual support = 72.5: O T HG3 PRO 23 - HD3 PRO 23 2.30 +/- 0.00 56.952% * 80.4373% (0.44 5.94 79.43) = 85.216% kept T HB3 MET 26 - HD3 PRO 23 2.47 +/- 0.43 43.035% * 18.4683% (0.15 3.96 32.75) = 14.784% kept T HB2 LYS+ 33 - HD3 PRO 23 10.21 +/- 0.76 0.008% * 0.3014% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 36 - HD3 PRO 23 13.09 +/- 0.18 0.002% * 0.2709% (0.44 0.02 0.02) = 0.000% HB2 MET 46 - HD3 PRO 23 14.93 +/- 0.79 0.001% * 0.1832% (0.30 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 23 13.04 +/- 0.08 0.002% * 0.0672% (0.11 0.02 0.02) = 0.000% HG2 PRO 17 - HD3 PRO 23 19.70 +/- 0.40 0.000% * 0.2308% (0.37 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 23 23.33 +/- 4.31 0.000% * 0.0409% (0.07 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.83, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.377, support = 0.0185, residual support = 0.0185: HG2 LYS+ 32 - HD3 PRO 23 10.36 +/- 0.18 26.495% * 18.1793% (0.48 0.02 0.02) = 33.934% kept HG LEU 35 - HD3 PRO 23 10.37 +/- 0.79 28.257% * 15.3202% (0.41 0.02 0.02) = 30.498% kept HB2 LEU 35 - HD3 PRO 23 11.65 +/- 0.84 14.920% * 15.3202% (0.41 0.02 0.02) = 16.104% kept QB LYS+ 32 - HD3 PRO 23 10.64 +/- 0.19 22.646% * 7.5405% (0.20 0.02 0.02) = 12.030% kept HB2 LEU 50 - HD3 PRO 23 14.48 +/- 0.31 3.594% * 17.3504% (0.46 0.02 0.02) = 4.393% HB3 MET 46 - HD3 PRO 23 14.98 +/- 0.41 2.928% * 11.8653% (0.31 0.02 0.02) = 2.448% HB VAL 82 - HD3 PRO 23 19.16 +/- 0.44 0.673% * 7.5405% (0.20 0.02 0.02) = 0.357% HG3 PRO 17 - HD3 PRO 23 20.23 +/- 0.45 0.487% * 6.8838% (0.18 0.02 0.02) = 0.236% Distance limit 4.60 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 1508 (1.83, 1.99, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.294, support = 0.0192, residual support = 0.0192: HG2 LYS+ 32 - HG3 PRO 23 11.44 +/- 0.18 31.939% * 18.1793% (0.36 0.02 0.02) = 41.169% kept HG LEU 35 - HG3 PRO 23 12.44 +/- 0.82 20.531% * 15.3202% (0.30 0.02 0.02) = 22.303% kept HB2 LEU 35 - HG3 PRO 23 13.57 +/- 0.89 12.669% * 15.3202% (0.30 0.02 0.02) = 13.762% kept QB LYS+ 32 - HG3 PRO 23 11.89 +/- 0.22 25.460% * 7.5405% (0.15 0.02 0.02) = 13.612% kept HB2 LEU 50 - HG3 PRO 23 15.97 +/- 0.30 4.352% * 17.3504% (0.34 0.02 0.02) = 5.354% kept T HB3 MET 46 - HG3 PRO 23 16.43 +/- 0.43 3.675% * 11.8653% (0.23 0.02 0.02) = 3.092% HB VAL 82 - HG3 PRO 23 21.14 +/- 0.44 0.810% * 7.5405% (0.15 0.02 0.02) = 0.433% T HG3 PRO 17 - HG3 PRO 23 22.48 +/- 0.45 0.562% * 6.8838% (0.14 0.02 0.02) = 0.274% Distance limit 3.22 A violated in 20 structures by 6.32 A, eliminated. Peak unassigned. Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.07, residual support = 110.6: T HA TYR 22 - HG3 PRO 23 4.60 +/- 0.03 99.885% * 99.6239% (0.36 6.07 110.57) = 100.000% kept HA ALA 81 - HG3 PRO 23 16.69 +/- 0.25 0.044% * 0.2746% (0.30 0.02 0.02) = 0.000% HA LEU 50 - HG3 PRO 23 15.39 +/- 0.16 0.071% * 0.1015% (0.11 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 6.07, residual support = 110.6: T HA TYR 22 - HG2 PRO 23 4.24 +/- 0.02 99.949% * 99.6239% (0.96 6.07 110.57) = 100.000% kept HA ALA 81 - HG2 PRO 23 17.51 +/- 0.25 0.020% * 0.2746% (0.80 0.02 0.02) = 0.000% HA LEU 50 - HG2 PRO 23 16.35 +/- 0.16 0.030% * 0.1015% (0.30 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1511 (5.25, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.422, support = 7.31, residual support = 110.6: O T HA TYR 22 - HD2 PRO 23 1.97 +/- 0.02 100.000% * 99.8219% (0.42 7.31 110.57) = 100.000% kept HA ALA 81 - HD2 PRO 23 15.72 +/- 0.24 0.000% * 0.1781% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1513 (5.26, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 6.75, residual support = 110.6: O T HA TYR 22 - HD3 PRO 23 2.65 +/- 0.04 99.997% * 99.8441% (0.31 6.75 110.57) = 100.000% kept HA ALA 81 - HD3 PRO 23 14.76 +/- 0.24 0.003% * 0.1559% (0.17 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1514 (2.19, 3.59, 54.81 ppm): 13 chemical-shift based assignments, quality = 0.505, support = 6.15, residual support = 45.0: T HB2 LEU 68 - HA ALA 24 2.57 +/- 0.75 79.060% * 54.4146% (0.50 6.43 44.95) = 83.710% kept HG LEU 68 - HA ALA 24 3.98 +/- 0.63 18.930% * 44.2053% (0.55 4.72 44.95) = 16.283% kept HB2 MET 26 - HA ALA 24 5.61 +/- 0.53 1.103% * 0.1872% (0.55 0.02 28.27) = 0.004% HG2 GLU- 3 - HA ALA 24 6.45 +/- 0.19 0.562% * 0.1957% (0.57 0.02 44.50) = 0.002% HG2 PRO 23 - HA ALA 24 6.96 +/- 0.06 0.333% * 0.0761% (0.22 0.02 24.69) = 0.000% HG3 GLU- 19 - HA ALA 24 16.71 +/- 0.16 0.002% * 0.1693% (0.50 0.02 0.02) = 0.000% HB ILE 48 - HA ALA 24 13.51 +/- 0.36 0.007% * 0.0274% (0.08 0.02 0.02) = 0.000% QG GLU- 98 - HA ALA 24 19.59 +/- 2.45 0.001% * 0.1312% (0.38 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ALA 24 20.39 +/- 0.22 0.001% * 0.1623% (0.48 0.02 0.02) = 0.000% QG GLU- 89 - HA ALA 24 20.98 +/- 0.48 0.000% * 0.1872% (0.55 0.02 0.02) = 0.000% HG2 GLN 49 - HA ALA 24 17.01 +/- 0.43 0.002% * 0.0401% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HA ALA 24 18.36 +/- 0.24 0.001% * 0.0564% (0.17 0.02 0.02) = 0.000% QG GLU- 101 - HA ALA 24 23.79 +/- 3.79 0.000% * 0.1472% (0.43 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1515 (1.89, 3.59, 54.81 ppm): 11 chemical-shift based assignments, quality = 0.406, support = 1.99, residual support = 37.9: HB2 LYS+ 69 - HA ALA 24 5.02 +/- 0.57 42.317% * 60.6661% (0.27 2.93 32.92) = 56.772% kept HG3 GLU- 3 - HA ALA 24 4.74 +/- 0.20 57.008% * 34.2848% (0.59 0.75 44.50) = 43.223% kept HB2 LYS+ 66 - HA ALA 24 10.86 +/- 0.34 0.387% * 0.3462% (0.22 0.02 0.02) = 0.003% HB3 LYS+ 33 - HA ALA 24 13.74 +/- 0.48 0.097% * 0.5595% (0.36 0.02 0.02) = 0.001% HB2 LYS+ 58 - HA ALA 24 13.83 +/- 0.38 0.094% * 0.1825% (0.12 0.02 0.02) = 0.000% QB GLU- 60 - HA ALA 24 16.20 +/- 0.30 0.036% * 0.3792% (0.24 0.02 0.02) = 0.000% QB GLU- 98 - HA ALA 24 19.77 +/- 1.91 0.014% * 0.7049% (0.45 0.02 0.02) = 0.000% HB VAL 39 - HA ALA 24 19.98 +/- 0.35 0.010% * 0.8273% (0.53 0.02 0.02) = 0.000% QB GLU- 89 - HA ALA 24 20.96 +/- 0.58 0.008% * 0.8726% (0.56 0.02 0.02) = 0.000% QB GLU- 101 - HA ALA 24 23.45 +/- 3.25 0.007% * 0.9204% (0.59 0.02 0.02) = 0.000% QB GLU- 94 - HA ALA 24 17.74 +/- 1.17 0.023% * 0.2565% (0.17 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.533, support = 6.56, residual support = 45.0: T HB3 LEU 68 - HA ALA 24 2.79 +/- 0.70 99.252% * 98.0420% (0.53 6.56 44.95) = 99.998% kept QG2 THR 2 - HA ALA 24 7.21 +/- 0.22 0.669% * 0.3265% (0.58 0.02 0.89) = 0.002% HB3 LYS+ 20 - HA ALA 24 11.48 +/- 0.10 0.039% * 0.3324% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ALA 24 15.23 +/- 0.39 0.007% * 0.2988% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ALA 24 14.44 +/- 0.09 0.010% * 0.1753% (0.31 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 15.95 +/- 0.27 0.005% * 0.2924% (0.52 0.02 0.02) = 0.000% T HG3 LYS+ 32 - HA ALA 24 14.11 +/- 1.00 0.011% * 0.0742% (0.13 0.02 0.02) = 0.000% QG2 THR 14 - HA ALA 24 18.38 +/- 0.33 0.002% * 0.3215% (0.57 0.02 0.02) = 0.000% QG2 THR 11 - HA ALA 24 16.00 +/- 0.18 0.005% * 0.1370% (0.24 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.85, 3.59, 54.81 ppm): 12 chemical-shift based assignments, quality = 0.562, support = 6.63, residual support = 45.0: QD1 LEU 68 - HA ALA 24 2.86 +/- 0.26 97.497% * 97.3980% (0.56 6.63 44.95) = 99.996% kept QD1 LEU 7 - HA ALA 24 5.57 +/- 0.14 1.940% * 0.1166% (0.22 0.02 0.02) = 0.002% HG LEU 71 - HA ALA 24 7.81 +/- 0.09 0.261% * 0.1635% (0.31 0.02 0.02) = 0.000% QD1 LEU 50 - HA ALA 24 8.36 +/- 0.27 0.173% * 0.1885% (0.36 0.02 0.02) = 0.000% QG2 ILE 79 - HA ALA 24 9.87 +/- 0.22 0.063% * 0.2134% (0.41 0.02 0.02) = 0.000% QD1 ILE 9 - HA ALA 24 10.55 +/- 0.09 0.043% * 0.3080% (0.59 0.02 0.02) = 0.000% QG2 ILE 9 - HA ALA 24 13.52 +/- 0.15 0.010% * 0.2939% (0.56 0.02 0.02) = 0.000% QD2 LEU 37 - HA ALA 24 15.30 +/- 1.21 0.005% * 0.2787% (0.53 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 15.95 +/- 0.27 0.004% * 0.2270% (0.43 0.02 0.02) = 0.000% QG2 VAL 39 - HA ALA 24 18.06 +/- 0.25 0.002% * 0.2868% (0.55 0.02 0.02) = 0.000% QG2 VAL 84 - HA ALA 24 17.39 +/- 0.33 0.002% * 0.2256% (0.43 0.02 0.02) = 0.000% QG1 VAL 84 - HA ALA 24 19.24 +/- 0.44 0.001% * 0.2999% (0.57 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1518 (1.38, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.609, support = 0.0189, residual support = 0.0189: HB2 ARG+ 74 - QB ALA 24 7.10 +/- 0.21 69.959% * 14.8472% (0.65 0.02 0.02) = 75.836% kept HG LEU 28 - QB ALA 24 10.30 +/- 1.00 8.940% * 18.3778% (0.80 0.02 0.02) = 11.996% kept HB3 LEU 7 - QB ALA 24 9.58 +/- 0.19 11.687% * 7.8288% (0.34 0.02 0.02) = 6.680% kept HB3 LYS+ 58 - QB ALA 24 12.65 +/- 0.23 2.225% * 18.8791% (0.82 0.02 0.02) = 3.067% QB ALA 65 - QB ALA 24 10.73 +/- 0.16 5.927% * 4.5420% (0.20 0.02 0.02) = 1.965% T QG2 THR 10 - QB ALA 24 14.62 +/- 0.21 0.926% * 4.9895% (0.22 0.02 0.02) = 0.337% HG3 ARG+ 47 - QB ALA 24 17.80 +/- 0.51 0.289% * 4.0194% (0.18 0.02 0.02) = 0.085% QG LYS+ 119 - QB ALA 24 48.09 +/-13.48 0.014% * 22.4967% (0.98 0.02 0.02) = 0.024% QG LYS+ 109 - QB ALA 24 31.64 +/- 6.56 0.034% * 4.0194% (0.18 0.02 0.02) = 0.010% Distance limit 4.47 A violated in 20 structures by 2.33 A, eliminated. Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.898, support = 5.24, residual support = 32.9: HB3 LYS+ 69 - QB ALA 24 2.35 +/- 0.51 86.916% * 71.4500% (0.92 5.30 32.92) = 94.635% kept QD LYS+ 69 - QB ALA 24 4.13 +/- 0.63 12.968% * 27.1459% (0.45 4.15 32.92) = 5.364% kept HG2 LYS+ 66 - QB ALA 24 8.65 +/- 0.30 0.034% * 0.2696% (0.92 0.02 0.02) = 0.000% QD LYS+ 21 - QB ALA 24 7.79 +/- 0.23 0.060% * 0.1096% (0.38 0.02 0.02) = 0.000% HG LEU 61 - QB ALA 24 10.68 +/- 0.68 0.011% * 0.2862% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 20 - QB ALA 24 12.59 +/- 0.43 0.004% * 0.2862% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - QB ALA 24 12.65 +/- 0.23 0.004% * 0.1941% (0.66 0.02 0.02) = 0.000% QD LYS+ 32 - QB ALA 24 12.57 +/- 0.59 0.003% * 0.0578% (0.20 0.02 0.02) = 0.000% QD LYS+ 118 - QB ALA 24 47.19 +/-12.63 0.000% * 0.2006% (0.69 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.79, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 44.5: T QB GLU- 3 - QB ALA 24 2.27 +/- 0.17 99.960% * 99.1811% (1.00 5.94 44.50) = 100.000% kept HB3 LYS+ 66 - QB ALA 24 8.89 +/- 0.29 0.030% * 0.2996% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 20 - QB ALA 24 12.18 +/- 0.30 0.004% * 0.2898% (0.87 0.02 0.02) = 0.000% HB2 LEU 61 - QB ALA 24 11.81 +/- 0.17 0.005% * 0.2295% (0.69 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1521 (1.88, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 4.28, residual support = 42.9: T HG3 GLU- 3 - QB ALA 24 2.10 +/- 0.18 89.972% * 39.7159% (0.65 4.24 44.50) = 85.901% kept HB2 LYS+ 69 - QB ALA 24 3.34 +/- 0.52 10.020% * 58.5317% (0.90 4.51 32.92) = 14.099% kept HB2 LYS+ 58 - QB ALA 24 12.50 +/- 0.31 0.002% * 0.1756% (0.61 0.02 0.02) = 0.000% QB GLU- 60 - QB ALA 24 14.93 +/- 0.25 0.001% * 0.2511% (0.87 0.02 0.02) = 0.000% QB LYS+ 32 - QB ALA 24 12.72 +/- 0.15 0.002% * 0.0722% (0.25 0.02 0.02) = 0.000% QB GLU- 98 - QB ALA 24 17.81 +/- 1.63 0.000% * 0.2889% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ALA 24 13.33 +/- 0.37 0.002% * 0.0573% (0.20 0.02 0.02) = 0.000% HB VAL 39 - QB ALA 24 18.64 +/- 0.30 0.000% * 0.2738% (0.95 0.02 0.02) = 0.000% QB GLU- 89 - QB ALA 24 19.08 +/- 0.51 0.000% * 0.2596% (0.90 0.02 0.02) = 0.000% QB GLU- 101 - QB ALA 24 20.82 +/- 2.86 0.000% * 0.2212% (0.76 0.02 0.02) = 0.000% HG3 PRO 17 - QB ALA 24 18.82 +/- 0.47 0.000% * 0.0805% (0.28 0.02 0.02) = 0.000% HB VAL 82 - QB ALA 24 19.35 +/- 0.35 0.000% * 0.0722% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.19, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.13, residual support = 42.7: HG2 GLU- 3 - QB ALA 24 3.51 +/- 0.15 54.264% * 39.2118% (0.98 4.58 44.50) = 60.439% kept T HB2 LEU 68 - QB ALA 24 3.83 +/- 0.50 36.951% * 33.5150% (0.99 3.87 44.95) = 35.177% kept T HG LEU 68 - QB ALA 24 5.27 +/- 0.50 5.886% * 26.1605% (1.00 3.00 44.95) = 4.374% HB2 MET 26 - QB ALA 24 6.33 +/- 0.35 1.662% * 0.1744% (1.00 0.02 28.27) = 0.008% T HG2 PRO 23 - QB ALA 24 6.64 +/- 0.02 1.192% * 0.0306% (0.18 0.02 24.69) = 0.001% HG3 GLU- 19 - QB ALA 24 14.91 +/- 0.22 0.009% * 0.1732% (0.99 0.02 0.02) = 0.000% T HB ILE 48 - QB ALA 24 13.15 +/- 0.30 0.020% * 0.0539% (0.31 0.02 0.02) = 0.000% QG GLU- 98 - QB ALA 24 17.65 +/- 2.15 0.005% * 0.1568% (0.90 0.02 0.02) = 0.000% QG GLU- 101 - QB ALA 24 21.12 +/- 3.31 0.002% * 0.1653% (0.95 0.02 0.02) = 0.000% QG GLU- 89 - QB ALA 24 19.13 +/- 0.43 0.002% * 0.1744% (1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QB ALA 24 17.31 +/- 0.19 0.004% * 0.0920% (0.53 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 24 18.98 +/- 0.18 0.002% * 0.0920% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1523 (2.87, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: HB3 TYR 100 - QB ALA 24 22.47 +/- 3.29 14.650% * 43.6597% (0.87 0.02 0.02) = 36.439% kept HE3 LYS+ 33 - QB ALA 24 16.00 +/- 1.12 74.252% * 7.7660% (0.15 0.02 0.02) = 32.850% kept HB2 ASP- 83 - QB ALA 24 22.11 +/- 0.32 11.098% * 48.5742% (0.97 0.02 0.02) = 30.711% kept Distance limit 4.78 A violated in 20 structures by 10.38 A, eliminated. Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 44.5: T HA GLU- 3 - QB ALA 24 3.95 +/- 0.05 86.289% * 97.6468% (1.00 4.84 44.50) = 99.978% kept HB THR 2 - QB ALA 24 7.07 +/- 0.60 3.354% * 0.2286% (0.57 0.02 0.89) = 0.009% HA MET 26 - QB ALA 24 6.88 +/- 0.08 3.124% * 0.2124% (0.53 0.02 28.27) = 0.008% HA THR 2 - QB ALA 24 6.12 +/- 0.19 6.348% * 0.0546% (0.14 0.02 0.89) = 0.004% T HA LEU 71 - QB ALA 24 8.53 +/- 0.10 0.860% * 0.0799% (0.20 0.02 0.02) = 0.001% HA GLU- 94 - QB ALA 24 18.47 +/- 0.30 0.008% * 0.2124% (0.53 0.02 0.02) = 0.000% T HA GLU- 101 - QB ALA 24 23.09 +/- 3.36 0.005% * 0.3502% (0.87 0.02 0.02) = 0.000% HA LYS+ 99 - QB ALA 24 20.87 +/- 2.67 0.006% * 0.2286% (0.57 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 24 21.18 +/- 0.78 0.004% * 0.2286% (0.57 0.02 0.02) = 0.000% HB THR 85 - QB ALA 24 23.24 +/- 0.58 0.002% * 0.3621% (0.90 0.02 0.02) = 0.000% HA ALA 116 - QB ALA 24 48.19 +/-12.23 0.000% * 0.3957% (0.98 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1525 (4.35, 0.62, 60.31 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 4.95, residual support = 30.5: T HA VAL 4 - QB ALA 24 3.49 +/- 0.20 45.404% * 44.1461% (0.41 6.84 33.75) = 56.457% kept HA LYS+ 69 - QB ALA 24 3.56 +/- 0.17 40.677% * 30.3813% (0.73 2.66 32.92) = 34.809% kept HB2 SER 67 - QB ALA 24 4.37 +/- 0.36 12.708% * 24.3881% (0.84 1.86 0.16) = 8.729% kept HA ASP- 75 - QB ALA 24 6.65 +/- 0.26 1.002% * 0.0970% (0.31 0.02 0.02) = 0.003% HA LYS+ 66 - QB ALA 24 9.12 +/- 0.16 0.143% * 0.2516% (0.80 0.02 0.02) = 0.001% HA ALA 65 - QB ALA 24 11.77 +/- 0.16 0.031% * 0.3114% (0.99 0.02 0.02) = 0.000% HA ASN 29 - QB ALA 24 13.21 +/- 0.15 0.016% * 0.2725% (0.87 0.02 0.02) = 0.000% HA LYS+ 58 - QB ALA 24 14.46 +/- 0.34 0.009% * 0.0485% (0.15 0.02 0.02) = 0.000% HA SER 95 - QB ALA 24 15.55 +/- 0.27 0.006% * 0.0550% (0.18 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 24 16.87 +/- 0.19 0.004% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1526 (4.54, 0.62, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.35, residual support = 24.7: HA PRO 23 - QB ALA 24 3.92 +/- 0.03 99.824% * 95.7266% (0.69 3.35 24.69) = 99.999% kept HA LYS+ 20 - QB ALA 24 11.90 +/- 0.08 0.127% * 0.7672% (0.92 0.02 0.02) = 0.001% HB THR 10 - QB ALA 24 15.73 +/- 0.16 0.024% * 0.5376% (0.65 0.02 0.02) = 0.000% HA SER 45 - QB ALA 24 20.14 +/- 0.38 0.005% * 0.7862% (0.95 0.02 0.02) = 0.000% HA PHE 91 - QB ALA 24 21.23 +/- 1.56 0.004% * 0.8021% (0.97 0.02 0.02) = 0.000% HA TYR 100 - QB ALA 24 22.59 +/- 2.90 0.004% * 0.7453% (0.90 0.02 0.02) = 0.000% HA THR 41 - QB ALA 24 22.27 +/- 0.19 0.003% * 0.4705% (0.57 0.02 0.02) = 0.000% HB THR 11 - QB ALA 24 18.75 +/- 0.16 0.008% * 0.1645% (0.20 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1527 (4.35, 4.08, 45.10 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 6.0, residual support = 46.9: T HB2 SER 67 - HA1 GLY 25 2.08 +/- 0.09 99.792% * 98.2016% (0.51 6.00 46.90) = 99.999% kept HA LYS+ 66 - HA1 GLY 25 6.99 +/- 0.12 0.072% * 0.3138% (0.49 0.02 0.02) = 0.000% HA LYS+ 69 - HA1 GLY 25 6.91 +/- 0.14 0.077% * 0.2846% (0.45 0.02 5.73) = 0.000% HA VAL 4 - HA1 GLY 25 7.61 +/- 0.23 0.045% * 0.1611% (0.25 0.02 0.40) = 0.000% HA ALA 65 - HA1 GLY 25 9.90 +/- 0.14 0.009% * 0.3884% (0.61 0.02 0.02) = 0.000% HA ASN 29 - HA1 GLY 25 12.83 +/- 0.13 0.002% * 0.3399% (0.53 0.02 0.02) = 0.000% HA ASP- 75 - HA1 GLY 25 12.25 +/- 0.30 0.002% * 0.1210% (0.19 0.02 0.02) = 0.000% HA SER 95 - HA1 GLY 25 15.19 +/- 0.20 0.001% * 0.0686% (0.11 0.02 0.02) = 0.000% HA LYS+ 58 - HA1 GLY 25 18.97 +/- 0.39 0.000% * 0.0605% (0.09 0.02 0.02) = 0.000% HA ASP- 55 - HA1 GLY 25 23.26 +/- 0.16 0.000% * 0.0605% (0.09 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.589, support = 4.97, residual support = 46.9: T HB2 SER 67 - HA2 GLY 25 3.80 +/- 0.10 95.607% * 98.4909% (0.59 4.97 46.90) = 99.989% kept HA VAL 4 - HA2 GLY 25 7.10 +/- 0.19 2.318% * 0.2744% (0.41 0.02 0.40) = 0.007% HA LYS+ 66 - HA2 GLY 25 8.29 +/- 0.12 0.902% * 0.2102% (0.31 0.02 0.02) = 0.002% HA LYS+ 69 - HA2 GLY 25 8.26 +/- 0.15 0.925% * 0.1791% (0.27 0.02 5.73) = 0.002% HA ALA 65 - HA2 GLY 25 10.76 +/- 0.17 0.189% * 0.3779% (0.56 0.02 0.02) = 0.001% HA ASN 29 - HA2 GLY 25 13.27 +/- 0.18 0.054% * 0.2423% (0.36 0.02 0.02) = 0.000% HA LYS+ 58 - HA2 GLY 25 20.38 +/- 0.38 0.004% * 0.1363% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 25 40.85 +/- 8.76 0.000% * 0.0889% (0.13 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 4.89, residual support = 46.9: HA SER 67 - HA1 GLY 25 3.58 +/- 0.07 99.968% * 97.3403% (0.35 4.89 46.90) = 100.000% kept HA LEU 61 - HA1 GLY 25 14.48 +/- 0.30 0.023% * 0.3983% (0.35 0.02 0.02) = 0.000% HA ARG+ 47 - HA1 GLY 25 19.10 +/- 0.45 0.004% * 0.5634% (0.49 0.02 0.02) = 0.000% HA PRO 17 - HA1 GLY 25 23.21 +/- 0.30 0.001% * 0.7036% (0.62 0.02 0.02) = 0.000% HA THR 42 - HA1 GLY 25 21.71 +/- 0.29 0.002% * 0.3154% (0.28 0.02 0.02) = 0.000% HA ASP- 15 - HA1 GLY 25 28.67 +/- 0.35 0.000% * 0.6790% (0.59 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.476, support = 3.88, residual support = 46.9: HA SER 67 - HA2 GLY 25 5.00 +/- 0.07 99.851% * 97.6467% (0.48 3.88 46.90) = 99.999% kept HA LEU 61 - HA2 GLY 25 15.90 +/- 0.30 0.097% * 0.5040% (0.48 0.02 0.02) = 0.000% HA ARG+ 47 - HA2 GLY 25 19.93 +/- 0.44 0.025% * 0.6074% (0.57 0.02 0.02) = 0.000% HA PRO 17 - HA2 GLY 25 23.41 +/- 0.29 0.010% * 0.5810% (0.55 0.02 0.02) = 0.000% HA THR 42 - HA2 GLY 25 21.75 +/- 0.31 0.015% * 0.1569% (0.15 0.02 0.02) = 0.000% HA ASP- 15 - HA2 GLY 25 29.01 +/- 0.34 0.003% * 0.5040% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 6.34, residual support = 110.6: QD TYR 22 - HD2 PRO 23 3.43 +/- 0.11 99.957% * 99.5065% (0.49 6.34 110.57) = 100.000% kept QD TYR 77 - HD2 PRO 23 12.57 +/- 0.14 0.042% * 0.3031% (0.47 0.02 0.02) = 0.000% HD22 ASN 88 - HD2 PRO 23 23.81 +/- 0.88 0.001% * 0.1905% (0.30 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1533 (6.94, 3.92, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 5.77, residual support = 110.6: QD TYR 22 - HD3 PRO 23 3.07 +/- 0.11 99.969% * 99.4896% (0.45 5.77 110.57) = 100.000% kept QD TYR 77 - HD3 PRO 23 11.87 +/- 0.14 0.030% * 0.3702% (0.48 0.02 0.02) = 0.000% HD22 ASN 88 - HD3 PRO 23 23.04 +/- 0.92 0.001% * 0.1402% (0.18 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1534 (7.41, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.44, residual support = 32.7: HN MET 26 - HG3 PRO 23 2.84 +/- 0.29 99.967% * 99.5658% (0.34 6.44 32.75) = 100.000% kept HN LYS+ 66 - HG3 PRO 23 11.22 +/- 0.24 0.032% * 0.0505% (0.06 0.02 0.02) = 0.000% HE21 GLN 49 - HG3 PRO 23 21.36 +/- 0.32 0.001% * 0.1721% (0.19 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 PRO 23 57.51 +/-13.86 0.000% * 0.2116% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.00, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.348, support = 5.66, residual support = 24.7: HN ALA 24 - HG3 PRO 23 5.05 +/- 0.05 99.387% * 99.2677% (0.35 5.66 24.69) = 99.998% kept HN ALA 65 - HG3 PRO 23 11.95 +/- 0.60 0.596% * 0.3507% (0.35 0.02 0.02) = 0.002% HD21 ASN 12 - HG3 PRO 23 22.39 +/- 0.36 0.013% * 0.0906% (0.09 0.02 0.02) = 0.000% HN LYS+ 109 - HG3 PRO 23 35.67 +/- 8.08 0.003% * 0.2910% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 3.89, residual support = 32.7: HN MET 26 - HG2 PRO 23 4.46 +/- 0.30 99.810% * 99.2846% (0.91 3.89 32.75) = 100.000% kept HN LYS+ 66 - HG2 PRO 23 12.97 +/- 0.24 0.182% * 0.0832% (0.15 0.02 0.02) = 0.000% HE21 GLN 49 - HG2 PRO 23 22.55 +/- 0.34 0.006% * 0.2835% (0.51 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 PRO 23 56.89 +/-14.36 0.001% * 0.3486% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1537 (4.78, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - QB ALA 24 13.81 +/- 0.20 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.49 A violated in 20 structures by 8.32 A, eliminated. Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.57, residual support = 57.1: QE TYR 5 - QB ALA 24 2.57 +/- 0.13 100.000% *100.0000% (0.95 3.57 57.05) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1539 (6.71, 0.62, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.47, residual support = 57.1: QD TYR 5 - QB ALA 24 3.37 +/- 0.15 99.978% * 99.6265% (1.00 4.47 57.05) = 100.000% kept QD PHE 51 - QB ALA 24 13.73 +/- 0.21 0.022% * 0.3735% (0.84 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1540 (7.42, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.34, residual support = 28.3: HN MET 26 - QB ALA 24 4.68 +/- 0.09 99.961% * 99.4929% (0.98 5.34 28.27) = 100.000% kept HE21 GLN 49 - QB ALA 24 17.41 +/- 0.30 0.038% * 0.2308% (0.61 0.02 0.02) = 0.000% HZ2 TRP 117 - QB ALA 24 51.45 +/-12.80 0.001% * 0.2763% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1541 (7.99, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.37, residual support = 21.6: O HN ALA 24 - QB ALA 24 2.08 +/- 0.07 99.995% * 98.9068% (0.84 4.37 21.61) = 100.000% kept HN ALA 65 - QB ALA 24 10.86 +/- 0.35 0.005% * 0.5412% (1.00 0.02 0.02) = 0.000% HD21 ASN 12 - QB ALA 24 20.52 +/- 0.27 0.000% * 0.2230% (0.41 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 24 34.68 +/- 6.86 0.000% * 0.3290% (0.61 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1542 (8.12, 0.62, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.71, residual support = 26.6: HN GLY 25 - QB ALA 24 3.35 +/- 0.20 96.295% * 98.5103% (0.87 5.71 26.55) = 99.994% kept HN THR 2 - QB ALA 24 7.50 +/- 0.76 1.063% * 0.2890% (0.73 0.02 0.89) = 0.003% HN LEU 71 - QB ALA 24 6.18 +/- 0.11 2.576% * 0.0992% (0.25 0.02 0.02) = 0.003% HN GLU- 8 - QB ALA 24 11.50 +/- 0.22 0.063% * 0.3970% (1.00 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 24 21.65 +/- 3.04 0.002% * 0.1937% (0.49 0.02 0.02) = 0.000% HN THR 106 - QB ALA 24 30.50 +/- 5.33 0.000% * 0.1784% (0.45 0.02 0.02) = 0.000% HN LYS+ 119 - QB ALA 24 52.61 +/-14.51 0.000% * 0.3324% (0.84 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1543 (8.45, 0.62, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.36, residual support = 32.9: HN LYS+ 69 - QB ALA 24 2.96 +/- 0.06 99.996% * 99.2569% (0.95 5.36 32.92) = 100.000% kept HN SER 95 - QB ALA 24 16.99 +/- 0.53 0.003% * 0.0775% (0.20 0.02 0.02) = 0.000% HN ASP- 15 - QB ALA 24 22.97 +/- 0.24 0.000% * 0.3879% (0.99 0.02 0.02) = 0.000% HN GLU- 89 - QB ALA 24 23.99 +/- 0.42 0.000% * 0.1905% (0.49 0.02 0.02) = 0.000% HN ALA 13 - QB ALA 24 21.25 +/- 0.16 0.001% * 0.0871% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.86, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.31, residual support = 57.1: HN TYR 5 - QB ALA 24 4.50 +/- 0.15 99.771% * 99.5782% (1.00 5.31 57.05) = 100.000% kept HN MET 18 - QB ALA 24 16.14 +/- 0.19 0.047% * 0.3473% (0.92 0.02 0.02) = 0.000% HN THR 62 - QB ALA 24 12.91 +/- 0.34 0.182% * 0.0745% (0.20 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1545 (6.43, 3.59, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.432, support = 3.3, residual support = 57.1: T QE TYR 5 - HA ALA 24 3.04 +/- 0.18 100.000% *100.0000% (0.43 3.30 57.05) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1546 (6.72, 3.59, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.562, support = 4.0, residual support = 57.1: T QD TYR 5 - HA ALA 24 2.90 +/- 0.20 99.995% * 99.4846% (0.56 4.00 57.05) = 100.000% kept QD PHE 51 - HA ALA 24 15.06 +/- 0.23 0.005% * 0.5154% (0.58 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1547 (7.42, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 4.78, residual support = 28.3: HN MET 26 - HA ALA 24 3.92 +/- 0.28 99.991% * 99.4342% (0.58 4.78 28.27) = 100.000% kept HE21 GLN 49 - HA ALA 24 18.99 +/- 0.30 0.008% * 0.2575% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA ALA 24 61.15 +/-14.67 0.000% * 0.3083% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.00, 3.59, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.589, support = 3.79, residual support = 21.6: O HN ALA 24 - HA ALA 24 2.84 +/- 0.04 99.975% * 98.9527% (0.59 3.79 21.61) = 100.000% kept HN ALA 65 - HA ALA 24 11.37 +/- 0.42 0.025% * 0.4862% (0.55 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 24 22.36 +/- 0.33 0.000% * 0.1042% (0.12 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 24 40.39 +/- 7.96 0.000% * 0.4569% (0.52 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.12, 3.59, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.589, support = 5.04, residual support = 26.6: O HN GLY 25 - HA ALA 24 3.31 +/- 0.12 99.805% * 98.7484% (0.59 5.04 26.55) = 100.000% kept HN THR 2 - HA ALA 24 10.65 +/- 1.02 0.154% * 0.1926% (0.29 0.02 0.89) = 0.000% HN GLU- 8 - HA ALA 24 12.28 +/- 0.25 0.039% * 0.3548% (0.53 0.02 0.02) = 0.000% HN TYR 100 - HA ALA 24 24.23 +/- 3.33 0.001% * 0.2873% (0.43 0.02 0.02) = 0.000% HN THR 106 - HA ALA 24 35.20 +/- 6.15 0.000% * 0.0986% (0.15 0.02 0.02) = 0.000% HN LYS+ 119 - HA ALA 24 62.61 +/-16.56 0.000% * 0.2400% (0.36 0.02 0.02) = 0.000% HN ALA 116 - HA ALA 24 56.17 +/-13.62 0.000% * 0.0783% (0.12 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.46, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 5.71, residual support = 32.9: HN LYS+ 69 - HA ALA 24 3.18 +/- 0.11 99.999% * 99.2952% (0.50 5.71 32.92) = 100.000% kept HN GLU- 89 - HA ALA 24 26.55 +/- 0.45 0.000% * 0.4022% (0.57 0.02 0.02) = 0.000% HN ASP- 15 - HA ALA 24 25.66 +/- 0.27 0.000% * 0.3026% (0.43 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 3.74, residual support = 57.1: HN TYR 5 - HA ALA 24 4.79 +/- 0.26 99.744% * 99.4025% (0.59 3.74 57.05) = 100.000% kept HN THR 62 - HA ALA 24 13.41 +/- 0.43 0.215% * 0.1055% (0.12 0.02 0.02) = 0.000% HN MET 18 - HA ALA 24 17.67 +/- 0.22 0.041% * 0.4920% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 5.56, residual support = 41.0: O HN MET 26 - HA1 GLY 25 3.45 +/- 0.11 99.998% * 99.5132% (0.60 5.56 41.04) = 100.000% kept HE21 GLN 49 - HA1 GLY 25 21.16 +/- 0.28 0.002% * 0.2215% (0.37 0.02 0.02) = 0.000% HZ2 TRP 117 - HA1 GLY 25 60.44 +/-13.75 0.000% * 0.2652% (0.45 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1553 (8.13, 4.08, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 4.22, residual support = 19.8: O HN GLY 25 - HA1 GLY 25 2.94 +/- 0.04 99.882% * 98.4960% (0.58 4.22 19.78) = 100.000% kept HN THR 2 - HA1 GLY 25 11.61 +/- 1.75 0.113% * 0.1231% (0.15 0.02 0.19) = 0.000% HN GLU- 8 - HA1 GLY 25 16.34 +/- 0.24 0.003% * 0.3192% (0.40 0.02 0.02) = 0.000% HN TYR 100 - HA1 GLY 25 21.73 +/- 3.94 0.002% * 0.4668% (0.58 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 25 35.23 +/- 6.37 0.000% * 0.0864% (0.11 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 25 47.10 +/-10.38 0.000% * 0.1372% (0.17 0.02 0.02) = 0.000% HN LYS+ 119 - HA1 GLY 25 61.90 +/-15.65 0.000% * 0.1683% (0.21 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 25 55.33 +/-12.68 0.000% * 0.2029% (0.25 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.45, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 1.17, residual support = 5.73: HN LYS+ 69 - HA1 GLY 25 4.31 +/- 0.13 99.998% * 97.1435% (0.61 1.17 5.73) = 100.000% kept HN ASP- 15 - HA1 GLY 25 28.93 +/- 0.28 0.001% * 1.5800% (0.58 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 25 28.31 +/- 0.37 0.001% * 1.2765% (0.47 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.582, support = 5.06, residual support = 41.0: O HN MET 26 - HA2 GLY 25 3.21 +/- 0.17 99.999% * 99.4651% (0.58 5.06 41.04) = 100.000% kept HE21 GLN 49 - HA2 GLY 25 22.32 +/- 0.25 0.001% * 0.2434% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA2 GLY 25 59.52 +/-13.93 0.000% * 0.2914% (0.43 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1556 (8.13, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.562, support = 3.48, residual support = 19.8: O HN GLY 25 - HA2 GLY 25 2.39 +/- 0.07 99.882% * 98.1833% (0.56 3.48 19.78) = 100.000% kept HN THR 2 - HA2 GLY 25 10.54 +/- 1.84 0.116% * 0.1486% (0.15 0.02 0.19) = 0.000% HN TYR 100 - HA2 GLY 25 21.72 +/- 4.15 0.001% * 0.5639% (0.56 0.02 0.02) = 0.000% HN GLU- 8 - HA2 GLY 25 16.71 +/- 0.23 0.001% * 0.3856% (0.38 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 25 34.41 +/- 6.66 0.000% * 0.1044% (0.10 0.02 0.02) = 0.000% HN LYS+ 119 - HA2 GLY 25 61.00 +/-15.82 0.000% * 0.2033% (0.20 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 25 46.13 +/-10.56 0.000% * 0.1657% (0.17 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 25 54.37 +/-12.83 0.000% * 0.2451% (0.24 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.45, 3.56, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.562, support = 0.02, residual support = 5.73: HN LYS+ 69 - HA2 GLY 25 5.75 +/- 0.12 99.868% * 33.2570% (0.56 0.02 5.73) = 99.965% kept HN SER 95 - HA2 GLY 25 18.01 +/- 0.49 0.109% * 6.9575% (0.12 0.02 0.02) = 0.023% HN ASP- 15 - HA2 GLY 25 29.10 +/- 0.28 0.006% * 34.8457% (0.59 0.02 0.02) = 0.006% HN GLU- 89 - HA2 GLY 25 29.16 +/- 0.33 0.006% * 17.1127% (0.29 0.02 0.02) = 0.003% HN ALA 13 - HA2 GLY 25 26.16 +/- 0.21 0.011% * 7.8271% (0.13 0.02 0.02) = 0.003% Distance limit 5.39 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 3.78, residual support = 47.5: HD3 PRO 23 - HG2 MET 26 3.80 +/- 0.40 77.126% * 37.7920% (0.95 3.00 32.75) = 67.949% kept HB3 SER 27 - HG2 MET 26 5.01 +/- 0.57 22.344% * 61.5309% (0.86 5.43 78.87) = 32.050% kept HA LYS+ 33 - HG2 MET 26 9.09 +/- 0.35 0.429% * 0.0651% (0.25 0.02 0.02) = 0.001% HA2 GLY 76 - HG2 MET 26 15.93 +/- 0.53 0.015% * 0.2559% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 26 12.57 +/- 0.32 0.060% * 0.0457% (0.17 0.02 0.02) = 0.000% HA VAL 38 - HG2 MET 26 14.96 +/- 0.44 0.021% * 0.0806% (0.30 0.02 0.02) = 0.000% QA GLY 86 - HG2 MET 26 20.15 +/- 0.57 0.004% * 0.1896% (0.72 0.02 0.02) = 0.000% QA GLY 87 - HG2 MET 26 21.69 +/- 0.62 0.002% * 0.0403% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.195, support = 3.96, residual support = 32.7: T HD3 PRO 23 - HB3 MET 26 2.47 +/- 0.43 98.116% * 92.2443% (0.19 3.96 32.75) = 99.982% kept HB3 SER 27 - HB3 MET 26 6.46 +/- 0.39 0.635% * 1.2161% (0.51 0.02 78.87) = 0.009% HA LEU 68 - HB3 MET 26 6.24 +/- 0.60 0.887% * 0.7508% (0.31 0.02 49.95) = 0.007% HB3 SER 67 - HB3 MET 26 7.02 +/- 0.34 0.336% * 0.5713% (0.24 0.02 7.33) = 0.002% HA LYS+ 33 - HB3 MET 26 11.27 +/- 0.33 0.018% * 1.5842% (0.66 0.02 0.02) = 0.000% HA VAL 38 - HB3 MET 26 16.41 +/- 0.23 0.002% * 1.6416% (0.69 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 MET 26 14.83 +/- 0.52 0.003% * 0.5169% (0.22 0.02 0.02) = 0.000% HB3 SER 45 - HB3 MET 26 20.00 +/- 0.52 0.001% * 0.7508% (0.31 0.02 0.02) = 0.000% HA VAL 39 - HB3 MET 26 18.06 +/- 0.36 0.001% * 0.2584% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 MET 26 35.91 +/- 7.16 0.000% * 0.4656% (0.19 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.51, residual support = 165.0: O HN MET 26 - HB3 MET 26 2.44 +/- 0.24 99.999% * 99.5843% (0.69 6.51 164.97) = 100.000% kept HE21 GLN 49 - HB3 MET 26 18.48 +/- 0.65 0.001% * 0.1892% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HB3 MET 26 58.56 +/-13.32 0.000% * 0.2265% (0.51 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 6.05, residual support = 78.9: HN SER 27 - HB3 MET 26 3.91 +/- 0.42 99.443% * 99.8598% (0.51 6.05 78.87) = 99.999% kept HN LEU 7 - HB3 MET 26 9.57 +/- 0.40 0.557% * 0.1402% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (7.41, 2.95, 31.84 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 6.7, residual support = 165.0: HN MET 26 - HG2 MET 26 4.38 +/- 0.20 98.101% * 99.6038% (0.79 6.70 164.97) = 99.998% kept HN LYS+ 66 - HG2 MET 26 8.59 +/- 0.61 1.874% * 0.1032% (0.27 0.02 0.02) = 0.002% HE21 GLN 49 - HG2 MET 26 17.46 +/- 0.56 0.025% * 0.1266% (0.34 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 MET 26 58.09 +/-12.68 0.000% * 0.1664% (0.44 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 2.0, residual support = 3.7: HN LEU 31 - HG2 MET 26 3.38 +/- 0.28 99.693% * 90.2704% (0.60 2.00 3.70) = 99.997% kept HN GLY 64 - HG2 MET 26 9.20 +/- 0.77 0.268% * 0.9628% (0.64 0.02 0.02) = 0.003% HN MET 96 - HG2 MET 26 13.98 +/- 1.20 0.024% * 1.3739% (0.91 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 26 17.13 +/- 2.57 0.011% * 1.4363% (0.95 0.02 0.02) = 0.000% HN GLY 86 - HG2 MET 26 20.66 +/- 0.46 0.002% * 0.9628% (0.64 0.02 0.02) = 0.000% HN GLY 87 - HG2 MET 26 22.41 +/- 0.51 0.001% * 1.0223% (0.68 0.02 0.02) = 0.000% HN TYR 107 - HG2 MET 26 31.58 +/- 6.60 0.001% * 1.0807% (0.72 0.02 0.02) = 0.000% HN GLY 108 - HG2 MET 26 34.29 +/- 7.07 0.000% * 1.4363% (0.95 0.02 0.02) = 0.000% HN SER 113 - HG2 MET 26 44.04 +/- 9.92 0.000% * 0.8426% (0.56 0.02 0.02) = 0.000% HN ALA 116 - HG2 MET 26 52.73 +/-11.67 0.000% * 0.6119% (0.41 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 7.42, residual support = 78.9: HN SER 27 - HG2 MET 26 2.86 +/- 0.71 99.867% * 99.9615% (0.93 7.42 78.87) = 100.000% kept HN LEU 7 - HG2 MET 26 10.23 +/- 0.57 0.133% * 0.0385% (0.13 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 6.74, residual support = 165.0: HN MET 26 - HG3 MET 26 4.36 +/- 0.05 99.983% * 99.5984% (0.94 6.74 164.97) = 100.000% kept HE21 GLN 49 - HG3 MET 26 18.64 +/- 0.57 0.017% * 0.1828% (0.58 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 MET 26 57.57 +/-12.27 0.000% * 0.2188% (0.69 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 0.75, residual support = 3.7: HN LEU 31 - HG3 MET 26 3.89 +/- 0.47 99.408% * 77.6746% (0.58 0.75 3.70) = 99.982% kept HN GLY 64 - HG3 MET 26 9.70 +/- 0.81 0.479% * 2.2092% (0.62 0.02 0.02) = 0.014% HN MET 96 - HG3 MET 26 13.96 +/- 1.09 0.063% * 3.1525% (0.88 0.02 0.02) = 0.003% HN LYS+ 99 - HG3 MET 26 16.58 +/- 2.76 0.041% * 3.2957% (0.92 0.02 0.02) = 0.002% HN GLY 86 - HG3 MET 26 21.28 +/- 0.58 0.004% * 2.2092% (0.62 0.02 0.02) = 0.000% HN GLY 87 - HG3 MET 26 23.07 +/- 0.56 0.003% * 2.3458% (0.66 0.02 0.02) = 0.000% HN GLY 108 - HG3 MET 26 33.60 +/- 6.76 0.001% * 3.2957% (0.92 0.02 0.02) = 0.000% HN TYR 107 - HG3 MET 26 30.87 +/- 6.28 0.001% * 2.4798% (0.69 0.02 0.02) = 0.000% HN SER 113 - HG3 MET 26 43.44 +/- 9.51 0.000% * 1.9334% (0.54 0.02 0.02) = 0.000% HN ALA 116 - HG3 MET 26 52.18 +/-11.25 0.000% * 1.4040% (0.39 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.59, residual support = 78.9: HN SER 27 - HG3 MET 26 2.33 +/- 0.53 99.974% * 99.9566% (0.90 6.59 78.87) = 100.000% kept HN LEU 7 - HG3 MET 26 11.26 +/- 0.56 0.026% * 0.0434% (0.13 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.97, residual support = 165.0: O HN MET 26 - HB2 MET 26 2.50 +/- 0.24 99.999% * 99.6113% (0.69 6.97 164.97) = 100.000% kept HE21 GLN 49 - HB2 MET 26 19.30 +/- 0.81 0.001% * 0.1769% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HB2 MET 26 58.14 +/-13.22 0.000% * 0.2118% (0.51 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.95, 2.19, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 6.05, residual support = 78.9: HN SER 27 - HB2 MET 26 3.94 +/- 0.14 99.593% * 99.9528% (0.66 6.05 78.87) = 100.000% kept HN LEU 7 - HB2 MET 26 9.99 +/- 0.47 0.407% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1570 (8.59, 2.19, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.416, support = 0.0193, residual support = 0.0193: HN GLU- 19 - HB2 MET 26 15.89 +/- 0.30 19.131% * 42.1118% (0.70 0.02 0.02) = 45.973% kept HN LEU 61 - HB2 MET 26 14.19 +/- 0.69 38.421% * 11.7347% (0.19 0.02 0.02) = 25.728% kept HN MET 1 - HB2 MET 26 15.24 +/- 2.62 27.475% * 10.5240% (0.17 0.02 0.02) = 16.500% kept HN GLU- 94 - HB2 MET 26 17.13 +/- 0.63 12.419% * 11.7347% (0.19 0.02 0.02) = 8.316% kept HN LEU 57 - HB2 MET 26 22.23 +/- 0.79 2.554% * 23.8948% (0.40 0.02 0.02) = 3.482% Distance limit 5.40 A violated in 20 structures by 6.42 A, eliminated. Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 7.09, residual support = 165.0: O HN MET 26 - HA MET 26 2.77 +/- 0.08 99.829% * 99.4529% (0.80 7.09 164.97) = 100.000% kept HN LYS+ 66 - HA MET 26 8.13 +/- 0.33 0.168% * 0.0974% (0.28 0.02 0.02) = 0.000% HN MET 26 - HA GLU- 101 22.65 +/- 3.94 0.001% * 0.0743% (0.21 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.02 +/- 0.23 0.001% * 0.1195% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 101 19.86 +/- 2.66 0.001% * 0.0258% (0.07 0.02 0.02) = 0.000% HE21 GLN 49 - HA GLU- 101 27.91 +/- 3.36 0.000% * 0.0316% (0.09 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 58.14 +/-12.61 0.000% * 0.1570% (0.45 0.02 0.02) = 0.000% HZ2 TRP 117 - HA GLU- 101 50.63 +/- 5.68 0.000% * 0.0416% (0.12 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1573 (8.94, 4.25, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 6.05, residual support = 78.9: O HN SER 27 - HA MET 26 2.39 +/- 0.12 99.993% * 99.7357% (0.72 6.05 78.87) = 100.000% kept HN LEU 7 - HA MET 26 12.36 +/- 0.27 0.005% * 0.1400% (0.31 0.02 0.02) = 0.000% HN SER 27 - HA GLU- 101 18.66 +/- 3.47 0.001% * 0.0872% (0.19 0.02 0.02) = 0.000% HN LEU 7 - HA GLU- 101 28.76 +/- 3.50 0.000% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 4.75, residual support = 32.7: HD3 PRO 23 - HB2 MET 26 2.16 +/- 0.38 99.761% * 98.2145% (0.53 4.75 32.75) = 99.999% kept HB3 SER 27 - HB2 MET 26 6.58 +/- 0.17 0.228% * 0.5399% (0.70 0.02 78.87) = 0.001% HA LYS+ 33 - HB2 MET 26 11.16 +/- 0.34 0.009% * 0.2634% (0.34 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 MET 26 15.49 +/- 0.72 0.001% * 0.4333% (0.56 0.02 0.02) = 0.000% HA VAL 38 - HB2 MET 26 16.40 +/- 0.22 0.001% * 0.3064% (0.40 0.02 0.02) = 0.000% QA GLY 86 - HB2 MET 26 22.25 +/- 0.71 0.000% * 0.2426% (0.31 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1575 (4.04, 2.19, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 0.75, residual support = 32.7: T HD2 PRO 23 - HB2 MET 26 3.71 +/- 0.43 99.994% * 96.7981% (0.68 0.75 32.75) = 100.000% kept HA1 GLY 40 - HB2 MET 26 20.02 +/- 0.64 0.005% * 1.4072% (0.37 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 26 31.64 +/- 6.56 0.001% * 0.5955% (0.16 0.02 0.02) = 0.000% HA VAL 114 - HB2 MET 26 48.61 +/-11.63 0.000% * 1.1992% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.55, residual support = 54.7: HD3 PRO 23 - HG3 MET 26 3.93 +/- 0.46 66.765% * 34.8791% (0.73 2.97 32.75) = 52.475% kept HB3 SER 27 - HG3 MET 26 4.66 +/- 0.51 32.741% * 64.4132% (0.95 4.20 78.87) = 47.523% kept HA LYS+ 33 - HG3 MET 26 9.11 +/- 0.22 0.463% * 0.1496% (0.46 0.02 0.02) = 0.002% HA VAL 38 - HG3 MET 26 15.44 +/- 0.36 0.018% * 0.1741% (0.54 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 MET 26 17.08 +/- 0.43 0.010% * 0.2462% (0.76 0.02 0.02) = 0.000% QA GLY 86 - HG3 MET 26 20.71 +/- 0.66 0.003% * 0.1378% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1577 (2.94, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.684, support = 5.47, residual support = 164.9: O T HG2 MET 26 - HA MET 26 3.39 +/- 0.38 71.406% * 96.0629% (0.68 5.48 164.97) = 99.927% kept HB2 ASP- 30 - HA MET 26 4.03 +/- 0.15 28.179% * 0.1742% (0.34 0.02 0.02) = 0.072% HE2 LYS+ 33 - HA MET 26 10.97 +/- 1.56 0.110% * 0.5095% (0.99 0.02 0.02) = 0.001% HB2 ASP- 70 - HA MET 26 9.56 +/- 0.24 0.157% * 0.1742% (0.34 0.02 0.02) = 0.000% HB2 ASP- 63 - HA MET 26 10.69 +/- 0.48 0.083% * 0.1742% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA GLU- 101 15.99 +/- 2.92 0.020% * 0.1349% (0.26 0.02 0.02) = 0.000% HB2 PHE 51 - HA MET 26 18.54 +/- 0.20 0.003% * 0.4580% (0.89 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA MET 26 14.20 +/- 0.95 0.015% * 0.0788% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA MET 26 19.59 +/- 0.71 0.002% * 0.5095% (0.99 0.02 0.02) = 0.000% HB2 ASP- 30 - HA GLU- 101 17.60 +/- 3.28 0.014% * 0.0461% (0.09 0.02 0.02) = 0.000% T HG2 MET 26 - HA GLU- 101 20.06 +/- 3.41 0.005% * 0.0929% (0.18 0.02 0.02) = 0.000% HB3 TYR 107 - HA GLU- 101 20.86 +/- 1.04 0.002% * 0.1173% (0.23 0.02 0.02) = 0.000% HB3 TYR 107 - HA MET 26 33.24 +/- 6.38 0.000% * 0.4430% (0.86 0.02 0.02) = 0.000% HB2 ASP- 55 - HA MET 26 25.85 +/- 0.21 0.000% * 0.2891% (0.56 0.02 0.02) = 0.000% HB3 PHE 16 - HA MET 26 26.32 +/- 0.19 0.000% * 0.2289% (0.45 0.02 0.02) = 0.000% HB2 ASP- 63 - HA GLU- 101 21.33 +/- 2.21 0.002% * 0.0461% (0.09 0.02 0.02) = 0.000% HB2 ASP- 70 - HA GLU- 101 25.29 +/- 3.44 0.001% * 0.0461% (0.09 0.02 0.02) = 0.000% HB2 PHE 51 - HA GLU- 101 31.47 +/- 3.26 0.000% * 0.1213% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA GLU- 101 33.54 +/- 3.25 0.000% * 0.1349% (0.26 0.02 0.02) = 0.000% HB3 PHE 16 - HA GLU- 101 35.29 +/- 4.16 0.000% * 0.0606% (0.12 0.02 0.02) = 0.000% HB2 ASP- 55 - HA GLU- 101 39.43 +/- 3.30 0.000% * 0.0766% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA GLU- 101 32.84 +/- 3.49 0.000% * 0.0209% (0.04 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 5.52, residual support = 165.0: O T HG3 MET 26 - HA MET 26 2.63 +/- 0.28 99.997% * 99.6827% (0.99 5.52 164.97) = 100.000% kept T HG3 MET 26 - HA GLU- 101 19.37 +/- 3.57 0.002% * 0.0957% (0.26 0.02 0.02) = 0.000% HB3 ASP- 83 - HA MET 26 22.33 +/- 0.48 0.000% * 0.1118% (0.31 0.02 0.02) = 0.000% HB3 ASP- 83 - HA GLU- 101 22.81 +/- 5.08 0.001% * 0.0296% (0.08 0.02 0.02) = 0.000% HB3 ASP- 55 - HA MET 26 26.20 +/- 0.22 0.000% * 0.0634% (0.17 0.02 0.02) = 0.000% HB3 ASP- 55 - HA GLU- 101 39.18 +/- 3.31 0.000% * 0.0168% (0.05 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1579 (2.18, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.823, support = 5.21, residual support = 142.8: O T HB2 MET 26 - HA MET 26 2.61 +/- 0.25 46.371% * 83.7385% (0.92 5.59 164.97) = 85.264% kept O T QG GLU- 101 - HA GLU- 101 2.60 +/- 0.56 52.021% * 12.8935% (0.26 3.00 14.41) = 14.728% kept HG LEU 68 - HA MET 26 5.51 +/- 1.07 0.948% * 0.2997% (0.92 0.02 49.95) = 0.006% HB2 LEU 68 - HA MET 26 6.87 +/- 0.79 0.200% * 0.3182% (0.98 0.02 49.95) = 0.001% T QG GLU- 98 - HA GLU- 101 6.90 +/- 1.69 0.439% * 0.0852% (0.26 0.02 0.02) = 0.001% T HG2 GLU- 3 - HA MET 26 11.97 +/- 0.17 0.005% * 0.2816% (0.86 0.02 0.02) = 0.000% T QG GLU- 98 - HA MET 26 14.69 +/- 2.84 0.004% * 0.3217% (0.99 0.02 0.02) = 0.000% HB ILE 48 - HA MET 26 12.80 +/- 0.32 0.003% * 0.1580% (0.49 0.02 0.02) = 0.000% T QG GLU- 101 - HA MET 26 18.58 +/- 3.94 0.001% * 0.3246% (1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA MET 26 14.58 +/- 0.25 0.001% * 0.2357% (0.72 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 16.70 +/- 3.92 0.002% * 0.0624% (0.19 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA MET 26 18.51 +/- 0.56 0.000% * 0.3182% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 26 16.45 +/- 0.23 0.001% * 0.1107% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 16.78 +/- 4.08 0.003% * 0.0293% (0.09 0.02 0.02) = 0.000% T QG GLU- 89 - HA MET 26 20.59 +/- 0.62 0.000% * 0.2997% (0.92 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 21.58 +/- 3.77 0.000% * 0.0793% (0.24 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 23.82 +/- 4.03 0.000% * 0.0793% (0.24 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 23.54 +/- 3.53 0.000% * 0.0793% (0.24 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 21.69 +/- 3.04 0.000% * 0.0418% (0.13 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 25.23 +/- 3.60 0.000% * 0.0843% (0.26 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 31.45 +/- 4.25 0.000% * 0.0746% (0.23 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 32.06 +/- 3.43 0.000% * 0.0843% (0.26 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1580 (1.99, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.994, support = 5.3, residual support = 164.9: O T HB3 MET 26 - HA MET 26 2.94 +/- 0.20 66.869% * 97.3628% (0.99 5.30 164.97) = 99.970% kept HG3 PRO 23 - HA MET 26 3.38 +/- 0.11 30.372% * 0.0568% (0.15 0.02 32.75) = 0.027% QG MET 102 - HA GLU- 101 5.36 +/- 0.62 2.621% * 0.0846% (0.23 0.02 8.58) = 0.003% HB3 LYS+ 34 - HA MET 26 10.46 +/- 0.23 0.034% * 0.2234% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA MET 26 9.62 +/- 0.52 0.062% * 0.1137% (0.31 0.02 0.02) = 0.000% HB2 GLU- 19 - HA MET 26 17.29 +/- 0.19 0.002% * 0.3555% (0.96 0.02 0.02) = 0.000% HB ILE 9 - HA MET 26 16.62 +/- 0.22 0.002% * 0.2815% (0.76 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 26 16.17 +/- 0.97 0.003% * 0.1938% (0.52 0.02 0.02) = 0.000% QG MET 102 - HA MET 26 21.41 +/- 4.06 0.001% * 0.3195% (0.86 0.02 0.02) = 0.000% HB3 GLU- 36 - HA MET 26 13.56 +/- 0.15 0.007% * 0.0568% (0.15 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 26 16.39 +/- 0.67 0.002% * 0.1256% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 101 15.20 +/- 3.18 0.010% * 0.0301% (0.08 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 101 18.91 +/- 4.16 0.004% * 0.0513% (0.14 0.02 0.02) = 0.000% T HB3 MET 26 - HA GLU- 101 21.80 +/- 3.77 0.001% * 0.0973% (0.26 0.02 0.02) = 0.000% HB3 GLU- 36 - HA GLU- 101 16.89 +/- 3.66 0.007% * 0.0150% (0.04 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 26 23.33 +/- 0.46 0.000% * 0.2815% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 101 20.82 +/- 3.44 0.001% * 0.0592% (0.16 0.02 0.02) = 0.000% HG3 PRO 23 - HA GLU- 101 22.28 +/- 4.21 0.002% * 0.0150% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 101 23.41 +/- 3.29 0.000% * 0.0333% (0.09 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 101 27.37 +/- 3.64 0.000% * 0.0745% (0.20 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 101 31.58 +/- 3.60 0.000% * 0.0941% (0.25 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 101 35.43 +/- 3.72 0.000% * 0.0745% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1581 (1.83, 2.95, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.839, support = 0.0194, residual support = 0.0855: HG2 LYS+ 32 - HG2 MET 26 7.06 +/- 0.26 50.476% * 17.7134% (0.98 0.02 0.11) = 62.274% kept QB LYS+ 32 - HG2 MET 26 7.98 +/- 0.22 24.236% * 7.9591% (0.44 0.02 0.11) = 13.435% kept HG LEU 35 - HG2 MET 26 9.06 +/- 0.88 13.123% * 14.2153% (0.79 0.02 0.02) = 12.993% kept HB2 LEU 35 - HG2 MET 26 9.88 +/- 1.03 8.149% * 14.2153% (0.79 0.02 0.02) = 8.068% kept T HB3 MET 46 - HG2 MET 26 12.13 +/- 0.44 1.992% * 10.7676% (0.60 0.02 0.02) = 1.494% HB2 LEU 50 - HG2 MET 26 13.19 +/- 0.55 1.232% * 17.1326% (0.95 0.02 0.02) = 1.470% HB VAL 82 - HG2 MET 26 17.18 +/- 0.52 0.248% * 7.9591% (0.44 0.02 0.02) = 0.137% HB2 LYS+ 58 - HG2 MET 26 15.53 +/- 0.66 0.464% * 2.7392% (0.15 0.02 0.02) = 0.088% HG3 PRO 17 - HG2 MET 26 20.79 +/- 0.76 0.080% * 7.2984% (0.41 0.02 0.02) = 0.041% Distance limit 4.61 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 1582 (1.28, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.823, support = 0.749, residual support = 3.7: HB3 LEU 31 - HG2 MET 26 3.34 +/- 0.52 93.953% * 83.4481% (0.82 0.75 3.70) = 99.901% kept HG LEU 31 - HG2 MET 26 5.77 +/- 0.61 5.177% * 1.1944% (0.44 0.02 3.70) = 0.079% QG LYS+ 21 - HG2 MET 26 8.80 +/- 0.73 0.386% * 1.8300% (0.68 0.02 0.02) = 0.009% HG13 ILE 79 - HG2 MET 26 9.42 +/- 0.51 0.212% * 2.6641% (0.99 0.02 0.02) = 0.007% HG12 ILE 48 - HG2 MET 26 9.98 +/- 0.73 0.172% * 0.9088% (0.34 0.02 0.02) = 0.002% T HG LEU 50 - HG2 MET 26 12.54 +/- 0.61 0.039% * 1.7235% (0.64 0.02 0.02) = 0.001% QG LYS+ 99 - HG2 MET 26 16.72 +/- 3.11 0.022% * 2.6641% (0.99 0.02 0.02) = 0.001% QG2 THR 10 - HG2 MET 26 14.47 +/- 0.51 0.017% * 1.2261% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 MET 26 14.98 +/- 0.58 0.014% * 0.7004% (0.26 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 MET 26 17.98 +/- 1.41 0.006% * 0.9999% (0.37 0.02 0.02) = 0.000% QB ALA 116 - HG2 MET 26 44.87 +/- 9.67 0.000% * 2.6406% (0.98 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1583 (0.85, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 6.09, residual support = 49.9: QD1 LEU 68 - HG2 MET 26 3.66 +/- 0.52 92.144% * 96.9790% (0.88 6.09 49.95) = 99.983% kept QD1 LEU 7 - HG2 MET 26 6.25 +/- 0.55 4.302% * 0.1097% (0.30 0.02 0.02) = 0.005% QG2 ILE 79 - HG2 MET 26 7.58 +/- 0.37 1.341% * 0.2715% (0.75 0.02 0.02) = 0.004% QD1 ILE 9 - HG2 MET 26 8.41 +/- 0.43 0.752% * 0.3553% (0.99 0.02 0.02) = 0.003% HG LEU 71 - HG2 MET 26 8.70 +/- 0.59 0.619% * 0.2155% (0.60 0.02 0.02) = 0.001% QD2 LEU 37 - HG2 MET 26 10.53 +/- 1.54 0.306% * 0.2968% (0.82 0.02 0.02) = 0.001% QG2 ILE 9 - HG2 MET 26 10.54 +/- 0.45 0.197% * 0.3482% (0.97 0.02 0.02) = 0.001% QD1 LEU 50 - HG2 MET 26 10.40 +/- 0.57 0.199% * 0.1869% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 MET 26 13.37 +/- 0.45 0.048% * 0.2845% (0.79 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 MET 26 13.82 +/- 0.32 0.039% * 0.3429% (0.95 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 MET 26 14.96 +/- 0.65 0.025% * 0.3521% (0.98 0.02 0.02) = 0.000% QG2 THR 10 - HG2 MET 26 14.47 +/- 0.51 0.028% * 0.2576% (0.72 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1584 (0.61, 2.95, 31.84 ppm): 5 chemical-shift based assignments, quality = 0.37, support = 2.84, residual support = 49.9: QD2 LEU 68 - HG2 MET 26 3.33 +/- 0.67 95.181% * 96.1573% (0.37 2.84 49.95) = 99.938% kept QD1 LEU 35 - HG2 MET 26 6.72 +/- 0.59 2.684% * 1.2375% (0.68 0.02 0.02) = 0.036% QB ALA 24 - HG2 MET 26 7.77 +/- 0.33 0.862% * 1.4425% (0.79 0.02 28.27) = 0.014% QG1 VAL 4 - HG2 MET 26 7.53 +/- 0.43 1.251% * 0.8769% (0.48 0.02 0.02) = 0.012% QG2 THR 10 - HG2 MET 26 14.47 +/- 0.51 0.023% * 0.2858% (0.16 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1585 (2.19, 2.42, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 5.41, residual support = 165.0: O T HB2 MET 26 - HG3 MET 26 2.68 +/- 0.23 96.026% * 97.0592% (0.86 5.41 164.97) = 99.988% kept HG LEU 68 - HG3 MET 26 5.67 +/- 0.97 2.155% * 0.3587% (0.86 0.02 49.95) = 0.008% HG2 PRO 23 - HG3 MET 26 5.48 +/- 0.42 1.484% * 0.1644% (0.39 0.02 32.75) = 0.003% HB2 LEU 68 - HG3 MET 26 7.42 +/- 0.61 0.282% * 0.3203% (0.76 0.02 49.95) = 0.001% QG GLU- 98 - HG3 MET 26 14.20 +/- 2.65 0.019% * 0.2426% (0.58 0.02 0.02) = 0.000% HG2 GLU- 3 - HG3 MET 26 13.39 +/- 0.32 0.007% * 0.3783% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 MET 26 14.05 +/- 0.30 0.005% * 0.3341% (0.80 0.02 0.02) = 0.000% QG GLU- 101 - HG3 MET 26 17.89 +/- 3.67 0.006% * 0.2747% (0.66 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 MET 26 12.20 +/- 0.33 0.012% * 0.0997% (0.24 0.02 0.02) = 0.000% HG3 GLU- 19 - HG3 MET 26 16.92 +/- 0.91 0.002% * 0.3203% (0.76 0.02 0.02) = 0.000% QG GLU- 89 - HG3 MET 26 18.84 +/- 0.63 0.001% * 0.3587% (0.86 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 MET 26 16.39 +/- 0.58 0.002% * 0.0890% (0.21 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1586 (1.83, 2.42, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 0.0194, residual support = 0.0884: HG2 LYS+ 32 - HG3 MET 26 7.49 +/- 0.42 53.605% * 17.7134% (0.95 0.02 0.11) = 65.714% kept QB LYS+ 32 - HG3 MET 26 8.54 +/- 0.42 24.290% * 7.9591% (0.43 0.02 0.11) = 13.380% kept HG LEU 35 - HG3 MET 26 10.01 +/- 0.83 10.209% * 14.2153% (0.76 0.02 0.02) = 10.043% kept HB2 LEU 35 - HG3 MET 26 10.71 +/- 1.04 7.784% * 14.2153% (0.76 0.02 0.02) = 7.658% kept HB3 MET 46 - HG3 MET 26 12.68 +/- 0.49 2.296% * 10.7676% (0.58 0.02 0.02) = 1.711% HB2 LEU 50 - HG3 MET 26 14.49 +/- 0.50 1.030% * 17.1326% (0.92 0.02 0.02) = 1.221% HB VAL 82 - HG3 MET 26 18.17 +/- 0.61 0.266% * 7.9591% (0.43 0.02 0.02) = 0.146% HB2 LYS+ 58 - HG3 MET 26 16.77 +/- 0.67 0.432% * 2.7392% (0.15 0.02 0.02) = 0.082% HG3 PRO 17 - HG3 MET 26 21.92 +/- 0.63 0.088% * 7.2984% (0.39 0.02 0.02) = 0.044% Distance limit 4.09 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.698, support = 5.19, residual support = 164.9: O T HB3 MET 26 - HB2 MET 26 1.75 +/- 0.00 72.123% * 97.9398% (0.70 5.20 164.97) = 99.977% kept T HG3 PRO 23 - HB2 MET 26 2.27 +/- 0.63 27.869% * 0.0583% (0.11 0.02 32.75) = 0.023% HB3 LYS+ 34 - HB2 MET 26 8.96 +/- 0.23 0.004% * 0.2292% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB2 MET 26 9.67 +/- 0.80 0.003% * 0.1166% (0.22 0.02 0.02) = 0.000% HB2 GLU- 19 - HB2 MET 26 14.84 +/- 0.27 0.000% * 0.3647% (0.68 0.02 0.02) = 0.000% HB ILE 9 - HB2 MET 26 14.57 +/- 0.37 0.000% * 0.2888% (0.53 0.02 0.02) = 0.000% HG3 MET 46 - HB2 MET 26 15.56 +/- 0.87 0.000% * 0.1988% (0.37 0.02 0.02) = 0.000% T HB3 GLU- 36 - HB2 MET 26 13.01 +/- 0.33 0.000% * 0.0583% (0.11 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 MET 26 16.22 +/- 0.91 0.000% * 0.1289% (0.24 0.02 0.02) = 0.000% QG MET 102 - HB2 MET 26 22.57 +/- 4.07 0.000% * 0.3278% (0.61 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 MET 26 21.04 +/- 0.65 0.000% * 0.2888% (0.53 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1588 (0.84, 2.19, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 3.53, residual support = 49.9: T QD1 LEU 68 - HB2 MET 26 3.27 +/- 0.73 98.743% * 93.1791% (0.45 3.53 49.95) = 99.991% kept QG2 ILE 79 - HB2 MET 26 8.91 +/- 0.51 0.337% * 0.7885% (0.68 0.02 0.02) = 0.003% QD1 ILE 9 - HB2 MET 26 9.26 +/- 0.35 0.284% * 0.7327% (0.63 0.02 0.02) = 0.002% HG LEU 71 - HB2 MET 26 9.35 +/- 0.73 0.234% * 0.7087% (0.61 0.02 0.02) = 0.002% QG2 ILE 9 - HB2 MET 26 11.72 +/- 0.33 0.073% * 0.7885% (0.68 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 MET 26 11.69 +/- 1.29 0.091% * 0.4626% (0.40 0.02 0.02) = 0.000% T QD1 LEU 50 - HB2 MET 26 10.87 +/- 0.70 0.099% * 0.2272% (0.19 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 MET 26 11.13 +/- 0.93 0.090% * 0.1617% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 MET 26 15.39 +/- 0.58 0.015% * 0.8009% (0.69 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 MET 26 15.58 +/- 0.32 0.014% * 0.8009% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HB2 MET 26 15.67 +/- 0.60 0.012% * 0.5764% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 MET 26 17.01 +/- 0.75 0.009% * 0.7729% (0.66 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1589 (0.84, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 6.24, residual support = 49.9: QD1 LEU 68 - HB3 MET 26 2.51 +/- 0.43 99.678% * 96.0308% (0.45 6.24 49.95) = 99.999% kept T QG2 ILE 79 - HB3 MET 26 8.38 +/- 0.48 0.087% * 0.4588% (0.68 0.02 0.02) = 0.000% HG LEU 71 - HB3 MET 26 8.57 +/- 0.59 0.074% * 0.4124% (0.61 0.02 0.02) = 0.000% T QD1 ILE 9 - HB3 MET 26 8.94 +/- 0.26 0.065% * 0.4264% (0.63 0.02 0.02) = 0.000% T QG2 ILE 9 - HB3 MET 26 11.45 +/- 0.30 0.015% * 0.4588% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 MET 26 11.83 +/- 1.37 0.017% * 0.2692% (0.40 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 MET 26 10.08 +/- 0.66 0.028% * 0.1322% (0.19 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 MET 26 10.37 +/- 0.86 0.026% * 0.0941% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 MET 26 15.00 +/- 0.50 0.003% * 0.4660% (0.69 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 MET 26 15.34 +/- 0.41 0.003% * 0.4660% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HB3 MET 26 15.16 +/- 0.43 0.003% * 0.3354% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 MET 26 16.67 +/- 0.58 0.002% * 0.4498% (0.66 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1590 (0.62, 2.00, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.213, support = 2.77, residual support = 46.8: QD2 LEU 68 - HB3 MET 26 3.27 +/- 1.08 87.000% * 26.1658% (0.14 2.96 49.95) = 85.853% kept QB ALA 24 - HB3 MET 26 5.99 +/- 0.24 5.097% * 72.6341% (0.68 1.68 28.27) = 13.963% kept QG1 VAL 4 - HB3 MET 26 6.01 +/- 0.39 6.938% * 0.6494% (0.51 0.02 0.02) = 0.170% QD1 LEU 35 - HB3 MET 26 7.88 +/- 0.58 0.947% * 0.4009% (0.31 0.02 0.02) = 0.014% QG2 THR 10 - HB3 MET 26 15.16 +/- 0.43 0.018% * 0.1498% (0.12 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1591 (4.70, 4.29, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.705, support = 3.78, residual support = 47.5: O T HA SER 27 - HB2 SER 27 2.40 +/- 0.04 99.872% * 97.9991% (0.71 3.78 47.48) = 99.999% kept HA ASP- 63 - HB2 SER 27 7.38 +/- 0.43 0.127% * 0.6416% (0.87 0.02 0.02) = 0.001% HA ASP- 52 - HB2 SER 27 20.58 +/- 0.42 0.000% * 0.3569% (0.49 0.02 0.02) = 0.000% HA ASN 88 - HB2 SER 27 23.15 +/- 0.32 0.000% * 0.6723% (0.91 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 27 21.80 +/- 0.25 0.000% * 0.3302% (0.45 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1592 (3.91, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.66, residual support = 47.5: O T HB3 SER 27 - HB2 SER 27 1.75 +/- 0.00 99.993% * 98.3223% (0.91 3.66 47.48) = 100.000% kept HD3 PRO 23 - HB2 SER 27 9.15 +/- 0.12 0.005% * 0.4337% (0.74 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 27 10.68 +/- 0.18 0.002% * 0.2428% (0.41 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 SER 27 19.58 +/- 0.34 0.000% * 0.4524% (0.77 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 27 18.72 +/- 0.20 0.000% * 0.2850% (0.49 0.02 0.02) = 0.000% QA GLY 86 - HB2 SER 27 20.39 +/- 0.58 0.000% * 0.2637% (0.45 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1593 (4.30, 3.91, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 3.66, residual support = 47.5: O T HB2 SER 27 - HB3 SER 27 1.75 +/- 0.00 99.993% * 98.0156% (0.97 3.66 47.48) = 100.000% kept HA SER 95 - HB3 SER 27 9.28 +/- 0.49 0.005% * 0.2081% (0.38 0.02 0.02) = 0.000% HB THR 62 - HB3 SER 27 11.36 +/- 0.76 0.001% * 0.1383% (0.25 0.02 0.02) = 0.000% HA LEU 35 - HB3 SER 27 13.20 +/- 0.18 0.001% * 0.0856% (0.15 0.02 0.02) = 0.000% HA VAL 82 - HB3 SER 27 17.56 +/- 0.29 0.000% * 0.4632% (0.84 0.02 0.02) = 0.000% HA ASP- 75 - HB3 SER 27 15.98 +/- 0.35 0.000% * 0.1235% (0.22 0.02 0.02) = 0.000% HA ASP- 55 - HB3 SER 27 23.77 +/- 0.23 0.000% * 0.2280% (0.41 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 SER 27 36.26 +/- 6.10 0.000% * 0.4238% (0.76 0.02 0.02) = 0.000% HA THR 111 - HB3 SER 27 41.11 +/- 7.41 0.000% * 0.3140% (0.57 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1594 (4.70, 3.91, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.91, residual support = 47.5: O T HA SER 27 - HB3 SER 27 3.04 +/- 0.01 99.820% * 97.1580% (0.53 3.91 47.48) = 99.998% kept HA ASP- 63 - HB3 SER 27 8.80 +/- 0.44 0.178% * 0.9436% (1.00 0.02 0.02) = 0.002% HA ASP- 52 - HB3 SER 27 21.10 +/- 0.29 0.001% * 0.7227% (0.76 0.02 0.02) = 0.000% HA ASN 88 - HB3 SER 27 23.13 +/- 0.30 0.001% * 0.9127% (0.97 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 27 21.12 +/- 0.19 0.001% * 0.2629% (0.28 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1595 (2.59, 4.29, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.414, support = 1.86, residual support = 26.2: QB ASN 29 - HB2 SER 27 3.94 +/- 0.44 99.430% * 88.4796% (0.41 1.86 26.25) = 99.989% kept HB3 TYR 5 - HB2 SER 27 11.94 +/- 0.24 0.152% * 2.1191% (0.92 0.02 0.02) = 0.004% HB3 ASP- 93 - HB2 SER 27 12.12 +/- 1.09 0.155% * 2.0817% (0.90 0.02 0.02) = 0.004% QE LYS+ 99 - HB2 SER 27 14.80 +/- 3.44 0.206% * 1.0338% (0.45 0.02 0.02) = 0.002% HB3 ASP- 75 - HB2 SER 27 16.93 +/- 0.49 0.020% * 1.7006% (0.74 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 SER 27 17.62 +/- 0.34 0.015% * 2.0090% (0.87 0.02 0.02) = 0.000% QG MET 18 - HB2 SER 27 18.91 +/- 0.32 0.010% * 1.4588% (0.63 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 SER 27 18.26 +/- 0.27 0.012% * 1.1174% (0.49 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1596 (8.95, 4.29, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.852, support = 5.76, residual support = 47.5: O HN SER 27 - HB2 SER 27 3.70 +/- 0.08 99.979% * 99.9420% (0.85 5.76 47.48) = 100.000% kept HN LEU 7 - HB2 SER 27 15.23 +/- 0.30 0.021% * 0.0580% (0.14 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1597 (9.34, 4.29, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 6.81, residual support = 26.2: HN ASN 29 - HB2 SER 27 3.26 +/- 0.15 100.000% *100.0000% (0.63 6.81 26.25) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1598 (8.94, 3.91, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 6.36, residual support = 47.5: O HN SER 27 - HB3 SER 27 2.74 +/- 0.10 99.996% * 99.8441% (0.69 6.36 47.48) = 100.000% kept HN LEU 7 - HB3 SER 27 14.88 +/- 0.25 0.004% * 0.1559% (0.34 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1599 (9.34, 3.91, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 6.18, residual support = 26.2: HN ASN 29 - HB3 SER 27 3.21 +/- 0.11 100.000% *100.0000% (0.92 6.18 26.25) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1600 (5.20, 3.91, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA LEU 50 - HB3 SER 27 14.76 +/- 0.23 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.03 A violated in 20 structures by 9.73 A, eliminated. Peak unassigned. Peak 1601 (5.20, 4.29, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.142, support = 0.02, residual support = 0.02: HA LEU 50 - HB2 SER 27 14.27 +/- 0.37 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.19 A violated in 20 structures by 9.09 A, eliminated. Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 7.88, residual support = 49.0: HN LEU 28 - HB2 SER 27 2.80 +/- 0.16 99.995% * 98.9084% (0.60 7.88 49.01) = 100.000% kept HN VAL 39 - HB2 SER 27 16.82 +/- 0.21 0.002% * 0.2819% (0.67 0.02 0.02) = 0.000% HN MET 102 - HB2 SER 27 19.47 +/- 2.96 0.002% * 0.3672% (0.87 0.02 0.02) = 0.000% HN SER 103 - HB2 SER 27 21.95 +/- 2.71 0.001% * 0.1457% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HB2 SER 27 22.33 +/- 0.53 0.000% * 0.1889% (0.45 0.02 0.02) = 0.000% HN ASP- 55 - HB2 SER 27 23.26 +/- 0.40 0.000% * 0.1079% (0.26 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1603 (8.30, 3.91, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.91, residual support = 49.0: HN LEU 28 - HB3 SER 27 3.62 +/- 0.11 99.966% * 98.7578% (0.65 6.91 49.01) = 100.000% kept HN MET 102 - HB3 SER 27 18.55 +/- 3.17 0.013% * 0.4179% (0.95 0.02 0.02) = 0.000% HN VAL 39 - HB3 SER 27 15.86 +/- 0.16 0.014% * 0.3208% (0.73 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 27 20.89 +/- 2.90 0.005% * 0.1658% (0.38 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 27 23.00 +/- 0.43 0.002% * 0.2150% (0.49 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 27 23.82 +/- 0.27 0.001% * 0.1228% (0.28 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 216.3: O T HB2 LEU 28 - HB3 LEU 28 1.75 +/- 0.00 99.353% * 99.0728% (0.80 5.00 216.28) = 100.000% kept HB2 LEU 31 - HB3 LEU 28 4.18 +/- 0.40 0.632% * 0.0708% (0.14 0.02 29.85) = 0.000% HB VAL 43 - HB3 LEU 28 8.62 +/- 1.33 0.011% * 0.2289% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 34 - HB3 LEU 28 10.06 +/- 0.45 0.003% * 0.0900% (0.18 0.02 0.02) = 0.000% HB VAL 38 - HB3 LEU 28 12.96 +/- 0.64 0.001% * 0.0708% (0.14 0.02 0.02) = 0.000% HG3 GLN 56 - HB3 LEU 28 20.53 +/- 0.89 0.000% * 0.4043% (0.82 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 LEU 28 18.85 +/- 0.59 0.000% * 0.0624% (0.13 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1605 (3.52, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.709, support = 7.85, residual support = 166.2: T HA2 GLY 64 - HB2 LEU 28 2.15 +/- 0.45 100.000% *100.0000% (0.71 7.85 166.19) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1606 (3.52, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 7.85, residual support = 166.2: T HA2 GLY 64 - HB3 LEU 28 3.30 +/- 0.50 100.000% *100.0000% (0.56 7.85 166.19) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1607 (3.52, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 8.28, residual support = 166.2: HA2 GLY 64 - HG LEU 28 4.07 +/- 0.82 99.700% * 99.9298% (0.87 8.28 166.19) = 100.000% kept T HA2 GLY 64 - HG3 ARG+ 47 12.35 +/- 1.03 0.300% * 0.0702% (0.25 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1608 (3.52, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 10.0, residual support = 166.2: T HA2 GLY 64 - QD1 LEU 28 3.01 +/- 0.35 100.000% *100.0000% (0.69 10.00 166.19) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1609 (3.53, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 9.61, residual support = 166.2: T HA2 GLY 64 - QD2 LEU 28 4.39 +/- 0.33 100.000% *100.0000% (0.98 9.61 166.19) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1610 (3.82, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.44, residual support = 166.2: T HA1 GLY 64 - HB3 LEU 28 3.32 +/- 0.62 98.231% * 98.2845% (0.40 6.44 166.19) = 99.989% kept HA LEU 31 - HB3 LEU 28 6.91 +/- 0.26 1.764% * 0.6274% (0.82 0.02 29.85) = 0.011% QB SER 103 - HB3 LEU 28 21.24 +/- 3.23 0.004% * 0.1936% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 28 22.01 +/- 0.55 0.002% * 0.1564% (0.20 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 28 42.95 +/- 7.72 0.000% * 0.5240% (0.68 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 28 36.96 +/- 5.84 0.000% * 0.2140% (0.28 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.44, residual support = 166.2: T HA1 GLY 64 - HB2 LEU 28 2.11 +/- 0.26 99.942% * 98.2845% (0.40 6.44 166.19) = 100.000% kept HA LEU 31 - HB2 LEU 28 7.54 +/- 0.09 0.058% * 0.6274% (0.82 0.02 29.85) = 0.000% QB SER 103 - HB2 LEU 28 21.25 +/- 3.07 0.000% * 0.1936% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 28 23.27 +/- 0.30 0.000% * 0.1564% (0.20 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 28 43.20 +/- 7.61 0.000% * 0.5240% (0.68 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 28 37.14 +/- 5.74 0.000% * 0.2140% (0.28 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.418, support = 5.54, residual support = 89.9: T HA1 GLY 64 - QB ASN 29 3.59 +/- 0.47 73.752% * 68.8636% (0.36 6.18 102.58) = 87.530% kept QB SER 95 - QB ASN 29 4.55 +/- 0.69 25.786% * 28.0556% (0.85 1.05 0.76) = 12.468% kept HB3 SER 67 - QB ASN 29 10.12 +/- 0.52 0.153% * 0.3361% (0.54 0.02 0.02) = 0.001% HA LEU 68 - QB ASN 29 9.82 +/- 0.34 0.177% * 0.2661% (0.43 0.02 0.02) = 0.001% HB3 SER 45 - QB ASN 29 11.66 +/- 0.65 0.066% * 0.2661% (0.43 0.02 0.02) = 0.000% HB THR 41 - QB ASN 29 13.72 +/- 0.46 0.025% * 0.5323% (0.85 0.02 0.02) = 0.000% QB SER 103 - QB ASN 29 15.25 +/- 2.35 0.024% * 0.3361% (0.54 0.02 0.02) = 0.000% HA VAL 39 - QB ASN 29 14.76 +/- 0.26 0.016% * 0.4958% (0.79 0.02 0.02) = 0.000% HD2 PRO 17 - QB ASN 29 22.85 +/- 0.26 0.001% * 0.3840% (0.61 0.02 0.02) = 0.000% HA1 GLY 108 - QB ASN 29 29.24 +/- 3.97 0.000% * 0.3840% (0.61 0.02 0.02) = 0.000% QB SER 113 - QB ASN 29 35.89 +/- 5.61 0.000% * 0.0803% (0.13 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1613 (1.80, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.57, residual support = 28.1: T HB2 LEU 61 - QD2 LEU 28 2.79 +/- 0.49 97.494% * 92.9476% (0.20 3.57 28.10) = 99.970% kept HG LEU 35 - QD2 LEU 28 6.59 +/- 0.56 1.013% * 0.9876% (0.38 0.02 0.02) = 0.011% HB2 LEU 35 - QD2 LEU 28 7.06 +/- 0.89 0.795% * 0.9876% (0.38 0.02 0.02) = 0.009% HB3 MET 46 - QD2 LEU 28 7.65 +/- 0.68 0.359% * 1.4898% (0.57 0.02 0.02) = 0.006% HB3 LYS+ 66 - QD2 LEU 28 8.25 +/- 0.60 0.262% * 0.9876% (0.38 0.02 6.83) = 0.003% QB GLU- 3 - QD2 LEU 28 11.40 +/- 0.70 0.036% * 1.7023% (0.65 0.02 0.02) = 0.001% HD2 LYS+ 20 - QD2 LEU 28 10.95 +/- 0.39 0.041% * 0.8976% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1614 (1.64, 0.80, 24.07 ppm): 13 chemical-shift based assignments, quality = 0.571, support = 0.0179, residual support = 0.0179: HB VAL 73 - QD2 LEU 28 5.19 +/- 0.74 61.483% * 6.2390% (0.57 0.02 0.02) = 57.654% kept HG LEU 7 - QD2 LEU 28 7.04 +/- 0.75 10.642% * 6.2390% (0.57 0.02 0.02) = 9.979% kept HB2 LEU 7 - QD2 LEU 28 7.42 +/- 0.34 6.743% * 8.4217% (0.76 0.02 0.02) = 8.535% kept HB2 ARG+ 47 - QD2 LEU 28 8.61 +/- 0.87 4.872% * 10.6350% (0.97 0.02 0.02) = 7.788% kept HG2 LYS+ 34 - QD2 LEU 28 8.21 +/- 0.43 4.120% * 9.2046% (0.84 0.02 0.02) = 5.700% kept HD3 LYS+ 34 - QD2 LEU 28 8.43 +/- 0.66 3.909% * 8.4217% (0.76 0.02 0.02) = 4.947% QD LYS+ 92 - QD2 LEU 28 11.10 +/- 1.81 1.545% * 11.0199% (1.00 0.02 0.02) = 2.558% HB3 LYS+ 58 - QD2 LEU 28 7.82 +/- 0.47 5.381% * 2.0048% (0.18 0.02 0.02) = 1.621% HD3 LYS+ 33 - QD2 LEU 28 10.39 +/- 0.63 1.056% * 6.6839% (0.61 0.02 0.02) = 1.061% QD LYS+ 99 - QD2 LEU 28 14.19 +/- 2.42 0.248% * 4.1359% (0.38 0.02 0.02) = 0.154% QD LYS+ 119 - QD2 LEU 28 48.61 +/-10.58 0.001% * 10.6350% (0.97 0.02 0.02) = 0.001% QD LYS+ 120 - QD2 LEU 28 50.98 +/-11.39 0.001% * 10.9955% (1.00 0.02 0.02) = 0.001% QB LYS+ 118 - QD2 LEU 28 45.75 +/- 9.49 0.001% * 5.3640% (0.49 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 20 structures by 0.72 A, eliminated. Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.13, support = 7.12, residual support = 29.8: HN LEU 31 - HA LEU 28 2.89 +/- 0.07 96.253% * 91.3375% (0.13 7.13 29.85) = 99.987% kept HN GLY 64 - HA LEU 28 5.25 +/- 0.64 3.693% * 0.2910% (0.15 0.02 166.19) = 0.012% HN MET 96 - HA LEU 28 10.90 +/- 1.05 0.043% * 0.6831% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 28 15.78 +/- 1.79 0.005% * 0.8088% (0.41 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 28 17.69 +/- 2.16 0.002% * 0.6236% (0.32 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 28 17.21 +/- 0.49 0.002% * 0.2910% (0.15 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 28 18.68 +/- 0.37 0.001% * 0.3288% (0.17 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 28 32.85 +/- 5.79 0.000% * 1.6468% (0.84 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 28 35.70 +/- 6.19 0.000% * 0.8088% (0.41 0.02 0.02) = 0.000% HN SER 113 - HA LEU 28 45.82 +/- 8.85 0.000% * 1.6468% (0.84 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 28 54.57 +/-10.53 0.000% * 1.5338% (0.78 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.30, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 7.64, residual support = 216.3: O HN LEU 28 - HA LEU 28 2.74 +/- 0.02 99.987% * 97.8464% (0.29 7.64 216.28) = 100.000% kept HN VAL 39 - HA LEU 28 12.76 +/- 0.29 0.010% * 0.3088% (0.35 0.02 0.02) = 0.000% HN MET 102 - HA LEU 28 21.22 +/- 3.11 0.001% * 0.7363% (0.83 0.02 0.02) = 0.000% HN ASP- 55 - HA LEU 28 19.20 +/- 0.21 0.001% * 0.4253% (0.48 0.02 0.02) = 0.000% HN SER 103 - HA LEU 28 23.41 +/- 3.19 0.000% * 0.5160% (0.58 0.02 0.02) = 0.000% HN GLN 56 - HA LEU 28 18.34 +/- 0.34 0.001% * 0.1672% (0.19 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.29, 2.09, 40.57 ppm): 5 chemical-shift based assignments, quality = 0.126, support = 7.59, residual support = 216.3: O HN LEU 28 - HB2 LEU 28 2.27 +/- 0.15 99.998% * 95.5033% (0.13 7.59 216.28) = 100.000% kept HN VAL 39 - HB2 LEU 28 14.58 +/- 0.35 0.002% * 0.3228% (0.16 0.02 0.02) = 0.000% HN MET 102 - HB2 LEU 28 20.72 +/- 2.72 0.000% * 1.3060% (0.65 0.02 0.02) = 0.000% HN ASP- 55 - HB2 LEU 28 20.30 +/- 0.31 0.000% * 1.3623% (0.68 0.02 0.02) = 0.000% HN SER 103 - HB2 LEU 28 23.19 +/- 2.87 0.000% * 1.5056% (0.75 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1618 (9.35, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.73, residual support = 115.1: HN ASN 29 - HB2 LEU 28 2.80 +/- 0.27 100.000% *100.0000% (0.80 8.73 115.06) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 8.84, residual support = 115.1: O HN ASN 29 - HA LEU 28 3.62 +/- 0.01 100.000% *100.0000% (0.83 8.84 115.06) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1620 (8.30, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 7.59, residual support = 216.3: O HN LEU 28 - HB3 LEU 28 3.35 +/- 0.32 99.955% * 97.8333% (0.28 7.59 216.28) = 100.000% kept HN VAL 39 - HB3 LEU 28 13.21 +/- 0.70 0.033% * 0.3107% (0.34 0.02 0.02) = 0.000% HN MET 102 - HB3 LEU 28 20.89 +/- 2.91 0.003% * 0.7408% (0.80 0.02 0.02) = 0.000% HN ASP- 55 - HB3 LEU 28 19.62 +/- 0.59 0.003% * 0.4279% (0.46 0.02 0.02) = 0.000% HN SER 103 - HB3 LEU 28 23.24 +/- 3.00 0.001% * 0.5191% (0.56 0.02 0.02) = 0.000% HN GLN 56 - HB3 LEU 28 18.49 +/- 0.60 0.004% * 0.1683% (0.18 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1621 (9.35, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 9.85, residual support = 115.1: HN ASN 29 - HB3 LEU 28 3.39 +/- 0.36 100.000% *100.0000% (0.80 9.85 115.06) = 100.000% kept Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1622 (9.34, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 9.06, residual support = 115.1: HN ASN 29 - HG LEU 28 4.77 +/- 0.49 99.641% * 99.9359% (0.80 9.06 115.06) = 100.000% kept HN ASN 29 - HG3 ARG+ 47 12.60 +/- 0.73 0.359% * 0.0641% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1623 (8.31, 1.37, 27.31 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 8.1, residual support = 216.3: HN LEU 28 - HG LEU 28 3.36 +/- 0.87 98.183% * 98.6381% (0.84 8.10 216.28) = 99.999% kept HN ASP- 83 - HG3 ARG+ 47 8.04 +/- 0.65 1.507% * 0.0189% (0.06 0.02 1.75) = 0.000% HN VAL 39 - HG LEU 28 14.16 +/- 1.00 0.054% * 0.2616% (0.90 0.02 0.02) = 0.000% HN VAL 39 - HG3 ARG+ 47 12.39 +/- 0.43 0.085% * 0.0761% (0.26 0.02 0.02) = 0.000% HN LEU 28 - HG3 ARG+ 47 12.97 +/- 0.79 0.059% * 0.0708% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HG LEU 28 14.97 +/- 1.23 0.041% * 0.0649% (0.22 0.02 0.02) = 0.000% HN GLN 56 - HG LEU 28 17.12 +/- 0.75 0.012% * 0.2003% (0.69 0.02 0.02) = 0.000% HN GLN 56 - HG3 ARG+ 47 15.84 +/- 0.71 0.018% * 0.0583% (0.20 0.02 0.02) = 0.000% HN MET 102 - HG LEU 28 22.28 +/- 3.06 0.004% * 0.2335% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HG LEU 28 20.65 +/- 2.53 0.006% * 0.0649% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HG LEU 28 18.25 +/- 0.59 0.008% * 0.0450% (0.15 0.02 0.02) = 0.000% HN MET 102 - HG3 ARG+ 47 25.02 +/- 4.45 0.004% * 0.0679% (0.23 0.02 0.02) = 0.000% HN SER 103 - HG LEU 28 24.67 +/- 3.20 0.002% * 0.0649% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HG3 ARG+ 47 17.45 +/- 0.67 0.010% * 0.0131% (0.04 0.02 0.02) = 0.000% HN GLU- 101 - HG3 ARG+ 47 23.53 +/- 3.82 0.004% * 0.0189% (0.06 0.02 0.02) = 0.000% HN SER 103 - HG3 ARG+ 47 27.11 +/- 5.26 0.003% * 0.0189% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG LEU 28 46.14 +/- 8.40 0.000% * 0.0649% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - HG3 ARG+ 47 48.52 +/- 9.51 0.000% * 0.0189% (0.06 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1624 (4.48, 0.51, 25.37 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.95, residual support = 19.7: T HA THR 62 - QD1 LEU 28 3.15 +/- 0.39 98.724% * 97.0083% (0.90 2.95 19.74) = 99.996% kept HA ASP- 93 - QD1 LEU 28 7.25 +/- 0.80 0.762% * 0.2041% (0.28 0.02 0.02) = 0.002% HA ASP- 44 - QD1 LEU 28 8.76 +/- 0.75 0.236% * 0.5611% (0.76 0.02 0.02) = 0.001% HA MET 96 - QD1 LEU 28 9.12 +/- 0.50 0.220% * 0.2755% (0.38 0.02 0.02) = 0.001% HA ASP- 90 - QD1 LEU 28 12.86 +/- 1.07 0.025% * 0.5611% (0.76 0.02 0.02) = 0.000% HB THR 11 - QD1 LEU 28 12.90 +/- 0.67 0.023% * 0.1286% (0.18 0.02 0.02) = 0.000% HA ALA 13 - QD1 LEU 28 17.38 +/- 0.72 0.004% * 0.7325% (1.00 0.02 0.02) = 0.000% HA THR 14 - QD1 LEU 28 18.47 +/- 0.62 0.003% * 0.4156% (0.57 0.02 0.02) = 0.000% HA MET 102 - QD1 LEU 28 20.16 +/- 2.33 0.002% * 0.1133% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1625 (4.66, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 5.19, residual support = 30.5: HA LEU 61 - QD1 LEU 28 3.85 +/- 0.15 70.949% * 70.6552% (0.92 5.14 28.10) = 88.412% kept HA SER 27 - QD1 LEU 28 4.94 +/- 0.82 22.998% * 28.5050% (0.34 5.61 49.01) = 11.562% kept HA SER 67 - QD1 LEU 28 6.52 +/- 0.77 3.369% * 0.2749% (0.92 0.02 0.02) = 0.016% HA ARG+ 47 - QD1 LEU 28 7.15 +/- 0.87 2.652% * 0.2163% (0.73 0.02 0.02) = 0.010% HA MET 18 - QD1 LEU 28 16.50 +/- 0.31 0.011% * 0.1806% (0.61 0.02 0.02) = 0.000% HA PRO 17 - QD1 LEU 28 15.76 +/- 0.45 0.015% * 0.1016% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 28 18.52 +/- 0.62 0.006% * 0.0663% (0.22 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1626 (3.83, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 9.33, residual support = 166.2: T HA1 GLY 64 - QD1 LEU 28 3.18 +/- 0.55 99.151% * 99.2848% (0.95 9.33 166.19) = 99.999% kept HA LEU 31 - QD1 LEU 28 7.47 +/- 0.18 0.842% * 0.1545% (0.69 0.02 29.85) = 0.001% QB SER 103 - QD1 LEU 28 19.17 +/- 2.71 0.004% * 0.1802% (0.80 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 28 19.00 +/- 0.48 0.003% * 0.1634% (0.73 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 28 37.25 +/- 6.65 0.000% * 0.2171% (0.97 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1627 (7.27, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.65, residual support = 10.9: HN ASP- 63 - QD1 LEU 28 1.99 +/- 0.13 99.449% * 98.7828% (0.98 4.65 10.90) = 99.998% kept QE PHE 91 - QD1 LEU 28 6.55 +/- 1.78 0.528% * 0.4298% (0.99 0.02 0.02) = 0.002% HN MET 46 - QD1 LEU 28 8.61 +/- 0.86 0.021% * 0.0966% (0.22 0.02 0.02) = 0.000% HE1 HIS 80 - QD1 LEU 28 12.74 +/- 0.68 0.002% * 0.2805% (0.65 0.02 0.02) = 0.000% QD PHE 16 - QD1 LEU 28 16.87 +/- 0.37 0.000% * 0.4102% (0.95 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1628 (8.16, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 6.51, residual support = 166.2: HN GLY 64 - QD1 LEU 28 2.29 +/- 0.52 99.171% * 95.3265% (0.38 6.51 166.19) = 99.997% kept HN LEU 31 - QD1 LEU 28 5.89 +/- 0.22 0.698% * 0.2663% (0.34 0.02 29.85) = 0.002% HN MET 96 - QD1 LEU 28 7.80 +/- 0.65 0.119% * 0.5363% (0.69 0.02 0.02) = 0.001% HN LYS+ 99 - QD1 LEU 28 13.26 +/- 1.42 0.005% * 0.5966% (0.76 0.02 0.02) = 0.000% HN GLY 86 - QD1 LEU 28 14.43 +/- 0.89 0.003% * 0.2930% (0.38 0.02 0.02) = 0.000% HN GLY 87 - QD1 LEU 28 15.24 +/- 1.14 0.002% * 0.3210% (0.41 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 28 15.32 +/- 1.88 0.002% * 0.1367% (0.18 0.02 0.02) = 0.000% HN TYR 107 - QD1 LEU 28 29.40 +/- 4.49 0.000% * 0.7385% (0.95 0.02 0.02) = 0.000% HN GLY 108 - QD1 LEU 28 31.85 +/- 4.76 0.000% * 0.5966% (0.76 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 28 40.42 +/- 7.07 0.000% * 0.6521% (0.84 0.02 0.02) = 0.000% HN ALA 116 - QD1 LEU 28 47.65 +/- 8.52 0.000% * 0.5363% (0.69 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1629 (8.29, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.7, residual support = 216.3: HN LEU 28 - QD1 LEU 28 3.17 +/- 0.74 99.920% * 95.5642% (0.15 7.70 216.28) = 99.999% kept HN ASP- 55 - QD1 LEU 28 15.40 +/- 0.37 0.014% * 1.3439% (0.84 0.02 0.02) = 0.000% HN VAL 39 - QD1 LEU 28 12.82 +/- 0.56 0.058% * 0.3184% (0.20 0.02 0.02) = 0.000% HN MET 102 - QD1 LEU 28 18.78 +/- 2.28 0.005% * 1.2883% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD1 LEU 28 20.91 +/- 2.60 0.003% * 1.4852% (0.92 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.82, 0.51, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.16, residual support = 19.7: HN THR 62 - QD1 LEU 28 2.13 +/- 0.37 99.991% * 99.7956% (0.90 6.16 19.74) = 100.000% kept HN ARG+ 78 - QD1 LEU 28 10.90 +/- 0.36 0.009% * 0.2044% (0.57 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1631 (9.34, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.85, residual support = 115.1: HN ASN 29 - QD1 LEU 28 4.26 +/- 0.30 100.000% *100.0000% (0.80 8.85 115.06) = 100.000% kept Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.756, support = 4.07, residual support = 34.2: T HA LEU 61 - QD2 LEU 28 5.15 +/- 0.39 32.665% * 78.1975% (1.00 3.57 28.10) = 70.449% kept HA SER 27 - QD2 LEU 28 4.73 +/- 0.80 52.298% * 20.3674% (0.18 5.31 49.01) = 29.378% kept HA ARG+ 47 - QD2 LEU 28 6.93 +/- 0.85 8.170% * 0.4044% (0.92 0.02 0.02) = 0.091% HA SER 67 - QD2 LEU 28 6.56 +/- 0.76 6.685% * 0.4381% (1.00 0.02 0.02) = 0.081% HA PRO 17 - QD2 LEU 28 13.58 +/- 0.33 0.089% * 0.2480% (0.57 0.02 0.02) = 0.001% HA MET 18 - QD2 LEU 28 14.10 +/- 0.22 0.069% * 0.1644% (0.38 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 28 16.73 +/- 0.48 0.025% * 0.1801% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1633 (8.16, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.36, support = 4.58, residual support = 104.9: HN GLY 64 - QD2 LEU 28 4.45 +/- 0.68 44.498% * 58.1311% (0.38 5.21 166.19) = 55.017% kept HN LEU 31 - QD2 LEU 28 4.25 +/- 0.39 54.910% * 38.5129% (0.34 3.80 29.85) = 44.978% kept HN MET 96 - QD2 LEU 28 9.65 +/- 0.73 0.457% * 0.4084% (0.69 0.02 0.02) = 0.004% HN LYS+ 99 - QD2 LEU 28 14.27 +/- 1.47 0.040% * 0.4543% (0.76 0.02 0.02) = 0.000% HN GLY 86 - QD2 LEU 28 13.99 +/- 0.84 0.042% * 0.2231% (0.38 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 28 15.04 +/- 0.98 0.028% * 0.2444% (0.41 0.02 0.02) = 0.000% HN TYR 100 - QD2 LEU 28 16.00 +/- 2.04 0.023% * 0.1041% (0.18 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 28 28.91 +/- 5.17 0.001% * 0.5624% (0.95 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 28 31.29 +/- 5.51 0.001% * 0.4543% (0.76 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 28 39.61 +/- 7.72 0.000% * 0.4966% (0.84 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 28 46.80 +/- 9.15 0.000% * 0.4084% (0.69 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.89, residual support = 216.3: HN LEU 28 - QD2 LEU 28 3.35 +/- 0.62 99.814% * 95.6684% (0.15 7.89 216.28) = 99.999% kept HN VAL 39 - QD2 LEU 28 10.98 +/- 0.50 0.153% * 0.3109% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - QD2 LEU 28 14.25 +/- 0.36 0.025% * 1.3123% (0.84 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 28 19.12 +/- 2.61 0.005% * 1.2581% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 28 21.00 +/- 2.92 0.004% * 1.4503% (0.92 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 3.0, residual support = 9.2: HN LYS+ 32 - QD2 LEU 28 4.07 +/- 0.43 99.711% * 99.1479% (0.65 3.00 9.20) = 99.998% kept HN LYS+ 20 - QD2 LEU 28 11.05 +/- 0.29 0.289% * 0.8521% (0.84 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 9.03, residual support = 115.1: HN ASN 29 - QD2 LEU 28 4.54 +/- 0.30 100.000% *100.0000% (0.80 9.03 115.06) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.43, residual support = 89.1: O HD22 ASN 29 - QB ASN 29 3.26 +/- 0.02 99.857% * 99.1361% (0.79 3.43 89.13) = 99.999% kept QD TYR 100 - QB ASN 29 11.34 +/- 2.12 0.142% * 0.6911% (0.95 0.02 0.02) = 0.001% QD TYR 107 - QB ASN 29 24.27 +/- 3.62 0.001% * 0.1727% (0.24 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1638 (7.50, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 3.93, residual support = 89.1: O HD21 ASN 29 - QB ASN 29 2.10 +/- 0.03 100.000% *100.0000% (0.92 3.93 89.13) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1639 (8.07, 2.61, 37.98 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 5.38, residual support = 39.6: HN ASP- 30 - QB ASN 29 2.99 +/- 0.36 99.688% * 98.7851% (0.94 5.38 39.58) = 99.999% kept HN LEU 35 - QB ASN 29 8.52 +/- 0.09 0.230% * 0.2688% (0.69 0.02 0.02) = 0.001% HN LEU 71 - QB ASN 29 11.12 +/- 0.34 0.046% * 0.0923% (0.24 0.02 0.02) = 0.000% HN PHE 91 - QB ASN 29 14.13 +/- 0.76 0.013% * 0.2964% (0.76 0.02 0.02) = 0.000% HN LYS+ 92 - QB ASN 29 13.31 +/- 1.04 0.022% * 0.0648% (0.17 0.02 0.02) = 0.000% HN ASP- 54 - QB ASN 29 22.71 +/- 0.23 0.001% * 0.2829% (0.73 0.02 0.02) = 0.000% HN VAL 114 - QB ASN 29 41.80 +/- 6.72 0.000% * 0.2096% (0.54 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1640 (9.34, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.761, support = 7.31, residual support = 89.1: O HN ASN 29 - QB ASN 29 2.35 +/- 0.17 100.000% *100.0000% (0.76 7.31 89.13) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1641 (7.38, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 0.0199, residual support = 0.0199: HN LYS+ 66 - HA ASN 29 8.22 +/- 0.25 97.989% * 65.4765% (0.78 0.02 0.02) = 99.308% kept HN LYS+ 66 - HA ASP- 75 16.06 +/- 0.38 1.793% * 23.6254% (0.28 0.02 0.02) = 0.656% HN LYS+ 66 - HA ASP- 55 22.80 +/- 0.12 0.217% * 10.8981% (0.13 0.02 0.02) = 0.037% Distance limit 4.14 A violated in 20 structures by 4.08 A, eliminated. Peak unassigned. Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.4, residual support = 89.1: O HN ASN 29 - HA ASN 29 2.69 +/- 0.02 99.998% * 99.8354% (0.76 6.40 89.13) = 100.000% kept HN ASN 29 - HA ASP- 75 16.31 +/- 0.34 0.002% * 0.1126% (0.27 0.02 0.02) = 0.000% HN ASN 29 - HA ASP- 55 22.28 +/- 0.24 0.000% * 0.0520% (0.13 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 4.34, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.668, support = 0.0183, residual support = 0.0183: HN SER 67 - HA ASN 29 11.64 +/- 0.21 38.099% * 32.9929% (0.77 0.02 0.02) = 53.436% kept HN ALA 81 - HA ASN 29 12.67 +/- 0.24 22.992% * 32.4836% (0.76 0.02 0.02) = 31.749% kept HN SER 67 - HA ASP- 75 14.10 +/- 0.38 12.147% * 11.9046% (0.28 0.02 0.02) = 6.147% kept HN ALA 81 - HA ASP- 75 14.71 +/- 0.20 9.367% * 11.7208% (0.27 0.02 0.02) = 4.667% HN ALA 81 - HA ASP- 55 13.38 +/- 0.39 16.673% * 5.4067% (0.13 0.02 0.02) = 3.832% HN SER 67 - HA ASP- 55 22.54 +/- 0.16 0.723% * 5.4914% (0.13 0.02 0.02) = 0.169% Distance limit 3.55 A violated in 20 structures by 6.89 A, eliminated. Peak unassigned. Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.237, support = 3.99, residual support = 82.6: T HA1 GLY 64 - HA ASN 29 4.11 +/- 0.44 72.801% * 43.7598% (0.11 4.81 102.58) = 80.346% kept T QB SER 95 - HA ASN 29 5.41 +/- 0.61 18.423% * 42.0976% (0.78 0.63 0.76) = 19.560% kept HA LYS+ 33 - HA ASN 29 6.13 +/- 0.25 7.346% * 0.3741% (0.22 0.02 1.01) = 0.069% HA LEU 68 - HA ASN 29 10.76 +/- 0.24 0.230% * 1.0773% (0.63 0.02 0.02) = 0.006% HA LEU 68 - HA ASP- 75 9.41 +/- 0.36 0.514% * 0.3887% (0.23 0.02 0.02) = 0.005% HB3 SER 45 - HA ASN 29 11.31 +/- 0.53 0.181% * 1.0773% (0.63 0.02 0.02) = 0.005% T HB3 SER 67 - HA ASN 29 12.37 +/- 0.25 0.100% * 1.2066% (0.70 0.02 0.02) = 0.003% HB THR 41 - HA ASN 29 13.32 +/- 0.44 0.067% * 1.3335% (0.78 0.02 0.02) = 0.002% HA VAL 39 - HA ASN 29 14.39 +/- 0.28 0.041% * 1.3454% (0.78 0.02 0.02) = 0.001% HB3 SER 67 - HA ASP- 75 13.30 +/- 0.76 0.069% * 0.4354% (0.25 0.02 0.02) = 0.001% HA VAL 38 - HA ASN 29 14.64 +/- 0.17 0.037% * 0.2995% (0.17 0.02 0.02) = 0.000% QB SER 103 - HA ASN 29 17.92 +/- 3.15 0.022% * 0.3355% (0.20 0.02 0.02) = 0.000% T QB SER 95 - HA ASP- 75 17.74 +/- 0.39 0.011% * 0.4811% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 55 13.52 +/- 0.71 0.062% * 0.0691% (0.04 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 75 20.38 +/- 0.27 0.005% * 0.4854% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 75 17.09 +/- 0.47 0.015% * 0.1498% (0.09 0.02 0.02) = 0.000% HA LEU 68 - HA ASP- 55 17.66 +/- 0.14 0.012% * 0.1793% (0.10 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 55 20.02 +/- 0.44 0.006% * 0.2239% (0.13 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 75 16.64 +/- 0.57 0.018% * 0.0657% (0.04 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 75 18.79 +/- 0.25 0.008% * 0.1350% (0.08 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 75 23.63 +/- 0.38 0.002% * 0.4811% (0.28 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASN 29 23.51 +/- 0.35 0.002% * 0.4152% (0.24 0.02 0.02) = 0.000% T QB SER 95 - HA ASP- 55 21.38 +/- 0.31 0.004% * 0.2219% (0.13 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 75 19.28 +/- 0.30 0.007% * 0.1081% (0.06 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 55 22.98 +/- 0.55 0.002% * 0.2219% (0.13 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASN 29 33.46 +/- 5.07 0.000% * 1.2727% (0.74 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 75 25.30 +/- 0.31 0.001% * 0.3887% (0.23 0.02 0.02) = 0.000% HB3 SER 67 - HA ASP- 55 23.30 +/- 0.63 0.002% * 0.2008% (0.12 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 55 24.97 +/- 0.50 0.001% * 0.1793% (0.10 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 55 21.45 +/- 0.61 0.004% * 0.0499% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 55 23.79 +/- 0.31 0.002% * 0.0623% (0.04 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 75 30.61 +/- 4.24 0.001% * 0.1210% (0.07 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 55 22.05 +/- 0.42 0.003% * 0.0303% (0.02 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 75 43.72 +/- 8.73 0.000% * 0.4592% (0.27 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 55 35.83 +/- 4.64 0.000% * 0.0558% (0.03 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 55 50.07 +/- 8.79 0.000% * 0.2118% (0.12 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 4.07, residual support = 45.9: O HN ASP- 30 - HB3 ASP- 30 3.41 +/- 0.13 96.994% * 96.3049% (0.46 4.07 45.94) = 99.992% kept HN LEU 71 - HB3 ASP- 63 6.68 +/- 0.24 1.816% * 0.1831% (0.18 0.02 8.47) = 0.004% HN LEU 35 - HB3 ASP- 30 7.47 +/- 0.15 0.900% * 0.2875% (0.28 0.02 0.22) = 0.003% HN ASP- 30 - HB3 ASP- 63 9.63 +/- 0.39 0.199% * 0.5357% (0.52 0.02 0.02) = 0.001% HN LEU 71 - HB3 ASP- 30 12.12 +/- 0.55 0.049% * 0.1617% (0.16 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 63 14.73 +/- 0.59 0.016% * 0.3688% (0.36 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 63 14.38 +/- 0.40 0.018% * 0.3256% (0.31 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 63 19.33 +/- 0.26 0.003% * 0.4657% (0.45 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 30 19.58 +/- 0.61 0.003% * 0.3256% (0.31 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 30 23.71 +/- 0.39 0.001% * 0.4112% (0.40 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 30 27.23 +/- 5.49 0.001% * 0.0830% (0.08 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 30 45.58 +/- 9.71 0.000% * 0.2125% (0.21 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 63 34.91 +/- 3.96 0.000% * 0.0940% (0.09 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 63 53.63 +/- 9.25 0.000% * 0.2407% (0.23 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1646 (8.18, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.426, support = 5.21, residual support = 21.6: HN LEU 31 - HB3 ASP- 30 3.40 +/- 0.27 58.779% * 47.6425% (0.40 5.47 24.06) = 58.056% kept HN GLY 64 - HB3 ASP- 63 3.74 +/- 0.71 40.850% * 49.5258% (0.47 4.86 18.15) = 41.943% kept HN MET 96 - HB3 ASP- 63 9.50 +/- 0.47 0.146% * 0.2269% (0.52 0.02 0.02) = 0.001% HN LEU 31 - HB3 ASP- 63 9.82 +/- 0.35 0.097% * 0.1972% (0.45 0.02 0.02) = 0.000% HN GLY 64 - HB3 ASP- 30 9.96 +/- 0.52 0.086% * 0.1800% (0.41 0.02 0.02) = 0.000% HN MET 96 - HB3 ASP- 30 13.34 +/- 1.23 0.020% * 0.2003% (0.46 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 30 15.28 +/- 2.58 0.012% * 0.1968% (0.45 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 63 16.84 +/- 1.64 0.005% * 0.2229% (0.51 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 63 19.69 +/- 0.58 0.002% * 0.2039% (0.47 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 30 19.87 +/- 0.44 0.001% * 0.1800% (0.41 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 63 20.37 +/- 0.69 0.001% * 0.2099% (0.48 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 30 21.76 +/- 0.45 0.001% * 0.1853% (0.42 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 30 31.94 +/- 6.62 0.000% * 0.1968% (0.45 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 30 29.21 +/- 6.15 0.000% * 0.0900% (0.21 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 63 40.14 +/- 4.97 0.000% * 0.2229% (0.51 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 63 37.17 +/- 4.62 0.000% * 0.1019% (0.23 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 30 42.18 +/- 8.96 0.000% * 0.0620% (0.14 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 63 50.34 +/- 8.32 0.000% * 0.0702% (0.16 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 30 51.13 +/-10.49 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 63 58.88 +/-10.34 0.000% * 0.0450% (0.10 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1647 (8.07, 4.39, 57.40 ppm): 14 chemical-shift based assignments, quality = 0.845, support = 4.31, residual support = 48.8: O HN ASP- 30 - HA ASP- 30 2.84 +/- 0.01 78.778% * 67.7563% (0.92 3.98 45.94) = 89.472% kept O HN LEU 71 - HA ASP- 70 3.54 +/- 0.03 20.773% * 30.2295% (0.23 7.07 72.86) = 10.526% kept HN LEU 35 - HA ASP- 30 6.77 +/- 0.14 0.431% * 0.2069% (0.56 0.02 0.22) = 0.001% HN ASP- 30 - HA ASP- 70 13.88 +/- 0.28 0.006% * 0.2502% (0.67 0.02 0.02) = 0.000% HN LEU 71 - HA ASP- 30 13.43 +/- 0.30 0.007% * 0.1163% (0.31 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 30 17.87 +/- 0.65 0.001% * 0.2343% (0.63 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 18.27 +/- 0.33 0.001% * 0.2175% (0.59 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 19.09 +/- 0.29 0.001% * 0.1521% (0.41 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 30 24.87 +/- 0.25 0.000% * 0.2958% (0.80 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 23.13 +/- 0.59 0.000% * 0.1722% (0.46 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 30 25.97 +/- 5.12 0.001% * 0.0597% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 30 45.14 +/- 8.80 0.000% * 0.1529% (0.41 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 38.95 +/- 4.99 0.000% * 0.0439% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 55.92 +/-11.30 0.000% * 0.1124% (0.30 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.23, 4.39, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 5.42, residual support = 61.5: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.01 99.984% * 89.1412% (0.17 5.42 61.48) = 100.000% kept HN ASP- 93 - HA ASP- 30 15.62 +/- 1.13 0.004% * 1.3037% (0.67 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 30 13.98 +/- 0.27 0.007% * 0.4477% (0.23 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 70 16.40 +/- 0.19 0.003% * 1.1025% (0.56 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 30 21.52 +/- 0.15 0.001% * 1.4996% (0.77 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 20.61 +/- 0.80 0.001% * 0.9584% (0.49 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 30 20.31 +/- 1.20 0.001% * 0.8049% (0.41 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 25.42 +/- 1.64 0.000% * 0.5917% (0.30 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 30 37.17 +/- 7.27 0.000% * 1.7795% (0.91 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 30 48.15 +/- 9.30 0.000% * 0.6124% (0.31 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 49.09 +/- 8.81 0.000% * 1.3082% (0.67 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 58.55 +/-12.22 0.000% * 0.4502% (0.23 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1649 (8.07, 2.91, 40.25 ppm): 28 chemical-shift based assignments, quality = 0.712, support = 4.55, residual support = 45.9: O HN ASP- 30 - HB2 ASP- 30 2.21 +/- 0.19 93.728% * 94.8412% (0.71 4.55 45.94) = 99.990% kept HN LEU 71 - HB2 ASP- 70 3.57 +/- 0.10 6.014% * 0.1424% (0.24 0.02 72.86) = 0.010% HN LEU 71 - HB2 ASP- 63 6.46 +/- 0.25 0.168% * 0.1424% (0.24 0.02 8.47) = 0.000% HN LEU 35 - HB2 ASP- 30 8.14 +/- 0.35 0.050% * 0.2533% (0.43 0.02 0.22) = 0.000% HN ASP- 30 - HB2 ASP- 63 8.96 +/- 0.66 0.025% * 0.4166% (0.71 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 70 11.92 +/- 0.32 0.004% * 0.4166% (0.71 0.02 0.02) = 0.000% HN LEU 71 - HB2 ASP- 30 10.87 +/- 0.32 0.007% * 0.1424% (0.24 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 63 14.56 +/- 0.62 0.001% * 0.2533% (0.43 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 63 15.87 +/- 0.61 0.001% * 0.2868% (0.49 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 70 17.89 +/- 0.34 0.000% * 0.2533% (0.43 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 30 18.91 +/- 0.58 0.000% * 0.2868% (0.49 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 70 20.20 +/- 0.30 0.000% * 0.3622% (0.62 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 63 20.58 +/- 0.26 0.000% * 0.3622% (0.62 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 30 23.29 +/- 0.43 0.000% * 0.3622% (0.62 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 16 17.43 +/- 0.22 0.000% * 0.0603% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 70 22.75 +/- 0.52 0.000% * 0.2868% (0.49 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 16 19.94 +/- 0.70 0.000% * 0.0863% (0.15 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 16 24.59 +/- 0.17 0.000% * 0.0993% (0.17 0.02 0.02) = 0.000% HN PHE 91 - HB3 PHE 16 23.36 +/- 0.42 0.000% * 0.0683% (0.12 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 30 27.89 +/- 5.12 0.000% * 0.0731% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HB3 PHE 16 27.22 +/- 0.34 0.000% * 0.0339% (0.06 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 30 46.47 +/- 9.37 0.000% * 0.1872% (0.32 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 63 34.15 +/- 3.76 0.000% * 0.0731% (0.13 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 70 36.71 +/- 4.95 0.000% * 0.0731% (0.13 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 70 54.11 +/-10.88 0.000% * 0.1872% (0.32 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 16 52.06 +/-17.04 0.000% * 0.0446% (0.08 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 63 52.98 +/- 9.10 0.000% * 0.1872% (0.32 0.02 0.02) = 0.000% HN THR 106 - HB3 PHE 16 40.01 +/- 9.87 0.000% * 0.0174% (0.03 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1650 (8.23, 2.91, 40.25 ppm): 24 chemical-shift based assignments, quality = 0.178, support = 6.03, residual support = 61.5: O HN ASP- 70 - HB2 ASP- 70 2.14 +/- 0.06 99.949% * 86.8564% (0.18 6.03 61.48) = 100.000% kept HN ASP- 70 - HB2 ASP- 63 7.90 +/- 0.21 0.041% * 0.2880% (0.18 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 63 12.48 +/- 0.65 0.003% * 0.8387% (0.52 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 30 11.21 +/- 0.31 0.005% * 0.2880% (0.18 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 30 16.54 +/- 0.99 0.001% * 0.8387% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 63 17.15 +/- 0.22 0.000% * 0.9647% (0.60 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 70 18.02 +/- 0.16 0.000% * 0.9647% (0.60 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 70 19.75 +/- 0.66 0.000% * 0.8387% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 30 20.18 +/- 0.29 0.000% * 0.9647% (0.60 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 63 18.72 +/- 1.24 0.000% * 0.5178% (0.32 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 30 21.37 +/- 1.28 0.000% * 0.5178% (0.32 0.02 0.02) = 0.000% HN ASP- 52 - HB3 PHE 16 18.57 +/- 0.57 0.000% * 0.2298% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 70 25.27 +/- 1.55 0.000% * 0.5178% (0.32 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 16 21.96 +/- 1.18 0.000% * 0.1234% (0.08 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 30 38.73 +/- 7.66 0.000% * 1.1447% (0.71 0.02 0.02) = 0.000% HN ASP- 93 - HB3 PHE 16 27.62 +/- 1.00 0.000% * 0.1998% (0.12 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 70 47.10 +/- 8.57 0.000% * 1.1447% (0.71 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 16 46.14 +/-14.38 0.000% * 0.2727% (0.17 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 63 45.48 +/- 6.94 0.000% * 1.1447% (0.71 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 30 49.41 +/-10.01 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 16 28.75 +/- 0.33 0.000% * 0.0686% (0.04 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 70 56.81 +/-11.78 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 PHE 16 54.42 +/-17.56 0.000% * 0.0939% (0.06 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 63 55.78 +/- 9.73 0.000% * 0.3940% (0.24 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1651 (8.18, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 7.68, residual support = 227.8: O HN LEU 31 - HA LEU 31 2.78 +/- 0.03 99.933% * 98.0482% (0.85 7.68 227.82) = 100.000% kept HN GLY 64 - HA LEU 31 9.80 +/- 0.53 0.056% * 0.2640% (0.88 0.02 0.02) = 0.000% HN MET 96 - HA LEU 31 14.34 +/- 1.24 0.006% * 0.2937% (0.98 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 31 17.31 +/- 2.01 0.002% * 0.2886% (0.96 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 31 17.55 +/- 0.35 0.002% * 0.2640% (0.88 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 31 19.46 +/- 0.37 0.001% * 0.2718% (0.90 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 31 33.62 +/- 7.53 0.000% * 0.2886% (0.96 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 31 30.95 +/- 7.02 0.000% * 0.1320% (0.44 0.02 0.02) = 0.000% HN SER 113 - HA LEU 31 43.44 +/- 9.88 0.000% * 0.0909% (0.30 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 31 52.24 +/-11.37 0.000% * 0.0583% (0.19 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1652 (8.74, 3.82, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 8.74, residual support = 148.1: O HN LYS+ 32 - HA LEU 31 3.63 +/- 0.01 99.801% * 99.7841% (0.98 8.74 148.14) = 100.000% kept HN LYS+ 20 - HA LEU 31 10.25 +/- 0.17 0.199% * 0.2159% (0.92 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1653 (8.18, 2.06, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 8.01, residual support = 227.8: O HN LEU 31 - HB2 LEU 31 2.28 +/- 0.12 99.864% * 98.1280% (0.28 8.01 227.82) = 100.000% kept HN GLY 64 - HB2 LEU 31 7.14 +/- 0.54 0.129% * 0.2532% (0.29 0.02 0.02) = 0.000% HN MET 96 - HB2 LEU 31 12.38 +/- 1.13 0.005% * 0.2817% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LEU 31 16.59 +/- 1.77 0.001% * 0.2768% (0.31 0.02 0.02) = 0.000% HN GLY 86 - HB2 LEU 31 16.75 +/- 0.60 0.001% * 0.2532% (0.29 0.02 0.02) = 0.000% HN GLY 87 - HB2 LEU 31 18.40 +/- 0.58 0.000% * 0.2606% (0.30 0.02 0.02) = 0.000% HN GLY 108 - HB2 LEU 31 35.11 +/- 6.88 0.000% * 0.2768% (0.31 0.02 0.02) = 0.000% HN TYR 107 - HB2 LEU 31 32.32 +/- 6.44 0.000% * 0.1266% (0.14 0.02 0.02) = 0.000% HN SER 113 - HB2 LEU 31 45.08 +/- 9.37 0.000% * 0.0871% (0.10 0.02 0.02) = 0.000% HN ALA 116 - HB2 LEU 31 53.84 +/-10.95 0.000% * 0.0559% (0.06 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.73, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 9.32, residual support = 148.1: HN LYS+ 32 - HB2 LEU 31 2.62 +/- 0.30 99.981% * 99.7526% (0.27 9.32 148.14) = 100.000% kept HN LYS+ 20 - HB2 LEU 31 11.64 +/- 0.23 0.019% * 0.2474% (0.31 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.17, 1.29, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.168, support = 7.6, residual support = 227.8: O HN LEU 31 - HB3 LEU 31 2.62 +/- 0.15 99.874% * 96.9057% (0.17 7.60 227.82) = 100.000% kept HN GLY 64 - HB3 LEU 31 8.25 +/- 0.78 0.117% * 0.2743% (0.18 0.02 0.02) = 0.000% HN MET 96 - HB3 LEU 31 13.61 +/- 1.26 0.006% * 0.4202% (0.28 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 LEU 31 17.53 +/- 2.03 0.001% * 0.4472% (0.30 0.02 0.02) = 0.000% HN GLY 86 - HB3 LEU 31 18.02 +/- 0.51 0.001% * 0.2743% (0.18 0.02 0.02) = 0.000% HN GLY 87 - HB3 LEU 31 19.73 +/- 0.57 0.001% * 0.2939% (0.19 0.02 0.02) = 0.000% HN TYR 107 - HB3 LEU 31 32.46 +/- 6.66 0.000% * 0.3879% (0.26 0.02 0.02) = 0.000% HN GLY 108 - HB3 LEU 31 35.18 +/- 7.15 0.000% * 0.4472% (0.30 0.02 0.02) = 0.000% HN SER 113 - HB3 LEU 31 44.91 +/- 9.81 0.000% * 0.3134% (0.21 0.02 0.02) = 0.000% HN ALA 116 - HB3 LEU 31 53.59 +/-11.49 0.000% * 0.2358% (0.16 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1656 (8.73, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 9.76, residual support = 148.1: HN LYS+ 32 - HB3 LEU 31 3.85 +/- 0.35 99.744% * 99.7637% (0.27 9.76 148.14) = 99.999% kept HN LYS+ 20 - HB3 LEU 31 10.66 +/- 0.39 0.256% * 0.2363% (0.31 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.6, residual support = 227.8: HN LEU 31 - HG LEU 31 4.38 +/- 0.11 98.363% * 98.0292% (0.87 7.60 227.82) = 99.995% kept HN GLY 64 - HG LEU 31 8.97 +/- 0.55 1.454% * 0.2666% (0.90 0.02 0.02) = 0.004% HN MET 96 - HG LEU 31 14.29 +/- 1.16 0.098% * 0.2966% (1.00 0.02 0.02) = 0.000% HN GLY 86 - HG LEU 31 16.24 +/- 0.97 0.039% * 0.2666% (0.90 0.02 0.02) = 0.000% HN LYS+ 99 - HG LEU 31 18.42 +/- 1.82 0.021% * 0.2914% (0.98 0.02 0.02) = 0.000% HN GLY 87 - HG LEU 31 17.95 +/- 1.03 0.022% * 0.2744% (0.92 0.02 0.02) = 0.000% HN GLY 108 - HG LEU 31 35.88 +/- 7.51 0.001% * 0.2914% (0.98 0.02 0.02) = 0.000% HN TYR 107 - HG LEU 31 33.17 +/- 7.03 0.001% * 0.1333% (0.45 0.02 0.02) = 0.000% HN SER 113 - HG LEU 31 45.51 +/- 9.97 0.000% * 0.0917% (0.31 0.02 0.02) = 0.000% HN ALA 116 - HG LEU 31 54.17 +/-11.52 0.000% * 0.0588% (0.20 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 8.64, residual support = 148.1: HN LYS+ 32 - HG LEU 31 3.80 +/- 0.65 99.468% * 99.7333% (0.83 8.64 148.14) = 99.999% kept HN LYS+ 20 - HG LEU 31 9.78 +/- 0.23 0.532% * 0.2667% (0.96 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1659 (3.94, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.75, residual support = 29.9: HA LEU 28 - QD1 LEU 31 2.97 +/- 0.32 98.742% * 96.9420% (0.57 3.75 29.85) = 99.992% kept HA GLU- 36 - QD1 LEU 31 7.77 +/- 0.78 0.535% * 0.8951% (0.98 0.02 0.02) = 0.005% HD3 PRO 23 - QD1 LEU 31 7.10 +/- 0.50 0.659% * 0.3427% (0.38 0.02 0.30) = 0.002% HA2 GLY 76 - QD1 LEU 31 11.52 +/- 0.72 0.035% * 0.3115% (0.34 0.02 0.02) = 0.000% QA GLY 86 - QD1 LEU 31 13.24 +/- 0.77 0.017% * 0.6273% (0.69 0.02 0.02) = 0.000% QA GLY 87 - QD1 LEU 31 14.25 +/- 0.82 0.011% * 0.8813% (0.97 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1660 (8.18, 0.66, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 8.06, residual support = 227.8: HN LEU 31 - QD1 LEU 31 3.97 +/- 0.23 94.743% * 98.1400% (0.87 8.07 227.82) = 99.986% kept HN GLY 64 - QD1 LEU 31 6.73 +/- 0.58 4.926% * 0.2516% (0.90 0.02 0.02) = 0.013% HN MET 96 - QD1 LEU 31 11.50 +/- 1.04 0.181% * 0.2799% (1.00 0.02 0.02) = 0.001% HN GLY 86 - QD1 LEU 31 13.26 +/- 0.75 0.072% * 0.2516% (0.90 0.02 0.02) = 0.000% HN GLY 87 - QD1 LEU 31 14.58 +/- 0.78 0.040% * 0.2590% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - QD1 LEU 31 15.25 +/- 1.66 0.035% * 0.2750% (0.98 0.02 0.02) = 0.000% HN GLY 108 - QD1 LEU 31 30.38 +/- 6.33 0.001% * 0.2750% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD1 LEU 31 28.09 +/- 6.05 0.002% * 0.1258% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 31 38.43 +/- 8.51 0.000% * 0.0866% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD1 LEU 31 45.62 +/- 9.81 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.74, 0.66, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.0, residual support = 148.1: HN LYS+ 32 - QD1 LEU 31 3.24 +/- 0.76 99.313% * 99.8112% (1.00 10.00 148.14) = 99.999% kept HN LYS+ 20 - QD1 LEU 31 8.47 +/- 0.47 0.687% * 0.1888% (0.95 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1662 (3.93, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.385, support = 2.99, residual support = 21.4: HA LEU 28 - QD2 LEU 31 4.63 +/- 0.11 63.463% * 52.2356% (0.25 3.75 29.85) = 71.358% kept HD3 PRO 23 - QD2 LEU 31 5.31 +/- 0.45 30.138% * 44.0293% (0.73 1.09 0.30) = 28.564% kept HA GLU- 36 - QD2 LEU 31 7.85 +/- 0.34 2.830% * 0.8113% (0.73 0.02 0.02) = 0.049% HB3 SER 27 - QD2 LEU 31 7.65 +/- 0.19 3.093% * 0.3106% (0.28 0.02 0.02) = 0.021% HA2 GLY 76 - QD2 LEU 31 11.00 +/- 0.25 0.352% * 0.7675% (0.69 0.02 0.02) = 0.006% QA GLY 86 - QD2 LEU 31 14.18 +/- 0.51 0.079% * 1.0782% (0.97 0.02 0.02) = 0.002% QA GLY 87 - QD2 LEU 31 15.60 +/- 0.57 0.045% * 0.7675% (0.69 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.875, residual support = 4.04: T QE TYR 22 - QD2 LEU 31 2.51 +/- 0.17 100.000% *100.0000% (0.99 0.87 4.04) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.14, residual support = 4.04: QD TYR 22 - QD2 LEU 31 2.86 +/- 0.28 99.773% * 96.7221% (0.92 1.14 4.04) = 99.997% kept QD TYR 77 - QD2 LEU 31 8.35 +/- 0.21 0.189% * 1.4661% (0.80 0.02 0.02) = 0.003% HD22 ASN 88 - QD2 LEU 31 13.80 +/- 0.85 0.010% * 1.5293% (0.84 0.02 0.02) = 0.000% HN GLY 59 - QD2 LEU 31 11.63 +/- 0.34 0.028% * 0.2825% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.71, residual support = 9.41: HN LYS+ 34 - QD2 LEU 31 4.15 +/- 0.29 99.775% * 99.8540% (0.99 4.71 9.41) = 100.000% kept HN THR 42 - QD2 LEU 31 11.57 +/- 0.39 0.225% * 0.1460% (0.34 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 4.81, residual support = 15.0: HN LEU 35 - QD2 LEU 31 4.07 +/- 0.34 91.085% * 44.4052% (0.92 4.65 13.87) = 89.345% kept HN ASP- 30 - QD2 LEU 31 6.10 +/- 0.12 8.761% * 55.0503% (0.87 6.14 24.06) = 10.654% kept HN PHE 91 - QD2 LEU 31 14.23 +/- 0.65 0.054% * 0.1996% (0.97 0.02 0.02) = 0.000% HN ASP- 54 - QD2 LEU 31 14.72 +/- 0.25 0.045% * 0.1088% (0.53 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 31 14.62 +/- 1.51 0.054% * 0.0705% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 31 40.18 +/- 9.60 0.001% * 0.1656% (0.80 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1667 (8.18, 0.33, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.79, residual support = 227.8: HN LEU 31 - QD2 LEU 31 4.13 +/- 0.10 98.675% * 98.0753% (0.87 7.79 227.82) = 99.996% kept HN GLY 64 - QD2 LEU 31 8.85 +/- 0.50 1.099% * 0.2604% (0.90 0.02 0.02) = 0.003% HN MET 96 - QD2 LEU 31 13.30 +/- 1.02 0.100% * 0.2897% (1.00 0.02 0.02) = 0.000% HN GLY 86 - QD2 LEU 31 14.48 +/- 0.44 0.055% * 0.2604% (0.90 0.02 0.02) = 0.000% HN LYS+ 99 - QD2 LEU 31 16.28 +/- 1.64 0.032% * 0.2846% (0.98 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 31 16.00 +/- 0.51 0.031% * 0.2680% (0.92 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 31 29.67 +/- 6.73 0.004% * 0.2846% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 31 27.48 +/- 6.31 0.004% * 0.1302% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 31 37.45 +/- 8.91 0.001% * 0.0896% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 31 44.61 +/-10.25 0.000% * 0.0575% (0.20 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 8.75, residual support = 148.1: HN LYS+ 32 - QD2 LEU 31 4.20 +/- 0.27 93.592% * 99.7844% (1.00 8.76 148.14) = 99.985% kept HN LYS+ 20 - QD2 LEU 31 6.67 +/- 0.18 6.408% * 0.2156% (0.95 0.02 0.02) = 0.015% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.82, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.92, residual support = 13.9: HG LEU 35 - QD2 LEU 31 3.22 +/- 0.39 77.968% * 40.9688% (0.95 2.63 13.87) = 74.268% kept HB2 LEU 35 - QD2 LEU 31 4.54 +/- 0.76 18.951% * 58.3676% (0.95 3.75 13.87) = 25.718% kept HG2 LYS+ 32 - QD2 LEU 31 5.67 +/- 0.29 2.578% * 0.1865% (0.57 0.02 148.14) = 0.011% HB3 MET 46 - QD2 LEU 31 8.02 +/- 0.56 0.322% * 0.3294% (1.00 0.02 0.02) = 0.002% HB2 LEU 50 - QD2 LEU 31 8.83 +/- 0.26 0.181% * 0.1477% (0.45 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1670 (1.82, 0.66, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.787, support = 3.27, residual support = 69.9: HG2 LYS+ 32 - QD1 LEU 31 4.56 +/- 0.72 22.600% * 53.7090% (0.57 5.79 148.14) = 41.729% kept HG LEU 35 - QD1 LEU 31 3.85 +/- 0.48 52.469% * 22.7419% (0.95 1.47 13.87) = 41.021% kept HB2 LEU 35 - QD1 LEU 31 4.65 +/- 0.88 21.711% * 23.0745% (0.95 1.49 13.87) = 17.222% kept T HB3 MET 46 - QD1 LEU 31 6.84 +/- 0.95 1.767% * 0.3277% (1.00 0.02 0.02) = 0.020% HB2 LEU 50 - QD1 LEU 31 7.33 +/- 0.48 1.453% * 0.1469% (0.45 0.02 0.02) = 0.007% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 3.63, residual support = 29.8: HA LEU 28 - HG LEU 31 4.17 +/- 0.42 95.575% * 96.5381% (0.53 3.63 29.85) = 99.968% kept HA GLU- 36 - HG LEU 31 9.00 +/- 1.24 1.867% * 0.9759% (0.96 0.02 0.02) = 0.020% HD3 PRO 23 - HG LEU 31 7.78 +/- 0.62 2.432% * 0.4157% (0.41 0.02 0.30) = 0.011% QA GLY 86 - HG LEU 31 16.13 +/- 0.92 0.038% * 0.7343% (0.73 0.02 0.02) = 0.000% HA2 GLY 76 - HG LEU 31 14.17 +/- 0.88 0.064% * 0.3795% (0.38 0.02 0.02) = 0.000% QA GLY 87 - HG LEU 31 17.58 +/- 0.97 0.023% * 0.9565% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.84, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.784, support = 4.51, residual support = 145.1: O T QB LYS+ 32 - HA LYS+ 32 2.17 +/- 0.03 60.283% * 72.1040% (0.87 4.55 162.82) = 83.851% kept T HB2 LEU 35 - HA LYS+ 32 2.92 +/- 0.95 31.979% * 26.1330% (0.33 4.34 52.88) = 16.122% kept O T HG2 LYS+ 32 - HA LYS+ 32 3.58 +/- 0.17 3.514% * 0.2701% (0.74 0.02 162.82) = 0.018% HG LEU 35 - HA LYS+ 32 3.88 +/- 0.51 3.451% * 0.1205% (0.33 0.02 52.88) = 0.008% HB3 MET 46 - HA LYS+ 32 4.65 +/- 0.43 0.760% * 0.0699% (0.19 0.02 5.31) = 0.001% HB VAL 82 - HA LYS+ 32 9.92 +/- 0.39 0.007% * 0.3169% (0.87 0.02 0.02) = 0.000% HB2 LEU 50 - HA LYS+ 32 12.74 +/- 0.26 0.001% * 0.3066% (0.84 0.02 0.02) = 0.000% QB GLU- 60 - HA LYS+ 32 11.25 +/- 0.48 0.003% * 0.0983% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA LYS+ 32 15.29 +/- 0.39 0.001% * 0.1859% (0.51 0.02 0.02) = 0.000% T HG3 PRO 17 - HA LYS+ 32 17.44 +/- 0.53 0.000% * 0.3066% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 32 17.23 +/- 0.45 0.000% * 0.0881% (0.24 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1673 (1.33, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 3.75, residual support = 52.9: HB3 LEU 35 - HA LYS+ 32 2.80 +/- 0.66 98.222% * 96.7875% (0.90 3.75 52.88) = 99.994% kept HB3 LEU 28 - HA LYS+ 32 6.49 +/- 0.67 1.207% * 0.3166% (0.55 0.02 9.20) = 0.004% HG2 LYS+ 20 - HA LYS+ 32 8.52 +/- 0.28 0.224% * 0.5290% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA LYS+ 32 9.20 +/- 0.28 0.136% * 0.3166% (0.55 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 32 10.14 +/- 0.31 0.081% * 0.1832% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 32 9.86 +/- 0.37 0.100% * 0.1394% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 32 15.46 +/- 0.38 0.006% * 0.5482% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 32 14.11 +/- 0.27 0.011% * 0.2938% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA LYS+ 32 13.77 +/- 0.36 0.012% * 0.2299% (0.40 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 32 31.92 +/- 7.63 0.000% * 0.1394% (0.24 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 32 58.05 +/-12.46 0.000% * 0.5162% (0.90 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.547, support = 5.7, residual support = 162.1: O T HG3 LYS+ 32 - HA LYS+ 32 3.73 +/- 0.28 50.746% * 98.2428% (0.55 5.73 162.82) = 99.529% kept QB ALA 81 - HA LYS+ 32 3.77 +/- 0.19 47.979% * 0.4851% (0.78 0.02 0.02) = 0.465% QG2 THR 11 - HA LYS+ 32 7.49 +/- 0.26 0.787% * 0.2067% (0.33 0.02 0.02) = 0.003% T QG2 THR 10 - HA LYS+ 32 10.14 +/- 0.31 0.129% * 0.5774% (0.93 0.02 0.02) = 0.001% QD2 LEU 71 - HA LYS+ 32 9.79 +/- 0.31 0.163% * 0.1685% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 20 - HA LYS+ 32 10.26 +/- 0.28 0.119% * 0.1511% (0.24 0.02 0.02) = 0.000% HB3 LEU 50 - HA LYS+ 32 11.05 +/- 0.27 0.077% * 0.1685% (0.27 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 1675 (0.62, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 6.02, residual support = 52.9: T QD1 LEU 35 - HA LYS+ 32 2.81 +/- 0.43 99.621% * 98.6389% (0.47 6.02 52.88) = 99.999% kept QD2 LEU 68 - HA LYS+ 32 7.85 +/- 0.34 0.291% * 0.1499% (0.22 0.02 0.02) = 0.000% QG1 VAL 4 - HA LYS+ 32 12.14 +/- 0.29 0.020% * 0.4625% (0.67 0.02 0.02) = 0.000% T QB ALA 24 - HA LYS+ 32 13.51 +/- 0.18 0.011% * 0.6369% (0.92 0.02 0.02) = 0.000% T QG2 THR 10 - HA LYS+ 32 10.14 +/- 0.31 0.058% * 0.1118% (0.16 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1676 (0.97, 3.61, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.826, support = 1.39, residual support = 2.34: QG2 VAL 43 - HA LYS+ 32 4.44 +/- 0.94 58.119% * 73.7217% (0.96 1.22 2.35) = 82.722% kept QG1 VAL 43 - HA LYS+ 32 4.91 +/- 1.02 37.727% * 23.6086% (0.17 2.21 2.35) = 17.196% kept QG2 THR 41 - HA LYS+ 32 6.30 +/- 0.32 3.916% * 1.0190% (0.81 0.02 0.02) = 0.077% T QG2 THR 10 - HA LYS+ 32 10.14 +/- 0.31 0.219% * 1.1957% (0.95 0.02 0.02) = 0.005% HG LEU 57 - HA LYS+ 32 16.15 +/- 0.46 0.014% * 0.2414% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LYS+ 32 18.65 +/- 0.41 0.006% * 0.2136% (0.17 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 4.55, residual support = 162.8: O T HA LYS+ 32 - QB LYS+ 32 2.17 +/- 0.03 99.996% * 98.3913% (0.60 4.55 162.82) = 100.000% kept HA ALA 24 - QB LYS+ 32 13.07 +/- 0.19 0.002% * 0.7115% (0.99 0.02 0.02) = 0.000% HD3 PRO 17 - QB LYS+ 32 17.14 +/- 0.47 0.000% * 0.6989% (0.97 0.02 0.02) = 0.000% HA2 GLY 25 - QB LYS+ 32 14.03 +/- 0.20 0.001% * 0.1983% (0.28 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1678 (3.60, 1.83, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.88, residual support = 162.8: O T HA LYS+ 32 - HG2 LYS+ 32 3.58 +/- 0.17 99.925% * 99.0512% (0.74 5.88 162.82) = 100.000% kept HA ALA 24 - HG2 LYS+ 32 13.25 +/- 0.29 0.039% * 0.4320% (0.95 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 LYS+ 32 13.64 +/- 0.18 0.033% * 0.0772% (0.17 0.02 0.02) = 0.000% T HD3 PRO 17 - HG2 LYS+ 32 21.00 +/- 0.49 0.002% * 0.4397% (0.97 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1679 (1.84, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 5.07, residual support = 162.8: O T HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 83.336% * 67.3682% (0.96 5.15 162.82) = 91.563% kept O QB LYS+ 32 - HG3 LYS+ 32 2.30 +/- 0.06 16.405% * 31.5306% (0.55 4.22 162.82) = 8.436% kept HB3 MET 46 - HG3 LYS+ 32 4.97 +/- 0.45 0.190% * 0.1284% (0.47 0.02 5.31) = 0.000% HB2 LEU 35 - HG3 LYS+ 32 6.41 +/- 0.87 0.050% * 0.1813% (0.66 0.02 52.88) = 0.000% T HG LEU 35 - HG3 LYS+ 32 7.33 +/- 0.58 0.018% * 0.1813% (0.66 0.02 52.88) = 0.000% HB VAL 82 - HG3 LYS+ 32 11.92 +/- 0.94 0.001% * 0.1494% (0.55 0.02 0.02) = 0.000% HB2 LEU 50 - HG3 LYS+ 32 13.64 +/- 1.49 0.000% * 0.2633% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 LYS+ 32 15.85 +/- 1.60 0.000% * 0.0587% (0.22 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 32 20.67 +/- 1.02 0.000% * 0.1388% (0.51 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1680 (3.60, 1.10, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.73, residual support = 162.8: O T HA LYS+ 32 - HG3 LYS+ 32 3.73 +/- 0.28 99.931% * 99.0259% (0.74 5.73 162.82) = 100.000% kept T HA ALA 24 - HG3 LYS+ 32 14.11 +/- 1.00 0.036% * 0.4435% (0.95 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 LYS+ 32 14.61 +/- 0.64 0.029% * 0.0792% (0.17 0.02 0.02) = 0.000% HD3 PRO 17 - HG3 LYS+ 32 20.90 +/- 0.87 0.003% * 0.4514% (0.97 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.41, support = 3.29, residual support = 162.6: O HE3 LYS+ 32 - QD LYS+ 32 2.33 +/- 0.09 92.183% * 86.4265% (0.41 3.30 162.82) = 99.887% kept QB ASN 29 - QD LYS+ 32 3.68 +/- 0.32 6.983% * 1.2309% (0.96 0.02 9.03) = 0.108% HB3 ASP- 93 - QD LYS+ 32 6.49 +/- 1.27 0.423% * 0.5244% (0.41 0.02 0.02) = 0.003% HB3 ASP- 6 - QD LYS+ 21 6.61 +/- 0.22 0.184% * 0.7035% (0.55 0.02 44.32) = 0.002% HB3 TYR 5 - QD LYS+ 21 6.92 +/- 0.21 0.139% * 0.2119% (0.17 0.02 4.44) = 0.000% HB3 ASP- 75 - QD LYS+ 21 8.21 +/- 0.46 0.053% * 0.5235% (0.41 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 32 12.44 +/- 2.81 0.015% * 1.2065% (0.94 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 32 12.23 +/- 0.57 0.005% * 0.6208% (0.49 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 32 12.47 +/- 0.83 0.004% * 0.6208% (0.49 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 32 15.47 +/- 2.87 0.004% * 0.5718% (0.45 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 32 13.15 +/- 0.73 0.003% * 0.3546% (0.28 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 21 15.07 +/- 0.45 0.001% * 0.7355% (0.58 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 32 17.27 +/- 0.68 0.001% * 1.1774% (0.92 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 32 17.65 +/- 1.00 0.001% * 0.8761% (0.69 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 21 16.46 +/- 0.21 0.001% * 0.3710% (0.29 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 21 16.69 +/- 0.29 0.001% * 0.3710% (0.29 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 21 17.54 +/- 0.38 0.001% * 0.3133% (0.25 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 21 23.62 +/- 3.94 0.000% * 0.7209% (0.56 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 21 25.03 +/- 4.42 0.000% * 0.3417% (0.27 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 21 22.83 +/- 1.36 0.000% * 0.3133% (0.25 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 118 57.03 +/-16.83 0.000% * 0.2726% (0.21 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 118 47.94 +/- 8.27 0.000% * 0.2850% (0.22 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 118 58.35 +/-16.87 0.000% * 0.2028% (0.16 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 118 45.52 +/- 5.84 0.000% * 0.2793% (0.22 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 118 40.12 +/- 3.85 0.000% * 0.1324% (0.10 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 118 56.07 +/-14.94 0.000% * 0.0821% (0.06 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 118 59.05 +/-13.16 0.000% * 0.1437% (0.11 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 118 58.83 +/-13.83 0.000% * 0.1437% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 118 55.27 +/- 9.86 0.000% * 0.1214% (0.09 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 118 57.57 +/- 8.72 0.000% * 0.1214% (0.09 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1682 (2.63, 3.61, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 5.72, residual support = 162.8: HE3 LYS+ 32 - HA LYS+ 32 4.63 +/- 0.29 93.464% * 98.4701% (0.87 5.72 162.82) = 99.986% kept QB ASN 29 - HA LYS+ 32 7.32 +/- 0.11 6.221% * 0.2020% (0.51 0.02 9.03) = 0.014% HB3 ASP- 70 - HA LYS+ 32 15.83 +/- 0.33 0.062% * 0.3631% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 32 17.02 +/- 3.60 0.106% * 0.1869% (0.47 0.02 0.02) = 0.000% QB MET 102 - HA LYS+ 32 19.60 +/- 3.73 0.034% * 0.3544% (0.90 0.02 0.02) = 0.000% HB3 ASP- 6 - HA LYS+ 32 15.98 +/- 0.25 0.060% * 0.1721% (0.44 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 32 17.51 +/- 0.56 0.034% * 0.0855% (0.22 0.02 0.02) = 0.000% QB ASP- 105 - HA LYS+ 32 23.76 +/- 5.36 0.017% * 0.1067% (0.27 0.02 0.02) = 0.000% QB ASP- 112 - HA LYS+ 32 38.44 +/- 8.61 0.002% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 4.78, residual support = 162.8: HE2 LYS+ 32 - HA LYS+ 32 4.53 +/- 0.24 95.846% * 98.7586% (0.94 4.78 162.82) = 99.994% kept HG2 MET 26 - HA LYS+ 32 8.09 +/- 0.27 3.127% * 0.0848% (0.19 0.02 0.11) = 0.003% HD3 ARG+ 47 - HA LYS+ 32 10.87 +/- 0.95 0.658% * 0.2255% (0.51 0.02 0.02) = 0.002% HB3 PHE 91 - HA LYS+ 32 12.47 +/- 1.48 0.292% * 0.4054% (0.92 0.02 0.02) = 0.001% HB2 ASP- 52 - HA LYS+ 32 16.49 +/- 0.27 0.043% * 0.3112% (0.71 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 32 19.39 +/- 3.05 0.026% * 0.0954% (0.22 0.02 0.02) = 0.000% HB2 ASP- 55 - HA LYS+ 32 21.73 +/- 0.32 0.008% * 0.1191% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.896, support = 5.43, residual support = 148.9: O HE3 LYS+ 32 - HG2 LYS+ 32 3.76 +/- 0.16 66.938% * 82.3360% (0.95 5.67 162.82) = 90.947% kept QB ASN 29 - HG2 LYS+ 32 4.25 +/- 0.33 32.954% * 16.6465% (0.36 2.99 9.03) = 9.052% kept HB3 ASP- 70 - HG2 LYS+ 32 13.98 +/- 0.40 0.026% * 0.2956% (0.97 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 32 14.76 +/- 3.27 0.052% * 0.1011% (0.33 0.02 0.02) = 0.000% QB MET 102 - HG2 LYS+ 32 17.77 +/- 3.27 0.014% * 0.2936% (0.96 0.02 0.02) = 0.000% HB3 ASP- 6 - HG2 LYS+ 32 17.76 +/- 0.37 0.006% * 0.0914% (0.30 0.02 0.02) = 0.000% QB ASP- 105 - HG2 LYS+ 32 22.75 +/- 4.42 0.003% * 0.1218% (0.40 0.02 0.02) = 0.000% HB3 ASP- 75 - HG2 LYS+ 32 18.40 +/- 0.55 0.005% * 0.0401% (0.13 0.02 0.02) = 0.000% QB ASP- 112 - HG2 LYS+ 32 38.32 +/- 7.56 0.000% * 0.0739% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1685 (2.63, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 5.28, residual support = 155.9: O HE3 LYS+ 32 - HG3 LYS+ 32 3.34 +/- 0.48 84.661% * 79.2037% (0.87 5.52 162.82) = 95.727% kept QB ASN 29 - HG3 LYS+ 32 4.80 +/- 0.57 15.202% * 19.6889% (0.51 2.34 9.03) = 4.273% QE LYS+ 99 - HG3 LYS+ 32 14.84 +/- 3.46 0.092% * 0.1558% (0.47 0.02 0.02) = 0.000% QB MET 102 - HG3 LYS+ 32 17.83 +/- 3.60 0.021% * 0.2955% (0.89 0.02 0.02) = 0.000% HB3 ASP- 70 - HG3 LYS+ 32 14.61 +/- 1.00 0.014% * 0.3028% (0.92 0.02 0.02) = 0.000% HB3 ASP- 6 - HG3 LYS+ 32 18.30 +/- 1.05 0.004% * 0.1435% (0.43 0.02 0.02) = 0.000% QB ASP- 105 - HG3 LYS+ 32 22.85 +/- 4.43 0.003% * 0.0890% (0.27 0.02 0.02) = 0.000% HB3 ASP- 75 - HG3 LYS+ 32 19.05 +/- 1.14 0.003% * 0.0713% (0.22 0.02 0.02) = 0.000% QB ASP- 112 - HG3 LYS+ 32 38.47 +/- 7.46 0.000% * 0.0494% (0.15 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1686 (2.98, 1.10, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 4.26, residual support = 162.8: O HE2 LYS+ 32 - HG3 LYS+ 32 2.96 +/- 0.49 99.869% * 98.6309% (0.97 4.26 162.82) = 100.000% kept HD3 ARG+ 47 - HG3 LYS+ 32 11.11 +/- 1.71 0.072% * 0.3366% (0.70 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 LYS+ 32 11.97 +/- 1.51 0.048% * 0.3712% (0.78 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 32 17.08 +/- 2.77 0.007% * 0.1740% (0.36 0.02 0.02) = 0.000% HB2 ASP- 52 - HG3 LYS+ 32 18.18 +/- 1.43 0.003% * 0.4157% (0.87 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 32 23.94 +/- 1.28 0.001% * 0.0715% (0.15 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.99, 2.63, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.09, residual support = 162.8: O T HE2 LYS+ 32 - HE3 LYS+ 32 1.75 +/- 0.00 99.879% * 98.4971% (0.80 5.09 162.82) = 100.000% kept HD3 ARG+ 47 - HE3 LYS+ 32 8.30 +/- 1.24 0.021% * 0.3550% (0.73 0.02 0.02) = 0.000% HB2 TYR 100 - QE LYS+ 99 6.23 +/- 0.82 0.089% * 0.0354% (0.07 0.02 6.43) = 0.000% HB3 PHE 91 - HE3 LYS+ 32 9.05 +/- 1.44 0.010% * 0.2648% (0.55 0.02 0.02) = 0.000% T HE2 LYS+ 32 - QE LYS+ 99 15.04 +/- 3.47 0.001% * 0.0636% (0.13 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 32 17.92 +/- 3.13 0.000% * 0.2153% (0.44 0.02 0.02) = 0.000% HB2 ASP- 52 - HE3 LYS+ 32 17.61 +/- 0.64 0.000% * 0.4012% (0.83 0.02 0.02) = 0.000% HB3 PHE 91 - QE LYS+ 99 18.97 +/- 4.72 0.000% * 0.0435% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 47 - QE LYS+ 99 19.69 +/- 4.61 0.000% * 0.0583% (0.12 0.02 0.02) = 0.000% HB2 ASP- 52 - QE LYS+ 99 28.41 +/- 3.32 0.000% * 0.0659% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1688 (2.63, 2.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.09, residual support = 162.8: O T HE3 LYS+ 32 - HE2 LYS+ 32 1.75 +/- 0.00 99.930% * 98.6084% (0.84 5.09 162.82) = 100.000% kept QB ASN 29 - HE2 LYS+ 32 6.07 +/- 0.54 0.068% * 0.0871% (0.19 0.02 9.03) = 0.000% HB3 ASP- 70 - HE2 LYS+ 32 15.11 +/- 1.00 0.000% * 0.3774% (0.81 0.02 0.02) = 0.000% QB MET 102 - HE2 LYS+ 32 18.41 +/- 3.50 0.000% * 0.3833% (0.83 0.02 0.02) = 0.000% T QE LYS+ 99 - HE2 LYS+ 32 15.04 +/- 3.47 0.001% * 0.0774% (0.17 0.02 0.02) = 0.000% QB ASP- 105 - HE2 LYS+ 32 23.76 +/- 4.75 0.000% * 0.2372% (0.51 0.02 0.02) = 0.000% HB3 ASP- 6 - HE2 LYS+ 32 19.27 +/- 0.72 0.000% * 0.0685% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HE2 LYS+ 32 39.47 +/- 7.56 0.000% * 0.1608% (0.35 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1689 (3.85, 1.83, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.654, support = 0.0194, residual support = 0.0194: HA1 GLY 64 - HG2 LYS+ 32 5.80 +/- 0.31 72.672% * 13.2713% (0.70 0.02 0.02) = 79.144% kept QB SER 95 - HG2 LYS+ 32 7.27 +/- 0.60 20.986% * 10.3472% (0.55 0.02 0.02) = 17.820% kept HB THR 41 - HG2 LYS+ 32 11.70 +/- 0.46 1.145% * 10.3472% (0.55 0.02 0.02) = 0.972% HA VAL 39 - HG2 LYS+ 32 12.16 +/- 0.33 0.887% * 8.8960% (0.47 0.02 0.02) = 0.648% HA LEU 68 - HG2 LYS+ 32 10.79 +/- 0.41 1.807% * 3.2007% (0.17 0.02 0.02) = 0.474% HB3 SER 45 - HG2 LYS+ 32 10.84 +/- 0.40 1.766% * 3.2007% (0.17 0.02 0.02) = 0.464% QB SER 103 - HG2 LYS+ 32 18.49 +/- 3.67 0.174% * 16.3907% (0.87 0.02 0.02) = 0.234% HB3 SER 67 - HG2 LYS+ 32 13.19 +/- 0.25 0.525% * 4.5572% (0.24 0.02 0.02) = 0.196% T HD2 PRO 17 - HG2 LYS+ 32 21.16 +/- 0.43 0.031% * 17.2886% (0.92 0.02 0.02) = 0.045% HA1 GLY 108 - HG2 LYS+ 32 33.48 +/- 5.98 0.005% * 5.6409% (0.30 0.02 0.02) = 0.002% QB SER 113 - HG2 LYS+ 32 40.45 +/- 7.59 0.002% * 6.8593% (0.36 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 20 structures by 1.05 A, eliminated. Peak unassigned. Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 7.29, residual support = 162.8: O HN LYS+ 32 - QB LYS+ 32 2.64 +/- 0.14 99.991% * 99.6911% (0.86 7.29 162.82) = 100.000% kept HN LYS+ 20 - QB LYS+ 32 12.53 +/- 0.27 0.009% * 0.3089% (0.97 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1691 (7.68, 1.85, 32.48 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 5.66, residual support = 43.6: HN LYS+ 33 - QB LYS+ 32 3.56 +/- 0.15 99.907% * 99.6376% (0.94 5.66 43.56) = 100.000% kept HN VAL 73 - QB LYS+ 32 12.35 +/- 0.29 0.060% * 0.1812% (0.48 0.02 0.02) = 0.000% HN GLY 72 - QB LYS+ 32 13.63 +/- 0.31 0.033% * 0.1812% (0.48 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.557, support = 0.0186, residual support = 0.0186: HA1 GLY 64 - HA LYS+ 32 8.76 +/- 0.24 29.455% * 13.2713% (0.71 0.02 0.02) = 39.641% kept HA VAL 39 - HA LYS+ 32 9.04 +/- 0.22 24.249% * 8.8960% (0.47 0.02 0.02) = 21.876% kept HB THR 41 - HA LYS+ 32 9.72 +/- 0.41 15.982% * 10.3472% (0.55 0.02 0.02) = 16.770% kept QB SER 95 - HA LYS+ 32 9.96 +/- 0.59 14.187% * 10.3472% (0.55 0.02 0.02) = 14.887% kept HB3 SER 45 - HA LYS+ 32 10.75 +/- 0.47 8.796% * 3.2007% (0.17 0.02 0.02) = 2.855% HA LEU 68 - HA LYS+ 32 11.72 +/- 0.26 5.143% * 3.2007% (0.17 0.02 0.02) = 1.669% QB SER 103 - HA LYS+ 32 19.89 +/- 4.37 0.614% * 16.3907% (0.87 0.02 0.02) = 1.021% T HD2 PRO 17 - HA LYS+ 32 17.75 +/- 0.33 0.425% * 17.2886% (0.92 0.02 0.02) = 0.745% HB3 SER 67 - HA LYS+ 32 15.11 +/- 0.20 1.111% * 4.5572% (0.24 0.02 0.02) = 0.514% HA1 GLY 108 - HA LYS+ 32 34.04 +/- 7.23 0.027% * 5.6409% (0.30 0.02 0.02) = 0.016% QB SER 113 - HA LYS+ 32 40.49 +/- 8.76 0.010% * 6.8593% (0.36 0.02 0.02) = 0.007% Distance limit 5.13 A violated in 20 structures by 2.21 A, eliminated. Peak unassigned. Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 7.33, residual support = 43.6: O HN LYS+ 33 - HA LYS+ 32 3.54 +/- 0.02 99.549% * 99.5632% (0.71 7.33 43.56) = 100.000% kept HN THR 42 - HA LYS+ 32 8.89 +/- 0.29 0.403% * 0.0577% (0.15 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 32 13.51 +/- 0.21 0.032% * 0.2859% (0.74 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 32 15.18 +/- 0.25 0.016% * 0.0933% (0.24 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1694 (8.05, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 8.25, residual support = 52.9: HN LEU 35 - HA LYS+ 32 2.75 +/- 0.07 99.398% * 99.0623% (0.92 8.25 52.88) = 99.999% kept HN ASP- 30 - HA LYS+ 32 6.88 +/- 0.08 0.407% * 0.1138% (0.44 0.02 16.44) = 0.000% HN ASP- 44 - HA LYS+ 32 7.93 +/- 0.29 0.179% * 0.1044% (0.40 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 32 13.24 +/- 0.62 0.008% * 0.2277% (0.87 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 32 14.20 +/- 1.38 0.007% * 0.1940% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 32 20.87 +/- 0.27 0.001% * 0.0445% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 32 47.18 +/-10.19 0.000% * 0.2533% (0.97 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1695 (8.74, 3.61, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 8.81, residual support = 162.8: O HN LYS+ 32 - HA LYS+ 32 2.78 +/- 0.02 99.983% * 99.7759% (0.96 8.81 162.82) = 100.000% kept HN LYS+ 20 - HA LYS+ 32 11.88 +/- 0.29 0.017% * 0.2241% (0.95 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1696 (8.11, 1.85, 32.48 ppm): 7 chemical-shift based assignments, quality = 0.737, support = 0.0194, residual support = 0.0194: HN GLU- 8 - QB LYS+ 32 11.81 +/- 0.33 36.814% * 19.7738% (0.96 0.02 0.02) = 54.318% kept HN GLY 25 - QB LYS+ 32 13.39 +/- 0.25 17.308% * 14.0744% (0.68 0.02 0.02) = 18.177% kept HN LEU 71 - QB LYS+ 32 12.54 +/- 0.33 25.972% * 8.4235% (0.41 0.02 0.02) = 16.324% kept HN TYR 100 - QB LYS+ 32 14.34 +/- 2.49 17.484% * 6.3240% (0.31 0.02 0.02) = 8.250% kept HN THR 2 - QB LYS+ 32 20.84 +/- 1.17 1.385% * 18.3756% (0.89 0.02 0.02) = 1.899% HN THR 106 - QB LYS+ 32 25.36 +/- 5.31 1.028% * 13.2548% (0.64 0.02 0.02) = 1.017% HN LYS+ 119 - QB LYS+ 32 53.74 +/-10.11 0.010% * 19.7738% (0.96 0.02 0.02) = 0.014% Distance limit 4.43 A violated in 20 structures by 5.57 A, eliminated. Peak unassigned. Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 1.14, residual support = 9.03: HA ASN 29 - HG3 LYS+ 32 3.17 +/- 0.46 99.486% * 89.6670% (0.78 1.14 9.03) = 99.994% kept HA SER 95 - HG3 LYS+ 32 10.39 +/- 0.74 0.116% * 1.5755% (0.78 0.02 0.02) = 0.002% HA VAL 82 - HG3 LYS+ 32 10.82 +/- 0.66 0.198% * 0.6712% (0.33 0.02 0.02) = 0.001% HA ALA 65 - HG3 LYS+ 32 10.07 +/- 0.37 0.124% * 0.8089% (0.40 0.02 0.02) = 0.001% HA LYS+ 66 - HG3 LYS+ 32 12.86 +/- 0.64 0.033% * 1.7068% (0.84 0.02 0.02) = 0.001% HA LYS+ 69 - HG3 LYS+ 32 16.24 +/- 1.18 0.011% * 1.8163% (0.89 0.02 0.02) = 0.000% HA ASP- 75 - HG3 LYS+ 32 17.09 +/- 1.16 0.007% * 1.8613% (0.92 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 32 13.96 +/- 0.84 0.022% * 0.3894% (0.19 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 32 21.24 +/- 1.29 0.002% * 1.5037% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 8.61, residual support = 162.8: HN LYS+ 32 - HG3 LYS+ 32 2.77 +/- 0.66 99.994% * 99.7709% (0.96 8.61 162.82) = 100.000% kept HN LYS+ 20 - HG3 LYS+ 32 14.91 +/- 0.75 0.006% * 0.2291% (0.95 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1701 (7.71, 1.83, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.269, support = 3.54, residual support = 19.6: HN LYS+ 34 - HG2 LYS+ 32 4.89 +/- 0.15 98.202% * 96.8273% (0.27 3.54 19.63) = 99.966% kept HN THR 42 - HG2 LYS+ 32 9.86 +/- 0.39 1.519% * 1.8995% (0.93 0.02 0.02) = 0.030% HN VAL 73 - HG2 LYS+ 32 13.19 +/- 0.46 0.279% * 1.2733% (0.63 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 3.7, residual support = 23.3: HN ASP- 30 - HG2 LYS+ 32 4.16 +/- 0.20 82.300% * 47.2062% (0.87 3.63 16.44) = 81.077% kept HN LEU 35 - HG2 LYS+ 32 5.43 +/- 0.15 17.435% * 52.0045% (0.87 4.00 52.88) = 18.922% kept HN PHE 91 - HG2 LYS+ 32 13.48 +/- 0.62 0.076% * 0.2745% (0.92 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 13.56 +/- 1.23 0.084% * 0.0896% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.88 +/- 0.42 0.101% * 0.0393% (0.13 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 22.56 +/- 0.44 0.003% * 0.1643% (0.55 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 47.12 +/- 8.92 0.000% * 0.2217% (0.74 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 9.08, residual support = 162.8: HN LYS+ 32 - HG2 LYS+ 32 1.86 +/- 0.10 100.000% * 99.7163% (0.63 9.08 162.82) = 100.000% kept HN LYS+ 20 - HG2 LYS+ 32 14.49 +/- 0.33 0.000% * 0.2837% (0.81 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 7.44, residual support = 162.8: HN LYS+ 32 - HE2 LYS+ 32 4.42 +/- 0.48 99.948% * 99.6762% (0.64 7.44 162.82) = 100.000% kept HN LYS+ 20 - HE2 LYS+ 32 15.90 +/- 0.52 0.052% * 0.3238% (0.78 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 3 structures by 0.03 A, kept. Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.376, support = 0.0199, residual support = 2.34: HA VAL 43 - HE3 LYS+ 32 4.44 +/- 0.71 99.332% * 35.1598% (0.38 0.02 2.35) = 99.594% kept HA2 GLY 59 - HE3 LYS+ 32 13.30 +/- 0.66 0.230% * 50.7327% (0.55 0.02 0.02) = 0.333% HA VAL 43 - QE LYS+ 99 14.82 +/- 3.96 0.431% * 5.7749% (0.06 0.02 0.02) = 0.071% HA2 GLY 59 - QE LYS+ 99 24.28 +/- 3.22 0.008% * 8.3326% (0.09 0.02 0.02) = 0.002% Distance limit 5.03 A violated in 4 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 5.25, residual support = 109.6: O HB2 LYS+ 33 - QG LYS+ 33 2.43 +/- 0.09 96.958% * 98.5604% (0.78 5.25 109.59) = 99.988% kept HB3 GLU- 36 - QG LYS+ 33 4.49 +/- 0.41 2.908% * 0.3857% (0.81 0.02 4.18) = 0.012% HB2 MET 46 - QG LYS+ 33 8.39 +/- 0.74 0.070% * 0.3116% (0.65 0.02 0.02) = 0.000% HG3 PRO 23 - QG LYS+ 33 9.88 +/- 0.79 0.025% * 0.3857% (0.81 0.02 0.02) = 0.000% HB3 MET 26 - QG LYS+ 33 9.32 +/- 0.80 0.036% * 0.0681% (0.14 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 33 14.03 +/- 0.43 0.003% * 0.0681% (0.14 0.02 0.02) = 0.000% HG2 PRO 17 - QG LYS+ 33 19.77 +/- 0.56 0.000% * 0.2203% (0.46 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1708 (1.91, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 4.44, residual support = 109.6: O HB3 LYS+ 33 - QG LYS+ 33 2.25 +/- 0.12 99.966% * 97.9643% (0.78 4.44 109.59) = 100.000% kept QB GLU- 101 - QG LYS+ 33 12.16 +/- 2.32 0.010% * 0.1882% (0.33 0.02 0.02) = 0.000% HB VAL 39 - QG LYS+ 33 9.72 +/- 0.49 0.018% * 0.1019% (0.18 0.02 0.02) = 0.000% QB GLU- 94 - QG LYS+ 33 14.37 +/- 0.69 0.002% * 0.4329% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG LYS+ 33 14.90 +/- 0.28 0.001% * 0.4536% (0.81 0.02 0.02) = 0.000% HB3 GLU- 19 - QG LYS+ 33 15.82 +/- 0.88 0.001% * 0.1413% (0.25 0.02 0.02) = 0.000% QB GLU- 89 - QG LYS+ 33 15.85 +/- 0.73 0.001% * 0.1273% (0.23 0.02 0.02) = 0.000% HG3 GLU- 3 - QG LYS+ 33 17.34 +/- 0.75 0.000% * 0.2408% (0.43 0.02 0.02) = 0.000% HB3 GLN 56 - QG LYS+ 33 23.65 +/- 0.34 0.000% * 0.3498% (0.62 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1709 (2.94, 1.49, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.81, support = 4.37, residual support = 109.6: O HE2 LYS+ 33 - QG LYS+ 33 2.25 +/- 0.33 99.598% * 97.4763% (0.81 4.37 109.59) = 99.999% kept HB2 ASP- 30 - QG LYS+ 33 6.01 +/- 0.45 0.313% * 0.1526% (0.28 0.02 17.79) = 0.000% HG2 MET 26 - QG LYS+ 33 7.55 +/- 0.86 0.084% * 0.3073% (0.56 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 13.74 +/- 0.55 0.003% * 0.1526% (0.28 0.02 0.02) = 0.000% HB2 PHE 51 - QG LYS+ 33 17.97 +/- 0.26 0.001% * 0.4012% (0.73 0.02 0.02) = 0.000% HB3 TYR 107 - QG LYS+ 33 24.47 +/- 6.09 0.000% * 0.3881% (0.70 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 16.38 +/- 0.46 0.001% * 0.1526% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 58 - QG LYS+ 33 21.68 +/- 0.50 0.000% * 0.4464% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 20.29 +/- 0.37 0.000% * 0.2006% (0.36 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 19.61 +/- 0.89 0.000% * 0.0690% (0.13 0.02 0.02) = 0.000% HB2 ASP- 55 - QG LYS+ 33 25.04 +/- 0.32 0.000% * 0.2533% (0.46 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.75, support = 4.69, residual support = 109.6: O HE3 LYS+ 33 - QG LYS+ 33 2.99 +/- 0.36 97.986% * 98.3731% (0.75 4.69 109.59) = 99.997% kept HB2 ASP- 30 - QG LYS+ 33 6.01 +/- 0.45 1.956% * 0.1550% (0.28 0.02 17.79) = 0.003% HB3 TYR 100 - QG LYS+ 33 13.57 +/- 2.44 0.020% * 0.2756% (0.49 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 13.74 +/- 0.55 0.013% * 0.1550% (0.28 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 33 13.05 +/- 0.76 0.018% * 0.0899% (0.16 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 16.38 +/- 0.46 0.004% * 0.1550% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 19.61 +/- 0.89 0.002% * 0.2756% (0.49 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 20.29 +/- 0.37 0.001% * 0.1133% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - QG LYS+ 33 26.78 +/- 0.28 0.000% * 0.4075% (0.73 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1711 (2.90, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 4.31, residual support = 109.5: HE3 LYS+ 33 - HB2 LYS+ 33 4.38 +/- 0.50 82.715% * 98.2327% (0.87 4.31 109.59) = 99.964% kept HB2 ASP- 30 - HB2 LYS+ 33 5.83 +/- 0.51 16.828% * 0.1684% (0.32 0.02 17.79) = 0.035% HB3 TYR 100 - HB2 LYS+ 33 15.02 +/- 3.34 0.211% * 0.2994% (0.57 0.02 0.02) = 0.001% HB2 ASP- 63 - HB2 LYS+ 33 13.77 +/- 0.57 0.109% * 0.1684% (0.32 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 LYS+ 33 14.06 +/- 0.78 0.099% * 0.0977% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 LYS+ 33 17.17 +/- 0.41 0.026% * 0.1684% (0.32 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 LYS+ 33 21.27 +/- 0.84 0.007% * 0.2994% (0.57 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 LYS+ 33 22.92 +/- 0.44 0.004% * 0.1231% (0.23 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 LYS+ 33 29.10 +/- 0.59 0.001% * 0.4427% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1712 (2.95, 1.97, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 3.85, residual support = 109.6: HE2 LYS+ 33 - HB2 LYS+ 33 3.89 +/- 0.85 94.035% * 96.1666% (0.61 3.85 109.59) = 99.976% kept T HG2 MET 26 - HB2 LYS+ 33 7.76 +/- 0.59 2.183% * 0.7652% (0.93 0.02 0.02) = 0.018% HE2 LYS+ 32 - HB2 LYS+ 33 7.40 +/- 0.68 3.737% * 0.1191% (0.15 0.02 43.56) = 0.005% HB3 PHE 91 - HB2 LYS+ 33 16.54 +/- 1.50 0.027% * 0.3174% (0.39 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 LYS+ 33 19.21 +/- 0.46 0.009% * 0.6697% (0.82 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 LYS+ 33 28.54 +/- 6.57 0.003% * 0.6924% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 LYS+ 33 23.02 +/- 0.67 0.003% * 0.4994% (0.61 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 LYS+ 33 27.26 +/- 0.56 0.001% * 0.7703% (0.94 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1713 (2.91, 1.90, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.631, support = 3.32, residual support = 82.7: HE3 LYS+ 33 - HB3 LYS+ 33 4.85 +/- 0.70 18.907% * 56.5979% (0.79 3.69 109.59) = 44.664% kept HB2 ASP- 30 - HB3 LYS+ 33 5.01 +/- 0.36 22.638% * 31.0373% (0.84 1.89 17.79) = 29.326% kept HE2 LYS+ 33 - HB3 LYS+ 33 4.03 +/- 0.94 58.363% * 10.6771% (0.13 4.30 109.59) = 26.009% kept HB2 ASP- 63 - HB3 LYS+ 33 13.32 +/- 0.90 0.065% * 0.3292% (0.84 0.02 0.02) = 0.001% HB2 ASP- 70 - HB3 LYS+ 33 16.45 +/- 0.55 0.017% * 0.3292% (0.84 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 33 20.32 +/- 0.81 0.005% * 0.3671% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 33 22.58 +/- 0.30 0.002% * 0.2939% (0.75 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 LYS+ 33 28.38 +/- 0.34 0.001% * 0.3184% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 LYS+ 33 22.33 +/- 0.59 0.003% * 0.0497% (0.13 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1714 (2.99, 1.90, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.721, support = 0.0192, residual support = 41.7: HE2 LYS+ 32 - HB3 LYS+ 33 7.42 +/- 0.61 95.466% * 19.4274% (0.75 0.02 43.56) = 95.768% kept HD3 ARG+ 47 - HB3 LYS+ 33 15.58 +/- 1.17 1.512% * 23.7814% (0.92 0.02 0.02) = 1.856% HB2 TYR 100 - HB3 LYS+ 33 16.00 +/- 2.81 1.684% * 17.6177% (0.68 0.02 0.02) = 1.532% HB3 PHE 91 - HB3 LYS+ 33 16.64 +/- 1.58 0.904% * 10.8774% (0.42 0.02 0.02) = 0.508% HB2 ASP- 52 - HB3 LYS+ 33 20.48 +/- 0.37 0.235% * 24.0471% (0.93 0.02 0.02) = 0.292% HE2 LYS+ 58 - HB3 LYS+ 33 21.22 +/- 0.75 0.198% * 4.2490% (0.16 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 20 structures by 1.92 A, eliminated. Peak unassigned. Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.17, residual support = 109.6: O HA LYS+ 33 - HB3 LYS+ 33 2.89 +/- 0.17 99.215% * 98.1641% (0.94 5.17 109.59) = 99.999% kept HB3 SER 27 - HB3 LYS+ 33 7.11 +/- 0.46 0.520% * 0.1996% (0.49 0.02 0.02) = 0.001% HA VAL 38 - HB3 LYS+ 33 11.44 +/- 0.27 0.028% * 0.3761% (0.93 0.02 0.02) = 0.000% HD3 PRO 23 - HB3 LYS+ 33 9.24 +/- 0.51 0.107% * 0.0585% (0.15 0.02 0.02) = 0.000% QB SER 95 - HB3 LYS+ 33 10.06 +/- 0.82 0.066% * 0.0845% (0.21 0.02 0.02) = 0.000% HA LEU 68 - HB3 LYS+ 33 12.74 +/- 0.59 0.015% * 0.2455% (0.61 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LYS+ 33 13.10 +/- 0.52 0.012% * 0.2455% (0.61 0.02 0.02) = 0.000% HB3 SER 67 - HB3 LYS+ 33 13.91 +/- 0.53 0.009% * 0.1996% (0.49 0.02 0.02) = 0.000% HA VAL 39 - HB3 LYS+ 33 12.78 +/- 0.15 0.014% * 0.1055% (0.26 0.02 0.02) = 0.000% HB THR 41 - HB3 LYS+ 33 12.87 +/- 0.36 0.013% * 0.0845% (0.21 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 LYS+ 33 20.84 +/- 0.44 0.001% * 0.0665% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LYS+ 33 30.78 +/- 6.36 0.000% * 0.1701% (0.42 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.89, 1.97, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.47, residual support = 109.6: O HA LYS+ 33 - HB2 LYS+ 33 2.51 +/- 0.30 99.719% * 98.2613% (0.94 5.47 109.59) = 100.000% kept HB3 SER 27 - HB2 LYS+ 33 7.66 +/- 0.45 0.166% * 0.1891% (0.49 0.02 0.02) = 0.000% HA VAL 38 - HB2 LYS+ 33 11.49 +/- 0.36 0.015% * 0.3562% (0.93 0.02 0.02) = 0.000% T HD3 PRO 23 - HB2 LYS+ 33 10.21 +/- 0.76 0.042% * 0.0554% (0.15 0.02 0.02) = 0.000% QB SER 95 - HB2 LYS+ 33 10.09 +/- 0.82 0.027% * 0.0800% (0.21 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LYS+ 33 12.55 +/- 0.92 0.007% * 0.2325% (0.61 0.02 0.02) = 0.000% HA LEU 68 - HB2 LYS+ 33 13.58 +/- 0.43 0.005% * 0.2325% (0.61 0.02 0.02) = 0.000% HA VAL 39 - HB2 LYS+ 33 12.72 +/- 0.17 0.007% * 0.0999% (0.26 0.02 0.02) = 0.000% HB3 SER 67 - HB2 LYS+ 33 14.68 +/- 0.47 0.003% * 0.1891% (0.49 0.02 0.02) = 0.000% HB THR 41 - HB2 LYS+ 33 12.48 +/- 0.48 0.007% * 0.0800% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LYS+ 33 30.30 +/- 6.40 0.000% * 0.1611% (0.42 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 LYS+ 33 21.72 +/- 0.77 0.000% * 0.0629% (0.16 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1717 (3.90, 1.49, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 5.9, residual support = 109.6: O HA LYS+ 33 - QG LYS+ 33 2.77 +/- 0.53 99.398% * 98.4757% (0.68 5.90 109.59) = 99.998% kept HB3 SER 27 - QG LYS+ 33 7.92 +/- 0.38 0.315% * 0.3467% (0.70 0.02 0.02) = 0.001% HA VAL 38 - QG LYS+ 33 9.70 +/- 0.31 0.087% * 0.3584% (0.73 0.02 0.02) = 0.000% HD3 PRO 23 - QG LYS+ 33 9.25 +/- 0.80 0.150% * 0.1643% (0.33 0.02 0.02) = 0.000% HB3 SER 45 - QG LYS+ 33 12.10 +/- 0.87 0.018% * 0.1234% (0.25 0.02 0.02) = 0.000% HA LEU 68 - QG LYS+ 33 13.15 +/- 0.50 0.015% * 0.1234% (0.25 0.02 0.02) = 0.000% HB3 SER 67 - QG LYS+ 33 13.90 +/- 0.52 0.010% * 0.0890% (0.18 0.02 0.02) = 0.000% QA GLY 86 - QG LYS+ 33 14.65 +/- 0.76 0.006% * 0.0700% (0.14 0.02 0.02) = 0.000% HA2 GLY 76 - QG LYS+ 33 19.84 +/- 0.58 0.001% * 0.1792% (0.36 0.02 0.02) = 0.000% HA1 GLY 108 - QG LYS+ 33 25.99 +/- 5.93 0.001% * 0.0700% (0.14 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1718 (4.38, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 2.49, residual support = 17.8: HA ASP- 30 - QG LYS+ 33 3.61 +/- 0.33 99.922% * 96.1315% (0.70 2.49 17.79) = 100.000% kept HA VAL 4 - QG LYS+ 33 14.22 +/- 0.83 0.027% * 0.6471% (0.59 0.02 0.02) = 0.000% HB2 SER 67 - QG LYS+ 33 13.85 +/- 0.60 0.032% * 0.2751% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - QG LYS+ 33 18.09 +/- 0.47 0.007% * 0.7136% (0.65 0.02 0.02) = 0.000% HA LYS+ 58 - QG LYS+ 33 20.73 +/- 0.25 0.003% * 0.8735% (0.80 0.02 0.02) = 0.000% HA ARG+ 110 - QG LYS+ 33 29.67 +/- 6.58 0.002% * 0.8892% (0.81 0.02 0.02) = 0.000% HA1 GLY 59 - QG LYS+ 33 19.32 +/- 0.29 0.005% * 0.2222% (0.20 0.02 0.02) = 0.000% HA GLN 56 - QG LYS+ 33 23.77 +/- 0.26 0.001% * 0.2478% (0.23 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1719 (4.38, 1.90, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 3.57, residual support = 17.8: HA ASP- 30 - HB3 LYS+ 33 2.33 +/- 0.38 99.983% * 96.6039% (0.65 3.57 17.79) = 100.000% kept HA ALA 65 - HB3 LYS+ 33 11.12 +/- 0.54 0.011% * 0.1966% (0.23 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 33 14.82 +/- 0.51 0.002% * 0.7070% (0.84 0.02 0.02) = 0.000% HB2 SER 67 - HB3 LYS+ 33 13.83 +/- 0.54 0.003% * 0.3837% (0.46 0.02 0.02) = 0.000% HA ASP- 70 - HB3 LYS+ 33 18.30 +/- 0.57 0.001% * 0.4781% (0.57 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 LYS+ 33 21.27 +/- 0.44 0.000% * 0.7813% (0.93 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 33 34.84 +/- 7.20 0.000% * 0.7277% (0.87 0.02 0.02) = 0.000% T HA GLN 56 - HB3 LYS+ 33 24.95 +/- 0.36 0.000% * 0.1216% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1720 (4.38, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 2.49, residual support = 17.8: HA ASP- 30 - HB2 LYS+ 33 3.01 +/- 0.45 99.781% * 96.4288% (0.92 2.49 17.79) = 100.000% kept HB THR 42 - HB2 LYS+ 33 9.21 +/- 0.78 0.200% * 0.1385% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 33 15.79 +/- 0.77 0.006% * 0.4162% (0.49 0.02 0.02) = 0.000% HA ASP- 70 - HB2 LYS+ 33 19.05 +/- 0.39 0.002% * 0.7483% (0.89 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 33 14.64 +/- 0.43 0.009% * 0.1385% (0.16 0.02 0.02) = 0.000% HA LYS+ 58 - HB2 LYS+ 33 21.86 +/- 0.41 0.001% * 0.6862% (0.82 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 LYS+ 33 20.11 +/- 0.44 0.001% * 0.3252% (0.39 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 33 34.41 +/- 7.14 0.000% * 0.7635% (0.91 0.02 0.02) = 0.000% HA GLN 56 - HB2 LYS+ 33 25.54 +/- 0.48 0.000% * 0.3547% (0.42 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1721 (4.22, 3.89, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.297, support = 0.0159, residual support = 18.0: HA MET 26 - HA LEU 68 7.37 +/- 0.23 71.877% * 0.9068% (0.08 0.02 49.95) = 35.939% kept HB THR 85 - HA LYS+ 33 12.26 +/- 0.90 3.697% * 8.9519% (0.82 0.02 0.02) = 18.248% kept HA GLU- 3 - HA LEU 68 11.51 +/- 0.10 4.976% * 3.6693% (0.33 0.02 0.02) = 10.068% kept HA LYS+ 99 - HA LYS+ 33 14.58 +/- 2.65 2.143% * 8.4306% (0.77 0.02 0.02) = 9.962% kept HA MET 26 - HA LYS+ 33 11.43 +/- 0.14 5.199% * 1.8074% (0.16 0.02 0.02) = 5.181% kept HA GLU- 101 - HA LYS+ 33 15.80 +/- 3.21 1.808% * 4.4454% (0.41 0.02 0.02) = 4.432% HA LYS+ 92 - HA LYS+ 33 15.93 +/- 1.06 0.757% * 8.4306% (0.77 0.02 0.02) = 3.520% HB THR 2 - HA LEU 68 14.55 +/- 0.80 1.346% * 4.2300% (0.39 0.02 0.02) = 3.138% HA1 GLY 76 - HA LEU 68 13.24 +/- 0.25 2.164% * 1.7198% (0.16 0.02 0.02) = 2.052% HA THR 2 - HA LEU 68 13.80 +/- 0.25 1.688% * 1.8839% (0.17 0.02 0.02) = 1.754% HA THR 85 - HA LYS+ 33 14.40 +/- 0.57 1.322% * 1.5994% (0.15 0.02 0.02) = 1.166% HA GLU- 94 - HA LYS+ 33 15.17 +/- 1.25 1.058% * 1.8074% (0.16 0.02 0.02) = 1.054% HA LYS+ 92 - HA LEU 68 18.85 +/- 0.96 0.280% * 4.2300% (0.39 0.02 0.02) = 0.653% HB THR 2 - HA LYS+ 33 20.97 +/- 0.62 0.138% * 8.4306% (0.77 0.02 0.02) = 0.639% HA GLU- 3 - HA LYS+ 33 21.15 +/- 0.21 0.129% * 7.3130% (0.67 0.02 0.02) = 0.521% HA LYS+ 99 - HA LEU 68 20.97 +/- 2.33 0.174% * 4.2300% (0.39 0.02 0.02) = 0.405% HA GLU- 94 - HA LEU 68 15.93 +/- 0.42 0.724% * 0.9068% (0.08 0.02 0.02) = 0.362% HA1 GLY 76 - HA LYS+ 33 20.85 +/- 0.39 0.142% * 3.4276% (0.31 0.02 0.02) = 0.268% HA THR 2 - HA LYS+ 33 21.33 +/- 0.33 0.123% * 3.7546% (0.34 0.02 0.02) = 0.255% HB THR 85 - HA LEU 68 22.27 +/- 0.74 0.095% * 4.4916% (0.41 0.02 0.02) = 0.235% HA GLU- 101 - HA LEU 68 24.33 +/- 3.14 0.085% * 2.2305% (0.20 0.02 0.02) = 0.104% HA THR 85 - HA LEU 68 23.27 +/- 0.42 0.073% * 0.8025% (0.07 0.02 0.02) = 0.032% HA ALA 116 - HA LYS+ 33 51.27 +/- 9.31 0.002% * 8.1905% (0.75 0.02 0.02) = 0.008% HA ALA 116 - HA LEU 68 58.32 +/-12.47 0.001% * 4.1096% (0.37 0.02 0.02) = 0.003% Distance limit 5.17 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 6.46, residual support = 109.6: O HN LYS+ 33 - HA LYS+ 33 2.80 +/- 0.02 70.451% * 99.3804% (0.83 6.46 109.59) = 99.975% kept HN VAL 73 - HA LEU 68 3.40 +/- 0.18 22.493% * 0.0430% (0.12 0.02 26.64) = 0.014% HN GLY 72 - HA LEU 68 4.11 +/- 0.09 7.040% * 0.1124% (0.30 0.02 12.65) = 0.011% HN LYS+ 33 - HA LEU 68 11.72 +/- 0.27 0.013% * 0.1544% (0.42 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 33 18.38 +/- 0.25 0.001% * 0.2240% (0.60 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 33 16.98 +/- 0.20 0.001% * 0.0858% (0.23 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1723 (7.77, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.722, support = 2.68, residual support = 4.18: HN GLU- 36 - HA LYS+ 33 3.48 +/- 0.09 84.254% * 98.7062% (0.72 2.68 4.18) = 99.965% kept HN LEU 37 - HA LYS+ 33 4.68 +/- 0.18 14.803% * 0.1682% (0.16 0.02 0.02) = 0.030% HN SER 45 - HA LYS+ 33 7.48 +/- 0.46 0.919% * 0.4471% (0.44 0.02 0.02) = 0.005% HN GLU- 36 - HA LEU 68 14.80 +/- 0.28 0.015% * 0.3699% (0.36 0.02 0.02) = 0.000% HN SER 45 - HA LEU 68 17.80 +/- 0.47 0.005% * 0.2243% (0.22 0.02 0.02) = 0.000% HN LEU 37 - HA LEU 68 17.34 +/- 0.33 0.006% * 0.0844% (0.08 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.15, residual support = 109.6: O HN LYS+ 33 - HB3 LYS+ 33 2.25 +/- 0.31 99.999% * 99.6662% (0.84 6.15 109.59) = 100.000% kept HN GLY 72 - HB3 LYS+ 33 16.76 +/- 0.56 0.001% * 0.3338% (0.87 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1725 (7.68, 1.97, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 6.67, residual support = 109.6: O HN LYS+ 33 - HB2 LYS+ 33 2.77 +/- 0.31 99.996% * 99.6925% (0.89 6.67 109.59) = 100.000% kept HN VAL 73 - HB2 LYS+ 33 16.34 +/- 0.44 0.003% * 0.1538% (0.46 0.02 0.02) = 0.000% HN GLY 72 - HB2 LYS+ 33 17.56 +/- 0.40 0.002% * 0.1538% (0.46 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 7.03, residual support = 109.6: HN LYS+ 33 - QG LYS+ 33 3.76 +/- 0.08 99.967% * 99.7143% (0.81 7.03 109.59) = 100.000% kept HN GLY 72 - QG LYS+ 33 16.75 +/- 0.47 0.013% * 0.2066% (0.59 0.02 0.02) = 0.000% HN VAL 73 - QG LYS+ 33 15.60 +/- 0.45 0.020% * 0.0791% (0.23 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.776, support = 1.67, residual support = 4.03: HN GLU- 36 - QG LYS+ 33 5.20 +/- 0.10 55.816% * 94.5297% (0.81 1.73 4.18) = 96.446% kept HN LEU 37 - QG LYS+ 33 5.47 +/- 0.18 41.532% * 4.6283% (0.30 0.22 0.02) = 3.514% HN SER 45 - QG LYS+ 33 9.01 +/- 0.94 2.653% * 0.8421% (0.62 0.02 0.02) = 0.041% Distance limit 4.83 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 1730 (7.72, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.642, support = 9.84, residual support = 238.7: HN LYS+ 34 - HD3 LYS+ 34 2.75 +/- 0.36 94.959% * 99.1747% (0.64 9.84 238.74) = 99.989% kept HN LYS+ 34 - HD3 LYS+ 33 5.98 +/- 0.87 4.995% * 0.2089% (0.66 0.02 16.17) = 0.011% HN THR 42 - HD3 LYS+ 33 10.94 +/- 0.52 0.029% * 0.2496% (0.79 0.02 0.02) = 0.000% HN THR 42 - HD3 LYS+ 34 12.32 +/- 0.33 0.013% * 0.2409% (0.77 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 34 15.47 +/- 0.63 0.003% * 0.0618% (0.20 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 33 18.72 +/- 0.78 0.001% * 0.0641% (0.20 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1731 (6.50, 1.62, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 5.72, residual support = 59.0: T QE TYR 22 - HD3 LYS+ 34 4.44 +/- 0.31 97.585% * 99.6389% (0.88 5.72 58.96) = 99.991% kept T QE TYR 22 - HD3 LYS+ 33 8.91 +/- 1.11 2.415% * 0.3611% (0.91 0.02 0.02) = 0.009% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1732 (3.89, 1.62, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.883, support = 3.86, residual support = 68.0: HA LYS+ 33 - HD3 LYS+ 33 3.93 +/- 0.24 60.924% * 42.1154% (0.90 3.32 109.59) = 55.509% kept HA LYS+ 33 - HD3 LYS+ 34 4.33 +/- 0.47 37.186% * 55.2975% (0.87 4.52 16.17) = 44.486% kept HB3 SER 27 - HD3 LYS+ 34 8.51 +/- 0.79 0.637% * 0.1026% (0.36 0.02 0.02) = 0.001% HA VAL 38 - HD3 LYS+ 34 10.21 +/- 0.53 0.227% * 0.2361% (0.84 0.02 0.02) = 0.001% HB3 SER 27 - HD3 LYS+ 33 9.41 +/- 0.70 0.402% * 0.1063% (0.38 0.02 0.02) = 0.001% HA VAL 38 - HD3 LYS+ 33 12.07 +/- 0.97 0.084% * 0.2446% (0.87 0.02 0.02) = 0.000% HA LEU 68 - HD3 LYS+ 34 12.91 +/- 0.74 0.050% * 0.1907% (0.68 0.02 0.02) = 0.000% QB SER 95 - HD3 LYS+ 33 11.60 +/- 1.00 0.114% * 0.0798% (0.28 0.02 0.02) = 0.000% HB3 SER 45 - HD3 LYS+ 33 13.34 +/- 0.84 0.042% * 0.1976% (0.70 0.02 0.02) = 0.000% QB SER 95 - HD3 LYS+ 34 12.10 +/- 0.99 0.077% * 0.0770% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HD3 LYS+ 34 12.43 +/- 0.33 0.063% * 0.0937% (0.33 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 34 14.24 +/- 0.76 0.028% * 0.1614% (0.57 0.02 0.02) = 0.000% HB3 SER 45 - HD3 LYS+ 34 14.98 +/- 0.68 0.020% * 0.1907% (0.68 0.02 0.02) = 0.000% HA VAL 39 - HD3 LYS+ 33 13.66 +/- 0.62 0.036% * 0.0971% (0.34 0.02 0.02) = 0.000% HB THR 41 - HD3 LYS+ 33 13.16 +/- 0.40 0.043% * 0.0798% (0.28 0.02 0.02) = 0.000% HA LEU 68 - HD3 LYS+ 33 15.87 +/- 0.73 0.016% * 0.1976% (0.70 0.02 0.02) = 0.000% HB THR 41 - HD3 LYS+ 34 13.60 +/- 0.26 0.035% * 0.0770% (0.27 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 33 16.42 +/- 0.78 0.013% * 0.1673% (0.59 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 33 28.44 +/- 6.22 0.002% * 0.1464% (0.52 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 34 30.80 +/- 7.36 0.001% * 0.1413% (0.50 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1733 (4.12, 1.62, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.882, support = 8.08, residual support = 238.7: T HA LYS+ 34 - HD3 LYS+ 34 3.22 +/- 0.42 95.570% * 98.6316% (0.88 8.08 238.74) = 99.988% kept T HA LYS+ 34 - HD3 LYS+ 33 6.21 +/- 1.10 4.421% * 0.2529% (0.91 0.02 16.17) = 0.012% HA1 GLY 72 - HD3 LYS+ 34 18.69 +/- 0.66 0.003% * 0.1006% (0.36 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 23.49 +/- 5.83 0.003% * 0.0865% (0.31 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 26.29 +/- 6.74 0.002% * 0.0834% (0.30 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 21.70 +/- 0.73 0.001% * 0.1042% (0.38 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 58.07 +/-13.02 0.000% * 0.2194% (0.79 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 57.36 +/-10.85 0.000% * 0.2273% (0.82 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 47.88 +/-10.44 0.000% * 0.0610% (0.22 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 46.80 +/- 8.45 0.000% * 0.0632% (0.23 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 60.65 +/-13.62 0.000% * 0.0834% (0.30 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 60.00 +/-11.50 0.000% * 0.0865% (0.31 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 5.26, residual support = 16.2: HA LYS+ 34 - QG LYS+ 33 3.87 +/- 0.75 99.937% * 99.1539% (0.81 5.26 16.17) = 100.000% kept HA THR 106 - QG LYS+ 33 21.71 +/- 5.57 0.049% * 0.1289% (0.28 0.02 0.02) = 0.000% HA1 GLY 72 - QG LYS+ 33 18.33 +/- 0.43 0.014% * 0.1553% (0.33 0.02 0.02) = 0.000% HA LYS+ 119 - QG LYS+ 33 51.24 +/-10.40 0.000% * 0.3388% (0.73 0.02 0.02) = 0.000% HA ARG+ 115 - QG LYS+ 33 41.95 +/- 8.17 0.000% * 0.0942% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - QG LYS+ 33 53.57 +/-10.95 0.000% * 0.1289% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 4.93, residual support = 109.6: HA LYS+ 33 - HD2 LYS+ 33 2.89 +/- 0.82 89.469% * 97.4622% (0.90 4.93 109.59) = 99.990% kept HA LYS+ 33 - HD2 LYS+ 34 4.81 +/- 0.52 9.286% * 0.0782% (0.18 0.02 16.17) = 0.008% HB3 SER 27 - HD2 LYS+ 33 9.30 +/- 1.35 0.618% * 0.1658% (0.38 0.02 0.02) = 0.001% T HA VAL 38 - HD2 LYS+ 33 11.12 +/- 1.42 0.052% * 0.3815% (0.87 0.02 0.02) = 0.000% QB SER 95 - HD2 LYS+ 33 11.24 +/- 1.40 0.124% * 0.1245% (0.28 0.02 0.02) = 0.000% T HA VAL 38 - HD2 LYS+ 34 9.24 +/- 0.43 0.157% * 0.0755% (0.17 0.02 0.02) = 0.000% T HB3 SER 45 - HD2 LYS+ 33 12.44 +/- 1.10 0.022% * 0.3082% (0.70 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 33 15.41 +/- 0.93 0.012% * 0.3082% (0.70 0.02 0.02) = 0.000% HB3 SER 27 - HD2 LYS+ 34 9.96 +/- 0.36 0.113% * 0.0328% (0.07 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 33 12.51 +/- 1.21 0.020% * 0.1514% (0.34 0.02 0.02) = 0.000% T HB THR 41 - HD2 LYS+ 33 12.07 +/- 1.11 0.021% * 0.1245% (0.28 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 33 16.37 +/- 1.26 0.010% * 0.2609% (0.59 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 34 11.90 +/- 0.47 0.033% * 0.0300% (0.07 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 34 14.01 +/- 0.27 0.014% * 0.0610% (0.14 0.02 0.02) = 0.000% QB SER 95 - HD2 LYS+ 34 13.33 +/- 0.71 0.018% * 0.0246% (0.06 0.02 0.02) = 0.000% T HB3 SER 45 - HD2 LYS+ 34 15.40 +/- 0.80 0.007% * 0.0610% (0.14 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 34 15.44 +/- 0.30 0.008% * 0.0516% (0.12 0.02 0.02) = 0.000% T HB THR 41 - HD2 LYS+ 34 13.44 +/- 0.52 0.016% * 0.0246% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 33 29.05 +/- 6.13 0.000% * 0.2283% (0.52 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 34 30.43 +/- 7.88 0.001% * 0.0452% (0.10 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 1 structures by 0.02 A, kept. Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 6.18, residual support = 102.1: HN LYS+ 33 - HD2 LYS+ 33 4.48 +/- 0.35 60.861% * 87.7691% (0.91 6.34 109.59) = 91.993% kept HN LYS+ 33 - HD2 LYS+ 34 4.89 +/- 0.46 39.079% * 11.8972% (0.18 4.34 16.17) = 8.007% kept HN GLY 72 - HD2 LYS+ 33 19.38 +/- 0.92 0.009% * 0.2014% (0.66 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 33 18.13 +/- 0.84 0.013% * 0.0771% (0.25 0.02 0.02) = 0.000% HN GLY 72 - HD2 LYS+ 34 18.02 +/- 0.25 0.014% * 0.0399% (0.13 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 34 16.42 +/- 0.24 0.024% * 0.0153% (0.05 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 4.4, residual support = 11.3: HN GLU- 36 - HA LYS+ 34 4.14 +/- 0.10 43.649% * 96.0960% (0.79 4.62 11.87) = 95.331% kept HN LEU 37 - HA LYS+ 34 3.97 +/- 0.13 56.249% * 3.6517% (0.18 0.77 0.02) = 4.668% HN SER 45 - HA LYS+ 34 11.41 +/- 0.34 0.102% * 0.2524% (0.48 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 18 structures by 0.23 A, kept and volume modified. Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 10.0, residual support = 238.7: O HN LYS+ 34 - HA LYS+ 34 2.91 +/- 0.01 99.964% * 99.6300% (0.59 10.00 238.74) = 100.000% kept HN THR 42 - HA LYS+ 34 11.08 +/- 0.20 0.033% * 0.2843% (0.85 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 34 16.90 +/- 0.21 0.003% * 0.0856% (0.25 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1740 (8.06, 4.12, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 9.71, residual support = 99.2: O HN LEU 35 - HA LYS+ 34 3.54 +/- 0.02 99.429% * 99.2348% (0.91 9.71 99.20) = 99.999% kept HN ASP- 30 - HA LYS+ 34 8.87 +/- 0.07 0.400% * 0.1498% (0.66 0.02 3.97) = 0.001% HN ASP- 44 - HA LYS+ 34 10.39 +/- 0.51 0.162% * 0.0408% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 34 18.65 +/- 0.72 0.005% * 0.2063% (0.92 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 34 19.92 +/- 1.26 0.003% * 0.1004% (0.45 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 34 24.24 +/- 0.32 0.001% * 0.0774% (0.34 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 34 43.85 +/-10.97 0.000% * 0.1904% (0.85 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1741 (2.12, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 7.76, residual support = 238.7: O T HB2 LYS+ 34 - HA LYS+ 34 2.99 +/- 0.01 99.979% * 99.8771% (0.91 7.76 238.74) = 100.000% kept HB2 LEU 28 - HA LYS+ 34 12.26 +/- 0.18 0.021% * 0.0718% (0.25 0.02 0.02) = 0.000% HG3 GLN 56 - HA LYS+ 34 25.86 +/- 0.63 0.000% * 0.0511% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1742 (2.01, 4.12, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.914, support = 7.02, residual support = 238.7: O T HB3 LYS+ 34 - HA LYS+ 34 2.31 +/- 0.07 99.901% * 97.7635% (0.91 7.02 238.74) = 100.000% kept HG3 MET 46 - HA LYS+ 34 9.13 +/- 0.38 0.029% * 0.2786% (0.91 0.02 0.02) = 0.000% HB ILE 9 - HA LYS+ 34 9.66 +/- 0.35 0.020% * 0.2641% (0.87 0.02 0.02) = 0.000% QB MET 18 - HA LYS+ 34 9.55 +/- 0.19 0.021% * 0.1252% (0.41 0.02 0.02) = 0.000% HB3 MET 26 - HA LYS+ 34 10.50 +/- 0.27 0.012% * 0.1693% (0.56 0.02 0.02) = 0.000% HB ILE 79 - HA LYS+ 34 10.73 +/- 0.24 0.010% * 0.1693% (0.56 0.02 0.02) = 0.000% HB2 GLU- 19 - HA LYS+ 34 13.31 +/- 0.20 0.003% * 0.2027% (0.66 0.02 0.02) = 0.000% QB LYS+ 99 - HA LYS+ 34 16.56 +/- 2.90 0.001% * 0.1693% (0.56 0.02 0.02) = 0.000% HG3 GLU- 60 - HA LYS+ 34 16.33 +/- 0.66 0.001% * 0.2577% (0.85 0.02 0.02) = 0.000% QG MET 102 - HA LYS+ 34 19.87 +/- 4.44 0.001% * 0.2422% (0.79 0.02 0.02) = 0.000% T QG MET 96 - HA LYS+ 34 16.40 +/- 1.61 0.001% * 0.0696% (0.23 0.02 0.02) = 0.000% HB VAL 97 - HA LYS+ 34 17.65 +/- 2.68 0.001% * 0.0862% (0.28 0.02 0.02) = 0.000% HG2 PRO 17 - HA LYS+ 34 17.96 +/- 0.25 0.000% * 0.0553% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HA LYS+ 34 44.55 +/-11.00 0.000% * 0.1469% (0.48 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1743 (1.63, 4.12, 58.69 ppm): 13 chemical-shift based assignments, quality = 0.856, support = 8.1, residual support = 238.7: HD3 LYS+ 34 - HA LYS+ 34 3.22 +/- 0.42 69.442% * 48.2624% (0.85 8.08 238.74) = 70.457% kept O HG2 LYS+ 34 - HA LYS+ 34 3.82 +/- 0.06 27.635% * 50.8399% (0.88 8.14 238.74) = 29.536% kept HD3 LYS+ 33 - HA LYS+ 34 6.21 +/- 1.10 2.826% * 0.1036% (0.73 0.02 16.17) = 0.006% HB2 LEU 7 - HA LYS+ 34 11.02 +/- 0.18 0.047% * 0.0732% (0.52 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LYS+ 34 14.24 +/- 0.38 0.010% * 0.1291% (0.91 0.02 0.02) = 0.000% HG LEU 7 - HA LYS+ 34 12.57 +/- 0.27 0.022% * 0.0486% (0.34 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 34 14.78 +/- 0.24 0.008% * 0.0989% (0.70 0.02 0.02) = 0.000% QD LYS+ 92 - HA LYS+ 34 19.37 +/- 1.26 0.002% * 0.1224% (0.87 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 34 17.43 +/- 3.21 0.006% * 0.0288% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 34 19.01 +/- 0.26 0.002% * 0.0257% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - HA LYS+ 34 53.24 +/-12.37 0.000% * 0.1081% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - HA LYS+ 34 56.26 +/-12.83 0.000% * 0.1194% (0.85 0.02 0.02) = 0.000% QB LYS+ 118 - HA LYS+ 34 49.36 +/-11.16 0.000% * 0.0399% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1744 (1.75, 4.12, 58.69 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 7.12, residual support = 238.7: T HD2 LYS+ 34 - HA LYS+ 34 2.19 +/- 0.45 90.217% * 98.5962% (0.92 7.12 238.74) = 99.991% kept HB2 LEU 37 - HA LYS+ 34 5.00 +/- 0.58 1.597% * 0.2619% (0.87 0.02 0.02) = 0.005% T HD2 LYS+ 33 - HA LYS+ 34 5.55 +/- 1.23 4.485% * 0.0548% (0.18 0.02 16.17) = 0.003% HG LEU 37 - HA LYS+ 34 4.08 +/- 0.46 3.695% * 0.0427% (0.14 0.02 0.02) = 0.002% QD1 LEU 71 - HA LYS+ 34 11.74 +/- 0.22 0.004% * 0.2312% (0.76 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 34 14.98 +/- 0.23 0.001% * 0.2483% (0.82 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 34 16.14 +/- 0.27 0.001% * 0.2762% (0.91 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 34 14.50 +/- 0.22 0.001% * 0.0485% (0.16 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 34 28.68 +/- 8.35 0.000% * 0.2401% (0.79 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1745 (3.04, 1.63, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 5.91, residual support = 238.7: O HE2 LYS+ 34 - HG2 LYS+ 34 2.72 +/- 0.26 99.996% * 98.9207% (0.39 5.91 238.74) = 100.000% kept HD2 ARG+ 47 - HG2 LYS+ 34 17.51 +/- 0.98 0.002% * 0.1477% (0.17 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 LYS+ 34 29.98 +/- 7.54 0.000% * 0.5705% (0.67 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG2 LYS+ 34 20.24 +/- 0.73 0.001% * 0.2304% (0.27 0.02 0.02) = 0.000% HB2 PHE 91 - HG2 LYS+ 34 19.33 +/- 1.08 0.001% * 0.1307% (0.15 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1746 (4.11, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 8.14, residual support = 238.7: O T HA LYS+ 34 - HG2 LYS+ 34 3.82 +/- 0.06 99.986% * 99.4592% (0.86 8.14 238.74) = 100.000% kept HA1 GLY 72 - HG2 LYS+ 34 17.46 +/- 0.45 0.011% * 0.0693% (0.24 0.02 0.02) = 0.000% HA THR 106 - HG2 LYS+ 34 28.10 +/- 7.17 0.003% * 0.1213% (0.43 0.02 0.02) = 0.000% HA LYS+ 119 - HG2 LYS+ 34 58.59 +/-14.38 0.000% * 0.1904% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HG2 LYS+ 34 61.15 +/-14.97 0.000% * 0.1213% (0.43 0.02 0.02) = 0.000% HA ARG+ 115 - HG2 LYS+ 34 48.60 +/-11.66 0.000% * 0.0384% (0.14 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.5, residual support = 238.7: O HE2 LYS+ 34 - HG3 LYS+ 34 3.66 +/- 0.50 99.956% * 98.9452% (0.60 5.50 238.74) = 100.000% kept T HD2 ARG+ 47 - HG3 LYS+ 34 16.06 +/- 1.12 0.020% * 0.1965% (0.33 0.02 0.02) = 0.000% HB2 PHE 91 - HG3 LYS+ 34 17.77 +/- 1.17 0.011% * 0.1786% (0.30 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 LYS+ 34 29.89 +/- 7.20 0.002% * 0.4953% (0.83 0.02 0.02) = 0.000% HB2 ASN 12 - HG3 LYS+ 34 18.83 +/- 0.48 0.007% * 0.1036% (0.17 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 LYS+ 34 19.66 +/- 0.94 0.005% * 0.0808% (0.14 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.11, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 7.52, residual support = 238.7: O HA LYS+ 34 - HG3 LYS+ 34 3.47 +/- 0.30 99.990% * 99.4146% (0.86 7.52 238.74) = 100.000% kept HA1 GLY 72 - HG3 LYS+ 34 17.08 +/- 0.86 0.008% * 0.0750% (0.24 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 34 27.90 +/- 6.87 0.002% * 0.1313% (0.43 0.02 0.02) = 0.000% HA LYS+ 119 - HG3 LYS+ 34 58.97 +/-13.75 0.000% * 0.2061% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HG3 LYS+ 34 61.54 +/-14.40 0.000% * 0.1313% (0.43 0.02 0.02) = 0.000% HA ARG+ 115 - HG3 LYS+ 34 48.97 +/-11.07 0.000% * 0.0416% (0.14 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.12, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 5.62, residual support = 238.7: O HB2 LYS+ 34 - HG2 LYS+ 34 2.54 +/- 0.05 99.983% * 99.8306% (0.88 5.62 238.74) = 100.000% kept HB2 LEU 28 - HG2 LYS+ 34 10.84 +/- 0.34 0.017% * 0.0990% (0.24 0.02 0.02) = 0.000% HG3 GLN 56 - HG2 LYS+ 34 24.55 +/- 0.72 0.000% * 0.0704% (0.17 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.99, 1.63, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 4.89, residual support = 238.7: O HB3 LYS+ 34 - HG2 LYS+ 34 2.42 +/- 0.05 98.949% * 95.7415% (0.46 4.89 238.74) = 99.996% kept HB2 LYS+ 33 - HG2 LYS+ 34 6.05 +/- 0.74 0.621% * 0.2792% (0.33 0.02 16.17) = 0.002% HB3 MET 26 - HG2 LYS+ 34 6.96 +/- 0.41 0.188% * 0.7293% (0.86 0.02 0.02) = 0.001% HG3 PRO 23 - HG2 LYS+ 34 7.54 +/- 0.31 0.112% * 0.1472% (0.17 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 LYS+ 34 7.74 +/- 0.08 0.094% * 0.1472% (0.17 0.02 11.87) = 0.000% HB ILE 9 - HG2 LYS+ 34 10.29 +/- 0.37 0.017% * 0.5111% (0.60 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 LYS+ 34 12.28 +/- 0.28 0.006% * 0.6868% (0.81 0.02 0.02) = 0.000% HG3 MET 46 - HG2 LYS+ 34 11.38 +/- 0.44 0.010% * 0.3336% (0.39 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 LYS+ 34 18.09 +/- 0.35 0.001% * 0.6215% (0.74 0.02 0.02) = 0.000% QG MET 102 - HG2 LYS+ 34 20.97 +/- 4.18 0.001% * 0.5958% (0.70 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 LYS+ 34 16.17 +/- 0.73 0.001% * 0.2069% (0.24 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.99, 1.57, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 4.53, residual support = 238.7: O HB3 LYS+ 34 - HG3 LYS+ 34 3.02 +/- 0.11 89.878% * 95.4187% (0.46 4.53 238.74) = 99.963% kept HB2 LYS+ 33 - HG3 LYS+ 34 4.87 +/- 0.69 8.238% * 0.3004% (0.33 0.02 16.17) = 0.029% HB3 MET 26 - HG3 LYS+ 34 7.23 +/- 0.64 0.554% * 0.7846% (0.86 0.02 0.02) = 0.005% HB3 GLU- 36 - HG3 LYS+ 34 6.47 +/- 0.14 0.948% * 0.1584% (0.17 0.02 11.87) = 0.002% HG3 PRO 23 - HG3 LYS+ 34 8.31 +/- 0.43 0.223% * 0.1584% (0.17 0.02 0.02) = 0.000% HB ILE 9 - HG3 LYS+ 34 10.29 +/- 0.37 0.060% * 0.5498% (0.60 0.02 0.02) = 0.000% HG3 MET 46 - HG3 LYS+ 34 9.95 +/- 0.50 0.076% * 0.3589% (0.39 0.02 0.02) = 0.000% HB2 GLU- 19 - HG3 LYS+ 34 13.19 +/- 0.29 0.013% * 0.7389% (0.81 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 34 14.79 +/- 1.00 0.007% * 0.2225% (0.24 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 34 20.33 +/- 4.01 0.002% * 0.6409% (0.70 0.02 0.02) = 0.000% T HG2 PRO 17 - HG3 LYS+ 34 18.30 +/- 0.40 0.002% * 0.6686% (0.74 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1752 (2.12, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.94, residual support = 238.7: O HB2 LYS+ 34 - HG3 LYS+ 34 2.45 +/- 0.15 100.000% *100.0000% (0.79 4.94 238.74) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1753 (4.12, 2.12, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 7.76, residual support = 238.7: O T HA LYS+ 34 - HB2 LYS+ 34 2.99 +/- 0.01 99.997% * 99.4318% (0.96 7.76 238.74) = 100.000% kept HA1 GLY 72 - HB2 LYS+ 34 17.45 +/- 0.20 0.003% * 0.0962% (0.36 0.02 0.02) = 0.000% HA THR 106 - HB2 LYS+ 34 28.72 +/- 7.58 0.001% * 0.0962% (0.36 0.02 0.02) = 0.000% HA LYS+ 119 - HB2 LYS+ 34 59.07 +/-14.47 0.000% * 0.2224% (0.84 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LYS+ 34 49.11 +/-11.96 0.000% * 0.0571% (0.21 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 LYS+ 34 61.66 +/-15.05 0.000% * 0.0962% (0.36 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1754 (4.12, 2.01, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 7.02, residual support = 238.7: O T HA LYS+ 34 - HB3 LYS+ 34 2.31 +/- 0.07 99.998% * 99.2408% (0.91 7.02 238.74) = 100.000% kept HA1 GLY 72 - HB3 LYS+ 34 18.91 +/- 0.22 0.000% * 0.1693% (0.55 0.02 0.02) = 0.000% T HA LYS+ 34 - QG MET 96 16.40 +/- 1.61 0.001% * 0.0147% (0.05 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 34 27.90 +/- 7.87 0.000% * 0.0666% (0.21 0.02 0.02) = 0.000% HA1 GLY 72 - QG MET 96 18.23 +/- 1.10 0.000% * 0.0088% (0.03 0.02 0.02) = 0.000% HA LYS+ 119 - HB3 LYS+ 34 58.26 +/-14.55 0.000% * 0.2930% (0.95 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LYS+ 34 48.17 +/-12.14 0.000% * 0.1122% (0.36 0.02 0.02) = 0.000% HA THR 106 - QG MET 96 26.30 +/- 2.07 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 34 60.85 +/-15.07 0.000% * 0.0666% (0.21 0.02 0.02) = 0.000% HA LYS+ 119 - QG MET 96 56.96 +/- 8.25 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% HA ARG+ 115 - QG MET 96 48.18 +/- 5.64 0.000% * 0.0059% (0.02 0.02 0.02) = 0.000% HA LYS+ 120 - QG MET 96 59.16 +/- 9.32 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1757 (2.90, 1.72, 28.93 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 3.1, residual support = 109.6: O HE3 LYS+ 33 - HD2 LYS+ 33 2.63 +/- 0.35 94.574% * 96.0621% (0.88 3.10 109.59) = 99.991% kept HE3 LYS+ 33 - HD2 LYS+ 34 4.98 +/- 1.03 4.644% * 0.1226% (0.17 0.02 16.17) = 0.006% HB2 ASP- 30 - HD2 LYS+ 33 7.60 +/- 1.05 0.426% * 0.4662% (0.66 0.02 17.79) = 0.002% HB2 ASP- 30 - HD2 LYS+ 34 7.02 +/- 0.40 0.333% * 0.0923% (0.13 0.02 3.97) = 0.000% HB2 ASP- 63 - HD2 LYS+ 33 15.43 +/- 1.26 0.004% * 0.4662% (0.66 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 33 14.63 +/- 3.03 0.011% * 0.1601% (0.23 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 33 18.95 +/- 1.22 0.001% * 0.4662% (0.66 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 34 16.19 +/- 0.71 0.002% * 0.0923% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 33 22.96 +/- 0.96 0.000% * 0.6074% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 33 23.12 +/- 1.18 0.000% * 0.3894% (0.56 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 34 18.28 +/- 0.32 0.001% * 0.0923% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 34 20.09 +/- 0.51 0.001% * 0.1202% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 34 18.50 +/- 3.04 0.002% * 0.0317% (0.05 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 34 20.37 +/- 0.36 0.001% * 0.0771% (0.11 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 33 30.49 +/- 0.56 0.000% * 0.6294% (0.90 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 34 28.18 +/- 0.25 0.000% * 0.1245% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1758 (3.06, 1.75, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 4.74, residual support = 238.7: O HE2 LYS+ 34 - HD2 LYS+ 34 2.48 +/- 0.21 98.799% * 98.4864% (0.85 4.74 238.74) = 99.999% kept HE2 LYS+ 34 - HD2 LYS+ 33 6.49 +/- 0.98 1.196% * 0.0822% (0.17 0.02 16.17) = 0.001% HD2 ARG+ 47 - HD2 LYS+ 34 17.52 +/- 1.05 0.001% * 0.2911% (0.59 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 34 19.22 +/- 1.43 0.001% * 0.2729% (0.56 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 34 28.02 +/- 7.54 0.000% * 0.4460% (0.91 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 33 16.36 +/- 1.21 0.001% * 0.0576% (0.12 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 34 19.78 +/- 0.57 0.000% * 0.1850% (0.38 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 33 17.31 +/- 1.63 0.001% * 0.0540% (0.11 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 33 26.35 +/- 5.95 0.000% * 0.0883% (0.18 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 33 20.08 +/- 0.96 0.000% * 0.0366% (0.07 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1760 (3.07, 1.63, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.28, residual support = 238.7: O HE2 LYS+ 34 - HD3 LYS+ 34 2.99 +/- 0.10 96.958% * 97.1370% (0.90 5.28 238.74) = 99.989% kept HE2 LYS+ 34 - HD3 LYS+ 33 6.44 +/- 1.07 3.028% * 0.3553% (0.87 0.02 16.17) = 0.011% HD2 ARG+ 47 - HD3 LYS+ 34 16.94 +/- 1.06 0.003% * 0.3553% (0.87 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD3 LYS+ 33 17.51 +/- 1.07 0.003% * 0.3429% (0.84 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 33 18.31 +/- 1.58 0.002% * 0.3346% (0.82 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 34 18.44 +/- 1.36 0.002% * 0.3467% (0.85 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 34 19.90 +/- 0.35 0.001% * 0.2870% (0.70 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 33 25.71 +/- 6.02 0.001% * 0.2770% (0.68 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 33 21.33 +/- 0.53 0.001% * 0.2770% (0.68 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 34 28.31 +/- 7.03 0.001% * 0.2870% (0.70 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1761 (4.12, 1.75, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.916, support = 7.12, residual support = 238.7: T HA LYS+ 34 - HD2 LYS+ 34 2.19 +/- 0.45 95.260% * 99.2054% (0.92 7.12 238.74) = 99.997% kept T HA LYS+ 34 - HD2 LYS+ 33 5.55 +/- 1.23 4.739% * 0.0551% (0.18 0.02 16.17) = 0.003% HA1 GLY 72 - HD2 LYS+ 34 19.68 +/- 0.25 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 34 26.11 +/- 7.23 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA1 GLY 72 - HD2 LYS+ 33 21.06 +/- 0.84 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 33 24.11 +/- 5.80 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 34 57.63 +/-13.26 0.000% * 0.2416% (0.79 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 34 47.36 +/-10.87 0.000% * 0.0620% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 34 60.23 +/-13.81 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 33 57.69 +/-10.84 0.000% * 0.0478% (0.16 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 33 47.20 +/- 8.49 0.000% * 0.0123% (0.04 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 33 60.32 +/-11.52 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1762 (4.12, 1.63, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 8.08, residual support = 238.7: T HA LYS+ 34 - HD3 LYS+ 34 3.22 +/- 0.42 95.570% * 98.5654% (0.87 8.08 238.74) = 99.989% kept T HA LYS+ 34 - HD3 LYS+ 33 6.21 +/- 1.10 4.421% * 0.2354% (0.84 0.02 16.17) = 0.011% HA1 GLY 72 - HD3 LYS+ 34 18.69 +/- 0.66 0.003% * 0.1460% (0.52 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 23.49 +/- 5.83 0.003% * 0.0554% (0.20 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 21.70 +/- 0.73 0.001% * 0.1409% (0.50 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 26.29 +/- 6.74 0.002% * 0.0574% (0.20 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 58.07 +/-13.02 0.000% * 0.2527% (0.90 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 47.88 +/-10.44 0.000% * 0.0968% (0.34 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 57.36 +/-10.85 0.000% * 0.2439% (0.87 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 46.80 +/- 8.45 0.000% * 0.0934% (0.33 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 60.65 +/-13.62 0.000% * 0.0574% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 60.00 +/-11.50 0.000% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 9.02, residual support = 238.7: O HN LYS+ 34 - HB2 LYS+ 34 2.80 +/- 0.14 99.981% * 99.7012% (0.74 9.02 238.74) = 100.000% kept HN THR 42 - HB2 LYS+ 34 12.48 +/- 0.20 0.013% * 0.2416% (0.81 0.02 0.02) = 0.000% HN VAL 73 - HB2 LYS+ 34 14.26 +/- 0.20 0.006% * 0.0572% (0.19 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 7.56, residual support = 99.2: HN LEU 35 - HB2 LYS+ 34 3.14 +/- 0.10 99.626% * 98.9936% (0.93 7.56 99.20) = 100.000% kept HN ASP- 30 - HB2 LYS+ 34 8.16 +/- 0.25 0.330% * 0.1321% (0.47 0.02 3.97) = 0.000% HN ASP- 44 - HB2 LYS+ 34 11.72 +/- 0.42 0.039% * 0.1018% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HB2 LYS+ 34 18.42 +/- 0.64 0.003% * 0.2505% (0.89 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LYS+ 34 19.44 +/- 1.42 0.002% * 0.1970% (0.70 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LYS+ 34 21.46 +/- 0.37 0.001% * 0.0537% (0.19 0.02 0.02) = 0.000% HN VAL 114 - HB2 LYS+ 34 45.44 +/-11.53 0.000% * 0.2713% (0.96 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1765 (7.72, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 9.41, residual support = 238.7: HN LYS+ 34 - HG2 LYS+ 34 3.58 +/- 0.13 99.945% * 99.7136% (0.67 9.41 238.74) = 100.000% kept HN THR 42 - HG2 LYS+ 34 14.02 +/- 0.22 0.028% * 0.2315% (0.74 0.02 0.02) = 0.000% HN VAL 73 - HG2 LYS+ 34 14.11 +/- 0.46 0.027% * 0.0549% (0.17 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1766 (8.07, 1.63, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.672, support = 7.39, residual support = 99.2: HN LEU 35 - HG2 LYS+ 34 5.04 +/- 0.11 89.276% * 98.7530% (0.67 7.40 99.20) = 99.959% kept HN ASP- 30 - HG2 LYS+ 34 7.22 +/- 0.28 10.515% * 0.3425% (0.86 0.02 3.97) = 0.041% HN LEU 71 - HG2 LYS+ 34 14.64 +/- 0.47 0.150% * 0.0778% (0.20 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 34 19.99 +/- 0.67 0.024% * 0.2919% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 34 22.60 +/- 0.48 0.011% * 0.2537% (0.64 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 34 20.63 +/- 1.34 0.021% * 0.0692% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 34 44.91 +/-11.21 0.002% * 0.2119% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.813, support = 8.76, residual support = 238.7: HN LYS+ 34 - HG3 LYS+ 34 2.14 +/- 0.42 99.995% * 99.8402% (0.81 8.76 238.74) = 100.000% kept HN THR 42 - HG3 LYS+ 34 12.62 +/- 0.29 0.005% * 0.1598% (0.57 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.72, residual support = 59.0: QE TYR 22 - HG3 LYS+ 34 2.76 +/- 0.39 100.000% *100.0000% (0.79 5.72 58.96) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1769 (6.50, 1.63, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.72, residual support = 59.0: T QE TYR 22 - HG2 LYS+ 34 1.93 +/- 0.09 100.000% *100.0000% (0.79 5.72 58.96) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.50, 2.01, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 7.4, residual support = 59.0: T QE TYR 22 - HB3 LYS+ 34 2.86 +/- 0.16 99.995% * 99.9859% (0.86 7.40 58.96) = 100.000% kept T QE TYR 22 - QG MET 96 15.72 +/- 1.29 0.005% * 0.0141% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 8.3, residual support = 238.7: O HN LYS+ 34 - HB3 LYS+ 34 3.62 +/- 0.03 99.890% * 99.8101% (0.89 8.30 238.74) = 100.000% kept HN THR 42 - HB3 LYS+ 34 13.02 +/- 0.20 0.046% * 0.1685% (0.62 0.02 0.02) = 0.000% HN LYS+ 34 - QG MET 96 14.40 +/- 1.53 0.032% * 0.0125% (0.05 0.02 0.02) = 0.000% HN THR 42 - QG MET 96 14.98 +/- 2.11 0.032% * 0.0088% (0.03 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1772 (6.50, 2.12, 32.16 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.2, residual support = 59.0: QE TYR 22 - HB2 LYS+ 34 2.26 +/- 0.19 100.000% *100.0000% (0.96 5.20 58.96) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 5.72, residual support = 59.0: QE TYR 22 - HD2 LYS+ 34 4.41 +/- 0.11 97.459% * 99.9308% (0.82 5.72 58.96) = 99.998% kept QE TYR 22 - HD2 LYS+ 33 8.42 +/- 0.69 2.541% * 0.0692% (0.16 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.914, support = 8.3, residual support = 238.7: HN LYS+ 34 - HD2 LYS+ 34 3.16 +/- 0.44 91.262% * 99.8229% (0.91 8.30 238.74) = 99.995% kept HN LYS+ 34 - HD2 LYS+ 33 5.18 +/- 0.58 8.601% * 0.0476% (0.18 0.02 16.17) = 0.004% HN THR 42 - HD2 LYS+ 34 12.40 +/- 0.49 0.026% * 0.1081% (0.41 0.02 0.02) = 0.000% HN THR 42 - HD2 LYS+ 33 9.96 +/- 1.05 0.111% * 0.0214% (0.08 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 4.79, residual support = 59.0: QE TYR 22 - HE2 LYS+ 34 4.35 +/- 0.48 100.000% *100.0000% (0.92 4.79 58.96) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 6.61, residual support = 238.7: HA LYS+ 34 - HE2 LYS+ 34 4.07 +/- 0.11 99.983% * 99.3678% (0.89 6.61 238.74) = 100.000% kept HA THR 106 - HE2 LYS+ 34 26.40 +/- 7.22 0.009% * 0.1640% (0.48 0.02 0.02) = 0.000% HA1 GLY 72 - HE2 LYS+ 34 19.71 +/- 0.37 0.008% * 0.0777% (0.23 0.02 0.02) = 0.000% HA LYS+ 119 - HE2 LYS+ 34 57.38 +/-13.87 0.000% * 0.2264% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HE2 LYS+ 34 59.95 +/-14.40 0.000% * 0.1640% (0.48 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1777 (0.90, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.535, support = 3.52, residual support = 30.8: QG1 VAL 39 - HB3 LEU 35 3.38 +/- 0.52 70.998% * 40.3410% (0.43 3.69 28.86) = 64.060% kept QG2 VAL 38 - HB3 LEU 35 4.06 +/- 0.54 27.476% * 58.4740% (0.72 3.20 34.21) = 35.935% kept T QG2 THR 10 - HB3 LEU 35 8.43 +/- 0.50 0.311% * 0.3274% (0.65 0.02 3.17) = 0.002% QD1 LEU 37 - HB3 LEU 35 7.57 +/- 0.28 0.680% * 0.0595% (0.12 0.02 0.02) = 0.001% QG1 VAL 73 - HB3 LEU 35 9.64 +/- 0.26 0.168% * 0.2184% (0.43 0.02 0.02) = 0.001% QD1 LEU 7 - HB3 LEU 35 8.53 +/- 0.53 0.344% * 0.0962% (0.19 0.02 0.02) = 0.001% QG1 VAL 97 - HB3 LEU 35 14.52 +/- 2.12 0.022% * 0.2184% (0.43 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 35 40.98 +/- 9.36 0.000% * 0.2650% (0.52 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.117, support = 1.03, residual support = 2.67: QB ALA 81 - HB3 LEU 35 2.28 +/- 0.43 99.902% * 76.3284% (0.12 1.03 2.67) = 99.991% kept T QG2 THR 10 - HB3 LEU 35 8.43 +/- 0.50 0.050% * 9.5692% (0.76 0.02 3.17) = 0.006% QD2 LEU 71 - HB3 LEU 35 11.49 +/- 0.47 0.011% * 5.8489% (0.46 0.02 0.02) = 0.001% QG2 THR 62 - HB3 LEU 35 10.20 +/- 0.86 0.026% * 2.4046% (0.19 0.02 0.02) = 0.001% HB3 LEU 50 - HB3 LEU 35 11.49 +/- 0.26 0.010% * 5.8489% (0.46 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 3.75, residual support = 52.9: T HA LYS+ 32 - HB3 LEU 35 2.80 +/- 0.66 99.983% * 99.2302% (0.76 3.75 52.88) = 100.000% kept HD3 PRO 17 - HB3 LEU 35 15.14 +/- 0.65 0.010% * 0.4054% (0.58 0.02 0.02) = 0.000% HA ALA 24 - HB3 LEU 35 15.09 +/- 0.44 0.007% * 0.3644% (0.52 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 4.34, residual support = 52.9: T HA LYS+ 32 - HB2 LEU 35 2.92 +/- 0.95 99.967% * 99.6237% (0.83 4.34 52.88) = 100.000% kept T HD3 PRO 17 - HB2 LEU 35 15.01 +/- 0.92 0.022% * 0.2065% (0.37 0.02 0.02) = 0.000% HA ALA 24 - HB2 LEU 35 14.95 +/- 0.86 0.011% * 0.1698% (0.31 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1781 (1.35, 4.27, 55.46 ppm): 24 chemical-shift based assignments, quality = 0.441, support = 6.31, residual support = 242.4: O HB3 LEU 35 - HA LEU 35 2.83 +/- 0.19 95.223% * 93.6667% (0.44 6.31 242.46) = 99.991% kept HG2 LYS+ 20 - HA LEU 35 5.08 +/- 0.25 3.107% * 0.1144% (0.17 0.02 0.02) = 0.004% HB2 LYS+ 20 - HA LEU 35 6.66 +/- 0.24 0.592% * 0.4426% (0.66 0.02 0.02) = 0.003% HG LEU 28 - HA LEU 71 7.05 +/- 0.83 0.523% * 0.1252% (0.19 0.02 1.29) = 0.001% HB3 LEU 28 - HA LEU 71 8.66 +/- 0.76 0.156% * 0.3915% (0.58 0.02 1.29) = 0.001% HB3 LYS+ 58 - HA LEU 71 9.05 +/- 0.28 0.097% * 0.2602% (0.39 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 35 10.17 +/- 0.39 0.046% * 0.3505% (0.52 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 35 11.00 +/- 0.57 0.031% * 0.4426% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 35 9.11 +/- 0.30 0.093% * 0.1297% (0.19 0.02 3.17) = 0.000% HG3 LYS+ 58 - HA LEU 71 9.85 +/- 0.48 0.058% * 0.1252% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 35 12.47 +/- 0.28 0.014% * 0.4338% (0.65 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 71 12.40 +/- 0.18 0.014% * 0.3100% (0.46 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 35 11.68 +/- 0.83 0.022% * 0.1416% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 71 14.63 +/- 0.83 0.006% * 0.3837% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 71 16.81 +/- 0.26 0.002% * 0.3915% (0.58 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 71 15.86 +/- 0.46 0.003% * 0.2624% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 35 16.24 +/- 0.36 0.003% * 0.2942% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 15.32 +/- 0.36 0.004% * 0.1147% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 35 17.15 +/- 0.37 0.002% * 0.1416% (0.21 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 35 31.37 +/- 9.43 0.000% * 0.4338% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 71 18.15 +/- 0.26 0.001% * 0.1012% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 71 39.75 +/- 6.02 0.000% * 0.3837% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 35 57.22 +/-13.53 0.000% * 0.2967% (0.44 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 71 63.33 +/-15.11 0.000% * 0.2624% (0.39 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1782 (1.80, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.28, support = 6.08, residual support = 242.5: O T HB2 LEU 35 - HA LEU 35 2.74 +/- 0.24 70.580% * 50.9043% (0.28 6.20 242.46) = 73.189% kept O T HG LEU 35 - HA LEU 35 3.27 +/- 0.41 27.838% * 47.2720% (0.28 5.76 242.46) = 26.807% kept HB3 LYS+ 66 - HA LEU 71 5.92 +/- 0.08 0.762% * 0.1205% (0.21 0.02 50.63) = 0.002% HB3 MET 46 - HA LEU 35 7.51 +/- 0.32 0.196% * 0.2422% (0.41 0.02 0.02) = 0.001% HD2 LYS+ 20 - HA LEU 35 7.38 +/- 0.36 0.228% * 0.1232% (0.21 0.02 0.02) = 0.001% HB2 LEU 61 - HA LEU 71 6.81 +/- 0.31 0.369% * 0.0618% (0.11 0.02 0.29) = 0.000% QB GLU- 3 - HA LEU 71 12.22 +/- 0.19 0.010% * 0.2142% (0.37 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 35 12.92 +/- 0.34 0.007% * 0.0699% (0.12 0.02 0.02) = 0.000% T HG LEU 35 - HA LEU 71 14.93 +/- 0.72 0.003% * 0.1452% (0.25 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 71 16.36 +/- 0.41 0.002% * 0.2142% (0.37 0.02 0.02) = 0.000% T HB2 LEU 35 - HA LEU 71 15.86 +/- 0.81 0.003% * 0.1452% (0.25 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 35 18.22 +/- 0.26 0.001% * 0.2422% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 71 18.63 +/- 0.37 0.001% * 0.1090% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LEU 35 19.67 +/- 0.28 0.001% * 0.1362% (0.23 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1783 (1.09, 1.82, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.158, support = 4.71, residual support = 134.6: O T HG3 LYS+ 32 - HG2 LYS+ 32 1.75 +/- 0.00 85.254% * 42.5119% (0.13 5.15 162.82) = 82.375% kept QB ALA 81 - HG LEU 35 2.80 +/- 0.76 14.502% * 53.4597% (0.31 2.64 2.67) = 17.621% kept QG2 THR 11 - HG LEU 35 5.38 +/- 0.74 0.154% * 0.8246% (0.63 0.02 0.02) = 0.003% T HG3 LYS+ 32 - HG LEU 35 7.33 +/- 0.58 0.019% * 1.0206% (0.78 0.02 52.88) = 0.000% HG3 LYS+ 20 - HG LEU 35 7.13 +/- 0.59 0.022% * 0.6980% (0.53 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 35 7.98 +/- 0.76 0.011% * 1.0102% (0.77 0.02 3.17) = 0.000% QB ALA 81 - HG2 LYS+ 32 6.50 +/- 0.32 0.035% * 0.0655% (0.05 0.02 0.02) = 0.000% QG2 THR 11 - HG2 LYS+ 32 10.42 +/- 0.32 0.002% * 0.1333% (0.10 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 12.66 +/- 0.52 0.001% * 0.1634% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 32 13.10 +/- 0.23 0.000% * 0.1129% (0.09 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1784 (3.61, 0.60, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.02, residual support = 52.9: T HA LYS+ 32 - QD1 LEU 35 2.81 +/- 0.43 99.921% * 99.5191% (1.00 6.02 52.88) = 100.000% kept T HA ALA 24 - QD1 LEU 35 10.35 +/- 0.34 0.060% * 0.2276% (0.69 0.02 0.02) = 0.000% HD3 PRO 17 - QD1 LEU 35 12.27 +/- 0.45 0.019% * 0.2533% (0.76 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1785 (3.83, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 1.31, residual support = 13.9: HA LEU 31 - QD1 LEU 35 3.84 +/- 0.56 98.911% * 92.3713% (0.65 1.31 13.87) = 99.976% kept HA1 GLY 64 - QD1 LEU 35 8.94 +/- 0.32 0.928% * 2.0972% (0.97 0.02 0.02) = 0.021% HD2 PRO 17 - QD1 LEU 35 12.31 +/- 0.35 0.130% * 1.6607% (0.76 0.02 0.02) = 0.002% QB SER 103 - QD1 LEU 35 18.53 +/- 3.83 0.030% * 1.8151% (0.84 0.02 0.02) = 0.001% QB SER 113 - QD1 LEU 35 34.42 +/- 8.23 0.001% * 2.0556% (0.95 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1786 (3.61, 0.74, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.55, residual support = 52.9: HA LYS+ 32 - QD2 LEU 35 4.63 +/- 0.23 84.640% * 99.0770% (1.00 3.55 52.88) = 99.989% kept HD3 PRO 17 - QG2 THR 10 6.41 +/- 0.45 13.561% * 0.0347% (0.06 0.02 0.02) = 0.006% HD3 PRO 17 - QD2 LEU 35 10.51 +/- 0.37 0.663% * 0.4276% (0.76 0.02 0.02) = 0.003% HA ALA 24 - QD2 LEU 35 11.93 +/- 0.30 0.294% * 0.3843% (0.69 0.02 0.02) = 0.001% T HA LYS+ 32 - QG2 THR 10 10.14 +/- 0.31 0.790% * 0.0453% (0.08 0.02 0.02) = 0.000% T HA ALA 24 - QG2 THR 10 15.95 +/- 0.27 0.052% * 0.0312% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.03, 0.74, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.317, support = 2.88, residual support = 58.4: HB3 LYS+ 34 - QD2 LEU 35 4.98 +/- 0.71 10.722% * 79.8709% (0.38 4.33 99.20) = 57.571% kept T HB ILE 9 - QD2 LEU 35 3.52 +/- 0.09 51.159% * 11.7275% (0.25 0.96 3.26) = 40.331% kept T HB ILE 79 - QD2 LEU 35 4.33 +/- 0.40 17.023% * 0.9289% (0.95 0.02 0.02) = 1.063% QB MET 18 - QD2 LEU 35 4.34 +/- 0.12 14.746% * 0.9798% (1.00 0.02 0.02) = 0.971% HG3 MET 46 - QD2 LEU 35 6.66 +/- 0.29 1.156% * 0.4403% (0.45 0.02 0.02) = 0.034% T QB MET 18 - QG2 THR 10 6.12 +/- 0.17 1.853% * 0.0795% (0.08 0.02 1.65) = 0.010% T HB ILE 79 - QG2 THR 10 6.75 +/- 0.33 1.059% * 0.0753% (0.08 0.02 18.16) = 0.005% HG3 GLN 49 - QD2 LEU 35 10.24 +/- 0.67 0.092% * 0.7863% (0.80 0.02 0.02) = 0.005% HG3 GLU- 60 - QD2 LEU 35 10.86 +/- 0.73 0.065% * 0.6353% (0.65 0.02 0.02) = 0.003% HG3 GLN 49 - QG2 THR 10 7.42 +/- 0.51 0.646% * 0.0638% (0.06 0.02 0.02) = 0.003% T HB ILE 9 - QG2 THR 10 6.52 +/- 0.06 1.253% * 0.0199% (0.02 0.02 48.00) = 0.002% QG MET 96 - QD2 LEU 35 15.36 +/- 1.28 0.008% * 0.9289% (0.95 0.02 0.02) = 0.001% QB LYS+ 99 - QD2 LEU 35 16.29 +/- 2.24 0.007% * 0.9289% (0.95 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 35 16.47 +/- 2.21 0.007% * 0.9625% (0.98 0.02 0.02) = 0.000% T HG3 GLU- 60 - QG2 THR 10 10.55 +/- 0.53 0.073% * 0.0515% (0.05 0.02 0.02) = 0.000% HG3 MET 46 - QG2 THR 10 10.08 +/- 0.43 0.095% * 0.0357% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 THR 10 12.56 +/- 0.40 0.025% * 0.0299% (0.03 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 35 19.92 +/- 3.68 0.003% * 0.1720% (0.18 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 35 40.13 +/-10.46 0.000% * 0.9625% (0.98 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 10 18.96 +/- 1.21 0.002% * 0.0753% (0.08 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 THR 10 20.52 +/- 2.29 0.002% * 0.0753% (0.08 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 10 20.44 +/- 1.92 0.002% * 0.0781% (0.08 0.02 0.02) = 0.000% QG MET 102 - QG2 THR 10 24.77 +/- 3.96 0.001% * 0.0139% (0.01 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 10 45.08 +/-11.38 0.000% * 0.0781% (0.08 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1788 (8.06, 0.60, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 9.13, residual support = 242.5: HN LEU 35 - QD1 LEU 35 2.88 +/- 0.59 99.206% * 99.1877% (1.00 9.13 242.46) = 99.999% kept HN ASP- 30 - QD1 LEU 35 7.21 +/- 0.26 0.577% * 0.1321% (0.61 0.02 0.22) = 0.001% HN ASP- 44 - QD1 LEU 35 9.42 +/- 0.43 0.146% * 0.0606% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QD1 LEU 35 12.58 +/- 1.12 0.038% * 0.2135% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - QD1 LEU 35 13.47 +/- 1.46 0.024% * 0.1321% (0.61 0.02 0.02) = 0.000% HN ASP- 54 - QD1 LEU 35 15.18 +/- 0.58 0.009% * 0.0606% (0.28 0.02 0.02) = 0.000% HN VAL 114 - QD1 LEU 35 40.09 +/- 9.56 0.000% * 0.2135% (0.98 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1789 (7.75, 0.60, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.9, residual support = 99.2: HN LYS+ 34 - QD1 LEU 35 3.95 +/- 0.70 100.000% *100.0000% (0.73 7.90 99.20) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.645, support = 8.52, residual support = 242.5: O HN LEU 35 - HA LEU 35 2.88 +/- 0.01 99.880% * 98.1233% (0.65 8.52 242.46) = 100.000% kept HN ASP- 30 - HA LEU 35 10.66 +/- 0.12 0.039% * 0.2033% (0.57 0.02 0.22) = 0.000% HN ASP- 30 - HA LEU 71 11.57 +/- 0.32 0.024% * 0.1798% (0.50 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 35 10.79 +/- 0.32 0.037% * 0.0329% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 15.97 +/- 0.67 0.004% * 0.2385% (0.67 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 16.01 +/- 0.30 0.003% * 0.2036% (0.57 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 71 16.33 +/- 1.71 0.004% * 0.0808% (0.23 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 18.44 +/- 0.60 0.001% * 0.2110% (0.59 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 16.59 +/- 0.30 0.003% * 0.1048% (0.29 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 35 17.77 +/- 1.32 0.002% * 0.0913% (0.26 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 21.12 +/- 0.37 0.001% * 0.1185% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 71 18.68 +/- 0.29 0.001% * 0.0291% (0.08 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 46.15 +/-11.96 0.000% * 0.2033% (0.57 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 55.10 +/-10.54 0.000% * 0.1798% (0.50 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.76, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 7.92, residual support = 83.4: O HN GLU- 36 - HA LEU 35 3.53 +/- 0.02 86.320% * 99.4365% (0.47 7.92 83.37) = 99.991% kept HN LYS+ 34 - HA LEU 35 4.80 +/- 0.03 13.550% * 0.0564% (0.11 0.02 99.20) = 0.009% HN SER 45 - HA LEU 35 10.74 +/- 0.20 0.109% * 0.1247% (0.23 0.02 0.02) = 0.000% HN GLU- 36 - HA LEU 71 17.52 +/- 0.33 0.006% * 0.2222% (0.41 0.02 0.02) = 0.000% HN LYS+ 34 - HA LEU 71 15.66 +/- 0.26 0.011% * 0.0499% (0.09 0.02 0.02) = 0.000% HN SER 45 - HA LEU 71 18.76 +/- 0.49 0.004% * 0.1103% (0.21 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1792 (7.35, 4.27, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.63, support = 6.4, residual support = 34.2: HN VAL 38 - HA LEU 35 3.08 +/- 0.09 99.283% * 98.1221% (0.63 6.40 34.21) = 99.998% kept HN THR 41 - HA LEU 35 7.58 +/- 0.35 0.472% * 0.2150% (0.44 0.02 0.14) = 0.001% QE PHE 16 - HA LEU 35 9.54 +/- 0.38 0.117% * 0.2882% (0.59 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 35 10.87 +/- 0.62 0.055% * 0.2980% (0.61 0.02 0.02) = 0.000% HN THR 14 - HA LEU 35 10.39 +/- 0.30 0.069% * 0.0513% (0.11 0.02 0.02) = 0.000% HN VAL 38 - HA LEU 71 20.54 +/- 0.32 0.001% * 0.2713% (0.56 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 71 21.12 +/- 1.15 0.001% * 0.2636% (0.54 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 71 23.14 +/- 0.29 0.001% * 0.2550% (0.52 0.02 0.02) = 0.000% HN THR 41 - HA LEU 71 22.44 +/- 0.35 0.001% * 0.1901% (0.39 0.02 0.02) = 0.000% HN THR 14 - HA LEU 71 23.59 +/- 0.34 0.001% * 0.0454% (0.09 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 7.58, residual support = 85.2: HN GLU- 36 - HB2 LEU 35 3.58 +/- 0.42 84.782% * 57.6198% (0.45 7.53 83.37) = 88.559% kept HN LYS+ 34 - HB2 LEU 35 4.87 +/- 0.82 14.912% * 42.3204% (0.31 8.03 99.20) = 11.441% kept HN SER 45 - HB2 LEU 35 9.35 +/- 0.34 0.306% * 0.0598% (0.17 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1794 (8.06, 1.82, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 8.96, residual support = 242.5: O HN LEU 35 - HB2 LEU 35 2.86 +/- 0.69 99.780% * 99.1463% (0.94 8.96 242.46) = 100.000% kept HN ASP- 30 - HB2 LEU 35 9.51 +/- 1.07 0.087% * 0.1955% (0.83 0.02 0.22) = 0.000% HN PHE 91 - HB2 LEU 35 13.80 +/- 0.68 0.017% * 0.2294% (0.98 0.02 0.02) = 0.000% HN ASP- 44 - HB2 LEU 35 9.67 +/- 0.54 0.107% * 0.0317% (0.13 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LEU 35 15.38 +/- 1.39 0.008% * 0.0878% (0.37 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 35 20.10 +/- 0.22 0.002% * 0.1139% (0.48 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 35 47.13 +/-11.33 0.000% * 0.1955% (0.83 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1795 (7.77, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 7.89, residual support = 83.4: HN GLU- 36 - HB3 LEU 35 3.42 +/- 0.34 95.238% * 99.7776% (0.68 7.89 83.37) = 99.997% kept HN LEU 37 - HB3 LEU 35 5.77 +/- 0.18 4.462% * 0.0628% (0.17 0.02 0.02) = 0.003% HN SER 45 - HB3 LEU 35 9.03 +/- 0.34 0.300% * 0.1596% (0.43 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1796 (8.06, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 9.13, residual support = 242.5: O HN LEU 35 - HB3 LEU 35 2.91 +/- 0.55 99.765% * 99.1622% (0.72 9.13 242.46) = 100.000% kept HN ASP- 30 - HB3 LEU 35 9.51 +/- 0.67 0.094% * 0.1918% (0.64 0.02 0.22) = 0.000% HN PHE 91 - HB3 LEU 35 13.51 +/- 0.65 0.016% * 0.2251% (0.75 0.02 0.02) = 0.000% HN ASP- 44 - HB3 LEU 35 9.39 +/- 0.52 0.113% * 0.0311% (0.10 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 LEU 35 15.13 +/- 1.35 0.010% * 0.0862% (0.29 0.02 0.02) = 0.000% HN ASP- 54 - HB3 LEU 35 20.16 +/- 0.38 0.002% * 0.1118% (0.37 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 35 47.58 +/-11.27 0.000% * 0.1918% (0.64 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1797 (7.74, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.707, support = 7.52, residual support = 92.7: HN LYS+ 34 - HG LEU 35 5.16 +/- 0.93 44.435% * 93.1621% (0.76 7.87 99.20) = 91.841% kept HN LYS+ 34 - HG2 LYS+ 32 4.89 +/- 0.15 54.307% * 6.7716% (0.12 3.54 19.63) = 8.159% kept HN THR 42 - HG LEU 35 11.03 +/- 0.30 0.427% * 0.0571% (0.18 0.02 0.02) = 0.001% HN THR 42 - HG2 LYS+ 32 9.86 +/- 0.39 0.831% * 0.0092% (0.03 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.599, support = 7.95, residual support = 231.2: HN LEU 35 - HG LEU 35 3.53 +/- 0.77 64.137% * 84.7298% (0.63 8.34 242.46) = 95.340% kept HN ASP- 30 - HG2 LYS+ 32 4.16 +/- 0.20 29.765% * 7.6444% (0.13 3.63 16.44) = 3.992% HN LEU 35 - HG2 LYS+ 32 5.43 +/- 0.15 5.795% * 6.5659% (0.10 4.00 52.88) = 0.668% HN ASP- 30 - HG LEU 35 9.52 +/- 0.73 0.166% * 0.2606% (0.81 0.02 0.22) = 0.001% HN PHE 91 - HG LEU 35 14.95 +/- 0.82 0.015% * 0.2221% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HG LEU 35 14.70 +/- 0.68 0.015% * 0.0592% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 32 13.48 +/- 0.62 0.024% * 0.0359% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HG LEU 35 18.52 +/- 0.72 0.004% * 0.1930% (0.60 0.02 0.02) = 0.000% HN LYS+ 92 - HG LEU 35 16.31 +/- 1.68 0.012% * 0.0526% (0.16 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.88 +/- 0.42 0.032% * 0.0096% (0.03 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 13.56 +/- 1.23 0.033% * 0.0085% (0.03 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 22.56 +/- 0.44 0.001% * 0.0312% (0.10 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 35 47.95 +/-11.94 0.000% * 0.1612% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 47.12 +/- 8.92 0.000% * 0.0261% (0.08 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 1 structures by 0.01 A, kept. Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.115, support = 9.08, residual support = 162.8: HN LYS+ 32 - HG2 LYS+ 32 1.86 +/- 0.10 99.829% * 96.9450% (0.12 9.08 162.82) = 99.998% kept HN LYS+ 32 - HG LEU 35 5.77 +/- 0.62 0.159% * 1.3210% (0.71 0.02 52.88) = 0.002% HN LYS+ 20 - HG LEU 35 8.56 +/- 0.40 0.011% * 1.4927% (0.81 0.02 0.02) = 0.000% HN LYS+ 20 - HG2 LYS+ 32 14.49 +/- 0.33 0.000% * 0.2414% (0.13 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1800 (8.73, 0.60, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.0, residual support = 52.9: HN LYS+ 32 - QD1 LEU 35 4.11 +/- 0.25 95.026% * 99.4382% (0.87 4.00 52.88) = 99.970% kept HN LYS+ 20 - QD1 LEU 35 6.96 +/- 0.51 4.974% * 0.5618% (0.98 0.02 0.02) = 0.030% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1801 (6.50, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.04, residual support = 7.19: T QE TYR 22 - QD2 LEU 35 3.63 +/- 0.31 99.559% * 99.9466% (0.99 3.04 7.19) = 100.000% kept T QE TYR 22 - QG2 THR 10 9.12 +/- 0.25 0.441% * 0.0534% (0.08 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1802 (7.33, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.5, residual support = 34.2: HN VAL 38 - QD2 LEU 35 4.44 +/- 0.16 61.989% * 98.7442% (0.92 4.50 34.21) = 99.953% kept HN THR 41 - QD2 LEU 35 7.75 +/- 0.18 2.192% * 0.4707% (0.99 0.02 0.14) = 0.017% QE PHE 16 - QD2 LEU 35 7.43 +/- 0.30 2.934% * 0.1952% (0.41 0.02 0.02) = 0.009% HN THR 14 - QD2 LEU 35 8.11 +/- 0.43 1.798% * 0.2499% (0.53 0.02 0.02) = 0.007% HN THR 14 - QG2 THR 10 5.50 +/- 0.08 17.369% * 0.0203% (0.04 0.02 2.81) = 0.006% HD22 ASN 12 - QD2 LEU 35 8.78 +/- 0.52 1.121% * 0.2129% (0.45 0.02 0.02) = 0.004% HD22 ASN 12 - QG2 THR 10 6.48 +/- 0.94 9.696% * 0.0173% (0.04 0.02 12.19) = 0.003% QE PHE 16 - QG2 THR 10 7.71 +/- 0.20 2.313% * 0.0158% (0.03 0.02 0.02) = 0.001% HN VAL 38 - QG2 THR 10 10.67 +/- 0.28 0.332% * 0.0356% (0.07 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 10 11.13 +/- 0.23 0.255% * 0.0382% (0.08 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1803 (7.75, 0.74, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.395, support = 8.39, residual support = 92.2: HN LYS+ 34 - QD2 LEU 35 5.13 +/- 0.53 39.600% * 65.5985% (0.49 8.70 99.20) = 55.828% kept HN GLU- 36 - QD2 LEU 35 4.75 +/- 0.21 59.779% * 34.3823% (0.28 7.99 83.37) = 44.172% kept HN GLU- 36 - QG2 THR 10 11.08 +/- 0.27 0.398% * 0.0070% (0.02 0.02 0.02) = 0.000% HN LYS+ 34 - QG2 THR 10 12.18 +/- 0.33 0.223% * 0.0122% (0.04 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1804 (8.06, 0.74, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 9.36, residual support = 242.5: HN LEU 35 - QD2 LEU 35 3.69 +/- 0.41 98.761% * 99.1268% (1.00 9.36 242.46) = 99.999% kept HN ASP- 30 - QD2 LEU 35 9.33 +/- 0.39 0.399% * 0.1288% (0.61 0.02 0.22) = 0.001% HN ASP- 44 - QD2 LEU 35 10.50 +/- 0.26 0.220% * 0.0590% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QD2 LEU 35 13.34 +/- 0.63 0.057% * 0.2081% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 35 14.73 +/- 1.25 0.035% * 0.1288% (0.61 0.02 0.02) = 0.000% HN LEU 35 - QG2 THR 10 10.57 +/- 0.32 0.206% * 0.0172% (0.08 0.02 3.17) = 0.000% HN ASP- 54 - QD2 LEU 35 15.32 +/- 0.41 0.024% * 0.0590% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QG2 THR 10 12.44 +/- 0.40 0.077% * 0.0169% (0.08 0.02 0.02) = 0.000% HN ASP- 54 - QG2 THR 10 11.41 +/- 0.31 0.132% * 0.0048% (0.02 0.02 0.02) = 0.000% HN LYS+ 92 - QG2 THR 10 14.28 +/- 1.14 0.039% * 0.0104% (0.05 0.02 0.02) = 0.000% HN ASP- 30 - QG2 THR 10 15.04 +/- 0.34 0.025% * 0.0104% (0.05 0.02 0.02) = 0.000% HN ASP- 44 - QG2 THR 10 15.03 +/- 0.33 0.025% * 0.0048% (0.02 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 35 39.58 +/-10.50 0.000% * 0.2081% (0.98 0.02 0.02) = 0.000% HN VAL 114 - QG2 THR 10 44.58 +/-11.59 0.000% * 0.0169% (0.08 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1805 (8.31, 0.74, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 28.9: HN VAL 39 - QD2 LEU 35 4.65 +/- 0.13 90.291% * 98.0248% (0.98 4.20 28.86) = 99.988% kept HN ASP- 83 - QD2 LEU 35 8.36 +/- 0.39 2.744% * 0.1625% (0.34 0.02 0.02) = 0.005% HN LEU 28 - QD2 LEU 35 10.25 +/- 0.35 0.844% * 0.4506% (0.95 0.02 0.02) = 0.004% HN VAL 39 - QG2 THR 10 9.48 +/- 0.23 1.295% * 0.0379% (0.08 0.02 0.02) = 0.001% HN GLN 56 - QD2 LEU 35 14.25 +/- 0.46 0.111% * 0.3979% (0.84 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 9.49 +/- 0.32 1.298% * 0.0323% (0.07 0.02 0.02) = 0.000% HN ASP- 83 - QG2 THR 10 8.17 +/- 0.16 3.168% * 0.0132% (0.03 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 35 20.44 +/- 3.59 0.024% * 0.3082% (0.65 0.02 0.02) = 0.000% HN GLU- 3 - QD2 LEU 35 16.26 +/- 0.39 0.052% * 0.0834% (0.18 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 10 14.53 +/- 0.44 0.102% * 0.0365% (0.08 0.02 0.02) = 0.000% HN GLU- 101 - QD2 LEU 35 19.73 +/- 2.49 0.021% * 0.1625% (0.34 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 35 21.44 +/- 4.12 0.020% * 0.0645% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - QD2 LEU 35 35.81 +/- 9.71 0.003% * 0.1625% (0.34 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 25.96 +/- 3.81 0.005% * 0.0250% (0.05 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 20.83 +/- 0.21 0.011% * 0.0068% (0.01 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 25.14 +/- 2.86 0.005% * 0.0132% (0.03 0.02 0.02) = 0.000% HN SER 103 - QG2 THR 10 27.14 +/- 4.51 0.004% * 0.0052% (0.01 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 41.07 +/-10.64 0.001% * 0.0132% (0.03 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1806 (0.98, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.602, support = 5.36, residual support = 29.6: QG1 VAL 43 - HB2 GLU- 36 2.48 +/- 0.59 76.617% * 10.1258% (0.25 4.29 21.16) = 41.545% kept QG2 THR 41 - HB2 GLU- 36 3.61 +/- 0.27 14.089% * 54.7511% (0.86 6.81 41.53) = 41.309% kept QG2 VAL 43 - HB2 GLU- 36 3.79 +/- 0.27 9.169% * 34.9224% (0.84 4.45 21.16) = 17.147% kept QG1 VAL 38 - HB2 GLU- 36 7.65 +/- 0.27 0.118% * 0.0336% (0.18 0.02 22.79) = 0.000% QG2 THR 10 - HB2 GLU- 36 12.36 +/- 0.25 0.007% * 0.1671% (0.89 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 3.74, residual support = 18.5: HA THR 42 - HG2 GLU- 36 4.06 +/- 0.23 99.819% * 98.9134% (0.90 3.74 18.49) = 100.000% kept HA ASP- 105 - HG2 GLU- 36 23.31 +/- 7.64 0.144% * 0.1003% (0.17 0.02 0.02) = 0.000% HA PRO 17 - HG2 GLU- 36 16.53 +/- 0.35 0.023% * 0.1428% (0.24 0.02 0.02) = 0.000% HA ASP- 15 - HG2 GLU- 36 18.22 +/- 0.29 0.013% * 0.2149% (0.37 0.02 0.02) = 0.000% HA ASP- 112 - HG2 GLU- 36 39.20 +/- 9.65 0.001% * 0.1003% (0.17 0.02 0.02) = 0.000% HA TRP 117 - HG2 GLU- 36 52.98 +/-11.04 0.000% * 0.5285% (0.90 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 4.55, residual support = 18.5: HA THR 42 - HG3 GLU- 36 2.53 +/- 0.31 99.997% * 99.2391% (0.98 4.55 18.49) = 100.000% kept HA PRO 17 - HG3 GLU- 36 17.05 +/- 0.50 0.002% * 0.1796% (0.40 0.02 0.02) = 0.000% HA ASP- 15 - HG3 GLU- 36 18.30 +/- 0.37 0.001% * 0.2474% (0.55 0.02 0.02) = 0.000% HA TRP 117 - HG3 GLU- 36 53.37 +/-10.56 0.000% * 0.3339% (0.75 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 3.51, residual support = 18.5: HA THR 42 - HB2 GLU- 36 3.39 +/- 0.27 99.979% * 98.8407% (0.84 3.51 18.49) = 100.000% kept HA PRO 17 - HB2 GLU- 36 16.34 +/- 0.31 0.009% * 0.1523% (0.23 0.02 0.02) = 0.000% HA ASP- 15 - HB2 GLU- 36 18.06 +/- 0.23 0.005% * 0.2292% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 GLU- 36 24.28 +/- 6.83 0.007% * 0.1070% (0.16 0.02 0.02) = 0.000% HA ASP- 112 - HB2 GLU- 36 40.67 +/- 9.02 0.000% * 0.1070% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HB2 GLU- 36 54.31 +/-10.61 0.000% * 0.5638% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1810 (1.76, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.425, support = 0.0192, residual support = 40.2: HB2 LEU 37 - HA GLU- 36 6.07 +/- 0.35 81.253% * 9.0680% (0.41 0.02 49.38) = 76.892% kept HD2 LYS+ 34 - HA GLU- 36 8.19 +/- 0.51 14.883% * 12.2405% (0.56 0.02 11.87) = 19.012% kept QD1 LEU 71 - HA GLU- 36 12.82 +/- 0.23 0.951% * 15.8751% (0.73 0.02 0.02) = 1.576% HD2 LYS+ 20 - HA GLU- 36 12.00 +/- 0.36 1.429% * 5.4635% (0.25 0.02 0.02) = 0.815% HB2 LEU 61 - HA GLU- 36 13.26 +/- 0.30 0.779% * 8.4268% (0.39 0.02 0.02) = 0.685% QB ARG+ 78 - HA GLU- 36 14.76 +/- 0.26 0.404% * 15.4574% (0.71 0.02 0.02) = 0.651% HB3 LEU 71 - HA GLU- 36 16.71 +/- 0.31 0.195% * 12.8253% (0.59 0.02 0.02) = 0.261% QB LYS+ 109 - HA GLU- 36 29.91 +/- 8.40 0.048% * 15.6997% (0.72 0.02 0.02) = 0.079% HB3 LYS+ 66 - HA GLU- 36 20.40 +/- 0.30 0.058% * 4.9436% (0.23 0.02 0.02) = 0.030% Distance limit 3.59 A violated in 20 structures by 2.31 A, eliminated. Peak unassigned. Peak 1811 (0.95, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.109, support = 5.7, residual support = 40.2: QG2 THR 41 - HA GLU- 36 2.83 +/- 0.21 96.777% * 43.3247% (0.11 5.89 41.53) = 96.823% kept QG2 VAL 43 - HA GLU- 36 5.35 +/- 0.33 2.549% * 53.9330% (0.36 2.32 21.16) = 3.175% QD1 LEU 37 - HA GLU- 36 6.65 +/- 0.16 0.638% * 0.1471% (0.11 0.02 49.38) = 0.002% QG2 THR 10 - HA GLU- 36 10.75 +/- 0.23 0.035% * 0.9127% (0.70 0.02 0.02) = 0.001% HG LEU 57 - HA GLU- 36 18.89 +/- 0.55 0.001% * 0.8552% (0.66 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 36 23.36 +/- 0.38 0.000% * 0.8272% (0.63 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1812 (0.88, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.378, support = 4.67, residual support = 39.5: QD2 LEU 37 - HA GLU- 36 5.06 +/- 0.79 49.606% * 59.5175% (0.36 5.59 49.38) = 62.711% kept QG2 VAL 38 - HA GLU- 36 5.05 +/- 0.48 45.408% * 38.6480% (0.41 3.12 22.79) = 37.276% kept QD1 ILE 9 - HA GLU- 36 8.23 +/- 0.17 1.966% * 0.0866% (0.14 0.02 0.02) = 0.004% QG1 VAL 84 - HA GLU- 36 8.23 +/- 0.63 2.188% * 0.0675% (0.11 0.02 0.02) = 0.003% QG2 THR 10 - HA GLU- 36 10.75 +/- 0.23 0.394% * 0.3488% (0.58 0.02 0.02) = 0.003% QD1 LEU 7 - HA GLU- 36 11.93 +/- 0.56 0.219% * 0.4221% (0.71 0.02 0.02) = 0.002% QD1 LEU 68 - HA GLU- 36 12.41 +/- 0.25 0.167% * 0.1798% (0.30 0.02 0.02) = 0.001% QD1 LEU 50 - HA GLU- 36 15.08 +/- 0.21 0.052% * 0.3503% (0.59 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 36 39.41 +/- 8.64 0.001% * 0.3794% (0.63 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.609, support = 0.018, residual support = 0.018: QG1 VAL 82 - HA GLU- 36 7.82 +/- 0.30 70.791% * 18.5975% (0.68 0.02 0.02) = 75.972% kept QD1 ILE 79 - HA GLU- 36 10.36 +/- 0.20 13.261% * 18.5975% (0.68 0.02 0.02) = 14.231% kept QG2 THR 10 - HA GLU- 36 10.75 +/- 0.23 10.664% * 6.5523% (0.24 0.02 0.02) = 4.032% QG2 VAL 73 - HA GLU- 36 12.90 +/- 0.29 3.546% * 19.0577% (0.69 0.02 0.02) = 3.900% QD1 LEU 57 - HA GLU- 36 15.60 +/- 0.79 1.183% * 18.5975% (0.68 0.02 0.02) = 1.270% QG2 VAL 4 - HA GLU- 36 17.60 +/- 0.33 0.555% * 18.5975% (0.68 0.02 0.02) = 0.595% Distance limit 5.08 A violated in 20 structures by 2.52 A, eliminated. Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 3.83, residual support = 27.7: QG2 VAL 43 - HB3 GLU- 36 3.98 +/- 0.31 76.790% * 38.6003% (0.89 2.64 21.16) = 67.786% kept T QG2 THR 41 - HB3 GLU- 36 4.91 +/- 0.25 23.124% * 60.9156% (0.59 6.32 41.53) = 32.213% kept QG2 THR 10 - HB3 GLU- 36 12.61 +/- 0.26 0.080% * 0.2905% (0.88 0.02 0.02) = 0.001% HG LEU 57 - HB3 GLU- 36 20.46 +/- 0.56 0.004% * 0.1016% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 GLU- 36 23.13 +/- 0.41 0.002% * 0.0919% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.686, support = 0.0198, residual support = 48.9: HA LEU 37 - HB3 GLU- 36 4.91 +/- 0.10 98.905% * 13.0800% (0.69 0.02 49.38) = 99.088% kept HA THR 85 - HB3 GLU- 36 12.99 +/- 0.49 0.299% * 14.2959% (0.76 0.02 0.02) = 0.327% HA VAL 84 - HB3 GLU- 36 12.20 +/- 0.27 0.430% * 8.3309% (0.44 0.02 0.02) = 0.274% HB THR 14 - HB3 GLU- 36 14.34 +/- 0.52 0.164% * 11.7566% (0.62 0.02 0.02) = 0.148% HA GLU- 98 - HB3 GLU- 36 15.40 +/- 1.47 0.128% * 9.6899% (0.51 0.02 0.02) = 0.095% HA GLU- 89 - HB3 GLU- 36 17.59 +/- 0.67 0.048% * 13.0800% (0.69 0.02 0.02) = 0.048% HA1 GLY 76 - HB3 GLU- 36 21.01 +/- 0.32 0.016% * 9.6899% (0.51 0.02 0.02) = 0.012% HA THR 2 - HB3 GLU- 36 23.03 +/- 0.31 0.009% * 9.0047% (0.48 0.02 0.02) = 0.006% HA LYS+ 118 - HB3 GLU- 36 56.21 +/-10.70 0.000% * 11.0720% (0.59 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.189, support = 0.0186, residual support = 43.2: T HA LEU 37 - HB2 GLU- 36 5.44 +/- 0.05 92.525% * 3.8459% (0.20 0.02 49.38) = 87.570% kept HB THR 85 - HB2 GLU- 36 9.12 +/- 0.89 5.036% * 4.3075% (0.23 0.02 0.02) = 5.339% kept HA THR 85 - HB2 GLU- 36 11.26 +/- 0.50 1.221% * 15.9464% (0.84 0.02 0.02) = 4.791% HA LYS+ 99 - HB2 GLU- 36 15.50 +/- 3.25 0.404% * 9.7801% (0.51 0.02 0.02) = 0.973% HA LYS+ 92 - HB2 GLU- 36 14.33 +/- 1.23 0.331% * 9.7801% (0.51 0.02 0.02) = 0.797% HB THR 14 - HB2 GLU- 36 14.27 +/- 0.55 0.293% * 3.0253% (0.16 0.02 0.02) = 0.218% T HA GLU- 89 - HB2 GLU- 36 16.16 +/- 0.72 0.140% * 3.8459% (0.20 0.02 0.02) = 0.132% HA1 GLY 76 - HB2 GLU- 36 21.68 +/- 0.27 0.023% * 17.2362% (0.90 0.02 0.02) = 0.098% HA THR 2 - HB2 GLU- 36 24.37 +/- 0.39 0.012% * 17.1217% (0.90 0.02 0.02) = 0.049% HB THR 2 - HB2 GLU- 36 23.87 +/- 0.68 0.013% * 9.7801% (0.51 0.02 0.02) = 0.032% HA ALA 116 - HB2 GLU- 36 51.90 +/- 9.64 0.000% * 2.6654% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 GLU- 36 56.83 +/-10.39 0.000% * 2.6654% (0.14 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 19 structures by 0.26 A, eliminated. Peak unassigned. Peak 1817 (1.75, 2.76, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 4.6, residual support = 49.4: HB2 LEU 37 - HG2 GLU- 36 3.76 +/- 0.49 97.150% * 96.9385% (0.75 4.60 49.38) = 99.985% kept HD2 LYS+ 34 - HG2 GLU- 36 7.31 +/- 0.60 2.662% * 0.5090% (0.90 0.02 11.87) = 0.014% QD1 LEU 71 - HG2 GLU- 36 14.27 +/- 0.29 0.040% * 0.5405% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG2 GLU- 36 12.44 +/- 0.49 0.097% * 0.1091% (0.19 0.02 0.02) = 0.000% T QB ARG+ 78 - HG2 GLU- 36 17.25 +/- 0.25 0.013% * 0.5502% (0.98 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 GLU- 36 15.85 +/- 0.31 0.021% * 0.1881% (0.33 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 GLU- 36 18.88 +/- 0.34 0.008% * 0.5216% (0.93 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 GLU- 36 27.82 +/- 8.42 0.006% * 0.5465% (0.97 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG2 GLU- 36 21.73 +/- 0.38 0.003% * 0.0966% (0.17 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.01 A, kept. Peak 1818 (1.75, 2.20, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.856, support = 0.0199, residual support = 44.0: HB2 LEU 37 - HG3 GLU- 36 5.26 +/- 0.55 68.089% * 15.4334% (0.90 0.02 49.38) = 87.031% kept HD2 LYS+ 33 - HG3 GLU- 36 6.59 +/- 1.29 27.173% * 2.9280% (0.17 0.02 4.18) = 6.589% kept HD2 LYS+ 34 - HG3 GLU- 36 8.51 +/- 0.35 4.331% * 16.6817% (0.98 0.02 11.87) = 5.983% kept QD1 LEU 71 - HG3 GLU- 36 14.33 +/- 0.26 0.179% * 14.5023% (0.85 0.02 0.02) = 0.215% QB ARG+ 78 - HG3 GLU- 36 17.51 +/- 0.30 0.054% * 15.4334% (0.90 0.02 0.02) = 0.069% HB3 LEU 71 - HG3 GLU- 36 18.86 +/- 0.34 0.035% * 16.7188% (0.98 0.02 0.02) = 0.048% QB LYS+ 109 - HG3 GLU- 36 28.04 +/- 8.11 0.028% * 14.9939% (0.88 0.02 0.02) = 0.034% HB2 LEU 61 - HG3 GLU- 36 15.51 +/- 0.30 0.112% * 3.3086% (0.19 0.02 0.02) = 0.031% Distance limit 4.13 A violated in 19 structures by 0.79 A, eliminated. Peak unassigned. Peak 1819 (0.99, 2.20, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.827, support = 5.74, residual support = 34.6: T QG2 THR 41 - HG3 GLU- 36 3.67 +/- 0.33 43.571% * 68.8178% (0.93 6.51 41.53) = 66.191% kept QG1 VAL 43 - HG3 GLU- 36 3.53 +/- 0.48 50.015% * 30.6058% (0.63 4.23 21.16) = 33.791% kept QG2 VAL 43 - HG3 GLU- 36 5.26 +/- 0.59 5.874% * 0.1265% (0.55 0.02 21.16) = 0.016% QG1 VAL 38 - HG3 GLU- 36 7.71 +/- 0.33 0.496% * 0.1176% (0.52 0.02 22.79) = 0.001% QG2 THR 10 - HG3 GLU- 36 13.29 +/- 0.26 0.017% * 0.2215% (0.97 0.02 0.02) = 0.000% QG2 THR 62 - HG3 GLU- 36 13.18 +/- 0.85 0.019% * 0.0345% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 36 22.14 +/- 6.95 0.007% * 0.0762% (0.33 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1820 (0.98, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 4.9, residual support = 30.3: QG1 VAL 43 - HG2 GLU- 36 3.81 +/- 0.33 68.718% * 18.2385% (0.44 4.29 21.16) = 47.594% kept QG2 THR 41 - HG2 GLU- 36 4.71 +/- 0.35 21.825% * 54.4160% (0.98 5.74 41.53) = 45.101% kept QG2 VAL 43 - HG2 GLU- 36 5.65 +/- 0.30 7.105% * 27.0560% (0.75 3.73 21.16) = 7.300% kept QG1 VAL 38 - HG2 GLU- 36 6.78 +/- 0.34 2.297% * 0.0647% (0.33 0.02 22.79) = 0.006% QG2 THR 10 - HG2 GLU- 36 13.30 +/- 0.26 0.039% * 0.1872% (0.97 0.02 0.02) = 0.000% QG2 THR 106 - HG2 GLU- 36 22.07 +/- 7.12 0.017% * 0.0375% (0.19 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.583, support = 7.23, residual support = 32.9: HN THR 41 - HA GLU- 36 4.00 +/- 0.32 59.346% * 44.3198% (0.68 5.32 41.53) = 54.177% kept HN VAL 38 - HA GLU- 36 4.29 +/- 0.13 40.111% * 55.4620% (0.47 9.49 22.79) = 45.823% kept HN THR 14 - HA GLU- 36 11.20 +/- 0.20 0.123% * 0.1509% (0.61 0.02 0.02) = 0.000% HD22 ASN 12 - HA GLU- 36 9.70 +/- 1.00 0.344% * 0.0357% (0.14 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 36 12.16 +/- 0.43 0.076% * 0.0316% (0.13 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 7.2, residual support = 135.2: O HN GLU- 36 - HA GLU- 36 2.72 +/- 0.02 84.748% * 99.7913% (0.59 7.20 135.20) = 99.990% kept O HN LEU 37 - HA GLU- 36 3.64 +/- 0.01 14.750% * 0.0534% (0.11 0.02 49.38) = 0.009% HN SER 45 - HA GLU- 36 6.41 +/- 0.20 0.502% * 0.1553% (0.33 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1823 (7.87, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 4.02, residual support = 7.1: HN GLY 40 - HA GLU- 36 3.98 +/- 0.15 99.977% * 99.1456% (0.61 4.02 7.10) = 100.000% kept HN VAL 97 - HA GLU- 36 16.51 +/- 1.41 0.022% * 0.2645% (0.33 0.02 0.02) = 0.000% HN LYS+ 118 - HA GLU- 36 56.49 +/-11.84 0.000% * 0.5899% (0.73 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.215, support = 5.92, residual support = 78.5: HN LEU 35 - HA GLU- 36 4.78 +/- 0.07 88.239% * 66.5342% (0.18 6.24 83.37) = 94.119% kept HN ASP- 44 - HA GLU- 36 6.75 +/- 0.28 11.435% * 32.0708% (0.73 0.75 0.50) = 5.879% kept HN LYS+ 92 - HA GLU- 36 15.22 +/- 1.02 0.096% * 0.7143% (0.61 0.02 0.02) = 0.001% HN PHE 91 - HA GLU- 36 13.09 +/- 0.77 0.226% * 0.1692% (0.14 0.02 0.02) = 0.001% HN LYS+ 109 - HA GLU- 36 32.82 +/- 8.80 0.004% * 0.1904% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA GLU- 36 45.68 +/-10.53 0.000% * 0.3210% (0.27 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 7.64, residual support = 15.5: HN VAL 39 - HA GLU- 36 3.36 +/- 0.11 99.949% * 98.9666% (0.50 7.64 15.47) = 100.000% kept HN LEU 28 - HA GLU- 36 13.15 +/- 0.25 0.028% * 0.2288% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA GLU- 36 19.68 +/- 4.82 0.013% * 0.3640% (0.71 0.02 0.02) = 0.000% HN SER 103 - HA GLU- 36 20.84 +/- 5.49 0.008% * 0.1551% (0.30 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 36 22.27 +/- 0.29 0.001% * 0.1691% (0.33 0.02 0.02) = 0.000% HN ASP- 55 - HA GLU- 36 22.87 +/- 0.35 0.001% * 0.1164% (0.23 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1826 (7.33, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 6.39, residual support = 31.9: HN VAL 38 - HB2 GLU- 36 5.74 +/- 0.10 42.657% * 58.0405% (0.76 7.93 22.79) = 51.368% kept HN THR 41 - HB2 GLU- 36 5.48 +/- 0.34 56.166% * 41.7322% (0.90 4.77 41.53) = 48.631% kept HD22 ASN 12 - HB2 GLU- 36 11.51 +/- 0.96 0.729% * 0.0598% (0.31 0.02 0.02) = 0.001% HN THR 14 - HB2 GLU- 36 13.45 +/- 0.22 0.254% * 0.1134% (0.59 0.02 0.02) = 0.001% QE PHE 16 - HB2 GLU- 36 14.08 +/- 0.43 0.194% * 0.0541% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (7.77, 2.17, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.824, support = 6.59, residual support = 130.5: O HN GLU- 36 - HB2 GLU- 36 2.98 +/- 0.08 82.732% * 74.7507% (0.86 6.54 135.20) = 94.538% kept HN LEU 37 - HB2 GLU- 36 4.00 +/- 0.07 14.221% * 25.0930% (0.25 7.47 49.38) = 5.455% kept HN SER 45 - HB2 GLU- 36 5.22 +/- 0.28 3.048% * 0.1563% (0.59 0.02 0.02) = 0.007% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.04, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.537, support = 4.14, residual support = 55.3: HN LEU 35 - HB2 GLU- 36 5.12 +/- 0.14 42.051% * 71.9902% (0.37 5.79 83.37) = 66.113% kept HN ASP- 44 - HB2 GLU- 36 4.85 +/- 0.30 57.730% * 26.8764% (0.86 0.94 0.50) = 33.885% kept HN LYS+ 92 - HB2 GLU- 36 15.02 +/- 1.00 0.075% * 0.5842% (0.87 0.02 0.02) = 0.001% HN PHE 91 - HB2 GLU- 36 13.31 +/- 0.80 0.145% * 0.2065% (0.31 0.02 0.02) = 0.001% HN VAL 114 - HB2 GLU- 36 45.09 +/- 9.56 0.000% * 0.3427% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.549, support = 5.34, residual support = 15.5: HN VAL 39 - HB2 GLU- 36 5.48 +/- 0.10 92.793% * 95.8790% (0.55 5.35 15.47) = 99.959% kept HN ASP- 83 - HB2 GLU- 36 9.02 +/- 0.33 4.782% * 0.5708% (0.87 0.02 0.02) = 0.031% HN LEU 28 - HB2 GLU- 36 12.27 +/- 0.32 0.754% * 0.4063% (0.62 0.02 0.02) = 0.003% HN ASN 88 - HB2 GLU- 36 12.82 +/- 0.22 0.571% * 0.4063% (0.62 0.02 0.02) = 0.003% HN GLU- 101 - HB2 GLU- 36 16.75 +/- 3.48 0.274% * 0.5708% (0.87 0.02 0.02) = 0.002% HN THR 11 - HB2 GLU- 36 12.47 +/- 0.18 0.675% * 0.2220% (0.34 0.02 0.02) = 0.002% HN ASP- 105 - HB2 GLU- 36 23.17 +/- 6.88 0.120% * 0.4063% (0.62 0.02 0.02) = 0.001% HN GLN 56 - HB2 GLU- 36 23.56 +/- 0.27 0.015% * 0.4940% (0.76 0.02 0.02) = 0.000% HN GLU- 3 - HB2 GLU- 36 23.70 +/- 0.32 0.014% * 0.4736% (0.73 0.02 0.02) = 0.000% HN ASP- 112 - HB2 GLU- 36 40.12 +/- 9.03 0.002% * 0.5708% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.638, support = 6.3, residual support = 26.7: HN VAL 38 - HB3 GLU- 36 4.92 +/- 0.12 81.728% * 45.1870% (0.59 6.51 22.79) = 79.358% kept HN THR 41 - HB3 GLU- 36 6.41 +/- 0.31 17.608% * 54.5537% (0.84 5.51 41.53) = 20.641% kept HN THR 14 - HB3 GLU- 36 13.86 +/- 0.20 0.164% * 0.1792% (0.76 0.02 0.02) = 0.001% HD22 ASN 12 - HB3 GLU- 36 12.54 +/- 0.91 0.327% * 0.0425% (0.18 0.02 0.02) = 0.000% QE PHE 16 - HB3 GLU- 36 13.77 +/- 0.39 0.173% * 0.0376% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 6.97, residual support = 127.6: O HN GLU- 36 - HB3 GLU- 36 2.09 +/- 0.03 84.706% * 64.9197% (0.90 6.91 135.20) = 91.188% kept HN LEU 37 - HB3 GLU- 36 2.81 +/- 0.13 15.219% * 34.9168% (0.44 7.61 49.38) = 8.812% kept HN SER 45 - HB3 GLU- 36 6.81 +/- 0.33 0.074% * 0.1634% (0.79 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1832 (8.33, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.727, support = 0.0192, residual support = 14.9: HN VAL 39 - HB3 GLU- 36 5.47 +/- 0.06 95.145% * 11.9361% (0.76 0.02 15.47) = 96.143% kept HN ASP- 83 - HB3 GLU- 36 10.26 +/- 0.32 2.239% * 11.4426% (0.73 0.02 0.02) = 2.169% HN LEU 28 - HB3 GLU- 36 11.99 +/- 0.26 0.871% * 12.8158% (0.81 0.02 0.02) = 0.945% HN GLU- 101 - HB3 GLU- 36 16.97 +/- 3.19 0.215% * 11.4426% (0.73 0.02 0.02) = 0.209% HN ASN 88 - HB3 GLU- 36 14.37 +/- 0.19 0.292% * 6.4067% (0.41 0.02 0.02) = 0.158% HN THR 11 - HB3 GLU- 36 12.62 +/- 0.19 0.633% * 2.8280% (0.18 0.02 0.02) = 0.152% HN MET 102 - HB3 GLU- 36 17.84 +/- 4.41 0.427% * 3.1815% (0.20 0.02 0.02) = 0.115% HN ASP- 105 - HB3 GLU- 36 22.93 +/- 6.76 0.140% * 6.4067% (0.41 0.02 0.02) = 0.076% HN GLN 56 - HB3 GLU- 36 23.70 +/- 0.23 0.014% * 14.0071% (0.89 0.02 0.02) = 0.017% HN GLU- 3 - HB3 GLU- 36 22.46 +/- 0.22 0.020% * 8.0904% (0.51 0.02 0.02) = 0.014% HN ASP- 112 - HB3 GLU- 36 39.50 +/- 9.18 0.003% * 11.4426% (0.73 0.02 0.02) = 0.003% Distance limit 4.41 A violated in 20 structures by 1.06 A, eliminated. Peak unassigned. Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.366, support = 7.18, residual support = 61.7: HN LEU 37 - HG2 GLU- 36 2.39 +/- 0.23 95.001% * 23.4049% (0.27 7.22 49.38) = 85.610% kept HN GLU- 36 - HG2 GLU- 36 3.96 +/- 0.15 4.889% * 76.4442% (0.93 6.93 135.20) = 14.389% kept HN SER 45 - HG2 GLU- 36 7.59 +/- 0.26 0.111% * 0.1509% (0.63 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1834 (7.77, 2.20, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.621, support = 6.26, residual support = 95.1: HN GLU- 36 - HG3 GLU- 36 4.50 +/- 0.11 24.762% * 76.4965% (0.93 6.15 135.20) = 53.326% kept HN LEU 37 - HG3 GLU- 36 3.77 +/- 0.30 71.023% * 23.3334% (0.27 6.38 49.38) = 46.654% kept HN SER 45 - HG3 GLU- 36 6.18 +/- 0.36 4.215% * 0.1701% (0.63 0.02 0.02) = 0.020% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1835 (7.80, 4.17, 57.08 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 7.94, residual support = 215.1: O HN LEU 37 - HA LEU 37 2.79 +/- 0.03 98.090% * 98.7432% (0.81 7.94 215.08) = 99.998% kept HN GLU- 36 - HA LEU 37 5.42 +/- 0.04 1.820% * 0.0795% (0.26 0.02 49.38) = 0.001% HN SER 45 - HA LEU 37 9.93 +/- 0.23 0.049% * 0.1667% (0.54 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 98 12.60 +/- 2.37 0.025% * 0.1476% (0.48 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 89 13.69 +/- 1.12 0.008% * 0.1927% (0.62 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 98 17.90 +/- 1.48 0.002% * 0.2203% (0.71 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 89 18.73 +/- 0.62 0.001% * 0.2875% (0.93 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 89 16.93 +/- 0.64 0.002% * 0.0920% (0.30 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 98 16.66 +/- 1.49 0.003% * 0.0704% (0.23 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1836 (7.34, 4.17, 57.08 ppm): 15 chemical-shift based assignments, quality = 0.817, support = 8.77, residual support = 119.4: O HN VAL 38 - HA LEU 37 3.57 +/- 0.01 87.708% * 97.8488% (0.82 8.77 119.44) = 99.970% kept HN THR 41 - HA LEU 37 5.07 +/- 0.28 11.403% * 0.2153% (0.79 0.02 0.63) = 0.029% HD22 ASN 12 - HA GLU- 89 8.41 +/- 0.71 0.632% * 0.1490% (0.55 0.02 5.89) = 0.001% QE PHE 16 - HA LEU 37 11.58 +/- 0.47 0.078% * 0.1197% (0.44 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 37 12.59 +/- 1.33 0.055% * 0.1288% (0.47 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 89 14.49 +/- 0.75 0.021% * 0.2489% (0.91 0.02 0.02) = 0.000% HN THR 14 - HA LEU 37 12.38 +/- 0.26 0.051% * 0.0936% (0.34 0.02 0.02) = 0.000% HN THR 14 - HA GLU- 89 13.63 +/- 0.59 0.030% * 0.1082% (0.40 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 89 18.17 +/- 0.55 0.005% * 0.2579% (0.95 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 98 19.27 +/- 2.07 0.005% * 0.1907% (0.70 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 89 17.97 +/- 0.59 0.006% * 0.1385% (0.51 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 98 20.10 +/- 1.53 0.003% * 0.1976% (0.72 0.02 0.02) = 0.000% HD22 ASN 12 - HA GLU- 98 23.43 +/- 2.56 0.002% * 0.1141% (0.42 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 98 26.97 +/- 1.77 0.001% * 0.1061% (0.39 0.02 0.02) = 0.000% HN THR 14 - HA GLU- 98 27.17 +/- 2.23 0.001% * 0.0829% (0.30 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1837 (7.34, 1.74, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 9.88, residual support = 119.4: HN VAL 38 - HB2 LEU 37 3.86 +/- 0.43 97.378% * 99.4838% (0.80 9.88 119.44) = 99.996% kept HN THR 41 - HB2 LEU 37 7.33 +/- 0.26 2.409% * 0.1627% (0.65 0.02 0.63) = 0.004% QE PHE 16 - HB2 LEU 37 12.02 +/- 0.78 0.118% * 0.1476% (0.59 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 37 14.39 +/- 1.22 0.044% * 0.1553% (0.62 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 37 13.82 +/- 0.60 0.051% * 0.0507% (0.20 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1838 (7.79, 1.74, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 8.52, residual support = 215.1: O HN LEU 37 - HB2 LEU 37 2.75 +/- 0.49 98.506% * 99.5552% (0.73 8.52 215.08) = 99.997% kept HN GLU- 36 - HB2 LEU 37 5.60 +/- 0.52 1.467% * 0.1893% (0.59 0.02 49.38) = 0.003% HN SER 45 - HB2 LEU 37 11.22 +/- 0.64 0.027% * 0.2555% (0.79 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1839 (7.34, 1.60, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 8.77, residual support = 119.4: HN VAL 38 - HB3 LEU 37 4.01 +/- 0.19 96.845% * 99.2573% (0.79 8.78 119.44) = 99.993% kept HN THR 41 - HB3 LEU 37 7.34 +/- 0.28 2.793% * 0.2183% (0.77 0.02 0.63) = 0.006% QE PHE 16 - HB3 LEU 37 11.84 +/- 0.59 0.162% * 0.1214% (0.43 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LEU 37 14.47 +/- 1.21 0.051% * 0.1307% (0.46 0.02 0.02) = 0.000% HN THR 14 - HB3 LEU 37 13.71 +/- 0.33 0.064% * 0.0949% (0.33 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 57 15.21 +/- 1.93 0.053% * 0.0293% (0.10 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 57 17.44 +/- 0.63 0.015% * 0.0213% (0.07 0.02 0.02) = 0.000% QE PHE 16 - HB2 LEU 57 19.36 +/- 0.47 0.008% * 0.0272% (0.10 0.02 0.02) = 0.000% HN VAL 38 - HB2 LEU 57 21.90 +/- 0.64 0.004% * 0.0507% (0.18 0.02 0.02) = 0.000% HN THR 41 - HB2 LEU 57 21.77 +/- 0.64 0.004% * 0.0489% (0.17 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 7.94, residual support = 215.1: O HN LEU 37 - HB3 LEU 37 3.14 +/- 0.59 97.894% * 99.3613% (0.73 7.94 215.08) = 99.996% kept HN GLU- 36 - HB3 LEU 37 6.03 +/- 0.64 2.054% * 0.2025% (0.59 0.02 49.38) = 0.004% HN SER 45 - HB3 LEU 37 11.56 +/- 0.58 0.048% * 0.2734% (0.79 0.02 0.02) = 0.000% HN SER 45 - HB2 LEU 57 21.19 +/- 0.65 0.001% * 0.0613% (0.18 0.02 0.02) = 0.000% HN GLU- 36 - HB2 LEU 57 20.60 +/- 0.55 0.002% * 0.0454% (0.13 0.02 0.02) = 0.000% HN LEU 37 - HB2 LEU 57 23.07 +/- 0.60 0.001% * 0.0561% (0.16 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 10.0, residual support = 119.4: HN VAL 38 - HG LEU 37 2.80 +/- 0.70 99.161% * 99.5027% (0.97 10.00 119.44) = 99.998% kept HN THR 41 - HG LEU 37 7.73 +/- 0.35 0.768% * 0.1921% (0.94 0.02 0.63) = 0.001% QE PHE 16 - HG LEU 37 10.85 +/- 1.17 0.037% * 0.1068% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - HG LEU 37 13.84 +/- 0.99 0.018% * 0.1149% (0.56 0.02 0.02) = 0.000% HN THR 14 - HG LEU 37 12.90 +/- 0.78 0.017% * 0.0835% (0.41 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 8.25, residual support = 215.1: HN LEU 37 - HG LEU 37 2.83 +/- 0.48 96.649% * 99.6602% (0.99 8.25 215.08) = 99.996% kept HN GLU- 36 - HG LEU 37 5.04 +/- 0.42 3.329% * 0.1283% (0.52 0.02 49.38) = 0.004% HN SER 45 - HG LEU 37 11.69 +/- 0.83 0.022% * 0.2115% (0.86 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 8.78, residual support = 119.4: HN VAL 38 - QD1 LEU 37 4.19 +/- 0.23 97.057% * 99.2551% (0.53 8.78 119.44) = 99.992% kept HN THR 41 - QD1 LEU 37 8.06 +/- 0.29 2.173% * 0.3226% (0.75 0.02 0.63) = 0.007% HN THR 14 - QD1 LEU 37 12.48 +/- 0.36 0.141% * 0.2919% (0.68 0.02 0.02) = 0.000% QE PHE 16 - QD1 LEU 37 10.04 +/- 0.64 0.528% * 0.0612% (0.14 0.02 0.02) = 0.000% HD22 ASN 12 - QD1 LEU 37 13.44 +/- 0.83 0.101% * 0.0692% (0.16 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.571, support = 7.78, residual support = 203.7: HN LEU 37 - QD1 LEU 37 3.71 +/- 0.18 92.300% * 52.4123% (0.56 7.96 215.08) = 93.103% kept HN GLU- 36 - QD1 LEU 37 5.63 +/- 0.23 7.560% * 47.3997% (0.75 5.36 49.38) = 6.896% kept HN SER 45 - QD1 LEU 37 11.01 +/- 0.40 0.140% * 0.1879% (0.80 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.0976, support = 10.0, residual support = 119.4: HN VAL 38 - QD2 LEU 37 2.41 +/- 0.52 98.176% * 99.3454% (0.10 10.00 119.44) = 99.995% kept HN THR 41 - QD2 LEU 37 6.55 +/- 0.43 1.693% * 0.2835% (0.14 0.02 0.63) = 0.005% HN THR 14 - QD2 LEU 37 10.73 +/- 0.71 0.024% * 0.2565% (0.13 0.02 0.02) = 0.000% QE PHE 16 - QD2 LEU 37 8.97 +/- 1.17 0.083% * 0.0538% (0.03 0.02 0.02) = 0.000% HD22 ASN 12 - QD2 LEU 37 11.52 +/- 0.80 0.023% * 0.0608% (0.03 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1846 (7.79, 0.86, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.135, support = 8.52, residual support = 215.1: HN LEU 37 - QD2 LEU 37 2.63 +/- 1.02 94.644% * 99.5554% (0.14 8.52 215.08) = 99.989% kept HN GLU- 36 - QD2 LEU 37 4.21 +/- 1.32 5.279% * 0.1892% (0.11 0.02 49.38) = 0.011% HN SER 45 - QD2 LEU 37 9.86 +/- 1.06 0.078% * 0.2554% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 6.76, residual support = 24.4: HN VAL 39 - QD2 LEU 37 4.32 +/- 0.15 99.663% * 98.8337% (0.10 6.76 24.36) = 99.999% kept HN LEU 28 - QD2 LEU 37 12.81 +/- 1.48 0.179% * 0.2582% (0.09 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 37 17.65 +/- 3.77 0.062% * 0.4108% (0.15 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 37 18.09 +/- 4.38 0.079% * 0.1750% (0.06 0.02 0.02) = 0.000% HN GLN 56 - QD2 LEU 37 20.32 +/- 0.73 0.009% * 0.1909% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - QD2 LEU 37 20.35 +/- 0.72 0.009% * 0.1314% (0.05 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.796, support = 6.0, residual support = 215.1: O T HB3 LEU 37 - QD1 LEU 37 2.30 +/- 0.12 98.464% * 98.4263% (0.80 6.00 215.08) = 99.998% kept HD3 LYS+ 34 - QD1 LEU 37 5.69 +/- 0.76 0.970% * 0.1142% (0.28 0.02 0.02) = 0.001% HD3 LYS+ 33 - QD1 LEU 37 6.71 +/- 1.04 0.234% * 0.1629% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 37 6.23 +/- 0.49 0.325% * 0.0931% (0.23 0.02 0.02) = 0.000% HB3 GLN 49 - QD1 LEU 37 15.84 +/- 0.65 0.001% * 0.2558% (0.62 0.02 0.02) = 0.000% T HB VAL 73 - QD1 LEU 37 15.73 +/- 0.60 0.001% * 0.1761% (0.43 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 37 16.94 +/- 0.39 0.001% * 0.2680% (0.65 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 37 13.93 +/- 0.41 0.002% * 0.0516% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD1 LEU 37 15.22 +/- 0.43 0.001% * 0.0745% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 18.93 +/- 0.50 0.000% * 0.1040% (0.25 0.02 0.02) = 0.000% QD LYS+ 58 - QD1 LEU 37 18.48 +/- 0.50 0.000% * 0.0662% (0.16 0.02 0.02) = 0.000% T HB2 LEU 57 - QD1 LEU 37 21.83 +/- 0.61 0.000% * 0.1142% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 37 33.92 +/- 8.79 0.000% * 0.0931% (0.23 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1849 (1.73, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.616, support = 6.32, residual support = 215.1: O T HG LEU 37 - QD1 LEU 37 2.10 +/- 0.02 67.865% * 54.1896% (0.65 6.28 215.08) = 72.531% kept O T HB2 LEU 37 - QD1 LEU 37 2.40 +/- 0.12 31.144% * 44.7158% (0.53 6.42 215.08) = 27.466% kept HD2 LYS+ 34 - QD1 LEU 37 4.58 +/- 0.48 0.775% * 0.0966% (0.36 0.02 0.02) = 0.001% HD2 LYS+ 33 - QD1 LEU 37 6.33 +/- 1.34 0.211% * 0.1868% (0.70 0.02 0.02) = 0.001% QB LYS+ 109 - QD1 LEU 37 22.50 +/- 7.89 0.002% * 0.0426% (0.16 0.02 0.02) = 0.000% QD LYS+ 109 - QD1 LEU 37 22.36 +/- 8.08 0.001% * 0.0885% (0.33 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 37 12.77 +/- 0.39 0.001% * 0.0377% (0.14 0.02 0.02) = 0.000% HB VAL 4 - QD1 LEU 37 15.10 +/- 0.57 0.001% * 0.0966% (0.36 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 37 14.48 +/- 0.54 0.001% * 0.0480% (0.18 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 LEU 37 17.00 +/- 0.48 0.000% * 0.0885% (0.33 0.02 0.02) = 0.000% QB LYS+ 92 - QD1 LEU 37 17.89 +/- 0.79 0.000% * 0.1133% (0.43 0.02 0.02) = 0.000% QB LYS+ 119 - QD1 LEU 37 41.93 +/- 9.99 0.000% * 0.1479% (0.56 0.02 0.02) = 0.000% QB LYS+ 120 - QD1 LEU 37 44.37 +/-10.29 0.000% * 0.1479% (0.56 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1850 (1.61, 4.17, 57.08 ppm): 39 chemical-shift based assignments, quality = 0.818, support = 6.0, residual support = 215.1: O T HB3 LEU 37 - HA LEU 37 2.41 +/- 0.15 99.314% * 94.7447% (0.82 6.00 215.08) = 99.999% kept HG2 ARG+ 47 - HA GLU- 89 7.13 +/- 0.87 0.318% * 0.0830% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 89 7.02 +/- 0.87 0.217% * 0.0575% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 37 9.02 +/- 0.78 0.044% * 0.1569% (0.41 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 89 10.58 +/- 1.06 0.018% * 0.2848% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 37 9.04 +/- 0.49 0.040% * 0.1099% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 37 10.23 +/- 0.20 0.018% * 0.0896% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 98 13.00 +/- 1.92 0.006% * 0.1390% (0.36 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 89 13.26 +/- 1.66 0.006% * 0.1271% (0.33 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 98 15.75 +/- 1.70 0.002% * 0.2286% (0.59 0.02 0.02) = 0.000% HB3 GLN 49 - HA LEU 37 17.33 +/- 0.87 0.001% * 0.2463% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 15.72 +/- 0.98 0.001% * 0.1158% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 37 13.68 +/- 0.42 0.003% * 0.0497% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 98 16.11 +/- 2.10 0.002% * 0.0974% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLU- 98 17.89 +/- 2.96 0.002% * 0.0636% (0.16 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 89 19.30 +/- 0.57 0.000% * 0.2984% (0.77 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 37 15.34 +/- 0.49 0.002% * 0.0718% (0.19 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 98 19.83 +/- 1.40 0.000% * 0.2799% (0.72 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 89 21.10 +/- 0.67 0.000% * 0.3653% (0.95 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 89 16.50 +/- 1.07 0.001% * 0.0738% (0.19 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 37 20.53 +/- 0.28 0.000% * 0.2581% (0.67 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 37 19.90 +/- 0.31 0.000% * 0.1696% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 98 18.35 +/- 2.06 0.001% * 0.0794% (0.21 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 89 21.24 +/- 0.68 0.000% * 0.1961% (0.51 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 98 22.77 +/- 2.10 0.000% * 0.2182% (0.56 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 98 21.60 +/- 2.09 0.000% * 0.1502% (0.39 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 98 18.91 +/- 2.46 0.001% * 0.0441% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 89 22.25 +/- 0.70 0.000% * 0.1814% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 89 21.81 +/- 0.70 0.000% * 0.1271% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 22.05 +/- 0.31 0.000% * 0.1002% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 89 22.32 +/- 0.64 0.000% * 0.1036% (0.27 0.02 0.02) = 0.000% QD LYS+ 58 - HA LEU 37 21.94 +/- 0.44 0.000% * 0.0638% (0.17 0.02 0.02) = 0.000% T HB2 LEU 57 - HA LEU 37 24.61 +/- 0.64 0.000% * 0.1099% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 98 24.64 +/- 2.11 0.000% * 0.0887% (0.23 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 98 24.10 +/- 2.29 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 98 28.46 +/- 2.37 0.000% * 0.0974% (0.25 0.02 0.02) = 0.000% T QB ARG+ 115 - HA LEU 37 41.77 +/-10.26 0.000% * 0.0896% (0.23 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 89 52.88 +/-10.64 0.000% * 0.1036% (0.27 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 98 43.68 +/- 4.20 0.000% * 0.0794% (0.21 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.75, 4.17, 57.08 ppm): 27 chemical-shift based assignments, quality = 0.818, support = 6.42, residual support = 215.1: O T HB2 LEU 37 - HA LEU 37 2.51 +/- 0.22 87.599% * 94.8517% (0.82 6.42 215.08) = 99.991% kept O T HG LEU 37 - HA LEU 37 3.65 +/- 0.22 12.173% * 0.0597% (0.17 0.02 215.08) = 0.009% HD2 LYS+ 34 - HA LEU 37 8.23 +/- 0.43 0.077% * 0.2989% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA LEU 37 8.15 +/- 1.52 0.126% * 0.0752% (0.21 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 98 14.21 +/- 1.73 0.005% * 0.2041% (0.56 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 89 15.51 +/- 1.03 0.002% * 0.2913% (0.81 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 98 13.30 +/- 1.75 0.006% * 0.0666% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 37 15.81 +/- 0.27 0.001% * 0.2304% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 98 17.23 +/- 1.93 0.001% * 0.2648% (0.73 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 89 17.00 +/- 0.45 0.001% * 0.2665% (0.74 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 37 17.28 +/- 0.26 0.001% * 0.2519% (0.70 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 37 27.67 +/- 9.48 0.001% * 0.2414% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 98 19.22 +/- 1.87 0.001% * 0.2618% (0.72 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 89 19.35 +/- 0.54 0.000% * 0.3418% (0.95 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 98 19.32 +/- 1.92 0.001% * 0.2618% (0.72 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 89 14.73 +/- 0.49 0.002% * 0.0472% (0.13 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 89 20.94 +/- 0.62 0.000% * 0.3418% (0.95 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 37 20.61 +/- 0.33 0.000% * 0.2956% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 89 22.24 +/- 0.81 0.000% * 0.3456% (0.96 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 98 17.28 +/- 1.69 0.001% * 0.0362% (0.10 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 37 17.68 +/- 0.31 0.001% * 0.0408% (0.11 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 98 19.93 +/- 1.71 0.000% * 0.0529% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 89 21.08 +/- 1.10 0.000% * 0.0869% (0.24 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 98 25.08 +/- 1.78 0.000% * 0.2231% (0.62 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 89 20.51 +/- 0.59 0.000% * 0.0690% (0.19 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 98 28.07 +/- 2.67 0.000% * 0.2139% (0.59 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 89 39.66 +/- 8.38 0.000% * 0.2792% (0.77 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1852 (2.16, 4.17, 57.08 ppm): 30 chemical-shift based assignments, quality = 0.327, support = 2.18, residual support = 8.28: O QG GLU- 98 - HA GLU- 98 2.48 +/- 0.48 68.486% * 52.4950% (0.36 2.15 7.65) = 77.610% kept O QG GLU- 89 - HA GLU- 89 2.93 +/- 0.34 30.722% * 33.7367% (0.21 2.31 10.49) = 22.374% kept T HB2 GLU- 36 - HA LEU 37 5.44 +/- 0.05 0.670% * 0.9838% (0.72 0.02 49.38) = 0.014% QG GLU- 101 - HA GLU- 98 7.87 +/- 1.23 0.101% * 0.4130% (0.30 0.02 0.02) = 0.001% HB ILE 48 - HA GLU- 89 12.73 +/- 0.58 0.004% * 1.2999% (0.96 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 37 14.68 +/- 0.25 0.002% * 1.1241% (0.83 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 98 14.98 +/- 1.56 0.002% * 0.8715% (0.64 0.02 0.02) = 0.000% T HB2 GLU- 36 - HA GLU- 89 16.16 +/- 0.72 0.001% * 1.1377% (0.84 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 98 16.85 +/- 1.93 0.001% * 0.9958% (0.73 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 37 17.41 +/- 4.04 0.002% * 0.4662% (0.34 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 37 17.04 +/- 1.71 0.001% * 0.5520% (0.41 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 37 14.72 +/- 0.79 0.002% * 0.2525% (0.19 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 37 16.41 +/- 1.34 0.001% * 0.3500% (0.26 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 89 21.24 +/- 2.77 0.000% * 0.6384% (0.47 0.02 0.02) = 0.000% HB2 MET 26 - HA LEU 37 16.53 +/- 0.32 0.001% * 0.2525% (0.19 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 89 24.60 +/- 4.72 0.000% * 0.5392% (0.40 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 98 18.51 +/- 2.79 0.001% * 0.2237% (0.16 0.02 0.02) = 0.000% HG LEU 68 - HA LEU 37 18.14 +/- 0.33 0.000% * 0.2525% (0.19 0.02 0.02) = 0.000% HB2 LEU 68 - HA LEU 37 20.03 +/- 0.31 0.000% * 0.3500% (0.26 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 98 19.42 +/- 2.50 0.000% * 0.2237% (0.16 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 98 20.41 +/- 2.45 0.000% * 0.2237% (0.16 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 98 21.01 +/- 2.59 0.000% * 0.3101% (0.23 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 89 22.32 +/- 1.22 0.000% * 0.2920% (0.21 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 89 23.44 +/- 0.83 0.000% * 0.4048% (0.30 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 89 24.62 +/- 0.82 0.000% * 0.4048% (0.30 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 89 24.69 +/- 0.92 0.000% * 0.2920% (0.21 0.02 0.02) = 0.000% HG2 GLU- 3 - HA LEU 37 26.35 +/- 0.32 0.000% * 0.1986% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 98 30.30 +/- 2.08 0.000% * 0.3101% (0.23 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 98 28.00 +/- 2.92 0.000% * 0.1760% (0.13 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 89 31.39 +/- 0.80 0.000% * 0.2297% (0.17 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1853 (1.72, 3.88, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.735, support = 5.71, residual support = 119.4: HG LEU 37 - HA VAL 38 4.18 +/- 1.11 73.037% * 70.9814% (0.80 5.56 119.44) = 88.339% kept HB2 LEU 37 - HA VAL 38 5.22 +/- 0.62 25.334% * 27.0078% (0.25 6.84 119.44) = 11.659% kept QB LYS+ 92 - HB3 SER 45 9.78 +/- 1.71 0.776% * 0.0689% (0.22 0.02 0.02) = 0.001% T HD2 LYS+ 33 - HA VAL 38 11.12 +/- 1.42 0.165% * 0.2552% (0.80 0.02 0.02) = 0.001% T HD2 LYS+ 34 - HA VAL 38 9.24 +/- 0.43 0.465% * 0.0448% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 33 - HB3 SER 45 12.44 +/- 1.10 0.080% * 0.0792% (0.25 0.02 0.02) = 0.000% HG LEU 37 - HB3 SER 45 14.03 +/- 0.94 0.045% * 0.0792% (0.25 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 38 29.77 +/-10.77 0.009% * 0.1955% (0.61 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 SER 45 13.50 +/- 0.72 0.046% * 0.0245% (0.08 0.02 0.02) = 0.000% HB VAL 4 - HA VAL 38 19.50 +/- 0.27 0.005% * 0.2048% (0.64 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 38 20.21 +/- 0.90 0.004% * 0.2219% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 34 - HB3 SER 45 15.40 +/- 0.80 0.021% * 0.0139% (0.04 0.02 0.02) = 0.000% T HB3 LEU 71 - HA VAL 38 20.14 +/- 0.33 0.004% * 0.0395% (0.12 0.02 0.02) = 0.000% T HB3 LEU 71 - HB3 SER 45 18.98 +/- 0.40 0.006% * 0.0122% (0.04 0.02 0.02) = 0.000% QD LYS+ 109 - HB3 SER 45 31.82 +/- 7.07 0.001% * 0.0607% (0.19 0.02 0.02) = 0.000% HB VAL 4 - HB3 SER 45 27.17 +/- 0.54 0.001% * 0.0636% (0.20 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 38 52.23 +/-13.27 0.000% * 0.2469% (0.77 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 38 55.18 +/-13.65 0.000% * 0.2469% (0.77 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 SER 45 55.57 +/- 8.65 0.000% * 0.0766% (0.24 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 SER 45 58.59 +/- 9.43 0.000% * 0.0766% (0.24 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1854 (1.73, 0.86, 23.43 ppm): 13 chemical-shift based assignments, quality = 0.11, support = 6.6, residual support = 215.1: O T HG LEU 37 - QD2 LEU 37 2.11 +/- 0.02 66.497% * 49.0375% (0.11 6.56 215.08) = 67.631% kept O T HB2 LEU 37 - QD2 LEU 37 2.46 +/- 0.36 31.242% * 49.9455% (0.11 6.68 215.08) = 32.363% kept HD2 LYS+ 34 - QD2 LEU 37 4.88 +/- 1.49 1.631% * 0.1083% (0.08 0.02 0.02) = 0.004% HD2 LYS+ 33 - QD2 LEU 37 6.38 +/- 2.43 0.624% * 0.1648% (0.12 0.02 0.02) = 0.002% T QD1 LEU 71 - QD2 LEU 37 12.10 +/- 1.04 0.002% * 0.0458% (0.03 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 37 13.19 +/- 0.61 0.001% * 0.0572% (0.04 0.02 0.02) = 0.000% HB VAL 4 - QD2 LEU 37 15.09 +/- 1.05 0.001% * 0.0772% (0.06 0.02 0.02) = 0.000% QD LYS+ 109 - QD2 LEU 37 23.37 +/- 8.12 0.001% * 0.0702% (0.05 0.02 0.02) = 0.000% T HB3 LEU 71 - QD2 LEU 37 15.98 +/- 1.13 0.000% * 0.1002% (0.07 0.02 0.02) = 0.000% QB LYS+ 92 - QD2 LEU 37 16.61 +/- 1.00 0.000% * 0.0923% (0.07 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 37 23.49 +/- 7.88 0.001% * 0.0513% (0.04 0.02 0.02) = 0.000% QB LYS+ 119 - QD2 LEU 37 42.63 +/-10.24 0.000% * 0.1248% (0.09 0.02 0.02) = 0.000% QB LYS+ 120 - QD2 LEU 37 45.08 +/-10.60 0.000% * 0.1248% (0.09 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1855 (4.23, 0.89, 62.90 ppm): 20 chemical-shift based assignments, quality = 0.146, support = 0.0169, residual support = 0.0861: HA LYS+ 99 - QG1 VAL 97 5.87 +/- 0.80 57.086% * 0.4440% (0.03 0.02 0.21) = 35.876% kept HA GLU- 94 - QG1 VAL 97 7.13 +/- 1.50 28.892% * 0.6407% (0.04 0.02 0.02) = 26.199% kept HB THR 85 - QG2 VAL 38 11.75 +/- 0.83 0.961% * 11.4006% (0.77 0.02 0.02) = 15.505% kept HA GLU- 101 - QG1 VAL 97 9.03 +/- 1.21 5.156% * 0.9369% (0.06 0.02 0.02) = 6.837% kept HA MET 26 - QG2 VAL 38 14.14 +/- 0.18 0.298% * 9.2104% (0.62 0.02 0.02) = 3.885% HA MET 26 - QG1 VAL 97 13.27 +/- 3.07 2.609% * 0.6407% (0.04 0.02 0.02) = 2.366% HA LYS+ 92 - QG1 VAL 97 10.85 +/- 2.55 3.062% * 0.4440% (0.03 0.02 0.02) = 1.924% HA LYS+ 92 - QG2 VAL 38 15.85 +/- 1.05 0.165% * 6.3832% (0.43 0.02 0.02) = 1.488% HA GLU- 3 - QG2 VAL 38 18.65 +/- 0.17 0.057% * 13.9557% (0.95 0.02 0.02) = 1.127% HA GLU- 94 - QG2 VAL 38 17.57 +/- 0.86 0.085% * 9.2104% (0.62 0.02 0.02) = 1.108% HB THR 85 - QG1 VAL 97 12.94 +/- 2.74 0.874% * 0.7930% (0.05 0.02 0.02) = 0.981% HA GLU- 101 - QG2 VAL 38 20.17 +/- 3.36 0.041% * 13.4682% (0.91 0.02 0.02) = 0.782% HA LEU 71 - QG2 VAL 38 16.73 +/- 0.35 0.107% * 3.9586% (0.27 0.02 0.02) = 0.602% HA LYS+ 99 - QG2 VAL 38 19.27 +/- 2.67 0.061% * 6.3832% (0.43 0.02 0.02) = 0.551% HB THR 2 - QG2 VAL 38 18.81 +/- 0.75 0.057% * 6.3832% (0.43 0.02 0.02) = 0.518% HA LEU 71 - QG1 VAL 97 14.67 +/- 2.11 0.423% * 0.2754% (0.02 0.02 0.02) = 0.165% HA GLU- 3 - QG1 VAL 97 22.34 +/- 3.07 0.035% * 0.9708% (0.07 0.02 0.02) = 0.048% HA ALA 116 - QG2 VAL 38 44.22 +/-11.31 0.001% * 13.1430% (0.89 0.02 0.02) = 0.021% HB THR 2 - QG1 VAL 97 23.03 +/- 3.13 0.029% * 0.4440% (0.03 0.02 0.02) = 0.018% HA ALA 116 - QG1 VAL 97 44.78 +/- 4.92 0.000% * 0.9143% (0.06 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 18 structures by 0.98 A, eliminated. Peak unassigned. Peak 1856 (7.34, 3.88, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.794, support = 8.43, residual support = 121.4: O HN VAL 38 - HA VAL 38 2.81 +/- 0.01 98.768% * 99.1365% (0.79 8.43 121.37) = 99.998% kept HN THR 41 - HA VAL 38 6.76 +/- 0.16 0.519% * 0.1901% (0.64 0.02 0.02) = 0.001% QE PHE 16 - HA VAL 38 7.38 +/- 0.46 0.328% * 0.1724% (0.58 0.02 0.02) = 0.001% HN THR 41 - HB3 SER 45 8.12 +/- 0.80 0.212% * 0.0590% (0.20 0.02 7.08) = 0.000% HN THR 14 - HA VAL 38 9.18 +/- 0.34 0.084% * 0.0592% (0.20 0.02 0.02) = 0.000% HD22 ASN 12 - HA VAL 38 11.32 +/- 1.07 0.027% * 0.1815% (0.61 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 SER 45 10.69 +/- 1.25 0.042% * 0.0563% (0.19 0.02 0.02) = 0.000% HN VAL 38 - HB3 SER 45 12.61 +/- 0.69 0.013% * 0.0730% (0.25 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 17.93 +/- 0.85 0.002% * 0.0535% (0.18 0.02 0.02) = 0.000% HN THR 14 - HB3 SER 45 15.26 +/- 0.73 0.004% * 0.0184% (0.06 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1857 (7.79, 3.88, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.401, support = 6.37, residual support = 76.6: O HN SER 45 - HB3 SER 45 3.66 +/- 0.13 86.683% * 20.8780% (0.24 6.04 56.81) = 68.310% kept HN LEU 37 - HA VAL 38 5.19 +/- 0.07 10.672% * 78.6308% (0.76 7.06 119.44) = 31.675% kept HN GLU- 36 - HA VAL 38 6.69 +/- 0.07 2.349% * 0.1522% (0.52 0.02 22.79) = 0.013% HN SER 45 - HA VAL 38 12.85 +/- 0.19 0.047% * 0.2226% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - HB3 SER 45 10.48 +/- 0.57 0.161% * 0.0473% (0.16 0.02 0.02) = 0.000% HN LEU 37 - HB3 SER 45 11.59 +/- 0.61 0.088% * 0.0691% (0.24 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1858 (8.31, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 7.9, residual support = 71.6: O HN VAL 39 - HA VAL 38 3.60 +/- 0.02 98.393% * 98.6924% (0.72 7.90 71.61) = 99.999% kept HN ASP- 83 - HB3 SER 45 7.95 +/- 0.73 1.001% * 0.0193% (0.06 0.02 0.02) = 0.000% HN ASP- 83 - HA VAL 38 10.26 +/- 0.41 0.188% * 0.0621% (0.18 0.02 0.02) = 0.000% HN VAL 39 - HB3 SER 45 10.89 +/- 0.74 0.140% * 0.0776% (0.22 0.02 0.02) = 0.000% HN MET 102 - HB3 SER 45 18.38 +/- 5.90 0.086% * 0.0693% (0.20 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 38 17.32 +/- 0.24 0.008% * 0.2328% (0.67 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 45 20.11 +/- 6.58 0.090% * 0.0193% (0.06 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 17.07 +/- 5.13 0.067% * 0.0193% (0.06 0.02 0.02) = 0.000% HN LEU 28 - HB3 SER 45 15.79 +/- 0.46 0.014% * 0.0723% (0.21 0.02 0.02) = 0.000% HN MET 102 - HA VAL 38 24.05 +/- 4.85 0.003% * 0.2232% (0.64 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 22.76 +/- 0.44 0.002% * 0.1915% (0.55 0.02 0.02) = 0.000% HN SER 103 - HA VAL 38 24.52 +/- 5.70 0.003% * 0.0621% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 38 23.65 +/- 3.40 0.002% * 0.0621% (0.18 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 22.69 +/- 0.49 0.002% * 0.0430% (0.12 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 25.02 +/- 0.34 0.001% * 0.0594% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 40.02 +/-12.48 0.000% * 0.0621% (0.18 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 26.32 +/- 0.41 0.001% * 0.0133% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 43.37 +/- 8.30 0.000% * 0.0193% (0.06 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1859 (4.27, 2.06, 33.13 ppm): 16 chemical-shift based assignments, quality = 0.804, support = 3.25, residual support = 34.2: HA LEU 35 - HB VAL 38 2.03 +/- 0.13 99.827% * 97.3049% (0.80 3.25 34.21) = 100.000% kept HA GLU- 94 - HB VAL 97 7.38 +/- 1.45 0.092% * 0.0382% (0.05 0.02 0.02) = 0.000% HB THR 62 - HB VAL 97 10.58 +/- 1.54 0.017% * 0.1300% (0.17 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 97 10.51 +/- 2.77 0.059% * 0.0306% (0.04 0.02 0.02) = 0.000% HB THR 62 - HB VAL 38 16.95 +/- 1.16 0.000% * 0.5680% (0.76 0.02 0.02) = 0.000% HA MET 26 - HB VAL 38 15.41 +/- 0.19 0.001% * 0.1670% (0.22 0.02 0.02) = 0.000% HA MET 26 - HB VAL 97 15.35 +/- 3.03 0.002% * 0.0382% (0.05 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 97 16.37 +/- 2.03 0.001% * 0.0889% (0.12 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 38 16.09 +/- 0.23 0.000% * 0.1337% (0.18 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 38 19.70 +/- 0.32 0.000% * 0.3885% (0.52 0.02 0.02) = 0.000% HA LEU 35 - HB VAL 97 18.82 +/- 2.67 0.000% * 0.1371% (0.18 0.02 0.02) = 0.000% HA GLU- 94 - HB VAL 38 20.49 +/- 1.07 0.000% * 0.1670% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 38 34.89 +/-11.03 0.000% * 0.2692% (0.36 0.02 0.02) = 0.000% HA THR 111 - HB VAL 38 39.24 +/-11.50 0.000% * 0.3885% (0.52 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 97 35.87 +/- 3.16 0.000% * 0.0616% (0.08 0.02 0.02) = 0.000% HA THR 111 - HB VAL 97 41.25 +/- 4.67 0.000% * 0.0889% (0.12 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 7.22, residual support = 121.4: O HN VAL 38 - HB VAL 38 2.02 +/- 0.08 99.900% * 99.0896% (0.78 7.22 121.37) = 100.000% kept HN THR 41 - HB VAL 38 7.02 +/- 0.24 0.061% * 0.2744% (0.78 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 38 8.23 +/- 0.39 0.023% * 0.1384% (0.39 0.02 0.02) = 0.000% HN THR 14 - HB VAL 38 9.48 +/- 0.30 0.010% * 0.1275% (0.36 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 38 10.76 +/- 0.79 0.005% * 0.1496% (0.42 0.02 0.02) = 0.000% HN THR 41 - HB VAL 97 18.88 +/- 2.65 0.000% * 0.0628% (0.18 0.02 0.02) = 0.000% HN VAL 38 - HB VAL 97 19.64 +/- 2.63 0.000% * 0.0628% (0.18 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 97 21.80 +/- 2.46 0.000% * 0.0342% (0.10 0.02 0.02) = 0.000% HN THR 14 - HB VAL 97 25.82 +/- 2.45 0.000% * 0.0292% (0.08 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 97 26.11 +/- 2.35 0.000% * 0.0317% (0.09 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1861 (8.31, 2.06, 33.13 ppm): 18 chemical-shift based assignments, quality = 0.723, support = 7.07, residual support = 71.6: HN VAL 39 - HB VAL 38 3.10 +/- 0.15 99.687% * 98.6484% (0.72 7.07 71.61) = 100.000% kept HN LEU 28 - HB VAL 97 11.56 +/- 2.51 0.131% * 0.0595% (0.15 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 38 9.69 +/- 0.42 0.111% * 0.0693% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 38 14.56 +/- 0.27 0.010% * 0.2599% (0.67 0.02 0.02) = 0.000% HN MET 102 - HB VAL 97 14.30 +/- 1.13 0.012% * 0.0570% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 97 12.23 +/- 1.12 0.035% * 0.0159% (0.04 0.02 0.02) = 0.000% HN MET 102 - HB VAL 38 23.33 +/- 4.57 0.001% * 0.2492% (0.65 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 38 20.71 +/- 0.42 0.001% * 0.2138% (0.55 0.02 0.02) = 0.000% HN VAL 39 - HB VAL 97 19.52 +/- 2.64 0.002% * 0.0638% (0.17 0.02 0.02) = 0.000% HN SER 103 - HB VAL 38 24.15 +/- 5.29 0.001% * 0.0693% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 38 22.72 +/- 3.17 0.001% * 0.0693% (0.18 0.02 0.02) = 0.000% HN SER 103 - HB VAL 97 17.49 +/- 1.28 0.004% * 0.0159% (0.04 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 38 20.76 +/- 0.44 0.001% * 0.0480% (0.12 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 97 19.65 +/- 2.51 0.002% * 0.0159% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 38 40.90 +/-11.76 0.000% * 0.0693% (0.18 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 97 28.40 +/- 1.99 0.000% * 0.0489% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 97 29.86 +/- 2.07 0.000% * 0.0110% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 97 43.19 +/- 4.90 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1862 (7.34, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.931, support = 7.3, residual support = 121.3: HN VAL 38 - QG2 VAL 38 3.33 +/- 0.19 87.258% * 99.2501% (0.93 7.30 121.37) = 99.975% kept HN THR 41 - QG2 VAL 38 5.79 +/- 0.32 3.169% * 0.2719% (0.93 0.02 0.02) = 0.010% QE PHE 16 - QG2 VAL 38 5.37 +/- 0.42 6.108% * 0.1371% (0.47 0.02 0.02) = 0.010% HN THR 14 - QG2 VAL 38 5.97 +/- 0.24 2.755% * 0.1263% (0.43 0.02 0.02) = 0.004% HD22 ASN 12 - QG2 VAL 38 7.59 +/- 0.62 0.683% * 0.1482% (0.51 0.02 0.02) = 0.001% HN THR 41 - QG1 VAL 97 15.76 +/- 2.27 0.012% * 0.0189% (0.06 0.02 0.02) = 0.000% HN VAL 38 - QG1 VAL 97 16.49 +/- 2.10 0.008% * 0.0189% (0.06 0.02 0.02) = 0.000% HD22 ASN 12 - QG1 VAL 97 18.50 +/- 2.27 0.005% * 0.0103% (0.04 0.02 0.02) = 0.000% HN THR 14 - QG1 VAL 97 21.79 +/- 2.14 0.001% * 0.0088% (0.03 0.02 0.02) = 0.000% QE PHE 16 - QG1 VAL 97 21.95 +/- 1.99 0.001% * 0.0095% (0.03 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1863 (7.84, 0.89, 62.90 ppm): 4 chemical-shift based assignments, quality = 0.0487, support = 3.61, residual support = 38.6: HN VAL 97 - QG1 VAL 97 2.83 +/- 0.23 99.995% * 84.4030% (0.05 3.61 38.63) = 100.000% kept HN GLY 53 - QG2 VAL 38 16.77 +/- 0.59 0.003% * 8.2996% (0.87 0.02 0.02) = 0.000% HN VAL 97 - QG2 VAL 38 18.15 +/- 1.28 0.002% * 6.7201% (0.70 0.02 0.02) = 0.000% HN GLY 53 - QG1 VAL 97 23.85 +/- 2.00 0.000% * 0.5773% (0.06 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1864 (8.32, 0.89, 62.90 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 7.75, residual support = 71.6: HN VAL 39 - QG2 VAL 38 2.65 +/- 0.42 99.339% * 98.7868% (0.97 7.75 71.61) = 100.000% kept HN ASP- 83 - QG2 VAL 38 7.06 +/- 0.40 0.336% * 0.1143% (0.43 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 38 13.01 +/- 0.23 0.010% * 0.2526% (0.96 0.02 0.02) = 0.000% HN LEU 28 - QG1 VAL 97 10.50 +/- 2.28 0.094% * 0.0176% (0.07 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 97 9.09 +/- 1.21 0.128% * 0.0079% (0.03 0.02 0.02) = 0.000% HN ASN 88 - QG2 VAL 38 11.54 +/- 0.40 0.018% * 0.0446% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 38 16.15 +/- 0.34 0.003% * 0.2353% (0.89 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 97 10.67 +/- 1.32 0.056% * 0.0093% (0.04 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 38 20.83 +/- 4.04 0.001% * 0.1341% (0.51 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 38 20.30 +/- 2.94 0.001% * 0.1143% (0.43 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 38 19.22 +/- 0.16 0.001% * 0.0636% (0.24 0.02 0.02) = 0.000% HN VAL 39 - QG1 VAL 97 16.41 +/- 2.14 0.003% * 0.0177% (0.07 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 38 23.92 +/- 6.69 0.001% * 0.0446% (0.17 0.02 0.02) = 0.000% HN ASP- 83 - QG1 VAL 97 16.63 +/- 2.31 0.003% * 0.0079% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 38 35.17 +/-10.25 0.000% * 0.1143% (0.43 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 97 17.07 +/- 2.85 0.003% * 0.0031% (0.01 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 97 18.56 +/- 1.78 0.002% * 0.0031% (0.01 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 97 21.61 +/- 3.30 0.001% * 0.0044% (0.02 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 97 24.50 +/- 1.97 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 97 34.97 +/- 4.04 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1865 (8.31, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.875, support = 0.0196, residual support = 70.0: HN VAL 39 - QG1 VAL 38 4.23 +/- 0.05 95.592% * 8.0463% (0.89 0.02 71.61) = 97.755% kept HN LEU 28 - QG2 THR 62 7.90 +/- 0.40 2.370% * 5.1591% (0.57 0.02 19.74) = 1.554% HN ASP- 83 - QG1 VAL 38 9.51 +/- 0.35 0.757% * 1.9975% (0.22 0.02 0.02) = 0.192% HN LEU 28 - QG1 VAL 38 13.47 +/- 0.43 0.092% * 7.4939% (0.83 0.02 0.02) = 0.088% HN VAL 39 - QG2 THR 62 13.31 +/- 0.79 0.107% * 5.5393% (0.62 0.02 0.02) = 0.075% HN MET 102 - QG2 THR 106 14.04 +/- 0.89 0.078% * 6.6465% (0.74 0.02 0.02) = 0.066% HN SER 103 - QG2 THR 106 11.48 +/- 0.55 0.250% * 1.8480% (0.21 0.02 0.02) = 0.059% HN ASP- 83 - QG2 THR 62 11.17 +/- 0.86 0.323% * 1.3751% (0.15 0.02 0.02) = 0.056% HN GLN 56 - QG2 THR 62 14.14 +/- 0.06 0.068% * 4.2427% (0.47 0.02 0.02) = 0.037% HN ASP- 112 - QG2 THR 106 13.15 +/- 1.64 0.140% * 1.8480% (0.21 0.02 0.02) = 0.033% HN VAL 39 - QG2 THR 106 24.87 +/- 7.92 0.018% * 7.4442% (0.83 0.02 0.02) = 0.017% HN GLN 56 - QG1 VAL 38 17.53 +/- 0.47 0.019% * 6.1629% (0.69 0.02 0.02) = 0.015% HN MET 102 - QG1 VAL 38 20.73 +/- 3.76 0.014% * 7.1841% (0.80 0.02 0.02) = 0.012% HN MET 102 - QG2 THR 62 20.01 +/- 2.64 0.014% * 4.9458% (0.55 0.02 0.02) = 0.009% HN GLU- 101 - QG2 THR 106 16.58 +/- 0.96 0.028% * 1.8480% (0.21 0.02 0.02) = 0.007% HN ASP- 55 - QG2 THR 62 15.66 +/- 0.09 0.037% * 0.9530% (0.11 0.02 0.02) = 0.004% HN SER 103 - QG1 VAL 38 21.24 +/- 4.37 0.015% * 1.9975% (0.22 0.02 0.02) = 0.004% HN GLU- 101 - QG2 THR 62 18.41 +/- 2.34 0.021% * 1.3751% (0.15 0.02 0.02) = 0.004% HN ASP- 55 - QG1 VAL 38 17.34 +/- 0.53 0.020% * 1.3843% (0.15 0.02 0.02) = 0.004% HN ASP- 83 - QG2 THR 106 27.85 +/- 8.07 0.011% * 1.8480% (0.21 0.02 0.02) = 0.003% HN GLU- 101 - QG1 VAL 38 20.34 +/- 2.52 0.010% * 1.9975% (0.22 0.02 0.02) = 0.003% HN LEU 28 - QG2 THR 106 27.63 +/- 4.20 0.002% * 6.9332% (0.77 0.02 0.02) = 0.002% HN SER 103 - QG2 THR 62 22.15 +/- 3.10 0.008% * 1.3751% (0.15 0.02 0.02) = 0.001% HN ASP- 112 - QG1 VAL 38 33.86 +/-10.50 0.004% * 1.9975% (0.22 0.02 0.02) = 0.001% HN GLN 56 - QG2 THR 106 39.49 +/- 6.67 0.000% * 5.7017% (0.63 0.02 0.02) = 0.000% HN ASP- 55 - QG2 THR 106 39.84 +/- 6.92 0.000% * 1.2807% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 62 41.16 +/- 6.59 0.000% * 1.3751% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 18 structures by 0.16 A, eliminated. Peak unassigned. Peak 1866 (8.03, 1.00, 63.22 ppm): 18 chemical-shift based assignments, quality = 0.453, support = 0.0196, residual support = 3.77: HN LYS+ 92 - QG2 THR 62 5.17 +/- 1.44 32.819% * 7.6962% (0.62 0.02 0.02) = 61.207% kept HN LYS+ 109 - QG2 THR 106 4.86 +/- 1.38 52.774% * 2.0197% (0.16 0.02 0.02) = 25.829% kept HN LEU 35 - QG1 VAL 38 5.40 +/- 0.39 11.777% * 3.8474% (0.31 0.02 34.21) = 10.980% kept HN PHE 91 - QG2 THR 62 6.96 +/- 0.55 2.148% * 2.1398% (0.17 0.02 0.02) = 1.114% HN ASP- 44 - QG2 THR 62 10.46 +/- 0.81 0.210% * 8.5056% (0.68 0.02 0.02) = 0.433% HN ASP- 44 - QG1 VAL 38 11.66 +/- 0.39 0.097% * 12.3549% (0.99 0.02 0.02) = 0.291% HN LEU 35 - QG2 THR 62 11.30 +/- 0.74 0.129% * 2.6487% (0.21 0.02 0.02) = 0.083% HN LYS+ 92 - QG1 VAL 38 17.68 +/- 1.13 0.007% * 11.1792% (0.89 0.02 0.02) = 0.019% HN VAL 114 - QG2 THR 106 17.76 +/- 1.76 0.011% * 5.1704% (0.41 0.02 0.02) = 0.014% HN PHE 91 - QG1 VAL 38 15.83 +/- 0.55 0.015% * 3.1082% (0.25 0.02 0.02) = 0.012% HN ASP- 44 - QG2 THR 106 22.77 +/- 5.11 0.004% * 11.4304% (0.91 0.02 0.02) = 0.011% HN LEU 35 - QG2 THR 106 24.83 +/- 6.44 0.003% * 3.5595% (0.28 0.02 0.02) = 0.003% HN LYS+ 92 - QG2 THR 106 31.03 +/- 5.35 0.001% * 10.3427% (0.83 0.02 0.02) = 0.002% HN LYS+ 109 - QG1 VAL 38 28.24 +/- 8.96 0.003% * 2.1830% (0.17 0.02 0.02) = 0.002% HN PHE 91 - QG2 THR 106 30.23 +/- 6.27 0.001% * 2.8756% (0.23 0.02 0.02) = 0.001% HN VAL 114 - QG1 VAL 38 37.64 +/-11.19 0.001% * 5.5886% (0.45 0.02 0.02) = 0.001% HN LYS+ 109 - QG2 THR 62 34.57 +/- 4.75 0.000% * 1.5029% (0.12 0.02 0.02) = 0.000% HN VAL 114 - QG2 THR 62 45.03 +/- 7.45 0.000% * 3.8474% (0.31 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1867 (7.34, 1.00, 63.22 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 7.21, residual support = 121.4: HN VAL 38 - QG1 VAL 38 3.00 +/- 0.26 94.958% * 97.7800% (0.96 7.21 121.37) = 99.992% kept QE PHE 16 - QG1 VAL 38 5.51 +/- 0.57 4.014% * 0.1368% (0.49 0.02 0.02) = 0.006% HN THR 41 - QG1 VAL 38 7.33 +/- 0.14 0.484% * 0.2712% (0.96 0.02 0.02) = 0.001% HN THR 14 - QG1 VAL 38 7.93 +/- 0.55 0.382% * 0.1260% (0.45 0.02 0.02) = 0.001% HD22 ASN 12 - QG1 VAL 38 10.05 +/- 0.66 0.084% * 0.1479% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 THR 62 11.74 +/- 1.12 0.033% * 0.1018% (0.36 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 62 13.47 +/- 0.88 0.013% * 0.1867% (0.66 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 62 14.21 +/- 0.79 0.010% * 0.1867% (0.66 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 106 24.14 +/- 8.17 0.007% * 0.2510% (0.89 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 106 24.08 +/- 7.74 0.003% * 0.2510% (0.89 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 62 15.38 +/- 0.71 0.006% * 0.0868% (0.31 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 62 17.10 +/- 0.74 0.003% * 0.0942% (0.33 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 106 27.12 +/- 8.50 0.001% * 0.1266% (0.45 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 106 30.44 +/- 9.07 0.001% * 0.1166% (0.41 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 THR 106 29.99 +/- 8.01 0.001% * 0.1368% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.841, support = 0.02, residual support = 7.16: HA VAL 82 - HA VAL 39 5.18 +/- 0.60 99.829% * 22.8749% (0.84 0.02 7.17) = 99.893% kept HB2 SER 27 - HA VAL 39 19.12 +/- 0.29 0.048% * 17.6377% (0.65 0.02 0.02) = 0.037% T HA ASP- 55 - HA VAL 39 20.02 +/- 0.44 0.035% * 15.8532% (0.58 0.02 0.02) = 0.024% T HA SER 95 - HA VAL 39 21.04 +/- 0.75 0.029% * 14.9300% (0.55 0.02 0.02) = 0.019% T HA ASP- 75 - HA VAL 39 20.38 +/- 0.27 0.032% * 10.3471% (0.38 0.02 0.02) = 0.015% HA LYS+ 109 - HA VAL 39 36.08 +/-11.59 0.022% * 11.2338% (0.41 0.02 0.02) = 0.011% HA THR 111 - HA VAL 39 40.50 +/-11.96 0.005% * 7.1233% (0.26 0.02 0.02) = 0.002% Distance limit 3.82 A violated in 20 structures by 1.36 A, eliminated. Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.721, support = 5.39, residual support = 54.1: HN THR 41 - HA VAL 39 4.12 +/- 0.06 69.833% * 41.9084% (0.68 5.24 48.13) = 74.317% kept HN VAL 38 - HA VAL 39 5.19 +/- 0.03 17.493% * 57.7439% (0.84 5.83 71.61) = 25.650% kept HD22 ASN 12 - HA VAL 39 6.95 +/- 1.34 5.039% * 0.1527% (0.65 0.02 1.16) = 0.020% HN THR 14 - HA VAL 39 6.18 +/- 0.21 6.283% * 0.0498% (0.21 0.02 0.02) = 0.008% QE PHE 16 - HA VAL 39 8.04 +/- 0.46 1.352% * 0.1451% (0.62 0.02 0.02) = 0.005% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 6.85, residual support = 78.7: O HN GLY 40 - HA VAL 39 3.50 +/- 0.03 99.998% * 99.4961% (0.71 6.85 78.68) = 100.000% kept HN VAL 97 - HA VAL 39 21.65 +/- 1.37 0.002% * 0.1560% (0.38 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 39 57.32 +/-14.08 0.000% * 0.3479% (0.85 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1871 (8.30, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 6.18, residual support = 86.5: O HN VAL 39 - HA VAL 39 2.88 +/- 0.01 99.995% * 98.7248% (0.58 6.18 86.45) = 100.000% kept HN LEU 28 - HA VAL 39 17.38 +/- 0.35 0.002% * 0.2823% (0.52 0.02 0.02) = 0.000% HN MET 102 - HA VAL 39 24.32 +/- 5.28 0.001% * 0.4492% (0.82 0.02 0.02) = 0.000% HN SER 103 - HA VAL 39 25.09 +/- 6.22 0.001% * 0.1914% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 39 21.24 +/- 0.35 0.001% * 0.2087% (0.38 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 39 21.54 +/- 0.35 0.001% * 0.1437% (0.26 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1872 (8.40, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 0.02, residual support = 3.55: HN ALA 13 - HA VAL 39 5.35 +/- 0.25 99.759% * 15.9978% (0.48 0.02 3.55) = 99.805% kept HN LEU 50 - HA VAL 39 15.93 +/- 0.33 0.146% * 8.7215% (0.26 0.02 0.02) = 0.080% HN GLU- 98 - HA VAL 39 21.78 +/- 2.13 0.030% * 26.0845% (0.78 0.02 0.02) = 0.049% HN SER 95 - HA VAL 39 19.72 +/- 0.94 0.042% * 17.1388% (0.52 0.02 0.02) = 0.045% HN ARG+ 110 - HA VAL 39 37.28 +/-11.63 0.011% * 27.6975% (0.83 0.02 0.02) = 0.019% HN VAL 4 - HA VAL 39 24.15 +/- 0.23 0.012% * 4.3599% (0.13 0.02 0.02) = 0.003% Distance limit 4.42 A violated in 20 structures by 0.93 A, eliminated. Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.478, support = 6.5, residual support = 49.9: HN THR 41 - HB VAL 39 3.10 +/- 0.73 87.643% * 54.6136% (0.48 6.59 48.13) = 92.609% kept HN VAL 38 - HB VAL 39 4.90 +/- 0.14 8.456% * 45.1354% (0.48 5.44 71.61) = 7.384% kept HD22 ASN 12 - HB VAL 39 7.06 +/- 1.36 2.735% * 0.0904% (0.26 0.02 1.16) = 0.005% HN THR 14 - HB VAL 39 8.11 +/- 0.72 0.965% * 0.0770% (0.22 0.02 0.02) = 0.001% QE PHE 16 - HB VAL 39 10.12 +/- 0.71 0.200% * 0.0836% (0.24 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 7.64, residual support = 78.7: HN GLY 40 - HB VAL 39 3.48 +/- 0.43 99.995% * 99.7054% (0.49 7.64 78.68) = 100.000% kept HN VAL 97 - HB VAL 39 18.95 +/- 1.50 0.005% * 0.0586% (0.11 0.02 0.02) = 0.000% HN LYS+ 118 - HB VAL 39 57.41 +/-13.02 0.000% * 0.2360% (0.44 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 7.05, residual support = 86.5: O HN VAL 39 - HB VAL 39 2.49 +/- 0.12 99.996% * 98.8812% (0.34 7.05 86.45) = 100.000% kept HN LEU 28 - HB VAL 39 15.15 +/- 0.39 0.002% * 0.2477% (0.30 0.02 0.02) = 0.000% HN MET 102 - HB VAL 39 22.28 +/- 5.13 0.001% * 0.3941% (0.48 0.02 0.02) = 0.000% HN SER 103 - HB VAL 39 23.31 +/- 6.00 0.001% * 0.1679% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 39 20.97 +/- 0.81 0.000% * 0.1831% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 39 21.51 +/- 0.89 0.000% * 0.1260% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.26, residual support = 55.7: HN THR 41 - QG1 VAL 39 3.49 +/- 1.10 54.084% * 55.9924% (0.84 6.74 48.13) = 67.483% kept HN VAL 38 - QG1 VAL 39 3.94 +/- 0.14 33.324% * 43.7559% (0.84 5.27 71.61) = 32.493% kept HD22 ASN 12 - QG1 VAL 39 5.57 +/- 0.75 7.849% * 0.0906% (0.46 0.02 1.16) = 0.016% HN THR 14 - QG1 VAL 39 6.35 +/- 0.95 3.976% * 0.0772% (0.39 0.02 0.02) = 0.007% QE PHE 16 - QG1 VAL 39 8.04 +/- 0.86 0.767% * 0.0838% (0.42 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.682, support = 0.0197, residual support = 0.0197: HN LYS+ 33 - QG1 VAL 39 7.52 +/- 0.31 97.718% * 44.5772% (0.69 0.02 0.02) = 98.410% kept HN VAL 73 - QG1 VAL 39 15.27 +/- 0.48 1.480% * 38.2403% (0.59 0.02 0.02) = 1.279% HN GLY 72 - QG1 VAL 39 16.87 +/- 0.42 0.802% * 17.1825% (0.27 0.02 0.02) = 0.311% Distance limit 4.33 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 6.09, residual support = 86.5: HN VAL 39 - QG1 VAL 39 2.15 +/- 0.15 98.176% * 98.7826% (0.78 6.09 86.45) = 99.998% kept HN ASP- 83 - QG1 VAL 39 4.26 +/- 0.22 1.817% * 0.0805% (0.19 0.02 10.00) = 0.002% HN LEU 28 - QG1 VAL 39 12.11 +/- 0.32 0.003% * 0.3019% (0.72 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 39 19.03 +/- 4.36 0.001% * 0.2894% (0.69 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 39 16.59 +/- 0.96 0.001% * 0.2483% (0.59 0.02 0.02) = 0.000% HN SER 103 - QG1 VAL 39 19.95 +/- 4.99 0.001% * 0.0805% (0.19 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 39 18.33 +/- 3.36 0.000% * 0.0805% (0.19 0.02 0.02) = 0.000% HN ASP- 55 - QG1 VAL 39 17.01 +/- 0.97 0.000% * 0.0558% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 39 35.53 +/- 9.30 0.000% * 0.0805% (0.19 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 7.26, residual support = 78.7: HN GLY 40 - QG1 VAL 39 3.44 +/- 0.83 99.982% * 99.5245% (0.72 7.26 78.68) = 100.000% kept HN VAL 97 - QG1 VAL 39 15.84 +/- 1.17 0.018% * 0.1472% (0.39 0.02 0.02) = 0.000% HN LYS+ 118 - QG1 VAL 39 48.23 +/-11.03 0.000% * 0.3283% (0.87 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1880 (7.34, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 7.77, residual support = 48.1: HN THR 41 - QG2 VAL 39 2.63 +/- 0.20 83.311% * 99.2334% (0.97 7.77 48.13) = 99.974% kept HD22 ASN 12 - QG2 VAL 39 4.21 +/- 1.20 12.972% * 0.1392% (0.53 0.02 1.16) = 0.022% HN VAL 38 - QG2 VAL 39 5.86 +/- 0.03 0.708% * 0.2554% (0.97 0.02 71.61) = 0.002% HN THR 14 - QG2 VAL 39 5.68 +/- 0.26 0.951% * 0.1186% (0.45 0.02 0.02) = 0.001% HN THR 14 - QG2 THR 10 5.50 +/- 0.08 1.024% * 0.0165% (0.06 0.02 2.81) = 0.000% HD22 ASN 12 - QG2 THR 10 6.48 +/- 0.94 0.768% * 0.0193% (0.07 0.02 12.19) = 0.000% QE PHE 16 - QG2 VAL 39 8.45 +/- 0.45 0.090% * 0.1288% (0.49 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 10 7.71 +/- 0.20 0.142% * 0.0179% (0.07 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 10 10.67 +/- 0.28 0.020% * 0.0354% (0.13 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 10 11.13 +/- 0.23 0.015% * 0.0354% (0.13 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1881 (7.86, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.47, residual support = 78.7: HN GLY 40 - QG2 VAL 39 3.96 +/- 0.08 99.759% * 99.1611% (0.61 7.47 78.68) = 100.000% kept HN GLY 40 - QG2 THR 10 11.05 +/- 0.23 0.215% * 0.0368% (0.08 0.02 0.02) = 0.000% HN VAL 97 - QG2 VAL 39 16.56 +/- 1.09 0.021% * 0.3005% (0.69 0.02 0.02) = 0.000% HN VAL 97 - QG2 THR 10 20.60 +/- 1.09 0.005% * 0.0417% (0.10 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 VAL 39 48.62 +/-11.03 0.000% * 0.4039% (0.92 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 THR 10 52.43 +/-13.57 0.000% * 0.0560% (0.13 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1882 (8.32, 0.84, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.631, support = 4.44, residual support = 35.3: HN ASP- 83 - QG2 VAL 39 2.55 +/- 0.35 88.494% * 19.8134% (0.45 3.52 10.00) = 66.893% kept HN VAL 39 - QG2 VAL 39 3.73 +/- 0.01 10.983% * 79.0106% (1.00 6.29 86.45) = 33.107% kept HN ASN 88 - QG2 VAL 39 6.83 +/- 0.26 0.313% * 0.0440% (0.18 0.02 2.59) = 0.001% HN ASP- 83 - QG2 THR 10 8.17 +/- 0.16 0.100% * 0.0156% (0.06 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 10 9.48 +/- 0.23 0.041% * 0.0348% (0.14 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 9.49 +/- 0.32 0.039% * 0.0322% (0.13 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 39 13.84 +/- 0.38 0.004% * 0.2489% (0.99 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 39 19.47 +/- 4.61 0.002% * 0.1321% (0.53 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 39 17.36 +/- 0.34 0.001% * 0.2318% (0.92 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 39 23.23 +/- 7.10 0.003% * 0.0440% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 39 18.82 +/- 3.60 0.001% * 0.1126% (0.45 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 10 14.53 +/- 0.44 0.003% * 0.0345% (0.14 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 10 11.19 +/- 0.44 0.014% * 0.0061% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 39 35.90 +/- 9.58 0.000% * 0.1126% (0.45 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 39 22.88 +/- 0.30 0.000% * 0.0626% (0.25 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 20.83 +/- 0.21 0.000% * 0.0087% (0.03 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 25.96 +/- 3.81 0.000% * 0.0183% (0.07 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 25.14 +/- 2.86 0.000% * 0.0156% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 41.07 +/-10.64 0.000% * 0.0156% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 30.01 +/- 6.31 0.000% * 0.0061% (0.02 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.751, support = 4.3, residual support = 28.9: HA LEU 35 - QG1 VAL 39 3.81 +/- 0.32 99.723% * 98.1599% (0.75 4.30 28.86) = 99.999% kept HB THR 62 - QG1 VAL 39 11.92 +/- 0.98 0.135% * 0.3822% (0.63 0.02 0.02) = 0.001% HA MET 26 - QG1 VAL 39 14.32 +/- 0.20 0.038% * 0.2769% (0.46 0.02 0.02) = 0.000% HA GLU- 94 - QG1 VAL 39 14.90 +/- 1.02 0.035% * 0.2769% (0.46 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 39 16.08 +/- 0.34 0.019% * 0.4721% (0.78 0.02 0.02) = 0.000% HA GLU- 101 - QG1 VAL 39 18.25 +/- 3.72 0.045% * 0.1172% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 39 30.28 +/- 8.80 0.003% * 0.1172% (0.19 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 39 34.10 +/- 9.09 0.001% * 0.1976% (0.32 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1884 (4.50, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 1.22, residual support = 20.4: T HB THR 11 - QG1 VAL 39 2.93 +/- 1.14 78.187% * 30.0492% (0.69 0.55 5.15) = 64.442% kept HA THR 41 - QG1 VAL 39 5.67 +/- 1.09 20.718% * 62.5346% (0.32 2.44 48.13) = 35.537% kept HA ALA 13 - QG1 VAL 39 7.09 +/- 0.63 0.425% * 0.6116% (0.39 0.02 3.55) = 0.007% HA THR 14 - QG1 VAL 39 8.30 +/- 0.86 0.155% * 1.3522% (0.86 0.02 0.02) = 0.006% HA ASP- 90 - QG1 VAL 39 10.72 +/- 0.85 0.087% * 1.2235% (0.78 0.02 0.02) = 0.003% HA ASP- 44 - QG1 VAL 39 9.11 +/- 0.74 0.317% * 0.2105% (0.13 0.02 0.02) = 0.002% HA THR 62 - QG1 VAL 39 11.01 +/- 0.66 0.061% * 1.0426% (0.66 0.02 0.02) = 0.002% HA ASP- 93 - QG1 VAL 39 12.09 +/- 0.76 0.037% * 1.2593% (0.80 0.02 0.02) = 0.001% HA MET 96 - QG1 VAL 39 15.79 +/- 1.28 0.008% * 1.3372% (0.85 0.02 0.02) = 0.000% HA PRO 23 - QG1 VAL 39 15.87 +/- 0.40 0.005% * 0.3793% (0.24 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1885 (2.42, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 2.14, residual support = 10.0: HB3 ASP- 83 - QG2 VAL 39 3.20 +/- 0.52 99.633% * 94.9962% (0.25 2.14 10.00) = 99.999% kept HG3 MET 26 - QG2 VAL 39 14.41 +/- 0.33 0.017% * 3.4926% (0.98 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 THR 10 9.74 +/- 0.66 0.201% * 0.1101% (0.03 0.02 0.02) = 0.000% HB3 ASP- 83 - QG2 THR 10 10.03 +/- 0.29 0.133% * 0.1233% (0.03 0.02 0.02) = 0.000% HG3 MET 26 - QG2 THR 10 15.48 +/- 0.47 0.011% * 0.4846% (0.14 0.02 0.02) = 0.000% HB3 ASP- 55 - QG2 VAL 39 18.17 +/- 0.58 0.004% * 0.7933% (0.22 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1886 (2.85, 0.84, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.14, residual support = 10.0: HB2 ASP- 83 - QG2 VAL 39 3.02 +/- 0.64 99.914% * 99.8704% (0.45 2.14 10.00) = 100.000% kept HB2 ASP- 83 - QG2 THR 10 10.64 +/- 0.38 0.086% * 0.1296% (0.06 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 5.94, residual support = 44.7: O HN THR 41 - HA1 GLY 40 3.27 +/- 0.18 96.726% * 99.3763% (0.85 5.94 44.67) = 99.993% kept HN VAL 38 - HA1 GLY 40 6.12 +/- 0.43 3.006% * 0.2183% (0.55 0.02 11.51) = 0.007% HN THR 14 - HA1 GLY 40 10.10 +/- 0.63 0.115% * 0.3459% (0.88 0.02 0.02) = 0.000% HD22 ASN 12 - HA1 GLY 40 10.28 +/- 1.65 0.153% * 0.0595% (0.15 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1888 (7.87, 4.05, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.672, support = 5.2, residual support = 28.2: O HN GLY 40 - HA1 GLY 40 2.75 +/- 0.25 99.999% * 99.1276% (0.67 5.20 28.17) = 100.000% kept HN VAL 97 - HA1 GLY 40 21.67 +/- 1.36 0.000% * 0.3367% (0.59 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 40 55.39 +/-13.10 0.000% * 0.5357% (0.94 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1889 (7.33, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 5.87, residual support = 44.7: O HN THR 41 - HA2 GLY 40 3.39 +/- 0.17 94.073% * 99.2776% (1.00 5.87 44.67) = 99.983% kept HN VAL 38 - HA2 GLY 40 5.61 +/- 0.46 5.599% * 0.2830% (0.83 0.02 11.51) = 0.017% HN THR 14 - HA2 GLY 40 10.67 +/- 0.55 0.102% * 0.2192% (0.65 0.02 0.02) = 0.000% HD22 ASN 12 - HA2 GLY 40 10.78 +/- 1.87 0.137% * 0.1156% (0.34 0.02 0.02) = 0.000% QE PHE 16 - HA2 GLY 40 10.93 +/- 0.52 0.089% * 0.1046% (0.31 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1890 (7.87, 3.75, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.37, residual support = 28.2: O HN GLY 40 - HA2 GLY 40 2.44 +/- 0.27 100.000% * 99.1559% (0.69 5.37 28.17) = 100.000% kept HN VAL 97 - HA2 GLY 40 21.25 +/- 1.56 0.000% * 0.3258% (0.61 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 54.98 +/-12.77 0.000% * 0.5184% (0.96 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1891 (4.78, 3.85, 28.60 ppm): 1 chemical-shift based assignment, quality = 0.0785, support = 0.02, residual support = 0.02: HA GLN 49 - HB THR 41 15.10 +/- 0.39 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 4.72 A violated in 20 structures by 10.37 A, eliminated. Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 4.27, residual support = 48.9: O HN THR 41 - HB THR 41 2.36 +/- 0.14 99.676% * 99.0085% (0.45 4.27 48.88) = 99.999% kept HD22 ASN 12 - HB THR 41 7.28 +/- 1.66 0.235% * 0.1586% (0.15 0.02 0.02) = 0.000% HN VAL 38 - HB THR 41 8.11 +/- 0.19 0.065% * 0.3884% (0.37 0.02 0.02) = 0.000% HN THR 14 - HB THR 41 9.92 +/- 0.27 0.019% * 0.3008% (0.29 0.02 0.02) = 0.000% QE PHE 16 - HB THR 41 12.62 +/- 0.51 0.005% * 0.1435% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1893 (7.71, 3.85, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.439, support = 3.44, residual support = 33.1: HN THR 42 - HB THR 41 3.50 +/- 0.06 99.919% * 99.4601% (0.44 3.44 33.09) = 100.000% kept HN LYS+ 34 - HB THR 41 11.57 +/- 0.32 0.079% * 0.1821% (0.14 0.02 0.02) = 0.000% HN VAL 73 - HB THR 41 22.34 +/- 0.43 0.002% * 0.3578% (0.27 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1894 (0.84, 3.85, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.389, support = 3.37, residual support = 48.1: T QG2 VAL 39 - HB THR 41 2.39 +/- 0.20 99.167% * 95.2192% (0.39 3.37 48.13) = 99.995% kept T QG2 VAL 84 - HB THR 41 6.03 +/- 0.28 0.432% * 0.6454% (0.44 0.02 4.32) = 0.003% T QG1 VAL 84 - HB THR 41 6.69 +/- 0.57 0.261% * 0.5214% (0.36 0.02 4.32) = 0.001% QG2 ILE 9 - HB THR 41 8.94 +/- 0.33 0.040% * 0.5439% (0.37 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 41 8.40 +/- 0.42 0.062% * 0.2444% (0.17 0.02 0.63) = 0.000% QG2 ILE 79 - HB THR 41 10.77 +/- 0.30 0.013% * 0.6497% (0.45 0.02 0.02) = 0.000% T QG2 THR 10 - HB THR 41 11.14 +/- 0.32 0.011% * 0.4502% (0.31 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 41 11.35 +/- 0.28 0.009% * 0.4729% (0.33 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 41 14.91 +/- 0.95 0.002% * 0.2221% (0.15 0.02 0.02) = 0.000% T QD1 LEU 68 - HB THR 41 16.38 +/- 0.36 0.001% * 0.2919% (0.20 0.02 0.02) = 0.000% T HG LEU 71 - HB THR 41 21.63 +/- 0.52 0.000% * 0.6383% (0.44 0.02 0.02) = 0.000% T QD1 LEU 50 - HB THR 41 17.64 +/- 0.31 0.001% * 0.1005% (0.07 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1895 (1.74, 3.85, 28.60 ppm): 13 chemical-shift based assignments, quality = 0.333, support = 0.019, residual support = 0.503: HB2 LEU 37 - HB THR 41 9.58 +/- 0.20 40.847% * 15.3047% (0.42 0.02 0.63) = 57.641% kept HG LEU 37 - HB THR 41 9.96 +/- 0.28 32.618% * 7.2535% (0.20 0.02 0.63) = 21.815% kept T HD2 LYS+ 33 - HB THR 41 12.07 +/- 1.11 11.608% * 8.5121% (0.24 0.02 0.02) = 9.110% kept T HD2 LYS+ 34 - HB THR 41 13.44 +/- 0.52 5.435% * 12.9551% (0.36 0.02 0.02) = 6.493% kept QB LYS+ 92 - HB THR 41 14.48 +/- 1.18 4.119% * 3.6020% (0.10 0.02 0.02) = 1.368% QB ARG+ 78 - HB THR 41 16.68 +/- 0.41 1.475% * 8.5121% (0.24 0.02 0.02) = 1.158% QD1 LEU 71 - HB THR 41 16.25 +/- 0.39 1.726% * 7.2535% (0.20 0.02 0.02) = 1.154% T HB3 LEU 71 - HB THR 41 20.30 +/- 0.50 0.454% * 12.3644% (0.34 0.02 0.02) = 0.518% QB LYS+ 109 - HB THR 41 30.96 +/- 9.41 0.688% * 7.8752% (0.22 0.02 0.02) = 0.499% QD LYS+ 109 - HB THR 41 30.91 +/- 9.48 0.904% * 2.4963% (0.07 0.02 0.02) = 0.208% HB VAL 4 - HB THR 41 25.30 +/- 0.61 0.121% * 2.8334% (0.08 0.02 0.02) = 0.032% QB LYS+ 119 - HB THR 41 54.28 +/-10.94 0.003% * 5.5188% (0.15 0.02 0.02) = 0.001% QB LYS+ 120 - HB THR 41 57.34 +/-11.45 0.002% * 5.5188% (0.15 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 1896 (2.41, 3.85, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.346, support = 0.02, residual support = 0.02: HG3 MET 26 - HB THR 41 18.18 +/- 0.50 86.564% * 64.1067% (0.36 0.02 0.02) = 92.004% kept HB3 ASP- 55 - HB THR 41 24.86 +/- 0.80 13.436% * 35.8933% (0.20 0.02 0.02) = 7.996% kept Distance limit 4.89 A violated in 20 structures by 12.85 A, eliminated. Peak unassigned. Peak 1897 (2.83, 3.85, 28.60 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 0.02, residual support = 0.02: HB3 ASN 12 - HB THR 41 9.39 +/- 0.63 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 5.36 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 5.04, residual support = 78.7: HB VAL 39 - HA2 GLY 40 5.38 +/- 0.43 94.721% * 97.4240% (0.98 5.04 78.68) = 99.993% kept QB LYS+ 32 - HA2 GLY 40 9.95 +/- 0.39 2.501% * 0.0780% (0.20 0.02 0.02) = 0.002% QB GLU- 89 - HA2 GLY 40 14.71 +/- 0.91 0.301% * 0.3729% (0.94 0.02 0.02) = 0.001% HB VAL 82 - HA2 GLY 40 11.44 +/- 0.73 1.352% * 0.0780% (0.20 0.02 0.02) = 0.001% QB GLU- 101 - HA2 GLY 40 18.82 +/- 3.91 0.231% * 0.3292% (0.83 0.02 0.02) = 0.001% HB3 LYS+ 33 - HA2 GLY 40 12.37 +/- 0.67 0.666% * 0.0983% (0.25 0.02 0.02) = 0.001% QB GLU- 98 - HA2 GLY 40 18.80 +/- 2.09 0.069% * 0.3933% (1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA2 GLY 40 17.91 +/- 0.58 0.080% * 0.3156% (0.80 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 40 19.05 +/- 0.48 0.055% * 0.0878% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA2 GLY 40 24.27 +/- 0.38 0.012% * 0.2074% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 40 27.56 +/- 0.50 0.006% * 0.3292% (0.83 0.02 0.02) = 0.000% HG3 GLU- 3 - HA2 GLY 40 27.47 +/- 0.46 0.006% * 0.2862% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.16 A, kept. Peak 1899 (0.88, 3.75, 46.07 ppm): 8 chemical-shift based assignments, quality = 0.54, support = 1.68, residual support = 9.57: QG2 VAL 38 - HA2 GLY 40 6.13 +/- 0.12 37.038% * 66.9921% (0.61 2.03 11.51) = 58.573% kept QD2 LEU 37 - HA2 GLY 40 5.63 +/- 0.42 61.108% * 28.7046% (0.45 1.18 6.83) = 41.407% kept QG2 THR 10 - HA2 GLY 40 12.61 +/- 0.36 0.508% * 0.8698% (0.80 0.02 0.02) = 0.010% QD1 ILE 9 - HA2 GLY 40 11.09 +/- 0.22 1.069% * 0.1904% (0.17 0.02 0.02) = 0.005% QD1 LEU 7 - HA2 GLY 40 15.58 +/- 0.43 0.139% * 1.0287% (0.94 0.02 0.02) = 0.003% QD1 LEU 68 - HA2 GLY 40 16.58 +/- 0.35 0.096% * 0.4081% (0.37 0.02 0.02) = 0.001% QD1 LEU 50 - HA2 GLY 40 19.23 +/- 0.23 0.039% * 0.8310% (0.76 0.02 0.02) = 0.001% QG1 VAL 114 - HA2 GLY 40 38.04 +/- 9.75 0.003% * 0.9752% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1901 (0.96, 4.05, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 2.78, residual support = 44.7: QG2 THR 41 - HA1 GLY 40 5.16 +/- 0.10 97.425% * 95.6289% (0.44 2.78 44.67) = 99.962% kept QG2 VAL 43 - HA1 GLY 40 9.94 +/- 0.43 2.022% * 1.3304% (0.85 0.02 0.02) = 0.029% QG2 THR 10 - HA1 GLY 40 12.33 +/- 0.34 0.537% * 1.4872% (0.95 0.02 0.02) = 0.009% HG LEU 57 - HA1 GLY 40 22.88 +/- 0.51 0.013% * 0.8069% (0.51 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA1 GLY 40 28.42 +/- 0.42 0.004% * 0.7465% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1902 (0.86, 4.05, 46.07 ppm): 13 chemical-shift based assignments, quality = 0.733, support = 3.73, residual support = 72.3: QG2 VAL 39 - HA1 GLY 40 4.57 +/- 0.32 73.983% * 73.2853% (0.71 4.00 78.68) = 91.186% kept QD2 LEU 37 - HA1 GLY 40 6.19 +/- 1.11 22.583% * 23.1512% (0.98 0.92 6.83) = 8.793% kept QG2 ILE 9 - HA1 GLY 40 8.56 +/- 0.19 1.579% * 0.3857% (0.75 0.02 0.02) = 0.010% QG1 VAL 84 - HA1 GLY 40 10.74 +/- 0.52 0.418% * 0.4041% (0.78 0.02 0.02) = 0.003% QG2 VAL 84 - HA1 GLY 40 9.95 +/- 0.22 0.643% * 0.2457% (0.48 0.02 0.02) = 0.003% QD1 ILE 9 - HA1 GLY 40 11.25 +/- 0.21 0.305% * 0.4378% (0.85 0.02 0.02) = 0.002% QG2 THR 10 - HA1 GLY 40 12.33 +/- 0.34 0.180% * 0.3770% (0.73 0.02 0.02) = 0.001% QG2 ILE 79 - HA1 GLY 40 11.82 +/- 0.23 0.227% * 0.2263% (0.44 0.02 0.02) = 0.001% QD1 LEU 68 - HA1 GLY 40 16.93 +/- 0.46 0.026% * 0.5036% (0.98 0.02 0.02) = 0.000% QD1 LEU 7 - HA1 GLY 40 15.84 +/- 0.47 0.039% * 0.3061% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HA1 GLY 40 19.31 +/- 0.21 0.012% * 0.4216% (0.82 0.02 0.02) = 0.000% HG LEU 71 - HA1 GLY 40 23.76 +/- 0.56 0.003% * 0.1558% (0.30 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 40 38.39 +/-10.08 0.001% * 0.0999% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1903 (4.52, 4.52, 59.99 ppm): 2 diagonal assignments: * HA THR 41 - HA THR 41 (0.96) kept HA THR 14 - HA THR 14 (0.05) kept Peak 1905 (7.72, 4.52, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 3.44, residual support = 33.1: O HN THR 42 - HA THR 41 3.02 +/- 0.07 99.961% * 99.2667% (0.94 3.44 33.09) = 100.000% kept HN LYS+ 34 - HA THR 41 11.81 +/- 0.17 0.028% * 0.3098% (0.50 0.02 0.02) = 0.000% HN THR 42 - HA THR 14 15.17 +/- 0.30 0.006% * 0.1055% (0.17 0.02 0.02) = 0.000% HN LYS+ 34 - HA THR 14 16.99 +/- 0.31 0.003% * 0.0566% (0.09 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.78 +/- 0.27 0.000% * 0.2210% (0.36 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 24.16 +/- 0.30 0.000% * 0.0404% (0.07 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1906 (7.32, 4.52, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 4.73, residual support = 48.3: O HN THR 41 - HA THR 41 2.87 +/- 0.04 53.530% * 85.9904% (0.80 4.87 48.88) = 88.278% kept O HN THR 14 - HA THR 14 2.95 +/- 0.00 46.220% * 13.2238% (0.16 3.71 43.81) = 11.722% kept HN VAL 38 - HA THR 41 8.39 +/- 0.09 0.087% * 0.2225% (0.50 0.02 0.02) = 0.000% HN THR 14 - HA THR 41 12.03 +/- 0.24 0.010% * 0.3904% (0.88 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 41 9.83 +/- 1.67 0.051% * 0.0572% (0.13 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 11.53 +/- 0.33 0.013% * 0.0646% (0.15 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 14 8.73 +/- 0.78 0.079% * 0.0105% (0.02 0.02 6.93) = 0.000% HN VAL 38 - HA THR 14 11.99 +/- 0.34 0.010% * 0.0407% (0.09 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1907 (3.85, 4.52, 59.99 ppm): 24 chemical-shift based assignments, quality = 0.504, support = 3.3, residual support = 48.9: O T HB THR 41 - HA THR 41 2.62 +/- 0.04 98.960% * 93.5318% (0.50 3.30 48.88) = 99.997% kept HA VAL 39 - HA THR 41 6.84 +/- 0.10 0.314% * 0.4823% (0.43 0.02 48.13) = 0.002% T HB3 SER 45 - HA THR 41 6.79 +/- 0.77 0.469% * 0.1660% (0.15 0.02 7.08) = 0.001% QB SER 103 - HA THR 41 18.25 +/- 6.74 0.027% * 0.9931% (0.88 0.02 0.02) = 0.000% HD2 PRO 17 - HA THR 14 8.80 +/- 0.02 0.070% * 0.1898% (0.17 0.02 0.02) = 0.000% HA VAL 39 - HA THR 14 7.90 +/- 0.29 0.137% * 0.0882% (0.08 0.02 0.02) = 0.000% QB SER 95 - HA THR 41 15.89 +/- 0.81 0.002% * 0.5660% (0.50 0.02 0.02) = 0.000% T HB THR 41 - HA THR 14 11.89 +/- 0.32 0.012% * 0.1035% (0.09 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 41 17.21 +/- 0.41 0.001% * 0.8222% (0.73 0.02 0.02) = 0.000% HA LEU 31 - HA THR 41 14.78 +/- 0.22 0.003% * 0.1660% (0.15 0.02 0.02) = 0.000% HD2 PRO 17 - HA THR 41 20.44 +/- 0.28 0.000% * 1.0383% (0.92 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 41 31.47 +/- 9.49 0.000% * 0.2991% (0.27 0.02 0.02) = 0.000% HA LEU 68 - HA THR 41 22.17 +/- 0.30 0.000% * 0.1660% (0.15 0.02 0.02) = 0.000% HB3 SER 45 - HA THR 14 17.66 +/- 0.78 0.001% * 0.0304% (0.03 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 41 25.24 +/- 0.30 0.000% * 0.2395% (0.21 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 14 23.74 +/- 0.35 0.000% * 0.1503% (0.13 0.02 0.02) = 0.000% QB SER 103 - HA THR 14 28.84 +/- 6.45 0.000% * 0.1816% (0.16 0.02 0.02) = 0.000% QB SER 95 - HA THR 14 22.75 +/- 0.63 0.000% * 0.1035% (0.09 0.02 0.02) = 0.000% HA LEU 31 - HA THR 14 18.52 +/- 0.34 0.001% * 0.0304% (0.03 0.02 0.02) = 0.000% QB SER 113 - HA THR 41 38.89 +/- 9.59 0.000% * 0.4423% (0.39 0.02 0.02) = 0.000% QB SER 113 - HA THR 14 43.39 +/-14.03 0.000% * 0.0809% (0.07 0.02 0.02) = 0.000% HA LEU 68 - HA THR 14 24.24 +/- 0.31 0.000% * 0.0304% (0.03 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 14 39.96 +/-11.71 0.000% * 0.0547% (0.05 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 14 29.05 +/- 0.39 0.000% * 0.0438% (0.04 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1908 (0.96, 4.52, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.239, support = 3.82, residual support = 48.9: O T QG2 THR 41 - HA THR 41 3.20 +/- 0.02 98.877% * 92.7663% (0.24 3.82 48.88) = 99.992% kept QG2 VAL 43 - HA THR 41 8.35 +/- 0.44 0.332% * 1.2606% (0.62 0.02 0.02) = 0.005% QG2 THR 10 - HA THR 14 7.31 +/- 0.12 0.695% * 0.3429% (0.17 0.02 2.81) = 0.003% QG2 THR 10 - HA THR 41 13.15 +/- 0.25 0.020% * 1.8755% (0.92 0.02 0.02) = 0.000% T QG2 THR 41 - HA THR 14 10.82 +/- 0.24 0.066% * 0.0888% (0.04 0.02 0.02) = 0.000% HG LEU 57 - HA THR 41 21.94 +/- 0.52 0.001% * 1.4893% (0.73 0.02 0.02) = 0.000% T QG2 VAL 43 - HA THR 14 16.20 +/- 0.53 0.006% * 0.2305% (0.11 0.02 0.02) = 0.000% HG LEU 57 - HA THR 14 19.49 +/- 0.53 0.002% * 0.2723% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 41 28.84 +/- 0.38 0.000% * 1.4151% (0.70 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 14 26.76 +/- 0.57 0.000% * 0.2587% (0.13 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1909 (8.03, 4.42, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 6.17, residual support = 15.9: HN ASP- 44 - HB THR 42 2.87 +/- 0.30 99.909% * 99.3247% (0.97 6.17 15.87) = 100.000% kept HN LEU 35 - HB THR 42 10.26 +/- 0.23 0.056% * 0.1003% (0.30 0.02 0.02) = 0.000% HN LYS+ 92 - HB THR 42 13.66 +/- 0.86 0.011% * 0.2914% (0.88 0.02 0.02) = 0.000% HN PHE 91 - HB THR 42 11.95 +/- 1.17 0.025% * 0.0810% (0.24 0.02 0.02) = 0.000% HN LYS+ 109 - HB THR 42 31.46 +/- 7.18 0.000% * 0.0569% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HB THR 42 45.38 +/- 8.11 0.000% * 0.1457% (0.44 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1910 (8.89, 4.42, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.82, residual support = 39.9: HN VAL 43 - HB THR 42 3.15 +/- 0.32 99.997% * 99.8448% (0.67 5.82 39.92) = 100.000% kept HN MET 18 - HB THR 42 19.79 +/- 0.38 0.002% * 0.0677% (0.13 0.02 0.02) = 0.000% HN LEU 7 - HB THR 42 21.21 +/- 0.21 0.001% * 0.0875% (0.17 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1911 (4.43, 1.18, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.54, residual support = 27.8: O T HB THR 42 - QG2 THR 42 2.17 +/- 0.01 99.804% * 96.6252% (0.69 3.54 27.81) = 99.999% kept HA SER 103 - QG2 THR 42 14.20 +/- 5.93 0.137% * 0.7343% (0.92 0.02 0.02) = 0.001% HA MET 102 - QG2 THR 42 13.38 +/- 5.32 0.058% * 0.1393% (0.18 0.02 0.02) = 0.000% HA TYR 107 - QG2 THR 42 22.44 +/- 6.89 0.001% * 0.7524% (0.95 0.02 0.02) = 0.000% HA1 GLY 59 - QG2 THR 42 19.09 +/- 0.35 0.000% * 0.2985% (0.38 0.02 0.02) = 0.000% HA TYR 77 - QG2 THR 42 21.34 +/- 0.14 0.000% * 0.5146% (0.65 0.02 0.02) = 0.000% HA GLN 56 - QG2 THR 42 23.72 +/- 0.50 0.000% * 0.2713% (0.34 0.02 0.02) = 0.000% HA SER 113 - QG2 THR 42 35.20 +/- 7.05 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1912 (8.89, 1.18, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.46, residual support = 39.9: HN VAL 43 - QG2 THR 42 3.57 +/- 0.23 99.995% * 99.9003% (0.73 5.46 39.92) = 100.000% kept HN LEU 7 - QG2 THR 42 18.60 +/- 0.22 0.005% * 0.0997% (0.20 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1913 (7.72, 1.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.88, residual support = 27.8: HN THR 42 - QG2 THR 42 3.15 +/- 0.15 99.875% * 99.5301% (0.84 4.88 27.81) = 100.000% kept HN LYS+ 34 - QG2 THR 42 9.70 +/- 0.19 0.124% * 0.3733% (0.76 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 42 19.96 +/- 0.20 0.002% * 0.0967% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 5.42, residual support = 39.9: O HN VAL 43 - HA THR 42 2.27 +/- 0.11 100.000% * 99.8995% (0.60 5.42 39.92) = 100.000% kept HN LEU 7 - HA THR 42 19.55 +/- 0.27 0.000% * 0.1005% (0.16 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1915 (0.96, 0.96, 60.31 ppm): 1 diagonal assignment: * QG2 THR 41 - QG2 THR 41 (0.20) kept Peak 1917 (7.72, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 4.06, residual support = 33.1: HN THR 42 - QG2 THR 41 1.87 +/- 0.07 99.982% * 99.4361% (0.37 4.06 33.09) = 100.000% kept HN LYS+ 34 - QG2 THR 41 7.98 +/- 0.26 0.017% * 0.4479% (0.34 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 41 16.88 +/- 0.31 0.000% * 0.1160% (0.09 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1918 (7.33, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 5.06, residual support = 48.9: HN THR 41 - QG2 THR 41 2.50 +/- 0.13 98.820% * 99.0871% (0.44 5.06 48.88) = 99.997% kept HN VAL 38 - QG2 THR 41 6.05 +/- 0.16 0.508% * 0.3650% (0.41 0.02 0.02) = 0.002% HD22 ASN 12 - QG2 THR 41 6.33 +/- 1.06 0.608% * 0.1773% (0.20 0.02 0.02) = 0.001% HN THR 14 - QG2 THR 41 8.89 +/- 0.19 0.050% * 0.2080% (0.24 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 41 10.98 +/- 0.40 0.014% * 0.1626% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1919 (4.52, 0.96, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.444, support = 3.82, residual support = 48.9: O T HA THR 41 - QG2 THR 41 3.20 +/- 0.02 90.852% * 96.9637% (0.44 3.82 48.88) = 99.958% kept HA SER 45 - QG2 THR 41 5.02 +/- 0.24 6.325% * 0.4280% (0.37 0.02 7.08) = 0.031% HB THR 11 - QG2 THR 41 5.85 +/- 0.19 2.461% * 0.3520% (0.31 0.02 0.02) = 0.010% HA PHE 91 - QG2 THR 41 10.17 +/- 0.82 0.100% * 0.4103% (0.36 0.02 0.02) = 0.000% HA ASP- 93 - QG2 THR 41 10.33 +/- 0.77 0.092% * 0.2696% (0.24 0.02 0.02) = 0.000% T HA THR 14 - QG2 THR 41 10.82 +/- 0.24 0.061% * 0.1278% (0.11 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 41 13.70 +/- 0.26 0.015% * 0.4445% (0.39 0.02 0.02) = 0.000% T HB THR 10 - QG2 THR 41 11.06 +/- 0.20 0.053% * 0.0897% (0.08 0.02 0.02) = 0.000% HA TYR 100 - QG2 THR 41 15.64 +/- 3.40 0.020% * 0.1923% (0.17 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 41 13.90 +/- 1.45 0.017% * 0.2107% (0.18 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 41 17.90 +/- 0.29 0.003% * 0.5113% (0.45 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1920 (3.85, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.236, support = 3.5, residual support = 48.9: O T HB THR 41 - QG2 THR 41 2.14 +/- 0.00 96.268% * 94.8500% (0.24 3.50 48.88) = 99.991% kept T HB3 SER 45 - QG2 THR 41 4.27 +/- 0.73 2.921% * 0.1589% (0.07 0.02 7.08) = 0.005% HA VAL 39 - QG2 THR 41 4.81 +/- 0.23 0.783% * 0.4616% (0.20 0.02 48.13) = 0.004% QB SER 103 - QG2 THR 41 15.96 +/- 5.06 0.008% * 0.9505% (0.41 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 41 11.06 +/- 0.69 0.005% * 0.5417% (0.24 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 THR 41 11.80 +/- 0.38 0.003% * 0.7869% (0.34 0.02 0.02) = 0.000% HA LEU 31 - QG2 THR 41 10.08 +/- 0.30 0.009% * 0.1589% (0.07 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 41 15.65 +/- 0.23 0.001% * 0.9937% (0.43 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 41 15.67 +/- 0.34 0.001% * 0.1589% (0.07 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 41 18.52 +/- 0.37 0.000% * 0.2292% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 41 27.68 +/- 7.14 0.000% * 0.2863% (0.12 0.02 0.02) = 0.000% QB SER 113 - QG2 THR 41 33.50 +/- 7.65 0.000% * 0.4233% (0.18 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1921 (4.86, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 2.25, residual support = 6.75: HA ASP- 83 - QG2 THR 41 2.01 +/- 0.21 99.978% * 97.4602% (0.40 2.25 6.75) = 100.000% kept T HA THR 10 - QG2 THR 41 10.29 +/- 0.17 0.007% * 0.5469% (0.25 0.02 0.02) = 0.000% HA ILE 79 - QG2 THR 41 11.37 +/- 0.23 0.004% * 0.8663% (0.40 0.02 0.02) = 0.000% HA ASN 12 - QG2 THR 41 9.43 +/- 0.26 0.012% * 0.1692% (0.08 0.02 0.02) = 0.000% HA ASP- 54 - QG2 THR 41 21.83 +/- 0.28 0.000% * 0.9574% (0.44 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1922 (8.64, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.265, support = 2.2, residual support = 4.02: HN VAL 84 - QG2 THR 41 3.21 +/- 0.28 70.166% * 80.8697% (0.25 2.34 4.32) = 92.974% kept HN THR 85 - QG2 THR 41 3.93 +/- 0.37 23.419% * 18.1725% (0.41 0.32 0.02) = 6.973% kept HN VAL 82 - QG2 THR 41 4.87 +/- 0.29 6.382% * 0.5021% (0.18 0.02 0.02) = 0.053% HN LEU 61 - QG2 THR 41 11.61 +/- 0.39 0.033% * 0.2139% (0.08 0.02 0.02) = 0.000% HN MET 1 - QG2 THR 41 26.97 +/- 2.16 0.000% * 0.2417% (0.09 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1923 (2.84, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.0607, support = 2.25, residual support = 6.75: HB2 ASP- 83 - QG2 THR 41 2.98 +/- 0.63 99.447% * 97.8087% (0.06 2.25 6.75) = 99.988% kept HB3 ASN 12 - QG2 THR 41 8.14 +/- 0.45 0.553% * 2.1913% (0.15 0.02 0.02) = 0.012% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1924 (2.42, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.168, support = 2.25, residual support = 6.75: HB3 ASP- 83 - QG2 THR 41 3.74 +/- 0.34 99.937% * 97.3865% (0.17 2.25 6.75) = 99.999% kept HG3 MET 26 - QG2 THR 41 13.30 +/- 0.44 0.058% * 2.3014% (0.45 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 THR 41 20.15 +/- 0.54 0.005% * 0.3122% (0.06 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1925 (2.21, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.444, support = 6.51, residual support = 41.5: T HG3 GLU- 36 - QG2 THR 41 3.67 +/- 0.33 97.497% * 98.4831% (0.44 6.51 41.53) = 99.996% kept QG GLU- 89 - QG2 THR 41 7.52 +/- 0.88 1.882% * 0.1486% (0.22 0.02 0.02) = 0.003% HG2 GLN 49 - QG2 THR 41 10.67 +/- 0.59 0.185% * 0.1852% (0.27 0.02 0.02) = 0.000% QG GLU- 101 - QG2 THR 41 14.18 +/- 3.78 0.174% * 0.0849% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - QG2 THR 41 12.76 +/- 1.64 0.094% * 0.0680% (0.10 0.02 0.02) = 0.000% QG GLU- 94 - QG2 THR 41 12.67 +/- 1.07 0.073% * 0.0761% (0.11 0.02 0.02) = 0.000% HG LEU 68 - QG2 THR 41 14.79 +/- 0.49 0.026% * 0.1486% (0.22 0.02 0.02) = 0.000% HB2 MET 26 - QG2 THR 41 14.78 +/- 0.44 0.025% * 0.1486% (0.22 0.02 0.02) = 0.000% HG2 PRO 23 - QG2 THR 41 16.77 +/- 0.31 0.012% * 0.2550% (0.37 0.02 0.02) = 0.000% HG3 GLU- 19 - QG2 THR 41 15.84 +/- 0.67 0.017% * 0.1146% (0.17 0.02 0.02) = 0.000% HB2 LEU 68 - QG2 THR 41 16.34 +/- 0.53 0.014% * 0.1146% (0.17 0.02 0.02) = 0.000% HG2 GLU- 3 - QG2 THR 41 22.73 +/- 0.33 0.002% * 0.1728% (0.25 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1926 (1.75, 0.96, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.343, support = 0.0186, residual support = 0.466: HB2 LEU 37 - QG2 THR 41 7.35 +/- 0.30 36.843% * 15.5827% (0.42 0.02 0.63) = 64.471% kept HD2 LYS+ 34 - QG2 THR 41 9.74 +/- 0.44 6.875% * 16.4729% (0.45 0.02 0.02) = 12.718% kept HG LEU 37 - QG2 THR 41 7.57 +/- 0.35 31.497% * 2.5417% (0.07 0.02 0.63) = 8.990% kept HD2 LYS+ 33 - QG2 THR 41 8.41 +/- 0.87 18.516% * 3.2600% (0.09 0.02 0.02) = 6.778% kept QD1 LEU 71 - QG2 THR 41 11.92 +/- 0.30 2.025% * 13.7593% (0.37 0.02 0.02) = 3.129% QB ARG+ 78 - QG2 THR 41 13.13 +/- 0.26 1.129% * 14.7734% (0.40 0.02 0.02) = 1.873% HB3 LEU 71 - QG2 THR 41 15.07 +/- 0.37 0.497% * 16.4363% (0.45 0.02 0.02) = 0.917% HB2 LEU 61 - QG2 THR 41 11.60 +/- 0.37 2.403% * 2.8849% (0.08 0.02 0.02) = 0.778% QB LYS+ 109 - QG2 THR 41 25.70 +/- 7.09 0.216% * 14.2890% (0.39 0.02 0.02) = 0.347% Distance limit 3.79 A violated in 20 structures by 2.48 A, eliminated. Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.257, support = 5.69, residual support = 26.2: T HB2 MET 46 - QG2 THR 41 3.57 +/- 0.72 81.565% * 62.9234% (0.27 5.61 24.24) = 88.937% kept T HB3 GLU- 36 - QG2 THR 41 4.91 +/- 0.25 17.689% * 36.0889% (0.14 6.32 41.53) = 11.062% kept HB2 LYS+ 33 - QG2 THR 41 8.60 +/- 0.45 0.634% * 0.0571% (0.07 0.02 0.02) = 0.001% HB2 LEU 71 - QG2 THR 41 15.60 +/- 0.37 0.016% * 0.3626% (0.44 0.02 0.02) = 0.000% HB3 GLU- 19 - QG2 THR 41 15.84 +/- 0.28 0.015% * 0.2827% (0.34 0.02 0.02) = 0.000% QB GLU- 94 - QG2 THR 41 12.27 +/- 0.60 0.065% * 0.0571% (0.07 0.02 0.02) = 0.000% HG3 PRO 23 - QG2 THR 41 16.23 +/- 0.32 0.013% * 0.1142% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - QG2 THR 41 19.75 +/- 0.38 0.004% * 0.1142% (0.14 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1928 (5.09, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.218, support = 3.61, residual support = 24.2: T HA MET 46 - QG2 THR 41 2.88 +/- 0.26 99.526% * 99.7470% (0.22 3.61 24.24) = 99.999% kept HA THR 11 - QG2 THR 41 7.20 +/- 0.20 0.474% * 0.2530% (0.10 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1929 (0.98, 4.42, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 3.68, residual support = 37.4: QG2 VAL 43 - HB THR 42 4.98 +/- 0.74 24.005% * 47.0117% (0.93 3.77 39.92) = 38.940% kept QG2 THR 41 - HB THR 42 4.50 +/- 0.15 28.327% * 38.2719% (0.90 3.14 33.09) = 37.408% kept QG1 VAL 43 - HB THR 42 4.26 +/- 0.64 47.565% * 14.4109% (0.24 4.38 39.92) = 23.652% kept QG2 THR 10 - HB THR 42 15.22 +/- 0.26 0.018% * 0.2592% (0.96 0.02 0.02) = 0.000% QG1 VAL 38 - HB THR 42 11.72 +/- 0.30 0.085% * 0.0462% (0.17 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1930 (1.77, 3.69, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.591, support = 0.0187, residual support = 0.467: HB2 LEU 61 - HA VAL 43 11.33 +/- 0.33 13.597% * 19.3657% (1.00 0.02 0.02) = 36.922% kept HD2 LYS+ 34 - HA VAL 43 8.74 +/- 0.67 62.717% * 3.3915% (0.18 0.02 1.52) = 29.826% kept QD1 LEU 71 - HA VAL 43 11.19 +/- 0.23 14.176% * 8.6823% (0.45 0.02 0.02) = 17.258% kept HD2 LYS+ 20 - HA VAL 43 13.99 +/- 0.48 3.793% * 18.3192% (0.95 0.02 0.02) = 9.743% kept HB3 LYS+ 66 - HA VAL 43 17.80 +/- 0.41 0.877% * 17.8768% (0.92 0.02 0.02) = 2.200% QB ARG+ 78 - HA VAL 43 15.77 +/- 0.26 1.841% * 7.2682% (0.38 0.02 0.02) = 1.876% HB3 LEU 71 - HA VAL 43 14.94 +/- 0.29 2.500% * 3.8324% (0.20 0.02 0.02) = 1.344% QB GLU- 3 - HA VAL 43 20.54 +/- 0.29 0.368% * 13.3024% (0.69 0.02 0.02) = 0.686% QB LYS+ 109 - HA VAL 43 30.07 +/- 6.89 0.130% * 7.9615% (0.41 0.02 0.02) = 0.145% Distance limit 3.79 A violated in 20 structures by 4.33 A, eliminated. Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.15, residual support = 79.0: O T QG1 VAL 43 - HA VAL 43 2.74 +/- 0.46 87.657% * 98.0258% (0.97 4.15 78.99) = 99.978% kept QG2 THR 41 - HA VAL 43 4.01 +/- 0.09 12.159% * 0.1510% (0.31 0.02 0.02) = 0.021% QG1 VAL 38 - HA VAL 43 9.08 +/- 0.43 0.102% * 0.4882% (1.00 0.02 0.02) = 0.001% QG2 THR 62 - HA VAL 43 9.54 +/- 0.90 0.067% * 0.3739% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 43 12.29 +/- 0.35 0.015% * 0.4888% (1.00 0.02 0.02) = 0.000% QG2 THR 106 - HA VAL 43 23.89 +/- 5.82 0.001% * 0.4722% (0.97 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1932 (0.97, 3.69, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.18, residual support = 79.0: O T QG2 VAL 43 - HA VAL 43 2.77 +/- 0.28 89.085% * 98.9430% (1.00 4.19 78.99) = 99.957% kept QG2 THR 41 - HA VAL 43 4.01 +/- 0.09 10.899% * 0.3441% (0.73 0.02 0.02) = 0.043% QG2 THR 10 - HA VAL 43 12.29 +/- 0.35 0.014% * 0.4630% (0.98 0.02 0.02) = 0.000% T HG LEU 57 - HA VAL 43 18.40 +/- 0.51 0.001% * 0.1317% (0.28 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HA VAL 43 22.91 +/- 0.42 0.000% * 0.1181% (0.25 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.01, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 4.15, residual support = 79.0: O T QG1 VAL 43 - HB VAL 43 2.11 +/- 0.02 99.678% * 98.0258% (0.46 4.15 78.99) = 99.999% kept QG2 THR 41 - HB VAL 43 5.64 +/- 0.35 0.294% * 0.1510% (0.15 0.02 0.02) = 0.000% T QG1 VAL 38 - HB VAL 43 9.32 +/- 1.10 0.018% * 0.4882% (0.47 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 43 10.51 +/- 1.17 0.009% * 0.3739% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 43 13.63 +/- 0.82 0.001% * 0.4888% (0.47 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 43 22.88 +/- 5.39 0.000% * 0.4722% (0.46 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.97, 2.08, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.436, support = 4.19, residual support = 79.0: O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.687% * 98.7944% (0.44 4.19 78.99) = 99.999% kept QG2 THR 41 - HB VAL 43 5.64 +/- 0.35 0.312% * 0.2690% (0.25 0.02 0.02) = 0.001% QG2 THR 10 - HB VAL 43 13.63 +/- 0.82 0.002% * 0.4970% (0.46 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 43 19.92 +/- 0.91 0.000% * 0.2293% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 43 22.92 +/- 1.00 0.000% * 0.2102% (0.19 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1935 (1.76, 0.97, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.706, support = 0.0183, residual support = 0.982: HD2 LYS+ 34 - QG2 VAL 43 6.56 +/- 0.85 57.014% * 12.2405% (0.76 0.02 1.52) = 59.885% kept QD1 LEU 71 - QG2 VAL 43 8.52 +/- 0.71 11.918% * 15.8751% (0.99 0.02 0.02) = 16.235% kept HB2 LEU 37 - QG2 VAL 43 7.98 +/- 0.75 19.894% * 9.0680% (0.57 0.02 0.44) = 15.480% kept HB2 LEU 61 - QG2 VAL 43 9.45 +/- 0.83 6.620% * 8.4268% (0.53 0.02 0.02) = 4.787% HB3 LEU 71 - QG2 VAL 43 11.91 +/- 0.87 1.591% * 12.8253% (0.80 0.02 0.02) = 1.751% QB ARG+ 78 - QG2 VAL 43 14.18 +/- 0.75 0.546% * 15.4574% (0.97 0.02 0.02) = 0.725% HD2 LYS+ 20 - QG2 VAL 43 11.95 +/- 0.84 1.537% * 5.4635% (0.34 0.02 0.02) = 0.721% HB3 LYS+ 66 - QG2 VAL 43 13.31 +/- 0.70 0.831% * 4.9436% (0.31 0.02 0.02) = 0.353% QB LYS+ 109 - QG2 VAL 43 24.46 +/- 4.72 0.048% * 15.6997% (0.98 0.02 0.02) = 0.064% Distance limit 3.61 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 1936 (1.85, 0.97, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.831, support = 0.943, residual support = 2.35: QB LYS+ 32 - QG2 VAL 43 2.70 +/- 0.94 60.574% * 47.8539% (0.99 0.75 2.35) = 62.231% kept HG2 LYS+ 32 - QG2 VAL 43 2.98 +/- 0.93 38.282% * 45.9471% (0.57 1.26 2.35) = 37.762% kept HB2 LEU 35 - QG2 VAL 43 6.48 +/- 0.96 0.582% * 0.2548% (0.20 0.02 3.71) = 0.003% HG LEU 35 - QG2 VAL 43 7.57 +/- 0.89 0.228% * 0.2548% (0.20 0.02 3.71) = 0.001% QB GLU- 98 - QG2 VAL 43 8.40 +/- 1.47 0.254% * 0.2255% (0.18 0.02 0.02) = 0.001% HB VAL 82 - QG2 VAL 43 11.02 +/- 0.67 0.030% * 1.2761% (0.99 0.02 0.02) = 0.001% QB GLU- 60 - QG2 VAL 43 10.81 +/- 0.66 0.034% * 0.5772% (0.45 0.02 0.02) = 0.000% HB2 LEU 50 - QG2 VAL 43 14.00 +/- 0.83 0.007% * 0.8844% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 43 15.81 +/- 0.85 0.003% * 0.9349% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 43 16.15 +/- 0.91 0.003% * 0.5293% (0.41 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 43 18.94 +/- 0.97 0.001% * 1.2620% (0.98 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 3 structures by 0.04 A, kept. Peak 1937 (4.85, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.694, support = 0.0189, residual support = 0.0189: HA ASP- 83 - QG2 VAL 43 8.12 +/- 0.18 83.222% * 18.1165% (0.69 0.02 0.02) = 79.821% kept HA ILE 79 - QG2 VAL 43 11.61 +/- 0.90 10.487% * 26.3155% (1.00 0.02 0.02) = 14.611% kept HA THR 10 - QG2 VAL 43 13.66 +/- 0.70 3.775% * 21.1187% (0.80 0.02 0.02) = 4.221% HA ASN 12 - QG2 VAL 43 14.75 +/- 0.53 2.345% * 8.9964% (0.34 0.02 0.02) = 1.117% HA ASP- 54 - QG2 VAL 43 22.83 +/- 0.84 0.171% * 25.4528% (0.97 0.02 0.02) = 0.231% Distance limit 4.37 A violated in 20 structures by 3.59 A, eliminated. Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.57, residual support = 74.2: HA ASP- 44 - QG2 VAL 43 3.21 +/- 0.23 98.731% * 98.4457% (0.98 3.57 74.25) = 99.997% kept HA THR 62 - QG2 VAL 43 7.77 +/- 0.78 0.591% * 0.3416% (0.61 0.02 0.02) = 0.002% HA MET 96 - QG2 VAL 43 8.93 +/- 1.58 0.575% * 0.0869% (0.15 0.02 0.02) = 0.001% HA MET 102 - QG2 VAL 43 14.29 +/- 2.99 0.049% * 0.2114% (0.38 0.02 0.02) = 0.000% HA ASP- 90 - QG2 VAL 43 12.23 +/- 1.06 0.036% * 0.2525% (0.45 0.02 0.02) = 0.000% HA ALA 13 - QG2 VAL 43 14.65 +/- 0.36 0.012% * 0.5052% (0.90 0.02 0.02) = 0.000% T HA THR 14 - QG2 VAL 43 16.20 +/- 0.53 0.007% * 0.1566% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1939 (3.88, 1.00, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 3.25, residual support = 5.8: HA LYS+ 33 - QG1 VAL 43 2.14 +/- 0.39 99.692% * 95.6332% (0.84 3.25 5.80) = 99.998% kept T HB3 SER 45 - QG1 VAL 43 7.34 +/- 0.38 0.114% * 0.6656% (0.95 0.02 16.54) = 0.001% HB THR 41 - QG1 VAL 43 7.60 +/- 0.30 0.064% * 0.3702% (0.53 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 43 8.53 +/- 0.84 0.044% * 0.3702% (0.53 0.02 0.02) = 0.000% T HA VAL 38 - QG1 VAL 43 8.90 +/- 0.56 0.022% * 0.5378% (0.76 0.02 0.02) = 0.000% HA VAL 39 - QG1 VAL 43 8.93 +/- 0.56 0.022% * 0.4268% (0.61 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 43 8.49 +/- 0.45 0.037% * 0.1567% (0.22 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 43 13.20 +/- 0.75 0.002% * 0.6656% (0.95 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 43 14.65 +/- 0.56 0.001% * 0.6104% (0.87 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 43 25.16 +/- 5.52 0.000% * 0.5635% (0.80 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1940 (7.25, 3.69, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 5.13, residual support = 24.6: HN MET 46 - HA VAL 43 3.71 +/- 0.22 97.757% * 99.7278% (0.99 5.13 24.59) = 99.999% kept QE PHE 91 - HA VAL 43 8.10 +/- 2.27 2.143% * 0.0531% (0.14 0.02 0.02) = 0.001% HN ASP- 63 - HA VAL 43 12.09 +/- 0.40 0.088% * 0.0979% (0.25 0.02 0.02) = 0.000% QD PHE 16 - HA VAL 43 16.62 +/- 0.36 0.013% * 0.1212% (0.31 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1941 (8.02, 3.69, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 7.26, residual support = 74.2: O HN ASP- 44 - HA VAL 43 3.59 +/- 0.04 99.942% * 99.5432% (0.87 7.26 74.25) = 100.000% kept HN LYS+ 92 - HA VAL 43 12.87 +/- 0.99 0.053% * 0.1663% (0.53 0.02 0.02) = 0.000% HN ALA 24 - HA VAL 43 19.11 +/- 0.29 0.004% * 0.0879% (0.28 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 43 32.95 +/- 7.20 0.001% * 0.1538% (0.49 0.02 0.02) = 0.000% HN VAL 114 - HA VAL 43 46.26 +/- 8.96 0.000% * 0.0488% (0.15 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1942 (8.90, 3.69, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.56, residual support = 79.0: O HN VAL 43 - HA VAL 43 2.80 +/- 0.04 99.998% * 99.8635% (0.90 5.56 78.99) = 100.000% kept HN LEU 7 - HA VAL 43 16.45 +/- 0.26 0.002% * 0.1365% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1943 (8.03, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 6.18, residual support = 74.2: HN ASP- 44 - HB VAL 43 3.81 +/- 0.49 82.208% * 99.4233% (0.47 6.18 74.25) = 99.984% kept HN LEU 35 - HB VAL 43 5.75 +/- 1.23 17.698% * 0.0718% (0.11 0.02 3.71) = 0.016% HN LYS+ 92 - HB VAL 43 14.51 +/- 1.25 0.035% * 0.2581% (0.38 0.02 0.02) = 0.000% HN PHE 91 - HB VAL 43 13.53 +/- 1.18 0.058% * 0.0565% (0.08 0.02 0.02) = 0.000% HN LYS+ 109 - HB VAL 43 31.71 +/- 6.77 0.001% * 0.0804% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HB VAL 43 45.14 +/- 8.59 0.000% * 0.1100% (0.16 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 1 structures by 0.01 A, kept. Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.424, support = 5.57, residual support = 79.0: O HN VAL 43 - HB VAL 43 2.86 +/- 0.47 99.996% * 99.8635% (0.42 5.57 78.99) = 100.000% kept HN LEU 7 - HB VAL 43 16.46 +/- 1.01 0.004% * 0.1365% (0.16 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1945 (7.33, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.839, support = 0.0197, residual support = 0.0197: HN THR 41 - QG1 VAL 43 6.86 +/- 0.39 43.505% * 32.9664% (0.97 0.02 0.02) = 51.302% kept HN VAL 38 - QG1 VAL 43 6.64 +/- 0.60 53.318% * 24.8050% (0.73 0.02 0.02) = 47.308% kept HN THR 14 - QG1 VAL 43 13.63 +/- 0.64 0.705% * 26.1057% (0.76 0.02 0.02) = 0.659% HD22 ASN 12 - QG1 VAL 43 11.82 +/- 0.96 1.794% * 8.5178% (0.25 0.02 0.02) = 0.547% QE PHE 16 - QG1 VAL 43 13.73 +/- 0.77 0.678% * 7.6051% (0.22 0.02 0.02) = 0.185% Distance limit 4.05 A violated in 20 structures by 1.94 A, eliminated. Peak unassigned. Peak 1946 (8.90, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.49, residual support = 79.0: HN VAL 43 - QG1 VAL 43 2.04 +/- 0.42 99.997% * 99.8617% (0.90 5.49 78.99) = 100.000% kept HN LEU 7 - QG1 VAL 43 14.25 +/- 0.88 0.003% * 0.1383% (0.34 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1947 (8.90, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.02, residual support = 79.0: HN VAL 43 - QG2 VAL 43 3.21 +/- 0.67 99.971% * 72.4455% (0.90 0.02 78.99) = 99.989% kept HN LEU 7 - QG2 VAL 43 13.97 +/- 0.92 0.029% * 27.5545% (0.34 0.02 0.02) = 0.011% Distance limit 3.43 A violated in 12 structures by 0.14 A, eliminated. Peak unassigned. Peak 1948 (8.03, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 7.68, residual support = 74.2: HN ASP- 44 - QG2 VAL 43 2.83 +/- 0.57 94.696% * 99.5353% (1.00 7.68 74.25) = 99.997% kept HN LEU 35 - QG2 VAL 43 5.43 +/- 0.85 5.230% * 0.0578% (0.22 0.02 3.71) = 0.003% HN LYS+ 92 - QG2 VAL 43 11.53 +/- 0.87 0.037% * 0.2080% (0.80 0.02 0.02) = 0.000% HN PHE 91 - QG2 VAL 43 11.13 +/- 0.86 0.037% * 0.0455% (0.18 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 VAL 43 26.75 +/- 4.91 0.000% * 0.0648% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QG2 VAL 43 37.99 +/- 6.58 0.000% * 0.0886% (0.34 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1949 (8.04, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 6.18, residual support = 69.8: HN ASP- 44 - QG1 VAL 43 2.90 +/- 1.05 81.573% * 76.5677% (0.92 6.33 74.25) = 93.693% kept HN LEU 35 - QG1 VAL 43 5.15 +/- 0.80 18.346% * 22.9185% (0.45 3.90 3.71) = 6.307% kept HN LYS+ 92 - QG1 VAL 43 12.80 +/- 0.79 0.033% * 0.2567% (0.98 0.02 0.02) = 0.000% HN PHE 91 - QG1 VAL 43 11.95 +/- 0.87 0.048% * 0.0983% (0.38 0.02 0.02) = 0.000% HN VAL 114 - QG1 VAL 43 37.15 +/- 6.96 0.000% * 0.1588% (0.61 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1950 (7.71, 0.97, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.648, support = 0.02, residual support = 21.0: HN THR 42 - QG2 VAL 43 6.37 +/- 0.37 24.458% * 51.7152% (0.98 0.02 39.92) = 50.646% kept HN LYS+ 34 - QG2 VAL 43 5.01 +/- 0.87 75.387% * 16.2842% (0.31 0.02 1.52) = 49.155% kept HN VAL 73 - QG2 VAL 43 13.99 +/- 0.96 0.155% * 32.0005% (0.61 0.02 0.02) = 0.199% Distance limit 3.98 A violated in 18 structures by 0.71 A, eliminated. Peak unassigned. Peak 1951 (7.33, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.826, support = 0.0194, residual support = 0.0194: HN THR 41 - QG2 VAL 43 8.10 +/- 0.31 42.364% * 32.9664% (0.97 0.02 0.02) = 50.984% kept HN VAL 38 - QG2 VAL 43 7.86 +/- 0.44 50.825% * 24.8050% (0.73 0.02 0.02) = 46.023% kept HN THR 14 - QG2 VAL 43 14.23 +/- 0.52 1.429% * 26.1057% (0.76 0.02 0.02) = 1.362% HD22 ASN 12 - QG2 VAL 43 11.99 +/- 0.62 4.109% * 8.5178% (0.25 0.02 0.02) = 1.278% QE PHE 16 - QG2 VAL 43 14.52 +/- 0.49 1.273% * 7.6051% (0.22 0.02 0.02) = 0.353% Distance limit 4.30 A violated in 20 structures by 2.78 A, eliminated. Peak unassigned. Peak 1953 (2.61, 2.69, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.613, support = 0.0195, residual support = 0.0195: QE LYS+ 99 - HB2 ASP- 44 11.66 +/- 4.64 16.656% * 15.6534% (0.84 0.02 0.02) = 26.638% kept HB3 ASP- 93 - HB2 ASP- 44 7.36 +/- 0.97 38.310% * 6.8029% (0.36 0.02 0.02) = 26.627% kept QB ASN 29 - HB2 ASP- 44 8.38 +/- 0.72 16.258% * 15.9696% (0.86 0.02 0.02) = 26.527% kept HE3 LYS+ 32 - HB2 ASP- 44 7.73 +/- 0.59 25.742% * 6.8029% (0.36 0.02 0.02) = 17.892% kept QB MET 102 - HB2 ASP- 44 14.51 +/- 4.38 2.773% * 7.4188% (0.40 0.02 0.02) = 2.102% HB3 HIS 80 - HB2 ASP- 44 18.39 +/- 0.29 0.126% * 8.0546% (0.43 0.02 0.02) = 0.104% HB3 ASP- 70 - HB2 ASP- 44 20.61 +/- 0.52 0.065% * 8.0546% (0.43 0.02 0.02) = 0.054% HB3 ASP- 6 - HB2 ASP- 44 26.33 +/- 0.39 0.015% * 15.2754% (0.82 0.02 0.02) = 0.023% HB3 TYR 5 - HB2 ASP- 44 22.14 +/- 0.47 0.043% * 4.6009% (0.25 0.02 0.02) = 0.020% HB3 ASP- 75 - HB2 ASP- 44 27.21 +/- 0.56 0.012% * 11.3667% (0.61 0.02 0.02) = 0.014% Distance limit 2.40 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.326, support = 0.0197, residual support = 16.2: HB2 MET 46 - HB2 ASP- 44 7.57 +/- 0.78 66.022% * 11.2995% (0.36 0.02 20.51) = 78.666% kept HB3 GLU- 36 - HB2 ASP- 44 9.13 +/- 0.45 22.291% * 4.8135% (0.16 0.02 0.50) = 11.314% kept QB GLU- 94 - HB2 ASP- 44 10.60 +/- 0.92 10.665% * 7.6419% (0.25 0.02 0.02) = 8.594% kept HB2 LEU 71 - HB2 ASP- 44 18.68 +/- 0.44 0.314% * 27.2419% (0.88 0.02 0.02) = 0.903% HB2 LYS+ 66 - HB2 ASP- 44 17.95 +/- 0.66 0.407% * 5.4393% (0.18 0.02 0.02) = 0.233% HB3 GLU- 19 - HB2 ASP- 44 25.24 +/- 0.51 0.050% * 25.3720% (0.82 0.02 0.02) = 0.133% HG3 PRO 23 - HB2 ASP- 44 19.82 +/- 0.69 0.220% * 4.8135% (0.16 0.02 0.02) = 0.112% HB3 GLN 56 - HB2 ASP- 44 27.34 +/- 0.54 0.031% * 13.3785% (0.43 0.02 0.02) = 0.044% Distance limit 3.78 A violated in 20 structures by 3.26 A, eliminated. Peak unassigned. Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.6, residual support = 43.9: O HA ASP- 44 - HB3 ASP- 44 2.88 +/- 0.11 99.908% * 98.7421% (0.88 3.60 43.89) = 100.000% kept HA MET 102 - HB3 ASP- 44 15.32 +/- 4.86 0.043% * 0.3136% (0.50 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 44 11.14 +/- 0.60 0.031% * 0.2277% (0.36 0.02 0.02) = 0.000% T HA ASP- 90 - HB3 ASP- 44 13.09 +/- 1.60 0.015% * 0.1540% (0.25 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 44 18.38 +/- 0.37 0.002% * 0.4022% (0.64 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 44 21.19 +/- 0.33 0.001% * 0.0855% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HB3 ASP- 44 24.23 +/- 0.28 0.000% * 0.0750% (0.12 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1956 (4.47, 2.69, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.3, residual support = 43.9: O HA ASP- 44 - HB2 ASP- 44 2.88 +/- 0.07 99.911% * 98.6297% (0.88 3.30 43.89) = 100.000% kept HA THR 62 - HB2 ASP- 44 10.73 +/- 0.44 0.039% * 0.2481% (0.36 0.02 0.02) = 0.000% HA MET 102 - HB2 ASP- 44 15.87 +/- 4.83 0.022% * 0.3416% (0.50 0.02 0.02) = 0.000% HA ASP- 90 - HB2 ASP- 44 12.02 +/- 1.46 0.025% * 0.1678% (0.25 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 44 18.42 +/- 0.35 0.001% * 0.4381% (0.64 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 44 21.46 +/- 0.32 0.001% * 0.0931% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASP- 44 24.43 +/- 0.29 0.000% * 0.0817% (0.12 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1957 (2.69, 2.69, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept Peak 1958 (2.69, 2.56, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.856, support = 3.31, residual support = 43.9: O HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.982% * 99.0523% (0.86 3.31 43.89) = 100.000% kept HB2 ASP- 93 - HB3 ASP- 44 8.40 +/- 1.89 0.018% * 0.5376% (0.77 0.02 0.02) = 0.000% HB3 PHE 51 - HB3 ASP- 44 23.70 +/- 0.20 0.000% * 0.3016% (0.43 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 ASP- 44 26.91 +/- 0.68 0.000% * 0.1085% (0.16 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1961 (8.02, 4.47, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.751, support = 5.76, residual support = 43.9: O HN ASP- 44 - HA ASP- 44 2.77 +/- 0.05 99.967% * 99.4244% (0.75 5.76 43.89) = 100.000% kept HN LYS+ 92 - HA ASP- 44 10.91 +/- 0.96 0.032% * 0.2095% (0.46 0.02 0.02) = 0.000% HN ALA 24 - HA ASP- 44 20.75 +/- 0.58 0.001% * 0.1107% (0.24 0.02 0.02) = 0.000% HN LYS+ 109 - HA ASP- 44 33.44 +/- 5.42 0.000% * 0.1939% (0.42 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 44 47.21 +/- 7.22 0.000% * 0.0615% (0.13 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1963 (7.80, 2.69, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.538, support = 6.24, residual support = 47.0: HN SER 45 - HB2 ASP- 44 3.52 +/- 0.30 99.759% * 99.3576% (0.54 6.24 47.02) = 99.999% kept HN LEU 37 - HB2 ASP- 44 11.65 +/- 0.39 0.083% * 0.4965% (0.84 0.02 0.02) = 0.000% HN GLU- 36 - HB2 ASP- 44 10.44 +/- 0.42 0.158% * 0.1459% (0.25 0.02 0.50) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.24, residual support = 43.9: O HN ASP- 44 - HB2 ASP- 44 3.17 +/- 0.30 99.829% * 99.3201% (0.88 5.24 43.89) = 100.000% kept HN LYS+ 92 - HB2 ASP- 44 11.61 +/- 0.84 0.052% * 0.3043% (0.71 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 44 11.00 +/- 1.20 0.082% * 0.0666% (0.16 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 44 11.99 +/- 0.44 0.038% * 0.0846% (0.20 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 44 32.75 +/- 5.48 0.000% * 0.0948% (0.22 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 44 46.79 +/- 6.77 0.000% * 0.1296% (0.30 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1965 (8.03, 2.56, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.85, residual support = 43.9: O HN ASP- 44 - HB3 ASP- 44 2.13 +/- 0.30 99.974% * 99.3907% (0.88 5.85 43.89) = 100.000% kept HN LYS+ 92 - HB3 ASP- 44 12.77 +/- 0.96 0.007% * 0.2727% (0.71 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 44 12.07 +/- 1.32 0.013% * 0.0597% (0.16 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 44 11.09 +/- 0.52 0.006% * 0.0758% (0.20 0.02 0.02) = 0.000% HN LYS+ 109 - HB3 ASP- 44 31.88 +/- 5.66 0.000% * 0.0849% (0.22 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 44 45.96 +/- 6.94 0.000% * 0.1162% (0.30 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1966 (8.24, 2.56, 40.90 ppm): 5 chemical-shift based assignments, quality = 0.382, support = 0.0194, residual support = 0.0194: HN ASP- 93 - HB3 ASP- 44 9.76 +/- 1.83 88.676% * 9.3503% (0.30 0.02 0.02) = 76.554% kept HN ASP- 90 - HB3 ASP- 44 14.70 +/- 1.10 9.603% * 22.8959% (0.74 0.02 0.02) = 20.300% kept HN ASP- 70 - HB3 ASP- 44 21.39 +/- 0.47 1.174% * 16.6259% (0.54 0.02 0.02) = 1.802% HN ASP- 52 - HB3 ASP- 44 25.27 +/- 0.22 0.433% * 27.3505% (0.88 0.02 0.02) = 1.093% HN THR 111 - HB3 ASP- 44 37.48 +/- 6.03 0.114% * 23.7774% (0.77 0.02 0.02) = 0.251% Distance limit 4.28 A violated in 20 structures by 5.28 A, eliminated. Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.819, support = 5.85, residual support = 47.0: HN SER 45 - HB3 ASP- 44 3.54 +/- 0.29 99.563% * 99.4303% (0.82 5.85 47.02) = 99.999% kept HN GLU- 36 - HB3 ASP- 44 9.50 +/- 0.46 0.285% * 0.3611% (0.87 0.02 0.50) = 0.001% HN LEU 37 - HB3 ASP- 44 10.54 +/- 0.52 0.152% * 0.2086% (0.50 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1968 (4.53, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 3.0, residual support = 56.8: O T HA SER 45 - HB2 SER 45 2.97 +/- 0.06 98.147% * 96.4017% (0.98 3.00 56.81) = 99.990% kept HA THR 41 - HB2 SER 45 5.90 +/- 0.22 1.644% * 0.5158% (0.78 0.02 7.08) = 0.009% HA PHE 91 - HB2 SER 45 10.69 +/- 0.80 0.050% * 0.6384% (0.97 0.02 0.02) = 0.000% T HA TYR 100 - HB2 SER 45 16.02 +/- 4.92 0.045% * 0.4424% (0.67 0.02 0.02) = 0.000% HA ASP- 93 - HB2 SER 45 10.19 +/- 0.83 0.070% * 0.1606% (0.24 0.02 0.02) = 0.000% HB THR 11 - HB2 SER 45 11.68 +/- 0.40 0.027% * 0.2417% (0.37 0.02 0.02) = 0.000% HA MET 96 - HB2 SER 45 14.10 +/- 1.69 0.013% * 0.1128% (0.17 0.02 0.02) = 0.000% HB THR 10 - HB2 SER 45 17.24 +/- 0.42 0.003% * 0.2648% (0.40 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 SER 45 20.54 +/- 0.28 0.001% * 0.6441% (0.98 0.02 0.02) = 0.000% HA PRO 23 - HB2 SER 45 23.89 +/- 0.43 0.000% * 0.5777% (0.88 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1969 (4.53, 3.88, 23.10 ppm): 20 chemical-shift based assignments, quality = 0.963, support = 3.27, residual support = 56.8: O T HA SER 45 - HB3 SER 45 2.54 +/- 0.21 99.040% * 95.9342% (0.96 3.27 56.81) = 99.997% kept T HA THR 41 - HB3 SER 45 6.79 +/- 0.77 0.545% * 0.4704% (0.77 0.02 7.08) = 0.003% HA PHE 91 - HB3 SER 45 9.55 +/- 0.72 0.041% * 0.5823% (0.96 0.02 0.02) = 0.000% HB THR 11 - HA VAL 38 7.25 +/- 0.40 0.216% * 0.0447% (0.07 0.02 2.06) = 0.000% HA ASP- 93 - HB3 SER 45 9.52 +/- 0.94 0.043% * 0.1465% (0.24 0.02 0.02) = 0.000% T HA TYR 100 - HB3 SER 45 16.64 +/- 4.88 0.012% * 0.4036% (0.66 0.02 0.02) = 0.000% HA THR 41 - HA VAL 38 9.31 +/- 0.10 0.044% * 0.0953% (0.16 0.02 0.02) = 0.000% HA LYS+ 20 - HA VAL 38 10.34 +/- 0.34 0.024% * 0.1190% (0.20 0.02 0.02) = 0.000% HB THR 11 - HB3 SER 45 11.90 +/- 0.66 0.012% * 0.2205% (0.36 0.02 0.02) = 0.000% HB THR 10 - HA VAL 38 11.80 +/- 0.38 0.011% * 0.0489% (0.08 0.02 0.02) = 0.000% HA MET 96 - HB3 SER 45 14.15 +/- 1.72 0.005% * 0.1029% (0.17 0.02 0.02) = 0.000% T HA SER 45 - HA VAL 38 14.82 +/- 0.18 0.003% * 0.1188% (0.20 0.02 0.02) = 0.000% HB THR 10 - HB3 SER 45 17.28 +/- 0.52 0.001% * 0.2415% (0.40 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 SER 45 21.27 +/- 0.52 0.000% * 0.5875% (0.97 0.02 0.02) = 0.000% HA PRO 23 - HA VAL 38 18.68 +/- 0.21 0.001% * 0.1067% (0.18 0.02 0.02) = 0.000% HA PRO 23 - HB3 SER 45 24.53 +/- 0.44 0.000% * 0.5269% (0.87 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 38 19.94 +/- 1.38 0.001% * 0.1180% (0.19 0.02 0.02) = 0.000% T HA TYR 100 - HA VAL 38 23.66 +/- 3.14 0.000% * 0.0818% (0.13 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 38 19.77 +/- 0.78 0.001% * 0.0297% (0.05 0.02 0.02) = 0.000% HA MET 96 - HA VAL 38 22.68 +/- 1.82 0.000% * 0.0208% (0.03 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1970 (1.22, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 3.9, residual support = 29.5: QG2 THR 85 - HB2 SER 45 3.22 +/- 0.51 99.970% * 99.5294% (0.93 3.90 29.53) = 100.000% kept QG2 THR 10 - HB2 SER 45 14.02 +/- 0.35 0.019% * 0.3360% (0.61 0.02 0.02) = 0.000% HB3 LEU 61 - HB2 SER 45 15.71 +/- 0.62 0.011% * 0.1346% (0.24 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1971 (0.96, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.334, support = 4.22, residual support = 7.08: QG2 THR 41 - HB2 SER 45 3.71 +/- 0.09 96.571% * 96.0183% (0.33 4.22 7.08) = 99.962% kept QG2 VAL 43 - HB2 SER 45 6.57 +/- 0.37 3.391% * 1.0198% (0.75 0.02 16.54) = 0.037% QG2 THR 10 - HB2 SER 45 14.02 +/- 0.35 0.033% * 1.2892% (0.95 0.02 0.02) = 0.000% HG LEU 57 - HB2 SER 45 19.80 +/- 0.61 0.004% * 0.8633% (0.63 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 SER 45 27.63 +/- 0.41 0.001% * 0.8094% (0.59 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1972 (0.84, 4.08, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.951, support = 5.24, residual support = 56.7: QG1 VAL 84 - HB2 SER 45 3.60 +/- 0.27 76.337% * 42.7822% (0.98 4.67 56.68) = 72.999% kept QG2 VAL 84 - HB2 SER 45 4.61 +/- 0.39 21.623% * 55.8499% (0.88 6.78 56.68) = 26.993% kept QG2 VAL 39 - HB2 SER 45 6.80 +/- 0.27 1.747% * 0.1832% (0.98 0.02 0.02) = 0.007% QD2 LEU 37 - HB2 SER 45 10.89 +/- 0.87 0.113% * 0.1334% (0.71 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 SER 45 12.07 +/- 0.25 0.055% * 0.1836% (0.98 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 SER 45 12.07 +/- 0.13 0.054% * 0.1593% (0.85 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 SER 45 13.65 +/- 0.20 0.026% * 0.1800% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HB2 SER 45 14.02 +/- 0.35 0.022% * 0.1316% (0.70 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 SER 45 16.47 +/- 0.39 0.008% * 0.1470% (0.78 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 SER 45 17.80 +/- 0.20 0.005% * 0.0755% (0.40 0.02 0.02) = 0.000% HG LEU 71 - HB2 SER 45 19.82 +/- 0.43 0.003% * 0.1334% (0.71 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 SER 45 16.62 +/- 0.61 0.008% * 0.0409% (0.22 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1973 (1.21, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 4.16, residual support = 29.5: T QG2 THR 85 - HB3 SER 45 3.28 +/- 0.59 99.612% * 99.2206% (0.70 4.16 29.53) = 100.000% kept HG13 ILE 48 - HB3 SER 45 10.69 +/- 0.62 0.116% * 0.1461% (0.21 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 10.38 +/- 0.33 0.134% * 0.0854% (0.13 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.95 +/- 0.54 0.022% * 0.4217% (0.62 0.02 0.02) = 0.000% T QG2 THR 85 - HA VAL 38 11.45 +/- 0.59 0.079% * 0.0965% (0.14 0.02 0.02) = 0.000% HG13 ILE 48 - HA VAL 38 12.89 +/- 0.31 0.037% * 0.0296% (0.04 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1974 (0.89, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.165, support = 5.06, residual support = 121.1: O T QG2 VAL 38 - HA VAL 38 2.84 +/- 0.16 58.350% * 75.0292% (0.18 4.84 121.37) = 87.166% kept QD2 LEU 37 - HA VAL 38 3.45 +/- 1.15 39.105% * 16.4768% (0.03 6.52 119.44) = 12.829% kept T QG1 VAL 39 - HA VAL 38 4.79 +/- 0.19 2.312% * 0.0729% (0.04 0.02 71.61) = 0.003% T QG1 VAL 39 - HB3 SER 45 7.96 +/- 1.19 0.135% * 0.3599% (0.21 0.02 0.02) = 0.001% T QG2 VAL 38 - HB3 SER 45 11.34 +/- 0.82 0.011% * 1.5290% (0.91 0.02 0.02) = 0.000% T QG1 VAL 97 - HB3 SER 45 11.56 +/- 2.77 0.033% * 0.3599% (0.21 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 10.38 +/- 0.33 0.020% * 0.2701% (0.16 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.95 +/- 0.54 0.004% * 1.3333% (0.80 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 SER 45 11.78 +/- 0.94 0.014% * 0.2494% (0.15 0.02 0.02) = 0.000% T QD1 LEU 7 - HA VAL 38 12.11 +/- 0.32 0.008% * 0.1986% (0.12 0.02 0.02) = 0.000% T QD1 LEU 7 - HB3 SER 45 16.98 +/- 0.66 0.001% * 0.9804% (0.59 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.81 +/- 0.24 0.002% * 0.3599% (0.21 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 SER 45 17.72 +/- 0.17 0.001% * 0.6066% (0.36 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.87 +/- 0.31 0.002% * 0.0729% (0.04 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 38 16.65 +/- 0.31 0.001% * 0.1229% (0.07 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 38 18.71 +/- 2.11 0.001% * 0.0729% (0.04 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 38.58 +/-10.84 0.000% * 0.3210% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 41.57 +/- 6.94 0.000% * 1.5844% (0.95 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1975 (1.00, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.182, support = 4.14, residual support = 115.5: O T QG1 VAL 38 - HA VAL 38 2.15 +/- 0.04 96.791% * 36.4050% (0.19 4.35 121.37) = 95.141% kept T QG2 THR 41 - HB3 SER 45 4.27 +/- 0.73 3.040% * 59.1758% (0.43 3.13 7.08) = 4.857% T QG1 VAL 43 - HB3 SER 45 7.34 +/- 0.38 0.064% * 0.8424% (0.97 0.02 16.54) = 0.001% T QG2 THR 62 - HB3 SER 45 10.15 +/- 0.77 0.010% * 0.5109% (0.59 0.02 0.02) = 0.000% QG2 THR 41 - HA VAL 38 7.32 +/- 0.17 0.062% * 0.0765% (0.09 0.02 0.02) = 0.000% T QG1 VAL 43 - HA VAL 38 8.90 +/- 0.56 0.021% * 0.1707% (0.20 0.02 0.02) = 0.000% T QG1 VAL 38 - HB3 SER 45 13.11 +/- 0.59 0.002% * 0.8257% (0.95 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 38 10.38 +/- 0.33 0.008% * 0.1703% (0.20 0.02 0.02) = 0.000% T QG2 THR 10 - HB3 SER 45 13.95 +/- 0.54 0.001% * 0.8405% (0.96 0.02 0.02) = 0.000% T QG2 THR 106 - HB3 SER 45 25.15 +/- 6.52 0.000% * 0.7307% (0.84 0.02 0.02) = 0.000% T QG2 THR 62 - HA VAL 38 15.91 +/- 0.78 0.001% * 0.1035% (0.12 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 38 24.86 +/- 8.47 0.000% * 0.1480% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1976 (0.84, 4.53, 57.40 ppm): 24 chemical-shift based assignments, quality = 0.891, support = 5.53, residual support = 56.7: QG1 VAL 84 - HA SER 45 2.42 +/- 0.54 79.912% * 41.8081% (0.86 5.29 56.68) = 74.711% kept T QG2 VAL 84 - HA SER 45 3.31 +/- 0.18 19.947% * 56.6948% (0.99 6.23 56.68) = 25.289% kept QG2 VAL 39 - HA SER 45 7.82 +/- 0.23 0.089% * 0.1681% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HA SER 45 11.33 +/- 0.13 0.010% * 0.1817% (0.99 0.02 0.02) = 0.000% QG2 ILE 9 - HA SER 45 12.28 +/- 0.20 0.006% * 0.1633% (0.89 0.02 0.02) = 0.000% QD2 LEU 37 - HA SER 45 11.89 +/- 0.98 0.009% * 0.0816% (0.44 0.02 0.02) = 0.000% QD1 ILE 9 - HA SER 45 13.44 +/- 0.19 0.004% * 0.1458% (0.79 0.02 0.02) = 0.000% QG2 THR 10 - HA SER 45 13.72 +/- 0.28 0.003% * 0.1269% (0.69 0.02 0.02) = 0.000% QD2 LEU 61 - HA SER 45 12.26 +/- 0.70 0.007% * 0.0506% (0.27 0.02 0.02) = 0.000% QD1 LEU 68 - HA SER 45 15.41 +/- 0.44 0.002% * 0.0958% (0.52 0.02 0.02) = 0.000% HG LEU 71 - HA SER 45 17.67 +/- 0.50 0.001% * 0.1722% (0.94 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 100 15.40 +/- 4.03 0.004% * 0.0278% (0.15 0.02 0.02) = 0.000% T QG2 VAL 84 - HA TYR 100 16.31 +/- 3.44 0.002% * 0.0321% (0.17 0.02 0.02) = 0.000% QD1 LEU 50 - HA SER 45 16.26 +/- 0.17 0.001% * 0.0360% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 100 18.63 +/- 3.32 0.001% * 0.0296% (0.16 0.02 0.02) = 0.000% QD2 LEU 37 - HA TYR 100 17.31 +/- 2.82 0.001% * 0.0144% (0.08 0.02 0.02) = 0.000% QG2 ILE 79 - HA TYR 100 19.90 +/- 2.14 0.000% * 0.0320% (0.17 0.02 0.02) = 0.000% QG2 ILE 9 - HA TYR 100 21.07 +/- 2.37 0.000% * 0.0288% (0.16 0.02 0.02) = 0.000% QD1 LEU 68 - HA TYR 100 19.65 +/- 2.31 0.000% * 0.0169% (0.09 0.02 0.02) = 0.000% QD1 ILE 9 - HA TYR 100 21.23 +/- 2.17 0.000% * 0.0257% (0.14 0.02 0.02) = 0.000% HG LEU 71 - HA TYR 100 22.39 +/- 2.54 0.000% * 0.0303% (0.16 0.02 0.02) = 0.000% QD2 LEU 61 - HA TYR 100 20.47 +/- 1.93 0.000% * 0.0089% (0.05 0.02 0.02) = 0.000% T QG2 THR 10 - HA TYR 100 24.74 +/- 2.56 0.000% * 0.0223% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HA TYR 100 23.79 +/- 1.95 0.000% * 0.0063% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1977 (4.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1978 (7.24, 4.08, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 5.56, residual support = 69.7: HN MET 46 - HB2 SER 45 4.32 +/- 0.06 100.000% *100.0000% (0.82 5.56 69.65) = 100.000% kept Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1979 (7.77, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.43, residual support = 56.8: O HN SER 45 - HB2 SER 45 2.79 +/- 0.36 99.886% * 99.3214% (0.67 5.43 56.81) = 100.000% kept HN GLU- 36 - HB2 SER 45 9.53 +/- 0.31 0.073% * 0.5142% (0.95 0.02 0.02) = 0.000% HN LEU 37 - HB2 SER 45 10.48 +/- 0.33 0.041% * 0.1644% (0.30 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1980 (8.64, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.777, support = 6.28, residual support = 34.8: HN THR 85 - HB2 SER 45 3.54 +/- 0.84 73.599% * 59.0890% (0.85 6.01 29.53) = 80.436% kept HN VAL 84 - HB2 SER 45 4.27 +/- 0.66 25.993% * 40.6937% (0.48 7.38 56.68) = 19.564% kept HN VAL 82 - HB2 SER 45 8.92 +/- 0.35 0.386% * 0.1103% (0.48 0.02 0.02) = 0.001% HN LEU 61 - HB2 SER 45 14.63 +/- 0.34 0.022% * 0.0505% (0.22 0.02 0.02) = 0.000% HN MET 1 - HB2 SER 45 34.65 +/- 2.74 0.000% * 0.0565% (0.24 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1981 (7.33, 3.88, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.18, support = 8.42, residual support = 121.4: O HN VAL 38 - HA VAL 38 2.81 +/- 0.01 98.768% * 95.4198% (0.18 8.43 121.37) = 99.995% kept HN THR 41 - HB3 SER 45 8.12 +/- 0.80 0.212% * 1.2006% (0.96 0.02 7.08) = 0.003% HN THR 41 - HA VAL 38 6.76 +/- 0.16 0.519% * 0.2432% (0.19 0.02 0.02) = 0.001% QE PHE 16 - HA VAL 38 7.38 +/- 0.46 0.328% * 0.1009% (0.08 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 SER 45 10.69 +/- 1.25 0.042% * 0.5431% (0.43 0.02 0.02) = 0.000% HN VAL 38 - HB3 SER 45 12.61 +/- 0.69 0.013% * 1.1182% (0.89 0.02 0.02) = 0.000% HN THR 14 - HA VAL 38 9.18 +/- 0.34 0.084% * 0.1291% (0.10 0.02 0.02) = 0.000% HD22 ASN 12 - HA VAL 38 11.32 +/- 1.07 0.027% * 0.1100% (0.09 0.02 0.02) = 0.000% HN THR 14 - HB3 SER 45 15.26 +/- 0.73 0.004% * 0.6373% (0.51 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 17.93 +/- 0.85 0.002% * 0.4980% (0.40 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1982 (7.77, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 5.96, residual support = 56.1: O HN SER 45 - HB3 SER 45 3.66 +/- 0.13 86.683% * 89.7546% (0.66 6.04 56.81) = 98.703% kept HN LEU 37 - HA VAL 38 5.19 +/- 0.07 10.672% * 9.5499% (0.06 7.06 119.44) = 1.293% HN GLU- 36 - HA VAL 38 6.69 +/- 0.07 2.349% * 0.0845% (0.19 0.02 22.79) = 0.003% HN GLU- 36 - HB3 SER 45 10.48 +/- 0.57 0.161% * 0.4173% (0.93 0.02 0.02) = 0.001% HN LEU 37 - HB3 SER 45 11.59 +/- 0.61 0.088% * 0.1335% (0.30 0.02 0.02) = 0.000% HN SER 45 - HA VAL 38 12.85 +/- 0.19 0.047% * 0.0602% (0.13 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1983 (8.31, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.18, support = 7.9, residual support = 71.6: O HN VAL 39 - HA VAL 38 3.60 +/- 0.02 98.393% * 93.5876% (0.18 7.90 71.61) = 99.993% kept HN ASP- 83 - HB3 SER 45 7.95 +/- 0.73 1.001% * 0.3161% (0.24 0.02 0.02) = 0.003% HN VAL 39 - HB3 SER 45 10.89 +/- 0.74 0.140% * 1.1701% (0.89 0.02 0.02) = 0.002% HN MET 102 - HB3 SER 45 18.38 +/- 5.90 0.086% * 0.9687% (0.74 0.02 0.02) = 0.001% HN SER 103 - HB3 SER 45 20.11 +/- 6.58 0.090% * 0.2508% (0.19 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 17.07 +/- 5.13 0.067% * 0.3161% (0.24 0.02 0.02) = 0.000% HN LEU 28 - HB3 SER 45 15.79 +/- 0.46 0.014% * 1.0995% (0.84 0.02 0.02) = 0.000% HN ASP- 83 - HA VAL 38 10.26 +/- 0.41 0.188% * 0.0640% (0.05 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 38 17.32 +/- 0.24 0.008% * 0.2227% (0.17 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 25.02 +/- 0.34 0.001% * 0.9204% (0.70 0.02 0.02) = 0.000% HN MET 102 - HA VAL 38 24.05 +/- 4.85 0.003% * 0.1962% (0.15 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 22.76 +/- 0.44 0.002% * 0.1865% (0.14 0.02 0.02) = 0.000% HN SER 103 - HA VAL 38 24.52 +/- 5.70 0.003% * 0.0508% (0.04 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 38 23.65 +/- 3.40 0.002% * 0.0640% (0.05 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 26.32 +/- 0.41 0.001% * 0.1715% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 22.69 +/- 0.49 0.002% * 0.0348% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 40.02 +/-12.48 0.000% * 0.0640% (0.05 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 43.37 +/- 8.30 0.000% * 0.3161% (0.24 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1984 (8.64, 3.88, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.791, support = 6.4, residual support = 33.0: HN THR 85 - HB3 SER 45 2.88 +/- 0.47 82.749% * 58.6108% (0.84 6.21 29.53) = 87.383% kept HN VAL 84 - HB3 SER 45 3.84 +/- 0.56 17.047% * 41.0783% (0.47 7.75 56.68) = 12.617% kept HN VAL 82 - HB3 SER 45 8.84 +/- 0.53 0.116% * 0.1060% (0.47 0.02 0.02) = 0.000% HN VAL 82 - HA VAL 38 10.47 +/- 0.46 0.053% * 0.0215% (0.10 0.02 0.02) = 0.000% HN LEU 61 - HB3 SER 45 14.28 +/- 0.33 0.008% * 0.0485% (0.21 0.02 0.02) = 0.000% HN THR 85 - HA VAL 38 13.66 +/- 0.36 0.009% * 0.0383% (0.17 0.02 0.02) = 0.000% HN VAL 84 - HA VAL 38 12.51 +/- 0.18 0.017% * 0.0215% (0.10 0.02 0.02) = 0.000% HN LEU 61 - HA VAL 38 17.96 +/- 0.41 0.002% * 0.0098% (0.04 0.02 0.02) = 0.000% HN MET 1 - HB3 SER 45 35.32 +/- 2.69 0.000% * 0.0543% (0.24 0.02 0.02) = 0.000% HN MET 1 - HA VAL 38 28.77 +/- 2.21 0.000% * 0.0110% (0.05 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1985 (7.25, 4.53, 57.40 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.56, residual support = 69.6: O HN MET 46 - HA SER 45 2.85 +/- 0.08 95.508% * 99.6422% (0.98 5.56 69.65) = 99.998% kept QE PHE 91 - HA SER 45 5.77 +/- 2.18 4.455% * 0.0489% (0.13 0.02 0.02) = 0.002% HN ASP- 63 - HA SER 45 12.47 +/- 0.45 0.014% * 0.0901% (0.25 0.02 0.02) = 0.000% HN MET 46 - HA TYR 100 16.42 +/- 3.84 0.012% * 0.0631% (0.17 0.02 0.02) = 0.000% QD PHE 16 - HA SER 45 19.49 +/- 0.29 0.001% * 0.1116% (0.31 0.02 0.02) = 0.000% QE PHE 91 - HA TYR 100 17.93 +/- 4.71 0.008% * 0.0086% (0.02 0.02 0.02) = 0.000% HN ASP- 63 - HA TYR 100 20.10 +/- 2.00 0.001% * 0.0159% (0.04 0.02 0.02) = 0.000% QD PHE 16 - HA TYR 100 29.63 +/- 2.91 0.000% * 0.0196% (0.05 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1986 (7.79, 4.53, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 5.43, residual support = 56.8: O HN SER 45 - HA SER 45 2.91 +/- 0.01 99.855% * 99.2306% (0.99 5.43 56.81) = 100.000% kept HN GLU- 36 - HA SER 45 10.02 +/- 0.24 0.061% * 0.2934% (0.79 0.02 0.02) = 0.000% HN LEU 37 - HA SER 45 11.66 +/- 0.23 0.024% * 0.3061% (0.83 0.02 0.02) = 0.000% HN SER 45 - HA TYR 100 14.74 +/- 4.22 0.056% * 0.0644% (0.17 0.02 0.02) = 0.000% HN GLU- 36 - HA TYR 100 18.38 +/- 2.92 0.003% * 0.0517% (0.14 0.02 0.02) = 0.000% HN LEU 37 - HA TYR 100 18.82 +/- 3.03 0.002% * 0.0539% (0.15 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1987 (7.24, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 7.25, residual support = 119.5: O HN MET 46 - HB2 MET 46 2.97 +/- 0.35 100.000% *100.0000% (0.66 7.25 119.47) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1988 (7.78, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 6.7, residual support = 69.6: HN SER 45 - HB3 MET 46 3.96 +/- 0.82 78.850% * 99.5027% (0.53 6.70 69.65) = 99.919% kept HN GLU- 36 - HB3 MET 46 5.24 +/- 0.26 19.076% * 0.3152% (0.56 0.02 0.02) = 0.077% HN LEU 37 - HB3 MET 46 7.45 +/- 0.35 2.074% * 0.1821% (0.33 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1989 (7.77, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 5.76, residual support = 69.5: HN SER 45 - HB2 MET 46 4.47 +/- 0.57 69.391% * 99.3616% (0.55 5.77 69.65) = 99.800% kept HN GLU- 36 - HB2 MET 46 5.29 +/- 0.23 27.580% * 0.4837% (0.77 0.02 0.02) = 0.193% HN LEU 37 - HB2 MET 46 7.54 +/- 0.36 3.029% * 0.1547% (0.24 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.92, residual support = 74.2: HN ARG+ 47 - HB2 MET 46 3.73 +/- 0.46 100.000% *100.0000% (0.79 6.92 74.24) = 100.000% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.29, residual support = 74.2: HN ARG+ 47 - HB3 MET 46 4.08 +/- 0.38 100.000% *100.0000% (0.52 7.29 74.24) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 7.25, residual support = 119.5: O HN MET 46 - HB3 MET 46 2.63 +/- 0.30 100.000% *100.0000% (0.48 7.25 119.47) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1993 (7.25, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 6.64, residual support = 119.5: HN MET 46 - HG2 MET 46 4.46 +/- 0.10 84.555% * 99.7898% (0.70 6.64 119.47) = 99.992% kept QE PHE 91 - HG2 MET 46 6.65 +/- 1.59 15.173% * 0.0410% (0.10 0.02 0.02) = 0.007% HN ASP- 63 - HG2 MET 46 12.57 +/- 0.78 0.177% * 0.0756% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HG2 MET 46 13.86 +/- 0.29 0.096% * 0.0936% (0.22 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 4.42, residual support = 17.2: HN VAL 82 - HG2 MET 46 3.12 +/- 0.15 98.255% * 98.7163% (0.70 4.42 17.17) = 99.998% kept HN THR 85 - HG2 MET 46 6.34 +/- 0.49 1.671% * 0.0790% (0.12 0.02 0.83) = 0.001% HN LEU 61 - HG2 MET 46 10.74 +/- 0.77 0.065% * 0.4165% (0.66 0.02 0.02) = 0.000% HN LEU 57 - HG2 MET 46 18.26 +/- 0.63 0.003% * 0.2918% (0.46 0.02 0.02) = 0.000% HN GLU- 19 - HG2 MET 46 15.37 +/- 0.24 0.007% * 0.0696% (0.11 0.02 0.02) = 0.000% HN MET 1 - HG2 MET 46 30.34 +/- 2.49 0.000% * 0.4268% (0.67 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.92, residual support = 74.2: HN ARG+ 47 - HG2 MET 46 2.61 +/- 0.18 100.000% *100.0000% (0.71 6.92 74.24) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 0.0199, residual support = 17.1: HN VAL 82 - HA MET 46 4.20 +/- 0.14 99.619% * 20.5623% (0.76 0.02 17.17) = 99.562% kept HN LEU 61 - HA MET 46 10.84 +/- 0.37 0.349% * 24.5629% (0.91 0.02 0.02) = 0.417% HN LEU 57 - HA MET 46 18.88 +/- 0.55 0.012% * 22.0778% (0.82 0.02 0.02) = 0.013% HN GLU- 19 - HA MET 46 17.58 +/- 0.25 0.019% * 8.3973% (0.31 0.02 0.02) = 0.008% HN MET 1 - HA MET 46 31.79 +/- 2.56 0.001% * 24.3997% (0.90 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 16 structures by 0.24 A, eliminated. Peak unassigned. Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.66, residual support = 74.2: O HN ARG+ 47 - HA MET 46 2.32 +/- 0.04 100.000% *100.0000% (0.91 6.66 74.24) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1998 (3.69, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.575, support = 4.91, residual support = 24.6: HA VAL 43 - HB3 MET 46 2.34 +/- 0.47 99.996% * 99.6079% (0.57 4.91 24.59) = 100.000% kept HA2 GLY 59 - HB3 MET 46 15.08 +/- 0.94 0.004% * 0.3921% (0.56 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.571, support = 2.0, residual support = 5.3: HE2 LYS+ 32 - HB3 MET 46 3.58 +/- 0.79 96.706% * 97.1011% (0.57 2.00 5.31) = 99.975% kept HB3 PHE 91 - HB3 MET 46 9.38 +/- 1.69 1.582% * 0.8786% (0.52 0.02 0.02) = 0.015% HD3 ARG+ 47 - HB3 MET 46 8.18 +/- 0.79 1.568% * 0.5942% (0.35 0.02 74.24) = 0.010% T HG2 MET 26 - HB3 MET 46 12.13 +/- 0.44 0.111% * 0.1512% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 MET 46 18.22 +/- 3.95 0.023% * 0.2724% (0.16 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 MET 46 19.18 +/- 0.77 0.007% * 0.7845% (0.46 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 46 23.44 +/- 0.74 0.002% * 0.2181% (0.13 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 2.0, residual support = 5.31: HE3 LYS+ 32 - HB3 MET 46 3.72 +/- 0.56 99.948% * 95.7297% (0.44 2.00 5.31) = 99.999% kept QB MET 102 - HB3 MET 46 18.61 +/- 4.16 0.028% * 0.9096% (0.42 0.02 0.02) = 0.000% QB ASP- 105 - HB3 MET 46 23.34 +/- 5.72 0.011% * 1.1563% (0.53 0.02 0.02) = 0.000% HB3 ASP- 70 - HB3 MET 46 18.30 +/- 0.37 0.009% * 0.8604% (0.40 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 MET 46 21.68 +/- 0.73 0.003% * 0.3866% (0.18 0.02 0.02) = 0.000% QB ASP- 112 - HB3 MET 46 38.69 +/- 7.96 0.000% * 0.9573% (0.44 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2001 (0.97, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.408, support = 3.96, residual support = 24.4: QG2 THR 41 - HB3 MET 46 3.56 +/- 0.47 69.907% * 33.6000% (0.30 3.76 24.24) = 54.383% kept QG2 VAL 43 - HB3 MET 46 4.21 +/- 0.54 29.953% * 65.7777% (0.53 4.19 24.59) = 45.616% kept T QG2 THR 10 - HB3 MET 46 10.84 +/- 0.51 0.127% * 0.3302% (0.56 0.02 0.02) = 0.001% HG LEU 57 - HB3 MET 46 16.38 +/- 0.88 0.012% * 0.1523% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 MET 46 22.24 +/- 0.63 0.002% * 0.1397% (0.24 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2002 (0.84, 1.81, 37.34 ppm): 12 chemical-shift based assignments, quality = 0.571, support = 7.35, residual support = 56.5: QG2 VAL 84 - HB3 MET 46 4.15 +/- 0.10 67.639% * 72.5714% (0.57 7.67 56.57) = 93.122% kept QG1 VAL 84 - HB3 MET 46 5.56 +/- 0.55 13.754% * 26.1303% (0.52 3.07 56.57) = 6.818% kept QG2 VAL 39 - HB3 MET 46 5.52 +/- 0.28 12.647% * 0.1795% (0.55 0.02 0.02) = 0.043% T QG2 ILE 79 - HB3 MET 46 7.54 +/- 0.53 2.050% * 0.1880% (0.57 0.02 0.02) = 0.007% T QG2 ILE 9 - HB3 MET 46 8.24 +/- 0.41 1.142% * 0.1751% (0.53 0.02 0.02) = 0.004% QD2 LEU 37 - HB3 MET 46 8.25 +/- 0.96 1.408% * 0.0923% (0.28 0.02 0.02) = 0.002% QD1 ILE 9 - HB3 MET 46 9.22 +/- 0.48 0.587% * 0.1585% (0.48 0.02 0.02) = 0.002% T QG2 THR 10 - HB3 MET 46 10.84 +/- 0.51 0.221% * 0.1328% (0.40 0.02 0.02) = 0.001% QD2 LEU 61 - HB3 MET 46 10.39 +/- 1.12 0.344% * 0.0473% (0.14 0.02 0.02) = 0.000% T QD1 LEU 68 - HB3 MET 46 11.89 +/- 0.43 0.124% * 0.1074% (0.33 0.02 0.02) = 0.000% HG LEU 71 - HB3 MET 46 15.26 +/- 0.36 0.028% * 0.1751% (0.53 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 MET 46 13.58 +/- 0.61 0.057% * 0.0422% (0.13 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2003 (0.65, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 3.42, residual support = 12.0: T QD1 ILE 48 - HB3 MET 46 3.76 +/- 0.51 96.385% * 99.0050% (0.58 3.42 11.96) = 99.980% kept T QD1 LEU 31 - HB3 MET 46 6.84 +/- 0.95 3.390% * 0.5591% (0.56 0.02 0.02) = 0.020% T QG2 THR 10 - HB3 MET 46 10.84 +/- 0.51 0.191% * 0.1291% (0.13 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 MET 46 15.96 +/- 0.43 0.020% * 0.2174% (0.22 0.02 0.02) = 0.000% QB ALA 24 - HB3 MET 46 16.91 +/- 0.34 0.014% * 0.0894% (0.09 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.733, support = 4.39, residual support = 24.6: HA VAL 43 - HB2 MET 46 2.91 +/- 0.70 99.986% * 99.6241% (0.73 4.39 24.59) = 100.000% kept HA2 GLY 59 - HB2 MET 46 14.73 +/- 0.82 0.014% * 0.3759% (0.61 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 0.75, residual support = 5.31: HE3 LYS+ 32 - HB2 MET 46 3.78 +/- 0.85 99.937% * 89.3692% (0.61 0.75 5.31) = 99.998% kept QB MET 102 - HB2 MET 46 19.05 +/- 4.36 0.039% * 2.2644% (0.58 0.02 0.02) = 0.001% HB3 ASP- 70 - HB2 MET 46 18.26 +/- 1.06 0.011% * 2.1421% (0.55 0.02 0.02) = 0.000% QB ASP- 105 - HB2 MET 46 23.73 +/- 5.86 0.008% * 2.8787% (0.73 0.02 0.02) = 0.000% HB2 ASP- 75 - HB2 MET 46 21.37 +/- 0.97 0.005% * 0.9625% (0.24 0.02 0.02) = 0.000% QB ASP- 112 - HB2 MET 46 38.98 +/- 8.22 0.000% * 2.3832% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2006 (0.97, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.658, support = 5.1, residual support = 24.3: T QG2 THR 41 - HB2 MET 46 3.57 +/- 0.72 69.560% * 52.9849% (0.61 5.61 24.24) = 72.303% kept QG2 VAL 43 - HB2 MET 46 4.48 +/- 0.61 30.260% * 46.6566% (0.79 3.77 24.59) = 27.696% kept QG2 THR 10 - HB2 MET 46 10.41 +/- 0.66 0.165% * 0.2418% (0.78 0.02 0.02) = 0.001% HG LEU 57 - HB2 MET 46 15.98 +/- 0.97 0.013% * 0.0616% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 MET 46 21.95 +/- 1.09 0.002% * 0.0550% (0.18 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2007 (0.83, 1.96, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 5.34, residual support = 53.7: QG2 VAL 84 - HB2 MET 46 4.10 +/- 0.11 65.522% * 74.9755% (0.75 5.63 56.57) = 94.976% kept QG1 VAL 84 - HB2 MET 46 5.67 +/- 0.48 10.899% * 23.3869% (0.55 2.42 56.57) = 4.928% QG2 VAL 39 - HB2 MET 46 5.31 +/- 0.56 16.952% * 0.2153% (0.61 0.02 0.02) = 0.071% QG2 ILE 79 - HB2 MET 46 7.22 +/- 0.69 2.648% * 0.2719% (0.77 0.02 0.02) = 0.014% QG2 ILE 9 - HB2 MET 46 7.94 +/- 0.39 1.289% * 0.2046% (0.58 0.02 0.02) = 0.005% QD1 ILE 9 - HB2 MET 46 8.93 +/- 0.52 0.662% * 0.1709% (0.48 0.02 0.02) = 0.002% QD2 LEU 37 - HB2 MET 46 8.31 +/- 0.94 1.191% * 0.0783% (0.22 0.02 0.02) = 0.002% QD2 LEU 61 - HB2 MET 46 10.17 +/- 1.29 0.414% * 0.1263% (0.36 0.02 0.02) = 0.001% QG2 THR 10 - HB2 MET 46 10.41 +/- 0.66 0.261% * 0.1924% (0.54 0.02 0.02) = 0.001% QD1 LEU 68 - HB2 MET 46 11.77 +/- 0.84 0.133% * 0.0961% (0.27 0.02 0.02) = 0.000% T HG LEU 71 - HB2 MET 46 15.20 +/- 1.06 0.029% * 0.2818% (0.79 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2008 (0.64, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 2.13, residual support = 12.0: QD1 ILE 48 - HB2 MET 46 3.41 +/- 0.94 96.803% * 95.8017% (0.39 2.13 11.96) = 99.979% kept QD1 LEU 31 - HB2 MET 46 6.63 +/- 0.94 2.960% * 0.6290% (0.27 0.02 0.02) = 0.020% QG2 THR 10 - HB2 MET 46 10.41 +/- 0.66 0.206% * 0.3528% (0.15 0.02 0.02) = 0.001% QG1 VAL 4 - HB2 MET 46 15.83 +/- 0.68 0.018% * 1.8074% (0.78 0.02 0.02) = 0.000% QB ALA 24 - HB2 MET 46 16.80 +/- 0.78 0.012% * 1.4092% (0.61 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 2009 (1.96, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 4.3, residual support = 119.5: O T HB2 MET 46 - HG2 MET 46 2.78 +/- 0.16 99.295% * 98.1713% (0.64 4.30 119.47) = 99.996% kept HB3 GLU- 36 - HG2 MET 46 6.57 +/- 0.45 0.652% * 0.5083% (0.71 0.02 0.02) = 0.003% HB2 LYS+ 33 - HG2 MET 46 10.05 +/- 0.42 0.047% * 0.4568% (0.64 0.02 0.02) = 0.000% T HG3 PRO 23 - HG2 MET 46 17.69 +/- 0.49 0.002% * 0.5083% (0.71 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 MET 46 15.73 +/- 0.69 0.003% * 0.1270% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 46 17.71 +/- 0.40 0.002% * 0.2284% (0.32 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2010 (0.66, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 2.31, residual support = 12.0: QD1 ILE 48 - HG2 MET 46 3.68 +/- 0.67 97.073% * 98.6817% (0.66 2.31 11.96) = 99.977% kept QD1 LEU 31 - HG2 MET 46 7.21 +/- 0.81 2.302% * 0.9181% (0.70 0.02 0.02) = 0.022% QG2 THR 10 - HG2 MET 46 8.92 +/- 0.39 0.608% * 0.2169% (0.17 0.02 0.02) = 0.001% QG1 VAL 4 - HG2 MET 46 16.29 +/- 0.40 0.017% * 0.1833% (0.14 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2011 (0.84, 2.23, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.704, support = 5.56, residual support = 56.2: T QG2 VAL 84 - HG2 MET 46 3.75 +/- 0.09 36.885% * 97.3003% (0.71 5.59 56.57) = 99.427% kept QG2 VAL 39 - HG2 MET 46 3.52 +/- 0.58 57.023% * 0.3299% (0.67 0.02 0.02) = 0.521% T QG1 VAL 84 - HG2 MET 46 5.76 +/- 0.46 2.892% * 0.3128% (0.64 0.02 56.57) = 0.025% QG2 ILE 79 - HG2 MET 46 6.97 +/- 0.42 1.226% * 0.3457% (0.70 0.02 0.02) = 0.012% QG2 ILE 9 - HG2 MET 46 6.97 +/- 0.20 0.927% * 0.3220% (0.66 0.02 0.02) = 0.008% QD1 ILE 9 - HG2 MET 46 8.45 +/- 0.23 0.307% * 0.2913% (0.59 0.02 0.02) = 0.002% QD2 LEU 37 - HG2 MET 46 8.25 +/- 0.64 0.353% * 0.1698% (0.35 0.02 0.02) = 0.002% QG2 THR 10 - HG2 MET 46 8.92 +/- 0.39 0.236% * 0.2441% (0.50 0.02 0.02) = 0.002% QD2 LEU 61 - HG2 MET 46 10.52 +/- 0.99 0.092% * 0.0870% (0.18 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 MET 46 12.50 +/- 0.45 0.031% * 0.1975% (0.40 0.02 0.02) = 0.000% HG LEU 71 - HG2 MET 46 16.49 +/- 0.74 0.006% * 0.3220% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 MET 46 13.39 +/- 0.58 0.022% * 0.0777% (0.16 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2012 (0.97, 2.23, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.543, support = 3.2, residual support = 24.2: QG2 THR 41 - HG2 MET 46 2.82 +/- 0.55 98.722% * 98.0380% (0.54 3.20 24.24) = 99.990% kept QG2 VAL 43 - HG2 MET 46 6.40 +/- 0.48 1.050% * 0.8008% (0.71 0.02 24.59) = 0.009% QG2 THR 10 - HG2 MET 46 8.92 +/- 0.39 0.218% * 0.7833% (0.69 0.02 0.02) = 0.002% HG LEU 57 - HG2 MET 46 15.27 +/- 0.62 0.009% * 0.1997% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG2 MET 46 22.32 +/- 0.68 0.001% * 0.1783% (0.16 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 5.27, residual support = 119.5: O T HG2 MET 46 - HA MET 46 2.34 +/- 0.26 99.841% * 98.2780% (0.63 5.27 119.47) = 100.000% kept HG3 GLU- 36 - HA MET 46 7.35 +/- 0.45 0.131% * 0.2432% (0.41 0.02 0.02) = 0.000% HG2 GLN 49 - HA MET 46 9.92 +/- 0.81 0.020% * 0.5377% (0.90 0.02 0.02) = 0.000% QG GLU- 94 - HA MET 46 12.66 +/- 1.16 0.007% * 0.4706% (0.79 0.02 0.02) = 0.000% HG2 PRO 23 - HA MET 46 19.87 +/- 0.43 0.000% * 0.4706% (0.79 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.93, residual support = 119.5: O T HB2 MET 46 - HA MET 46 2.82 +/- 0.21 99.643% * 98.8715% (0.91 5.93 119.47) = 99.999% kept HB3 GLU- 36 - HA MET 46 7.58 +/- 0.37 0.311% * 0.2998% (0.82 0.02 0.02) = 0.001% HB2 LYS+ 33 - HA MET 46 10.74 +/- 0.62 0.040% * 0.2296% (0.63 0.02 0.02) = 0.000% HB2 LEU 71 - HA MET 46 16.42 +/- 0.34 0.003% * 0.1499% (0.41 0.02 0.02) = 0.000% HG3 PRO 23 - HA MET 46 18.96 +/- 0.43 0.001% * 0.2998% (0.82 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 46 19.70 +/- 0.40 0.001% * 0.0833% (0.23 0.02 0.02) = 0.000% HB3 GLU- 19 - HA MET 46 19.74 +/- 0.25 0.001% * 0.0661% (0.18 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2015 (1.82, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 5.97, residual support = 119.5: O T HB3 MET 46 - HA MET 46 2.91 +/- 0.07 99.227% * 98.9515% (0.90 5.97 119.47) = 99.998% kept HB2 LEU 35 - HA MET 46 7.25 +/- 0.25 0.424% * 0.3280% (0.89 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA MET 46 8.14 +/- 0.48 0.217% * 0.2165% (0.59 0.02 5.31) = 0.000% HG LEU 35 - HA MET 46 8.91 +/- 0.45 0.126% * 0.3280% (0.89 0.02 0.02) = 0.000% HB2 LEU 50 - HA MET 46 15.15 +/- 0.13 0.005% * 0.1761% (0.48 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2016 (0.97, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.479, support = 3.61, residual support = 24.2: T QG2 THR 41 - HA MET 46 2.88 +/- 0.26 98.827% * 97.1787% (0.48 3.61 24.24) = 99.988% kept QG2 VAL 43 - HA MET 46 6.33 +/- 0.38 1.110% * 0.9455% (0.84 0.02 24.59) = 0.011% QG2 THR 10 - HA MET 46 10.20 +/- 0.30 0.059% * 0.9955% (0.89 0.02 0.02) = 0.001% HG LEU 57 - HA MET 46 15.56 +/- 0.51 0.005% * 0.4592% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA MET 46 23.54 +/- 0.40 0.000% * 0.4211% (0.37 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2017 (0.84, 5.11, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.817, support = 7.66, residual support = 56.6: QG2 VAL 84 - HA MET 46 2.07 +/- 0.12 96.180% * 97.6002% (0.82 7.66 56.57) = 99.988% kept QG1 VAL 84 - HA MET 46 3.90 +/- 0.46 2.782% * 0.2835% (0.91 0.02 56.57) = 0.008% QG2 VAL 39 - HA MET 46 4.55 +/- 0.29 0.968% * 0.2835% (0.91 0.02 0.02) = 0.003% QG2 ILE 79 - HA MET 46 8.39 +/- 0.11 0.023% * 0.2464% (0.79 0.02 0.02) = 0.000% QG2 ILE 9 - HA MET 46 8.79 +/- 0.19 0.018% * 0.2841% (0.91 0.02 0.02) = 0.000% QD2 LEU 37 - HA MET 46 9.65 +/- 0.68 0.011% * 0.2063% (0.66 0.02 0.02) = 0.000% QD1 ILE 9 - HA MET 46 10.21 +/- 0.18 0.007% * 0.2785% (0.89 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 46 10.20 +/- 0.30 0.007% * 0.2036% (0.65 0.02 0.02) = 0.000% QD1 LEU 68 - HA MET 46 13.61 +/- 0.34 0.001% * 0.2275% (0.73 0.02 0.02) = 0.000% QD1 LEU 50 - HA MET 46 14.20 +/- 0.09 0.001% * 0.1168% (0.37 0.02 0.02) = 0.000% QD1 LEU 7 - HA MET 46 13.31 +/- 0.64 0.002% * 0.0633% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HA MET 46 16.91 +/- 0.40 0.000% * 0.2063% (0.66 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2018 (7.24, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 6.99, residual support = 119.5: HN MET 46 - HG3 MET 46 4.24 +/- 0.17 99.034% * 99.6235% (0.62 6.99 119.47) = 100.000% kept QD PHE 16 - HB2 GLU- 19 9.32 +/- 0.13 0.892% * 0.0492% (0.11 0.02 0.02) = 0.000% QD PHE 16 - HG3 MET 46 14.46 +/- 0.45 0.067% * 0.0507% (0.11 0.02 0.02) = 0.000% HN MET 46 - HB2 GLU- 19 21.12 +/- 0.27 0.007% * 0.2766% (0.60 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 6.23, residual support = 74.2: HN ARG+ 47 - HG3 MET 46 4.08 +/- 0.26 99.989% * 99.6895% (0.54 6.23 74.24) = 100.000% kept HN ARG+ 47 - HB2 GLU- 19 18.89 +/- 0.39 0.011% * 0.3105% (0.53 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.19, residual support = 200.8: O HA ARG+ 47 - HB2 ARG+ 47 2.81 +/- 0.09 99.925% * 98.2388% (0.60 6.19 200.85) = 100.000% kept HA THR 42 - HB2 ARG+ 47 11.16 +/- 0.51 0.027% * 0.2974% (0.57 0.02 0.02) = 0.000% HA LEU 61 - HB2 ARG+ 47 10.77 +/- 0.62 0.035% * 0.2016% (0.38 0.02 0.02) = 0.000% HA PRO 17 - HB2 ARG+ 47 14.57 +/- 0.83 0.006% * 0.4732% (0.90 0.02 0.02) = 0.000% HA ASP- 15 - HB2 ARG+ 47 14.53 +/- 0.51 0.006% * 0.4904% (0.93 0.02 0.02) = 0.000% HA SER 67 - HB2 ARG+ 47 18.29 +/- 0.60 0.001% * 0.2016% (0.38 0.02 0.02) = 0.000% HA TRP 117 - HB2 ARG+ 47 60.42 +/-12.11 0.000% * 0.0970% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.64, 1.50, 33.13 ppm): 13 chemical-shift based assignments, quality = 0.924, support = 4.26, residual support = 200.8: O HB2 ARG+ 47 - HB3 ARG+ 47 1.75 +/- 0.00 99.991% * 96.3343% (0.92 4.26 200.85) = 100.000% kept QD LYS+ 92 - HB3 ARG+ 47 9.64 +/- 1.39 0.006% * 0.4518% (0.92 0.02 0.02) = 0.000% HB2 LEU 7 - HB3 ARG+ 47 13.74 +/- 0.54 0.000% * 0.3131% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 ARG+ 47 14.82 +/- 0.44 0.000% * 0.3807% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 ARG+ 47 15.21 +/- 0.30 0.000% * 0.4088% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 ARG+ 47 12.03 +/- 0.86 0.001% * 0.0859% (0.18 0.02 0.02) = 0.000% HB VAL 73 - HB3 ARG+ 47 15.18 +/- 0.56 0.000% * 0.2949% (0.60 0.02 0.02) = 0.000% HG LEU 7 - HB3 ARG+ 47 14.73 +/- 1.08 0.000% * 0.2219% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ARG+ 47 15.82 +/- 0.56 0.000% * 0.3131% (0.64 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 ARG+ 47 19.30 +/- 3.80 0.000% * 0.1407% (0.29 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 ARG+ 47 59.35 +/-11.86 0.000% * 0.4208% (0.86 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 ARG+ 47 62.45 +/-12.77 0.000% * 0.4468% (0.91 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 ARG+ 47 56.13 +/-10.99 0.000% * 0.1874% (0.38 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2022 (3.00, 1.35, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 6.44, residual support = 200.8: O T HD3 ARG+ 47 - HG3 ARG+ 47 2.84 +/- 0.20 85.274% * 98.0794% (0.57 6.44 200.85) = 99.988% kept HB3 PHE 91 - HG3 ARG+ 47 4.40 +/- 0.92 13.425% * 0.0637% (0.12 0.02 3.22) = 0.010% HE2 LYS+ 32 - HG LEU 28 6.67 +/- 1.22 0.999% * 0.1277% (0.24 0.02 9.20) = 0.002% HE2 LYS+ 32 - HG3 ARG+ 47 8.00 +/- 0.86 0.215% * 0.1568% (0.29 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HG LEU 28 11.76 +/- 1.89 0.038% * 0.2482% (0.46 0.02 0.02) = 0.000% HB2 ASP- 52 - HG LEU 28 13.85 +/- 0.56 0.007% * 0.2101% (0.39 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG LEU 28 12.52 +/- 0.91 0.013% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 PHE 91 - HG LEU 28 12.45 +/- 1.60 0.018% * 0.0519% (0.10 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 ARG+ 47 14.18 +/- 1.09 0.006% * 0.1324% (0.25 0.02 0.02) = 0.000% T HB2 ASP- 52 - HG3 ARG+ 47 15.70 +/- 0.65 0.003% * 0.2579% (0.48 0.02 0.02) = 0.000% HB2 TYR 100 - HG LEU 28 20.84 +/- 2.62 0.001% * 0.2532% (0.47 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 ARG+ 47 23.83 +/- 3.89 0.000% * 0.3108% (0.58 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2023 (3.08, 1.35, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.565, support = 4.66, residual support = 200.8: O T HD2 ARG+ 47 - HG3 ARG+ 47 2.82 +/- 0.20 93.823% * 97.2361% (0.57 4.66 200.85) = 99.971% kept HB2 PHE 91 - HG3 ARG+ 47 4.93 +/- 0.70 6.078% * 0.4261% (0.58 0.02 3.22) = 0.028% HB2 ASN 12 - HG3 ARG+ 47 10.36 +/- 0.53 0.040% * 0.4405% (0.60 0.02 0.02) = 0.000% T HD2 ARG+ 47 - HG LEU 28 12.07 +/- 1.78 0.027% * 0.3403% (0.46 0.02 0.02) = 0.000% HB2 PHE 91 - HG LEU 28 12.34 +/- 1.38 0.017% * 0.3471% (0.47 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG LEU 28 12.74 +/- 0.65 0.012% * 0.2471% (0.33 0.02 0.02) = 0.000% HB2 ASN 12 - HG LEU 28 18.48 +/- 1.17 0.001% * 0.3589% (0.49 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG3 ARG+ 47 18.33 +/- 0.46 0.001% * 0.3033% (0.41 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 ARG+ 47 37.58 +/- 7.49 0.000% * 0.1657% (0.22 0.02 0.02) = 0.000% HB2 TYR 107 - HG LEU 28 35.07 +/- 5.42 0.000% * 0.1350% (0.18 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2024 (4.64, 1.35, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.499, support = 6.93, residual support = 200.8: O T HA ARG+ 47 - HG3 ARG+ 47 2.96 +/- 0.33 96.245% * 97.5863% (0.50 6.93 200.85) = 99.993% kept HA LEU 61 - HG LEU 28 6.00 +/- 0.81 2.481% * 0.1667% (0.30 0.02 28.10) = 0.004% HA SER 67 - HG LEU 28 7.54 +/- 1.28 0.761% * 0.1667% (0.30 0.02 0.02) = 0.001% T HA ARG+ 47 - HG LEU 28 8.67 +/- 1.33 0.303% * 0.2296% (0.41 0.02 0.02) = 0.001% HA LEU 61 - HG3 ARG+ 47 8.96 +/- 0.98 0.169% * 0.2046% (0.36 0.02 0.02) = 0.000% HA THR 42 - HG3 ARG+ 47 12.99 +/- 0.51 0.015% * 0.1387% (0.25 0.02 0.02) = 0.000% HA PRO 17 - HG3 ARG+ 47 15.59 +/- 0.54 0.006% * 0.3366% (0.60 0.02 0.02) = 0.000% T HA ASP- 15 - HG3 ARG+ 47 15.80 +/- 0.61 0.005% * 0.3191% (0.57 0.02 0.02) = 0.000% HA THR 42 - HG LEU 28 14.36 +/- 0.96 0.010% * 0.1130% (0.20 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 28 17.76 +/- 0.68 0.003% * 0.2742% (0.49 0.02 0.02) = 0.000% HA SER 67 - HG3 ARG+ 47 17.60 +/- 0.71 0.002% * 0.2046% (0.36 0.02 0.02) = 0.000% T HA ASP- 15 - HG LEU 28 21.37 +/- 0.95 0.001% * 0.2600% (0.46 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 6.42, residual support = 200.8: T HA ARG+ 47 - HD3 ARG+ 47 3.85 +/- 0.66 99.543% * 98.6877% (0.71 6.42 200.85) = 99.999% kept HA LEU 61 - HD3 ARG+ 47 10.62 +/- 1.46 0.298% * 0.2231% (0.52 0.02 0.02) = 0.001% HA THR 42 - HD3 ARG+ 47 12.65 +/- 1.03 0.098% * 0.1512% (0.35 0.02 0.02) = 0.000% T HA ASP- 15 - HD3 ARG+ 47 16.15 +/- 1.11 0.030% * 0.3479% (0.81 0.02 0.02) = 0.000% HA PRO 17 - HD3 ARG+ 47 16.62 +/- 0.98 0.023% * 0.3670% (0.85 0.02 0.02) = 0.000% HA SER 67 - HD3 ARG+ 47 19.18 +/- 1.36 0.008% * 0.2231% (0.52 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 0.02: HA GLN 49 - HD3 ARG+ 47 8.10 +/- 0.98 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.36 A violated in 20 structures by 2.73 A, eliminated. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.58, residual support = 200.8: T HA ARG+ 47 - HD2 ARG+ 47 3.98 +/- 0.71 99.531% * 98.4929% (0.71 5.58 200.85) = 99.999% kept HA LEU 61 - HD2 ARG+ 47 11.04 +/- 1.24 0.265% * 0.2562% (0.52 0.02 0.02) = 0.001% HA THR 42 - HD2 ARG+ 47 12.59 +/- 0.81 0.122% * 0.1737% (0.35 0.02 0.02) = 0.000% T HA ASP- 15 - HD2 ARG+ 47 15.60 +/- 0.99 0.042% * 0.3996% (0.81 0.02 0.02) = 0.000% HA PRO 17 - HD2 ARG+ 47 16.22 +/- 1.01 0.032% * 0.4215% (0.85 0.02 0.02) = 0.000% HA SER 67 - HD2 ARG+ 47 19.51 +/- 1.27 0.008% * 0.2562% (0.52 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 0.02: T HA GLN 49 - HD2 ARG+ 47 8.22 +/- 0.89 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.00 A violated in 19 structures by 3.25 A, eliminated. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 6.31, residual support = 200.8: O T HG2 ARG+ 47 - HD3 ARG+ 47 2.58 +/- 0.30 99.391% * 98.0694% (0.85 6.31 200.85) = 99.999% kept HB3 GLN 49 - HD3 ARG+ 47 7.78 +/- 1.26 0.573% * 0.1885% (0.52 0.02 0.02) = 0.001% HB2 LEU 57 - HD3 ARG+ 47 12.80 +/- 1.21 0.012% * 0.3000% (0.83 0.02 0.02) = 0.000% QD LYS+ 58 - HD3 ARG+ 47 14.20 +/- 0.96 0.005% * 0.3101% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 12.81 +/- 1.06 0.010% * 0.1372% (0.38 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 ARG+ 47 15.01 +/- 1.31 0.004% * 0.1760% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 34 - HD3 ARG+ 47 16.02 +/- 1.08 0.003% * 0.2869% (0.79 0.02 0.02) = 0.000% HB3 LEU 37 - HD3 ARG+ 47 17.55 +/- 1.10 0.001% * 0.0959% (0.26 0.02 0.02) = 0.000% QD LYS+ 69 - HD3 ARG+ 47 21.42 +/- 1.24 0.000% * 0.1278% (0.35 0.02 0.02) = 0.000% T QB ARG+ 115 - HD3 ARG+ 47 50.63 +/- 9.55 0.000% * 0.3081% (0.85 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2030 (1.35, 3.00, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 6.44, residual support = 200.8: O HG3 ARG+ 47 - HD3 ARG+ 47 2.84 +/- 0.20 99.759% * 98.1420% (0.85 6.44 200.85) = 100.000% kept HB3 LEU 28 - HD3 ARG+ 47 11.19 +/- 1.52 0.046% * 0.2546% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HD3 ARG+ 47 9.57 +/- 0.85 0.084% * 0.0830% (0.23 0.02 0.02) = 0.000% HG LEU 28 - HD3 ARG+ 47 11.76 +/- 1.89 0.044% * 0.1484% (0.42 0.02 0.02) = 0.000% HB3 LEU 35 - HD3 ARG+ 47 10.82 +/- 0.86 0.041% * 0.1367% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 12.81 +/- 1.06 0.014% * 0.2044% (0.57 0.02 0.02) = 0.000% HB3 LEU 7 - HD3 ARG+ 47 15.67 +/- 0.90 0.004% * 0.2814% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 ARG+ 47 17.01 +/- 0.88 0.002% * 0.2546% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD3 ARG+ 47 14.92 +/- 1.07 0.005% * 0.0534% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HD3 ARG+ 47 37.39 +/- 7.68 0.000% * 0.3048% (0.85 0.02 0.02) = 0.000% QG LYS+ 120 - HD3 ARG+ 47 62.81 +/-12.16 0.000% * 0.1367% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2031 (0.68, 3.00, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 2.71, residual support = 45.8: QG1 VAL 82 - HD3 ARG+ 47 3.76 +/- 0.81 90.059% * 98.1487% (0.52 2.71 45.79) = 99.975% kept T QD1 ILE 48 - HD3 ARG+ 47 6.65 +/- 0.63 7.303% * 0.2095% (0.15 0.02 45.11) = 0.017% QD1 LEU 57 - HD3 ARG+ 47 8.56 +/- 1.36 1.015% * 0.2367% (0.17 0.02 0.02) = 0.003% QD1 LEU 31 - HD3 ARG+ 47 9.75 +/- 0.82 0.608% * 0.3325% (0.24 0.02 0.02) = 0.002% QD1 ILE 79 - HD3 ARG+ 47 9.74 +/- 0.77 0.551% * 0.2367% (0.17 0.02 0.02) = 0.001% QG2 THR 10 - HD3 ARG+ 47 9.57 +/- 0.85 0.376% * 0.3330% (0.24 0.02 0.02) = 0.001% QG2 VAL 73 - HD3 ARG+ 47 13.38 +/- 0.94 0.085% * 0.2663% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD3 ARG+ 47 21.81 +/- 0.99 0.004% * 0.2367% (0.17 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2032 (0.83, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.621, support = 4.86, residual support = 50.0: QG2 VAL 84 - HD3 ARG+ 47 3.14 +/- 0.71 90.042% * 97.3042% (0.62 4.86 50.01) = 99.972% kept QG1 VAL 84 - HD3 ARG+ 47 4.86 +/- 0.98 8.353% * 0.2266% (0.35 0.02 50.01) = 0.022% QD2 LEU 61 - HD3 ARG+ 47 8.97 +/- 0.90 0.373% * 0.4002% (0.62 0.02 0.02) = 0.002% QG2 ILE 79 - HD3 ARG+ 47 9.28 +/- 0.64 0.308% * 0.4212% (0.65 0.02 0.02) = 0.001% QG2 VAL 39 - HD3 ARG+ 47 8.06 +/- 0.92 0.477% * 0.2683% (0.42 0.02 0.02) = 0.001% QG2 THR 10 - HD3 ARG+ 47 9.57 +/- 0.85 0.279% * 0.3653% (0.57 0.02 0.02) = 0.001% QG2 ILE 9 - HD3 ARG+ 47 11.04 +/- 0.71 0.085% * 0.2471% (0.38 0.02 0.02) = 0.000% QD1 ILE 9 - HD3 ARG+ 47 12.01 +/- 0.72 0.055% * 0.1880% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HD3 ARG+ 47 16.59 +/- 1.41 0.010% * 0.4942% (0.77 0.02 0.02) = 0.000% QD1 LEU 68 - HD3 ARG+ 47 14.74 +/- 1.03 0.018% * 0.0850% (0.13 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2033 (1.58, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 4.58, residual support = 200.8: O T HG2 ARG+ 47 - HD2 ARG+ 47 2.76 +/- 0.28 99.590% * 97.3606% (0.85 4.58 200.85) = 99.999% kept HB3 GLN 49 - HD2 ARG+ 47 7.69 +/- 1.04 0.369% * 0.2577% (0.52 0.02 0.02) = 0.001% HB2 LEU 57 - HD2 ARG+ 47 12.81 +/- 0.91 0.012% * 0.4101% (0.83 0.02 0.02) = 0.000% QD LYS+ 58 - HD2 ARG+ 47 14.34 +/- 0.81 0.006% * 0.4240% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 12.96 +/- 0.83 0.012% * 0.1876% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HD2 ARG+ 47 16.06 +/- 1.12 0.003% * 0.3923% (0.79 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 ARG+ 47 15.41 +/- 1.22 0.004% * 0.2406% (0.48 0.02 0.02) = 0.000% HB3 LEU 37 - HD2 ARG+ 47 17.36 +/- 1.06 0.002% * 0.1312% (0.26 0.02 0.02) = 0.000% QD LYS+ 69 - HD2 ARG+ 47 21.71 +/- 1.11 0.001% * 0.1747% (0.35 0.02 0.02) = 0.000% QB ARG+ 115 - HD2 ARG+ 47 50.54 +/- 9.52 0.000% * 0.4212% (0.85 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2034 (1.35, 3.07, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 4.66, residual support = 200.8: O HG3 ARG+ 47 - HD2 ARG+ 47 2.82 +/- 0.20 99.773% * 97.4491% (0.85 4.66 200.85) = 100.000% kept HB3 LEU 28 - HD2 ARG+ 47 11.50 +/- 1.45 0.041% * 0.3496% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 47 9.23 +/- 0.69 0.092% * 0.1139% (0.23 0.02 0.02) = 0.000% HB3 LEU 35 - HD2 ARG+ 47 10.67 +/- 0.78 0.040% * 0.1876% (0.38 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 47 12.07 +/- 1.78 0.030% * 0.2037% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 12.96 +/- 0.83 0.013% * 0.2806% (0.57 0.02 0.02) = 0.000% HB3 LEU 7 - HD2 ARG+ 47 15.62 +/- 0.92 0.004% * 0.3864% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD2 ARG+ 47 16.85 +/- 0.87 0.002% * 0.3496% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD2 ARG+ 47 15.03 +/- 0.79 0.005% * 0.0733% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HD2 ARG+ 47 37.33 +/- 7.67 0.000% * 0.4185% (0.85 0.02 0.02) = 0.000% QG LYS+ 120 - HD2 ARG+ 47 62.73 +/-12.09 0.000% * 0.1876% (0.38 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2035 (0.83, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.621, support = 4.78, residual support = 50.0: QG2 VAL 84 - HD2 ARG+ 47 3.12 +/- 0.56 89.991% * 97.2621% (0.62 4.79 50.01) = 99.971% kept QG1 VAL 84 - HD2 ARG+ 47 4.90 +/- 0.76 8.236% * 0.2301% (0.35 0.02 50.01) = 0.022% QG2 ILE 79 - HD2 ARG+ 47 9.23 +/- 0.67 0.427% * 0.4278% (0.65 0.02 0.02) = 0.002% QG2 VAL 39 - HD2 ARG+ 47 7.72 +/- 0.71 0.602% * 0.2724% (0.42 0.02 0.02) = 0.002% QD2 LEU 61 - HD2 ARG+ 47 9.26 +/- 0.95 0.298% * 0.4064% (0.62 0.02 0.02) = 0.001% QG2 THR 10 - HD2 ARG+ 47 9.23 +/- 0.69 0.260% * 0.3710% (0.57 0.02 0.02) = 0.001% QG2 ILE 9 - HD2 ARG+ 47 10.79 +/- 0.68 0.099% * 0.2509% (0.38 0.02 0.02) = 0.000% QD1 ILE 9 - HD2 ARG+ 47 11.87 +/- 0.71 0.064% * 0.1909% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HD2 ARG+ 47 16.97 +/- 1.29 0.007% * 0.5020% (0.77 0.02 0.02) = 0.000% QD1 LEU 68 - HD2 ARG+ 47 14.88 +/- 0.98 0.016% * 0.0864% (0.13 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 1 structures by 0.01 A, kept. Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 2.7, residual support = 45.8: QG1 VAL 82 - HD2 ARG+ 47 3.30 +/- 0.64 93.927% * 98.1427% (0.52 2.70 45.79) = 99.985% kept QD1 ILE 48 - HD2 ARG+ 47 6.65 +/- 0.80 4.707% * 0.2101% (0.15 0.02 45.11) = 0.011% QD1 LEU 57 - HD2 ARG+ 47 8.58 +/- 1.11 0.535% * 0.2374% (0.17 0.02 0.02) = 0.001% QD1 LEU 31 - HD2 ARG+ 47 9.81 +/- 0.84 0.282% * 0.3336% (0.24 0.02 0.02) = 0.001% QG2 THR 10 - HD2 ARG+ 47 9.23 +/- 0.69 0.235% * 0.3341% (0.24 0.02 0.02) = 0.001% QD1 ILE 79 - HD2 ARG+ 47 9.79 +/- 0.73 0.275% * 0.2374% (0.17 0.02 0.02) = 0.001% QG2 VAL 73 - HD2 ARG+ 47 13.49 +/- 0.90 0.037% * 0.2671% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD2 ARG+ 47 21.87 +/- 0.94 0.002% * 0.2374% (0.17 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2037 (0.82, 1.35, 27.31 ppm): 22 chemical-shift based assignments, quality = 0.15, support = 6.28, residual support = 198.3: O T QD2 LEU 28 - HG LEU 28 2.11 +/- 0.02 90.951% * 35.1112% (0.14 6.37 216.28) = 89.174% kept QG2 VAL 84 - HG3 ARG+ 47 3.85 +/- 0.60 6.316% * 61.2445% (0.27 5.61 50.01) = 10.802% kept QD2 LEU 61 - HG LEU 28 5.01 +/- 0.88 1.712% * 0.3753% (0.46 0.02 28.10) = 0.018% HG LEU 71 - HG LEU 28 5.80 +/- 1.09 0.401% * 0.2567% (0.31 0.02 1.29) = 0.003% QD2 LEU 61 - HG3 ARG+ 47 7.39 +/- 1.02 0.072% * 0.4607% (0.57 0.02 0.02) = 0.001% QG2 ILE 79 - HG LEU 28 6.39 +/- 0.46 0.129% * 0.1931% (0.24 0.02 0.02) = 0.001% QG1 VAL 84 - HG3 ARG+ 47 5.90 +/- 0.64 0.219% * 0.0964% (0.12 0.02 50.01) = 0.001% QG2 ILE 79 - HG3 ARG+ 47 7.86 +/- 0.38 0.036% * 0.2370% (0.29 0.02 0.02) = 0.000% T QG2 THR 10 - HG3 ARG+ 47 8.65 +/- 0.46 0.021% * 0.3130% (0.38 0.02 0.02) = 0.000% T QD2 LEU 28 - HG3 ARG+ 47 8.11 +/- 0.99 0.042% * 0.1354% (0.17 0.02 0.02) = 0.000% QG2 VAL 39 - HG3 ARG+ 47 8.20 +/- 0.42 0.027% * 0.1214% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 28 9.63 +/- 1.13 0.013% * 0.1779% (0.22 0.02 0.02) = 0.000% T QD2 LEU 7 - HG LEU 28 9.00 +/- 0.64 0.017% * 0.0883% (0.11 0.02 0.02) = 0.000% QG2 ILE 9 - HG3 ARG+ 47 10.17 +/- 0.31 0.007% * 0.1084% (0.13 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 28 9.34 +/- 0.44 0.013% * 0.0612% (0.08 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 28 12.35 +/- 0.80 0.002% * 0.2550% (0.31 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 28 10.77 +/- 0.61 0.005% * 0.0883% (0.11 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 28 11.20 +/- 1.22 0.005% * 0.0785% (0.10 0.02 0.02) = 0.000% QD1 ILE 9 - HG3 ARG+ 47 10.83 +/- 0.29 0.005% * 0.0751% (0.09 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 28 12.35 +/- 1.00 0.003% * 0.0989% (0.12 0.02 0.02) = 0.000% T HG LEU 71 - HG3 ARG+ 47 14.92 +/- 0.80 0.001% * 0.3150% (0.39 0.02 0.02) = 0.000% T QD2 LEU 7 - HG3 ARG+ 47 13.14 +/- 0.56 0.002% * 0.1084% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2038 (1.37, 1.58, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.268, support = 4.97, residual support = 200.8: O T HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 99.987% * 96.0948% (0.27 4.97 200.85) = 100.000% kept T HG LEU 28 - HG2 ARG+ 47 10.27 +/- 1.32 0.004% * 0.8604% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 47 9.58 +/- 0.33 0.004% * 0.2019% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 12.05 +/- 0.77 0.001% * 0.6695% (0.46 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 9.71 +/- 0.95 0.004% * 0.1510% (0.10 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 ARG+ 47 14.77 +/- 0.42 0.000% * 0.5924% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 16.22 +/- 0.31 0.000% * 0.1510% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 ARG+ 47 20.26 +/- 0.56 0.000% * 0.2662% (0.18 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 36.87 +/- 7.50 0.000% * 0.3866% (0.27 0.02 0.02) = 0.000% QG LYS+ 119 - HG2 ARG+ 47 59.31 +/-10.83 0.000% * 0.6262% (0.43 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2039 (1.58, 1.35, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.597, support = 4.97, residual support = 200.8: O T HG2 ARG+ 47 - HG3 ARG+ 47 1.75 +/- 0.00 99.813% * 95.3629% (0.60 4.97 200.85) = 100.000% kept HB3 GLN 49 - HG3 ARG+ 47 5.92 +/- 0.84 0.102% * 0.2327% (0.36 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 28 6.37 +/- 0.92 0.062% * 0.1770% (0.28 0.02 6.83) = 0.000% HG3 LYS+ 34 - HG LEU 28 9.65 +/- 0.98 0.004% * 0.2886% (0.45 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HG LEU 28 10.27 +/- 1.32 0.004% * 0.3126% (0.49 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 28 10.03 +/- 1.05 0.004% * 0.1896% (0.30 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 28 11.11 +/- 1.40 0.002% * 0.3119% (0.49 0.02 0.02) = 0.000% HB2 LEU 57 - HG3 ARG+ 47 11.46 +/- 0.94 0.001% * 0.3703% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 28 10.20 +/- 0.81 0.003% * 0.1380% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 47 10.89 +/- 0.86 0.002% * 0.1694% (0.26 0.02 0.02) = 0.000% T QD LYS+ 58 - HG3 ARG+ 47 12.51 +/- 0.89 0.001% * 0.3828% (0.60 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 28 11.82 +/- 1.02 0.001% * 0.1285% (0.20 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 ARG+ 47 13.63 +/- 0.78 0.000% * 0.2172% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 47 14.95 +/- 0.80 0.000% * 0.3542% (0.55 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 28 15.50 +/- 0.87 0.000% * 0.3017% (0.47 0.02 0.02) = 0.000% HB3 LEU 37 - HG LEU 28 16.64 +/- 1.36 0.000% * 0.0965% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 ARG+ 47 17.31 +/- 0.65 0.000% * 0.1184% (0.18 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 ARG+ 47 19.83 +/- 0.82 0.000% * 0.1577% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 28 48.39 +/- 9.06 0.000% * 0.3098% (0.48 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 47 50.48 +/- 9.78 0.000% * 0.3803% (0.59 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2040 (0.83, 1.58, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.434, support = 5.24, residual support = 50.0: QG2 VAL 84 - HG2 ARG+ 47 2.83 +/- 0.53 94.107% * 97.4936% (0.43 5.24 50.01) = 99.985% kept QG1 VAL 84 - HG2 ARG+ 47 4.81 +/- 0.55 4.822% * 0.2106% (0.25 0.02 50.01) = 0.011% QD2 LEU 61 - HG2 ARG+ 47 8.00 +/- 1.00 0.455% * 0.3721% (0.43 0.02 0.02) = 0.002% QG2 ILE 79 - HG2 ARG+ 47 8.46 +/- 0.28 0.206% * 0.3916% (0.46 0.02 0.02) = 0.001% QG2 VAL 39 - HG2 ARG+ 47 8.04 +/- 0.53 0.218% * 0.2494% (0.29 0.02 0.02) = 0.001% QG2 THR 10 - HG2 ARG+ 47 9.58 +/- 0.33 0.093% * 0.3396% (0.40 0.02 0.02) = 0.000% QG2 ILE 9 - HG2 ARG+ 47 10.61 +/- 0.27 0.046% * 0.2297% (0.27 0.02 0.02) = 0.000% QD1 ILE 9 - HG2 ARG+ 47 11.36 +/- 0.26 0.033% * 0.1748% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 47 15.17 +/- 0.75 0.007% * 0.4595% (0.54 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 47 13.66 +/- 0.50 0.012% * 0.0791% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2041 (0.83, 1.50, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.86, support = 5.1, residual support = 50.0: QG2 VAL 84 - HB3 ARG+ 47 3.14 +/- 0.64 91.392% * 97.3946% (0.86 5.10 50.01) = 99.972% kept QG1 VAL 84 - HB3 ARG+ 47 5.61 +/- 0.55 3.245% * 0.2678% (0.60 0.02 50.01) = 0.010% QG2 VAL 39 - HB3 ARG+ 47 6.17 +/- 0.52 2.085% * 0.3006% (0.68 0.02 0.02) = 0.007% T QG2 ILE 79 - HB3 ARG+ 47 7.18 +/- 0.44 1.205% * 0.3915% (0.88 0.02 0.02) = 0.005% QG2 THR 10 - HB3 ARG+ 47 7.64 +/- 0.52 0.843% * 0.2815% (0.63 0.02 0.02) = 0.003% QD2 LEU 61 - HB3 ARG+ 47 8.49 +/- 1.09 0.628% * 0.2015% (0.45 0.02 0.02) = 0.001% T QG2 ILE 9 - HB3 ARG+ 47 8.63 +/- 0.37 0.344% * 0.2843% (0.64 0.02 0.02) = 0.001% T QD1 ILE 9 - HB3 ARG+ 47 9.70 +/- 0.33 0.173% * 0.2343% (0.53 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 ARG+ 47 12.02 +/- 0.54 0.048% * 0.1032% (0.23 0.02 0.02) = 0.000% HG LEU 71 - HB3 ARG+ 47 15.90 +/- 0.69 0.009% * 0.4130% (0.93 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 ARG+ 47 13.20 +/- 0.53 0.028% * 0.1278% (0.29 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 4.99, residual support = 45.8: QG1 VAL 82 - HB3 ARG+ 47 2.09 +/- 0.43 99.823% * 99.1300% (0.78 4.99 45.79) = 100.000% kept QD1 ILE 79 - HB3 ARG+ 47 8.09 +/- 0.55 0.053% * 0.1786% (0.35 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 ARG+ 47 8.64 +/- 1.19 0.052% * 0.1786% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 47 7.64 +/- 0.52 0.066% * 0.1386% (0.27 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ARG+ 47 11.87 +/- 0.51 0.006% * 0.1956% (0.38 0.02 0.02) = 0.000% T QG2 VAL 4 - HB3 ARG+ 47 20.01 +/- 0.45 0.000% * 0.1786% (0.35 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2043 (0.84, 1.64, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.932, support = 5.1, residual support = 50.0: QG2 VAL 84 - HB2 ARG+ 47 2.67 +/- 0.67 94.951% * 97.1124% (0.93 5.10 50.01) = 99.982% kept QG1 VAL 84 - HB2 ARG+ 47 5.13 +/- 0.74 2.181% * 0.3305% (0.81 0.02 50.01) = 0.008% QG2 VAL 39 - HB2 ARG+ 47 6.28 +/- 0.40 1.086% * 0.3517% (0.86 0.02 0.02) = 0.004% QG2 ILE 79 - HB2 ARG+ 47 7.58 +/- 0.61 0.688% * 0.3801% (0.93 0.02 0.02) = 0.003% QG2 THR 10 - HB2 ARG+ 47 8.11 +/- 0.60 0.419% * 0.2656% (0.65 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 ARG+ 47 9.00 +/- 0.56 0.209% * 0.3417% (0.84 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 ARG+ 47 10.10 +/- 0.68 0.109% * 0.3051% (0.75 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 ARG+ 47 8.73 +/- 0.91 0.281% * 0.1059% (0.26 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 ARG+ 47 12.14 +/- 0.55 0.021% * 0.1708% (0.42 0.02 0.02) = 0.000% T QD1 LEU 68 - HB2 ARG+ 47 13.49 +/- 0.66 0.015% * 0.2004% (0.49 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 ARG+ 47 12.08 +/- 0.70 0.035% * 0.0754% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB2 ARG+ 47 16.08 +/- 0.63 0.005% * 0.3604% (0.88 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2044 (0.68, 1.64, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.35, support = 3.2, residual support = 45.8: QG1 VAL 82 - HB2 ARG+ 47 2.14 +/- 0.22 98.955% * 98.2139% (0.35 3.20 45.79) = 99.994% kept QD1 ILE 48 - HB2 ARG+ 47 4.90 +/- 0.37 0.946% * 0.5570% (0.32 0.02 45.11) = 0.005% QD1 LEU 31 - HB2 ARG+ 47 8.27 +/- 0.68 0.047% * 0.7949% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ARG+ 47 8.11 +/- 0.60 0.052% * 0.4342% (0.25 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2045 (1.50, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 4.26, residual support = 200.8: O T HB3 ARG+ 47 - HB2 ARG+ 47 1.75 +/- 0.00 99.990% * 98.0593% (0.93 4.26 200.85) = 100.000% kept QD LYS+ 32 - HB2 ARG+ 47 8.47 +/- 0.54 0.009% * 0.2609% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ARG+ 47 12.44 +/- 0.79 0.001% * 0.4087% (0.83 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 ARG+ 47 13.55 +/- 0.52 0.000% * 0.4448% (0.90 0.02 0.02) = 0.000% HG12 ILE 9 - HB2 ARG+ 47 13.82 +/- 0.87 0.000% * 0.4448% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB2 ARG+ 47 20.55 +/- 0.80 0.000% * 0.2243% (0.45 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 ARG+ 47 20.31 +/- 0.65 0.000% * 0.1572% (0.32 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2046 (2.99, 1.64, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 4.79, residual support = 200.8: O HD3 ARG+ 47 - HB2 ARG+ 47 2.99 +/- 0.55 90.845% * 98.7042% (0.92 4.79 200.85) = 99.981% kept HB3 PHE 91 - HB2 ARG+ 47 5.30 +/- 1.22 8.293% * 0.1709% (0.38 0.02 3.22) = 0.016% HE2 LYS+ 32 - HB2 ARG+ 47 7.45 +/- 0.75 0.848% * 0.3176% (0.71 0.02 0.02) = 0.003% HB2 ASP- 52 - HB2 ARG+ 47 16.64 +/- 0.95 0.005% * 0.4074% (0.91 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB2 ARG+ 47 15.88 +/- 0.86 0.007% * 0.0823% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HB2 ARG+ 47 23.26 +/- 3.79 0.002% * 0.3176% (0.71 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2047 (3.03, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 0.0191, residual support = 0.0191: HE2 LYS+ 58 - HB2 ARG+ 47 15.88 +/- 0.86 85.923% * 60.1388% (0.71 0.02 0.02) = 95.663% kept HB2 TYR 100 - HB2 ARG+ 47 23.26 +/- 3.79 12.350% * 15.5731% (0.18 0.02 0.02) = 3.560% HB2 TYR 107 - HB2 ARG+ 47 36.37 +/- 7.75 1.727% * 24.2881% (0.29 0.02 0.02) = 0.777% Distance limit 4.75 A violated in 20 structures by 11.13 A, eliminated. Peak unassigned. Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 6.44, residual support = 200.8: O HD3 ARG+ 47 - HB3 ARG+ 47 3.37 +/- 0.63 89.161% * 98.9024% (0.81 6.44 200.85) = 99.970% kept HB3 PHE 91 - HB3 ARG+ 47 5.65 +/- 1.22 9.413% * 0.2291% (0.60 0.02 3.22) = 0.024% HE2 LYS+ 32 - HB3 ARG+ 47 7.53 +/- 0.84 1.413% * 0.3350% (0.88 0.02 0.02) = 0.005% HB2 ASP- 52 - HB3 ARG+ 47 16.13 +/- 0.71 0.012% * 0.3471% (0.91 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 ARG+ 47 23.49 +/- 4.35 0.002% * 0.1863% (0.49 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2049 (3.07, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 5.62, residual support = 200.8: O HD2 ARG+ 47 - HB3 ARG+ 47 3.09 +/- 0.52 96.129% * 98.8056% (0.93 5.62 200.85) = 99.986% kept HB2 PHE 91 - HB3 ARG+ 47 6.31 +/- 1.03 3.602% * 0.3491% (0.92 0.02 3.22) = 0.013% HB2 ASN 12 - HB3 ARG+ 47 8.74 +/- 0.22 0.264% * 0.3158% (0.84 0.02 0.02) = 0.001% HE2 LYS+ 34 - HB3 ARG+ 47 17.09 +/- 0.45 0.005% * 0.3158% (0.84 0.02 0.02) = 0.000% HB2 TYR 107 - HB3 ARG+ 47 36.46 +/- 8.29 0.000% * 0.2136% (0.57 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.386, support = 6.3, residual support = 200.5: O T HD3 ARG+ 47 - HG2 ARG+ 47 2.58 +/- 0.30 69.436% * 98.4530% (0.39 6.31 200.85) = 99.813% kept HB3 PHE 91 - HG2 ARG+ 47 3.47 +/- 1.25 30.363% * 0.4184% (0.52 0.02 3.22) = 0.186% HE2 LYS+ 32 - HG2 ARG+ 47 7.41 +/- 0.78 0.199% * 0.4813% (0.60 0.02 0.02) = 0.001% T HB2 ASP- 52 - HG2 ARG+ 47 16.94 +/- 0.44 0.001% * 0.4029% (0.50 0.02 0.02) = 0.000% HB2 TYR 100 - HG2 ARG+ 47 22.74 +/- 4.09 0.000% * 0.1489% (0.18 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 ARG+ 47 20.03 +/- 0.50 0.000% * 0.0955% (0.12 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2051 (3.06, 1.58, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.381, support = 4.51, residual support = 197.9: O T HD2 ARG+ 47 - HG2 ARG+ 47 2.76 +/- 0.28 82.710% * 91.9572% (0.39 4.58 200.85) = 98.524% kept HB2 PHE 91 - HG2 ARG+ 47 4.01 +/- 0.75 17.265% * 6.6000% (0.36 0.35 3.22) = 1.476% HB2 ASN 12 - HG2 ARG+ 47 10.90 +/- 0.57 0.024% * 0.2551% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG2 ARG+ 47 18.20 +/- 0.60 0.001% * 0.5727% (0.55 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 ARG+ 47 36.84 +/- 7.38 0.000% * 0.6149% (0.59 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2052 (4.63, 1.58, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.362, support = 6.93, residual support = 200.8: O T HA ARG+ 47 - HG2 ARG+ 47 2.35 +/- 0.49 99.922% * 98.3318% (0.36 6.93 200.85) = 100.000% kept HA LEU 61 - HG2 ARG+ 47 9.37 +/- 0.94 0.062% * 0.1757% (0.22 0.02 0.02) = 0.000% HA THR 42 - HG2 ARG+ 47 12.11 +/- 0.44 0.011% * 0.3028% (0.39 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.62 +/- 0.49 0.002% * 0.4670% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 16.52 +/- 0.40 0.002% * 0.4428% (0.57 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 17.72 +/- 0.65 0.001% * 0.1757% (0.22 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 61.32 +/-11.59 0.000% * 0.1042% (0.13 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 6.93, residual support = 200.8: O T HA ARG+ 47 - HB3 ARG+ 47 2.95 +/- 0.08 99.895% * 98.7817% (0.78 6.93 200.85) = 100.000% kept HA LEU 61 - HB3 ARG+ 47 10.65 +/- 0.89 0.054% * 0.2071% (0.57 0.02 0.02) = 0.000% HA THR 42 - HB3 ARG+ 47 11.36 +/- 0.55 0.032% * 0.1404% (0.38 0.02 0.02) = 0.000% HA PRO 17 - HB3 ARG+ 47 14.02 +/- 0.57 0.009% * 0.3407% (0.93 0.02 0.02) = 0.000% T HA ASP- 15 - HB3 ARG+ 47 14.10 +/- 0.45 0.009% * 0.3230% (0.88 0.02 0.02) = 0.000% HA SER 67 - HB3 ARG+ 47 18.11 +/- 0.55 0.002% * 0.2071% (0.57 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2054 (9.07, 1.64, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 6.49, residual support = 200.9: O HN ARG+ 47 - HB2 ARG+ 47 2.64 +/- 0.42 100.000% *100.0000% (0.68 6.49 200.85) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2055 (9.06, 1.50, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.932, support = 7.25, residual support = 200.9: O HN ARG+ 47 - HB3 ARG+ 47 2.72 +/- 0.36 100.000% *100.0000% (0.93 7.25 200.85) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.49, residual support = 200.9: HN ARG+ 47 - HG2 ARG+ 47 4.18 +/- 0.22 100.000% *100.0000% (0.43 7.49 200.85) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2057 (9.09, 1.35, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 7.4, residual support = 45.1: HN ILE 48 - HG3 ARG+ 47 3.30 +/- 0.45 97.131% * 99.7804% (0.39 7.40 45.11) = 99.994% kept HN ILE 48 - HG LEU 28 7.05 +/- 1.30 2.869% * 0.2196% (0.31 0.02 0.02) = 0.006% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.468, support = 0.02, residual support = 0.02: HN THR 10 - HG2 ARG+ 47 11.54 +/- 0.23 53.127% * 51.1665% (0.48 0.02 0.02) = 54.287% kept HN LYS+ 58 - HG2 ARG+ 47 11.81 +/- 0.58 46.873% * 48.8335% (0.46 0.02 0.02) = 45.713% kept Distance limit 5.06 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 0.0196, residual support = 0.0196: HN LEU 50 - HG2 ARG+ 47 9.41 +/- 0.53 79.569% * 25.6541% (0.55 0.02 0.02) = 91.718% kept HN THR 11 - HG2 ARG+ 47 12.45 +/- 0.34 15.658% * 8.5776% (0.18 0.02 0.02) = 6.035% kept HN GLU- 98 - HG2 ARG+ 47 16.98 +/- 2.42 4.194% * 8.5776% (0.18 0.02 0.02) = 1.616% HN ASP- 104 - HG2 ARG+ 47 28.53 +/- 5.66 0.319% * 23.2128% (0.50 0.02 0.02) = 0.332% HN VAL 4 - HG2 ARG+ 47 24.88 +/- 0.53 0.233% * 27.7908% (0.60 0.02 0.02) = 0.291% HN ARG+ 110 - HG2 ARG+ 47 42.87 +/- 8.41 0.028% * 6.1872% (0.13 0.02 0.02) = 0.008% Distance limit 5.35 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 0.0198, residual support = 0.0198: HN ASP- 90 - HG2 ARG+ 47 6.43 +/- 1.58 98.702% * 30.7695% (0.60 0.02 0.02) = 98.914% kept HN ASP- 52 - HG2 ARG+ 47 15.83 +/- 0.44 0.927% * 24.6383% (0.48 0.02 0.02) = 0.744% HN ASP- 70 - HG2 ARG+ 47 18.90 +/- 0.73 0.367% * 28.4038% (0.55 0.02 0.02) = 0.340% HN THR 111 - HG2 ARG+ 47 45.05 +/- 8.59 0.005% * 16.1885% (0.31 0.02 0.02) = 0.002% Distance limit 5.37 A violated in 13 structures by 1.38 A, eliminated. Peak unassigned. Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 0.02, residual support = 0.02: QE TYR 77 - HG2 ARG+ 47 15.21 +/- 0.51 86.972% * 43.0999% (0.36 0.02 0.02) = 83.489% kept HE22 GLN 56 - HG2 ARG+ 47 20.96 +/- 1.01 13.028% * 56.9001% (0.48 0.02 0.02) = 16.511% kept Distance limit 4.93 A violated in 20 structures by 9.93 A, eliminated. Peak unassigned. Peak 2062 (1.08, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.55, support = 4.62, residual support = 28.7: QB ALA 81 - QD1 ILE 48 2.20 +/- 0.18 91.460% * 98.5806% (0.55 4.62 28.69) = 99.972% kept HG3 LYS+ 32 - QD1 ILE 48 4.11 +/- 0.94 8.003% * 0.3014% (0.39 0.02 12.17) = 0.027% QG2 THR 10 - QD1 ILE 48 6.82 +/- 0.30 0.111% * 0.5074% (0.65 0.02 0.02) = 0.001% QG2 THR 11 - QD1 ILE 48 5.88 +/- 0.18 0.261% * 0.1816% (0.23 0.02 0.02) = 0.001% HB3 LEU 50 - QD1 ILE 48 7.13 +/- 0.23 0.083% * 0.1480% (0.19 0.02 1.34) = 0.000% QD2 LEU 71 - QD1 ILE 48 7.45 +/- 0.29 0.069% * 0.1480% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 ILE 48 9.51 +/- 0.32 0.015% * 0.1328% (0.17 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2063 (1.82, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 3.3, residual support = 11.9: T HB3 MET 46 - QD1 ILE 48 3.76 +/- 0.51 25.584% * 69.5238% (0.68 3.42 11.96) = 80.681% kept HG2 LYS+ 32 - QD1 ILE 48 4.30 +/- 0.45 13.674% * 29.5141% (0.33 2.95 12.17) = 18.306% kept HB2 LEU 35 - QD1 ILE 48 3.43 +/- 0.50 37.723% * 0.3681% (0.62 0.02 0.02) = 0.630% HG LEU 35 - QD1 ILE 48 3.77 +/- 0.58 22.845% * 0.3681% (0.62 0.02 0.02) = 0.381% HB2 LEU 50 - QD1 ILE 48 8.46 +/- 0.21 0.169% * 0.1541% (0.26 0.02 1.34) = 0.001% T QB GLU- 3 - QD1 ILE 48 14.72 +/- 0.32 0.006% * 0.0719% (0.12 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2064 (2.00, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.391, support = 0.0181, residual support = 10.2: HG3 MET 46 - QD1 ILE 48 4.37 +/- 1.05 60.972% * 9.6280% (0.47 0.02 11.96) = 74.131% kept HG3 GLU- 60 - QD1 ILE 48 6.18 +/- 0.49 11.258% * 6.8225% (0.33 0.02 14.11) = 9.699% kept HB ILE 79 - QD1 ILE 48 5.64 +/- 0.25 18.696% * 2.7738% (0.14 0.02 0.02) = 6.549% kept HB ILE 9 - QD1 ILE 48 8.06 +/- 0.27 2.098% * 12.5703% (0.62 0.02 0.02) = 3.330% HB3 LYS+ 34 - QD1 ILE 48 7.86 +/- 0.19 2.429% * 10.7117% (0.52 0.02 0.02) = 3.286% HB3 MET 26 - QD1 ILE 48 9.48 +/- 0.52 0.815% * 13.7388% (0.67 0.02 0.02) = 1.414% HB2 LYS+ 33 - QD1 ILE 48 7.45 +/- 0.24 3.353% * 2.7738% (0.14 0.02 0.84) = 1.175% HB2 GLU- 19 - QD1 ILE 48 12.89 +/- 0.37 0.127% * 14.0164% (0.69 0.02 0.02) = 0.224% HG2 PRO 17 - QD1 ILE 48 13.79 +/- 0.35 0.085% * 8.5014% (0.42 0.02 0.02) = 0.091% QG MET 102 - QD1 ILE 48 18.51 +/- 3.33 0.032% * 13.5268% (0.66 0.02 0.02) = 0.054% QB LYS+ 99 - QD1 ILE 48 13.64 +/- 2.05 0.134% * 2.7738% (0.14 0.02 0.02) = 0.047% HB VAL 114 - QD1 ILE 48 41.69 +/- 8.61 0.001% * 2.1627% (0.11 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 16 structures by 0.27 A, eliminated. Peak unassigned. Peak 2065 (2.63, 0.64, 52.22 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 4.15, residual support = 12.2: HE3 LYS+ 32 - QD1 ILE 48 3.41 +/- 0.46 98.551% * 98.2541% (0.68 4.15 12.17) = 99.997% kept QB ASN 29 - QD1 ILE 48 7.23 +/- 0.27 1.307% * 0.1631% (0.23 0.02 0.02) = 0.002% HB3 ASP- 70 - QD1 ILE 48 12.75 +/- 0.32 0.046% * 0.4781% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 ILE 48 15.14 +/- 2.90 0.039% * 0.1476% (0.21 0.02 0.02) = 0.000% HB3 ASP- 6 - QD1 ILE 48 13.13 +/- 0.34 0.041% * 0.1329% (0.19 0.02 0.02) = 0.000% QB MET 102 - QD1 ILE 48 17.81 +/- 3.10 0.011% * 0.4770% (0.69 0.02 0.02) = 0.000% QB ASP- 105 - QD1 ILE 48 21.62 +/- 4.52 0.005% * 0.2143% (0.31 0.02 0.02) = 0.000% QB ASP- 112 - QD1 ILE 48 33.73 +/- 7.33 0.000% * 0.1329% (0.19 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2066 (2.99, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.6, support = 2.75, residual support = 14.7: HE2 LYS+ 32 - QD1 ILE 48 3.60 +/- 0.48 95.519% * 27.6366% (0.60 2.49 12.17) = 92.386% kept T HD3 ARG+ 47 - QD1 ILE 48 6.65 +/- 0.63 3.029% * 71.7716% (0.65 5.92 45.11) = 7.607% kept HB3 PHE 91 - QD1 ILE 48 8.17 +/- 1.21 1.269% * 0.1349% (0.36 0.02 0.12) = 0.006% HB2 ASP- 52 - QD1 ILE 48 11.95 +/- 0.29 0.092% * 0.2564% (0.69 0.02 0.02) = 0.001% HE2 LYS+ 58 - QD1 ILE 48 12.30 +/- 0.45 0.078% * 0.0347% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - QD1 ILE 48 17.68 +/- 2.69 0.012% * 0.1659% (0.44 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2067 (3.61, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.99, residual support = 12.2: HA LYS+ 32 - QD1 ILE 48 2.48 +/- 0.16 99.987% * 99.0886% (0.69 2.99 12.17) = 100.000% kept T HA ALA 24 - QD1 ILE 48 11.79 +/- 0.31 0.009% * 0.4294% (0.44 0.02 0.02) = 0.000% HD3 PRO 17 - QD1 ILE 48 13.70 +/- 0.30 0.004% * 0.4820% (0.50 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2068 (4.95, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 6.0, residual support = 225.8: T HA ILE 48 - QD1 ILE 48 1.95 +/- 0.11 99.994% * 99.4258% (0.68 6.00 225.83) = 100.000% kept HA GLU- 19 - QD1 ILE 48 11.16 +/- 0.37 0.003% * 0.3314% (0.68 0.02 0.02) = 0.000% HA ASP- 6 - QD1 ILE 48 11.68 +/- 0.29 0.002% * 0.2428% (0.50 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2069 (1.30, 1.19, 26.66 ppm): 24 chemical-shift based assignments, quality = 0.745, support = 5.0, residual support = 225.8: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 99.867% * 97.1994% (0.75 5.00 225.83) = 100.000% kept HB3 LEU 31 - HG13 ILE 48 6.13 +/- 1.06 0.103% * 0.2379% (0.46 0.02 0.02) = 0.000% HG13 ILE 79 - HG13 ILE 48 8.35 +/- 0.54 0.009% * 0.1091% (0.21 0.02 0.02) = 0.000% QG LYS+ 92 - HG13 ILE 48 11.34 +/- 1.67 0.002% * 0.3845% (0.74 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 48 9.87 +/- 0.40 0.003% * 0.1555% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 48 11.03 +/- 0.34 0.002% * 0.1464% (0.28 0.02 0.02) = 0.000% QG LYS+ 21 - HG2 ARG+ 74 10.82 +/- 0.64 0.002% * 0.0861% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG13 ILE 48 11.47 +/- 0.57 0.001% * 0.1211% (0.23 0.02 0.02) = 0.000% QG LYS+ 21 - HG13 ILE 48 13.96 +/- 0.73 0.000% * 0.2998% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 74 9.86 +/- 0.71 0.004% * 0.0281% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG13 ILE 48 12.75 +/- 0.49 0.001% * 0.0978% (0.19 0.02 0.02) = 0.000% HG13 ILE 79 - HG2 ARG+ 74 10.63 +/- 0.59 0.002% * 0.0313% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 74 11.28 +/- 0.66 0.002% * 0.0421% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG13 ILE 48 15.87 +/- 0.87 0.000% * 0.3403% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 74 14.26 +/- 0.92 0.000% * 0.0978% (0.19 0.02 0.02) = 0.000% HB3 LEU 31 - HG2 ARG+ 74 13.68 +/- 0.92 0.000% * 0.0684% (0.13 0.02 0.02) = 0.000% QG LYS+ 99 - HG13 ILE 48 16.38 +/- 2.52 0.000% * 0.1091% (0.21 0.02 0.02) = 0.000% T HG12 ILE 48 - HG2 ARG+ 74 17.60 +/- 0.98 0.000% * 0.1117% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 15.73 +/- 0.50 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 74 17.55 +/- 0.56 0.000% * 0.0348% (0.07 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 74 22.80 +/- 2.68 0.000% * 0.1105% (0.21 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 ARG+ 74 26.99 +/- 3.05 0.000% * 0.0313% (0.06 0.02 0.02) = 0.000% QB ALA 116 - HG13 ILE 48 46.98 +/- 8.21 0.000% * 0.0873% (0.17 0.02 0.02) = 0.000% QB ALA 116 - HG2 ARG+ 74 51.99 +/-12.70 0.000% * 0.0251% (0.05 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2070 (2.16, 1.19, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.711, support = 5.0, residual support = 225.8: O T HB ILE 48 - HG13 ILE 48 2.46 +/- 0.05 99.641% * 98.6217% (0.71 5.00 225.83) = 100.000% kept HB2 GLU- 36 - HG13 ILE 48 8.18 +/- 0.29 0.075% * 0.3187% (0.57 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 ARG+ 74 7.70 +/- 1.09 0.154% * 0.0267% (0.05 0.02 0.02) = 0.000% HG LEU 68 - HG13 ILE 48 9.67 +/- 1.01 0.034% * 0.0643% (0.12 0.02 0.02) = 0.000% QG GLU- 89 - HG13 ILE 48 10.25 +/- 0.83 0.021% * 0.0643% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG13 ILE 48 11.33 +/- 1.08 0.014% * 0.0928% (0.17 0.02 0.02) = 0.000% HB2 MET 26 - HG13 ILE 48 11.29 +/- 1.21 0.014% * 0.0643% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HG13 ILE 48 14.06 +/- 1.61 0.005% * 0.1565% (0.28 0.02 0.02) = 0.000% HG LEU 68 - HG2 ARG+ 74 9.68 +/- 0.93 0.032% * 0.0185% (0.03 0.02 0.02) = 0.000% HB ILE 48 - HG2 ARG+ 74 15.92 +/- 0.89 0.001% * 0.1133% (0.20 0.02 0.02) = 0.000% QG GLU- 101 - HG13 ILE 48 18.34 +/- 3.16 0.001% * 0.1287% (0.23 0.02 0.02) = 0.000% HB2 MET 26 - HG2 ARG+ 74 13.07 +/- 1.02 0.005% * 0.0185% (0.03 0.02 0.02) = 0.000% HG3 GLU- 19 - HG13 ILE 48 17.33 +/- 0.59 0.001% * 0.0928% (0.17 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 ARG+ 74 17.97 +/- 1.12 0.001% * 0.0267% (0.05 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 ARG+ 74 23.37 +/- 0.79 0.000% * 0.0916% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - HG2 ARG+ 74 24.89 +/- 1.82 0.000% * 0.0450% (0.08 0.02 0.02) = 0.000% QG GLU- 89 - HG2 ARG+ 74 21.67 +/- 0.80 0.000% * 0.0185% (0.03 0.02 0.02) = 0.000% QG GLU- 101 - HG2 ARG+ 74 29.54 +/- 3.35 0.000% * 0.0370% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2071 (4.94, 1.19, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 5.44, residual support = 225.8: O T HA ILE 48 - HG13 ILE 48 3.65 +/- 0.18 99.739% * 99.1146% (0.52 5.44 225.83) = 100.000% kept HA GLU- 19 - HG13 ILE 48 15.06 +/- 0.64 0.022% * 0.4429% (0.63 0.02 0.02) = 0.000% HA ASP- 6 - HG2 ARG+ 74 10.57 +/- 0.58 0.186% * 0.0470% (0.07 0.02 0.02) = 0.000% HA ASP- 6 - HG13 ILE 48 14.75 +/- 0.71 0.026% * 0.1637% (0.23 0.02 0.02) = 0.000% HA GLU- 19 - HG2 ARG+ 74 16.12 +/- 0.55 0.014% * 0.1272% (0.18 0.02 0.02) = 0.000% T HA ILE 48 - HG2 ARG+ 74 16.66 +/- 0.75 0.012% * 0.1046% (0.15 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2072 (1.19, 1.30, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 5.0, residual support = 225.8: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 99.994% * 98.6827% (0.75 5.00 225.83) = 100.000% kept QG2 THR 10 - HG12 ILE 48 9.65 +/- 0.29 0.004% * 0.2824% (0.54 0.02 0.02) = 0.000% QG2 THR 42 - HG12 ILE 48 10.47 +/- 0.24 0.002% * 0.3652% (0.69 0.02 0.02) = 0.000% HB3 LEU 57 - HG12 ILE 48 13.83 +/- 0.53 0.000% * 0.1485% (0.28 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG12 ILE 48 17.60 +/- 0.98 0.000% * 0.0783% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - HG12 ILE 48 35.70 +/- 7.44 0.000% * 0.0881% (0.17 0.02 0.02) = 0.000% QG LYS+ 118 - HG12 ILE 48 55.51 +/-10.43 0.000% * 0.3548% (0.67 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2073 (2.16, 1.30, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 5.0, residual support = 225.8: O T HB ILE 48 - HG12 ILE 48 2.42 +/- 0.05 99.851% * 99.0134% (0.71 5.00 225.83) = 100.000% kept HB2 GLU- 36 - HG12 ILE 48 8.04 +/- 0.27 0.078% * 0.3200% (0.57 0.02 0.02) = 0.000% QG GLU- 89 - HG12 ILE 48 9.40 +/- 0.83 0.035% * 0.0646% (0.12 0.02 0.02) = 0.000% HG LEU 68 - HG12 ILE 48 10.66 +/- 0.90 0.017% * 0.0646% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG12 ILE 48 12.29 +/- 0.78 0.007% * 0.0932% (0.17 0.02 0.02) = 0.000% QG GLU- 98 - HG12 ILE 48 14.13 +/- 1.66 0.004% * 0.1571% (0.28 0.02 0.02) = 0.000% HB2 MET 26 - HG12 ILE 48 12.31 +/- 0.83 0.006% * 0.0646% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - HG12 ILE 48 18.32 +/- 3.30 0.001% * 0.1292% (0.23 0.02 0.02) = 0.000% HG3 GLU- 19 - HG12 ILE 48 17.80 +/- 0.44 0.001% * 0.0932% (0.17 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2074 (4.94, 1.30, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 5.44, residual support = 225.8: O T HA ILE 48 - HG12 ILE 48 3.33 +/- 0.23 99.977% * 99.3887% (0.65 5.44 225.83) = 100.000% kept HA GLU- 19 - HG12 ILE 48 15.53 +/- 0.47 0.011% * 0.4063% (0.73 0.02 0.02) = 0.000% HA ASP- 6 - HG12 ILE 48 15.54 +/- 0.57 0.012% * 0.2049% (0.37 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2075 (1.55, 0.74, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 1.5, residual support = 26.8: HG LEU 61 - QG2 ILE 48 3.64 +/- 0.14 95.315% * 93.7701% (0.97 1.50 26.76) = 99.963% kept HB3 LYS+ 58 - QG2 ILE 48 6.83 +/- 0.31 2.283% * 0.8084% (0.62 0.02 0.02) = 0.021% HG2 LYS+ 66 - QG2 ILE 48 8.36 +/- 0.25 0.667% * 0.8899% (0.69 0.02 0.02) = 0.007% HG3 LYS+ 34 - QG2 ILE 48 7.64 +/- 0.64 1.234% * 0.2884% (0.22 0.02 0.02) = 0.004% HD3 LYS+ 20 - QG2 ILE 48 9.83 +/- 0.57 0.260% * 1.2503% (0.97 0.02 0.02) = 0.004% HB3 LYS+ 69 - QG2 ILE 48 11.77 +/- 0.33 0.085% * 1.2926% (1.00 0.02 0.02) = 0.001% QD LYS+ 69 - QG2 ILE 48 11.78 +/- 0.39 0.085% * 0.9407% (0.73 0.02 0.02) = 0.001% QD LYS+ 21 - QG2 ILE 48 12.10 +/- 0.22 0.071% * 0.2269% (0.18 0.02 0.02) = 0.000% QD LYS+ 118 - QG2 ILE 48 47.35 +/-10.00 0.000% * 0.5326% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2076 (1.78, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 2.92, residual support = 26.8: T HB2 LEU 61 - QG2 ILE 48 3.26 +/- 0.18 91.619% * 97.4795% (0.98 2.92 26.76) = 99.978% kept QD1 LEU 71 - QG2 ILE 48 5.01 +/- 0.20 7.524% * 0.2324% (0.34 0.02 0.02) = 0.020% QB ARG+ 78 - QG2 ILE 48 7.46 +/- 0.19 0.668% * 0.1894% (0.28 0.02 0.02) = 0.001% HD2 LYS+ 20 - QG2 ILE 48 10.36 +/- 0.28 0.094% * 0.6752% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 66 - QG2 ILE 48 10.87 +/- 0.25 0.071% * 0.6678% (0.98 0.02 0.02) = 0.001% QB GLU- 3 - QG2 ILE 48 13.06 +/- 0.25 0.023% * 0.5455% (0.80 0.02 0.02) = 0.000% QB LYS+ 109 - QG2 ILE 48 29.52 +/- 5.98 0.000% * 0.2103% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2077 (1.78, 2.16, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 2.0, residual support = 26.8: HB2 LEU 61 - HB ILE 48 3.39 +/- 0.38 97.976% * 96.2661% (0.52 2.00 26.76) = 99.995% kept QD1 LEU 71 - HB ILE 48 6.60 +/- 0.30 1.966% * 0.2018% (0.11 0.02 0.02) = 0.004% HB3 LYS+ 66 - HB ILE 48 13.05 +/- 0.40 0.034% * 1.1297% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB ILE 48 14.57 +/- 0.32 0.018% * 1.1123% (0.61 0.02 0.02) = 0.000% T QB GLU- 3 - HB ILE 48 17.19 +/- 0.37 0.006% * 1.1123% (0.61 0.02 0.02) = 0.000% QB LYS+ 109 - HB ILE 48 35.48 +/- 6.70 0.000% * 0.1778% (0.10 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 5.44, residual support = 225.8: O T HA ILE 48 - HB ILE 48 3.02 +/- 0.00 99.988% * 99.3887% (0.54 5.44 225.83) = 100.000% kept T HA GLU- 19 - HB ILE 48 15.59 +/- 0.37 0.005% * 0.4063% (0.61 0.02 0.02) = 0.000% HA ASP- 6 - HB ILE 48 15.05 +/- 0.29 0.007% * 0.2049% (0.31 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2079 (5.23, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 3.08, residual support = 24.0: HA ALA 81 - QG2 ILE 48 4.33 +/- 0.14 63.427% * 73.3289% (0.95 3.42 28.69) = 83.029% kept HA LEU 50 - QG2 ILE 48 4.77 +/- 0.12 36.059% * 26.3601% (0.84 1.39 1.34) = 16.968% kept HA TYR 22 - QG2 ILE 48 9.68 +/- 0.23 0.515% * 0.3110% (0.69 0.02 0.02) = 0.003% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2080 (5.24, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.44, residual support = 28.7: T HA ALA 81 - QD1 ILE 48 2.57 +/- 0.13 99.716% * 99.5345% (0.69 6.44 28.69) = 99.999% kept HA LEU 50 - QD1 ILE 48 6.99 +/- 0.21 0.258% * 0.1878% (0.42 0.02 1.34) = 0.000% T HA TYR 22 - QD1 ILE 48 10.31 +/- 0.36 0.026% * 0.2777% (0.62 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2081 (8.62, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 6.58, residual support = 15.8: HN VAL 82 - QD1 ILE 48 3.66 +/- 0.16 94.566% * 99.1670% (0.69 6.59 15.82) = 99.986% kept HN LEU 61 - QD1 ILE 48 6.10 +/- 0.24 4.714% * 0.2707% (0.62 0.02 26.76) = 0.014% HN THR 85 - QD1 ILE 48 8.60 +/- 0.32 0.575% * 0.0597% (0.14 0.02 0.02) = 0.000% HN LEU 57 - QD1 ILE 48 13.04 +/- 0.31 0.048% * 0.1831% (0.42 0.02 0.02) = 0.000% HN GLU- 19 - QD1 ILE 48 11.66 +/- 0.29 0.095% * 0.0409% (0.09 0.02 0.02) = 0.000% HN MET 1 - QD1 ILE 48 21.88 +/- 1.96 0.003% * 0.2786% (0.63 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2082 (8.71, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 1.73, residual support = 28.7: HN ALA 81 - QD1 ILE 48 4.47 +/- 0.13 99.068% * 98.8901% (0.42 1.73 28.69) = 99.995% kept HN LYS+ 20 - QD1 ILE 48 10.23 +/- 0.32 0.705% * 0.4687% (0.17 0.02 0.02) = 0.003% HN SER 67 - QD1 ILE 48 12.39 +/- 0.31 0.227% * 0.6412% (0.23 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2083 (9.10, 0.64, 52.22 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 8.1, residual support = 225.8: HN ILE 48 - QD1 ILE 48 3.47 +/- 0.21 100.000% *100.0000% (0.52 8.10 225.83) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2084 (9.38, 0.64, 52.22 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 5.72, residual support = 52.3: HN GLN 49 - QD1 ILE 48 3.57 +/- 0.12 98.020% * 99.9029% (0.55 5.72 52.32) = 99.998% kept HN ASN 29 - QD1 ILE 48 6.90 +/- 0.24 1.980% * 0.0971% (0.15 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 7.51, residual support = 225.8: HN ILE 48 - HG13 ILE 48 3.85 +/- 0.68 99.987% * 99.9235% (0.71 7.51 225.83) = 100.000% kept HN ILE 48 - HG2 ARG+ 74 18.16 +/- 0.80 0.013% * 0.0765% (0.20 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 7.51, residual support = 225.8: HN ILE 48 - HG12 ILE 48 3.04 +/- 0.47 100.000% *100.0000% (0.57 7.51 225.83) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2087 (8.61, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.98, residual support = 25.8: HN LEU 61 - QG2 ILE 48 3.85 +/- 0.27 92.149% * 46.8458% (1.00 4.88 26.76) = 91.522% kept HN VAL 82 - QG2 ILE 48 5.91 +/- 0.13 7.581% * 52.7472% (0.90 6.11 15.82) = 8.477% kept HN LEU 57 - QG2 ILE 48 11.22 +/- 0.21 0.160% * 0.1609% (0.84 0.02 0.02) = 0.001% HN GLU- 19 - QG2 ILE 48 12.07 +/- 0.22 0.104% * 0.0535% (0.28 0.02 0.02) = 0.000% HN MET 1 - QG2 ILE 48 20.37 +/- 1.80 0.007% * 0.1926% (1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2088 (9.09, 0.74, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 8.1, residual support = 225.8: HN ILE 48 - QG2 ILE 48 3.86 +/- 0.04 94.899% * 99.9179% (0.53 8.10 225.83) = 99.996% kept HN ARG+ 47 - QG2 ILE 48 6.30 +/- 0.12 5.101% * 0.0821% (0.18 0.02 45.11) = 0.004% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2089 (9.23, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.85, residual support = 1.85: HN HIS 80 - QG2 ILE 48 3.76 +/- 0.22 99.636% * 98.4187% (0.92 1.85 1.85) = 99.997% kept HN GLY 76 - QG2 ILE 48 10.63 +/- 0.16 0.203% * 0.7450% (0.65 0.02 0.02) = 0.002% HN ASP- 6 - QG2 ILE 48 11.07 +/- 0.29 0.160% * 0.8363% (0.73 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2090 (9.39, 0.74, 59.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.31, residual support = 52.3: HN GLN 49 - QG2 ILE 48 2.37 +/- 0.15 100.000% *100.0000% (0.99 6.31 52.32) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 3.14, residual support = 26.8: HN LEU 61 - HB ILE 48 3.77 +/- 0.26 96.910% * 98.1168% (0.63 3.14 26.76) = 99.982% kept HN VAL 82 - HB ILE 48 6.81 +/- 0.12 3.035% * 0.5611% (0.56 0.02 15.82) = 0.018% HN LEU 57 - HB ILE 48 14.00 +/- 0.32 0.040% * 0.5226% (0.52 0.02 0.02) = 0.000% HN GLU- 19 - HB ILE 48 16.67 +/- 0.23 0.014% * 0.1740% (0.17 0.02 0.02) = 0.000% HN MET 1 - HB ILE 48 26.26 +/- 2.27 0.001% * 0.6256% (0.63 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2092 (9.11, 2.16, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 7.51, residual support = 225.8: O HN ILE 48 - HB ILE 48 2.69 +/- 0.08 99.991% * 99.9406% (0.63 7.51 225.83) = 100.000% kept HN ILE 9 - HB ILE 48 12.72 +/- 0.16 0.009% * 0.0594% (0.14 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 5.99, residual support = 52.3: O HN GLN 49 - HA ILE 48 2.23 +/- 0.02 99.986% * 99.7582% (0.55 5.99 52.32) = 100.000% kept HN ASN 29 - HA ILE 48 9.88 +/- 0.28 0.014% * 0.2418% (0.40 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2094 (1.60, 2.04, 34.75 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 7.14, residual support = 182.6: O T HB3 GLN 49 - HG3 GLN 49 2.80 +/- 0.24 95.715% * 98.5219% (0.99 7.14 182.58) = 99.994% kept HB3 LYS+ 58 - HG3 GLN 49 5.55 +/- 0.64 2.501% * 0.0984% (0.35 0.02 0.02) = 0.003% HB2 LEU 57 - HG3 GLN 49 6.45 +/- 0.63 0.905% * 0.1912% (0.69 0.02 43.12) = 0.002% HG2 ARG+ 47 - HG3 GLN 49 7.09 +/- 1.02 0.545% * 0.1465% (0.53 0.02 0.02) = 0.001% QD LYS+ 58 - HG3 GLN 49 7.67 +/- 0.49 0.294% * 0.1355% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 GLN 49 12.19 +/- 0.57 0.016% * 0.2778% (1.00 0.02 0.02) = 0.000% HB VAL 73 - HG3 GLN 49 11.79 +/- 0.40 0.020% * 0.0620% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 GLN 49 16.04 +/- 0.78 0.003% * 0.0859% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 GLN 49 20.15 +/- 0.76 0.001% * 0.2570% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 GLN 49 19.75 +/- 0.74 0.001% * 0.0551% (0.20 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 GLN 49 52.62 +/-10.94 0.000% * 0.1688% (0.61 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2095 (1.60, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 7.12, residual support = 182.6: O HB3 GLN 49 - HG2 GLN 49 2.82 +/- 0.23 95.912% * 98.4001% (0.87 7.12 182.58) = 99.996% kept HG2 ARG+ 47 - HG2 GLN 49 5.70 +/- 1.09 2.795% * 0.0984% (0.31 0.02 0.02) = 0.003% HB3 LYS+ 58 - HG2 GLN 49 6.75 +/- 0.75 0.861% * 0.1035% (0.32 0.02 0.02) = 0.001% HB2 LEU 57 - HG2 GLN 49 7.75 +/- 0.55 0.270% * 0.1429% (0.45 0.02 43.12) = 0.000% QD LYS+ 58 - HG2 GLN 49 8.82 +/- 0.58 0.118% * 0.0886% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HG2 GLN 49 12.29 +/- 0.48 0.015% * 0.2858% (0.90 0.02 0.02) = 0.000% HB VAL 73 - HG2 GLN 49 12.12 +/- 0.41 0.017% * 0.1310% (0.41 0.02 0.02) = 0.000% HB3 LEU 37 - HG2 GLN 49 19.05 +/- 0.85 0.001% * 0.3187% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG2 GLN 49 15.28 +/- 0.70 0.004% * 0.0492% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLN 49 16.74 +/- 0.60 0.003% * 0.0795% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLN 49 16.44 +/- 0.36 0.003% * 0.0631% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG2 GLN 49 18.67 +/- 0.65 0.001% * 0.1196% (0.38 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLN 49 51.94 +/-10.58 0.000% * 0.1196% (0.38 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2096 (2.04, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 6.98, residual support = 182.6: O HG3 GLN 49 - HG2 GLN 49 1.75 +/- 0.00 99.530% * 98.1924% (0.99 6.98 182.58) = 100.000% kept HG3 GLU- 60 - HG2 GLN 49 4.52 +/- 0.52 0.460% * 0.0968% (0.34 0.02 7.13) = 0.000% HB ILE 79 - HG2 GLN 49 9.55 +/- 0.17 0.004% * 0.1949% (0.69 0.02 3.93) = 0.000% QB MET 18 - HG2 GLN 49 13.26 +/- 0.33 0.001% * 0.2370% (0.84 0.02 0.02) = 0.000% HG3 MET 46 - HG2 GLN 49 11.08 +/- 0.90 0.002% * 0.0562% (0.20 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 GLN 49 11.56 +/- 0.63 0.001% * 0.0789% (0.28 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 49 11.25 +/- 0.31 0.001% * 0.0708% (0.25 0.02 0.02) = 0.000% QG MET 96 - HG2 GLN 49 17.10 +/- 1.26 0.000% * 0.2782% (0.98 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLN 49 18.35 +/- 2.04 0.000% * 0.2684% (0.95 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 49 14.46 +/- 0.61 0.000% * 0.0708% (0.25 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLN 49 20.28 +/- 2.42 0.000% * 0.1949% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLN 49 16.51 +/- 0.39 0.000% * 0.0438% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLN 49 55.52 +/-10.76 0.000% * 0.2169% (0.76 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2097 (4.80, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.258, support = 6.72, residual support = 182.6: O T HA GLN 49 - HB3 GLN 49 2.80 +/- 0.11 99.489% * 99.8024% (0.26 6.72 182.58) = 99.999% kept HA GLN 49 - HB2 ARG+ 47 7.40 +/- 0.83 0.392% * 0.1309% (0.11 0.02 0.02) = 0.001% T HA ASN 12 - HB3 GLN 49 10.20 +/- 0.63 0.050% * 0.0462% (0.04 0.02 0.02) = 0.000% HA ASN 12 - HB2 ARG+ 47 9.50 +/- 0.33 0.069% * 0.0204% (0.02 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2098 (4.81, 2.04, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 6.7, residual support = 182.6: O T HA GLN 49 - HG3 GLN 49 2.52 +/- 0.39 99.979% * 99.9046% (0.97 6.70 182.58) = 100.000% kept T HA ASN 12 - HG3 GLN 49 11.92 +/- 0.52 0.021% * 0.0954% (0.31 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2099 (4.80, 2.22, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.7, residual support = 182.6: O T HA GLN 49 - HG2 GLN 49 2.58 +/- 0.32 99.978% * 99.9536% (0.99 6.70 182.58) = 100.000% kept T HA ASN 12 - HG2 GLN 49 11.29 +/- 0.56 0.022% * 0.0464% (0.15 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2100 (3.30, 2.26, 33.45 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 4.97, residual support = 111.1: T HB2 HIS 80 - HB2 GLN 49 2.09 +/- 0.22 99.965% * 99.5957% (0.41 4.97 111.07) = 100.000% kept QB TYR 77 - HB2 GLN 49 8.28 +/- 0.46 0.035% * 0.1860% (0.19 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 GLN 49 16.85 +/- 0.92 0.000% * 0.2183% (0.23 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2101 (4.80, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.64, residual support = 182.6: O HA GLN 49 - HB2 GLN 49 2.93 +/- 0.08 99.932% * 99.9448% (0.43 5.64 182.58) = 100.000% kept HA ASN 12 - HB2 GLN 49 9.98 +/- 0.44 0.068% * 0.0552% (0.07 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2102 (3.30, 1.61, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.251, support = 4.97, residual support = 111.1: T HB2 HIS 80 - HB3 GLN 49 2.41 +/- 0.47 99.520% * 99.2436% (0.25 4.97 111.07) = 99.999% kept HB2 HIS 80 - HB2 ARG+ 47 7.09 +/- 0.89 0.362% * 0.1759% (0.11 0.02 0.02) = 0.001% QB TYR 77 - HB3 GLN 49 8.43 +/- 0.50 0.110% * 0.1854% (0.12 0.02 0.02) = 0.000% QB TYR 77 - HB2 ARG+ 47 13.55 +/- 0.79 0.006% * 0.0817% (0.05 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 GLN 49 16.90 +/- 0.92 0.002% * 0.2175% (0.14 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 ARG+ 47 22.31 +/- 1.19 0.000% * 0.0959% (0.06 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2103 (6.99, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.402, support = 5.57, residual support = 103.3: T HD2 HIS 80 - HB2 GLN 49 2.94 +/- 0.64 51.172% * 92.3383% (0.43 5.84 111.07) = 92.663% kept T QE PHE 51 - HB2 GLN 49 3.01 +/- 0.59 48.828% * 7.6617% (0.10 2.16 4.86) = 7.337% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2104 (8.35, 2.26, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.357, support = 0.0199, residual support = 0.0199: HN THR 11 - HB2 GLN 49 9.61 +/- 0.41 39.028% * 15.2887% (0.43 0.02 0.02) = 59.996% kept HN ASP- 83 - HB2 GLN 49 10.74 +/- 0.81 21.362% * 9.3559% (0.26 0.02 0.02) = 20.095% kept HN ASN 88 - HB2 GLN 49 13.07 +/- 1.28 7.555% * 14.2393% (0.40 0.02 0.02) = 10.817% kept HN GLN 56 - HB2 GLN 49 10.20 +/- 0.75 31.272% * 2.7014% (0.08 0.02 0.02) = 8.494% kept HN GLU- 3 - HB2 GLN 49 23.15 +/- 0.30 0.199% * 12.8842% (0.36 0.02 0.02) = 0.258% HN VAL 4 - HB2 GLN 49 20.62 +/- 0.38 0.402% * 3.8463% (0.11 0.02 0.02) = 0.155% HN GLU- 101 - HB2 GLN 49 27.37 +/- 3.41 0.097% * 9.3559% (0.26 0.02 0.02) = 0.091% HN ASP- 105 - HB2 GLN 49 35.06 +/- 6.44 0.033% * 14.2393% (0.40 0.02 0.02) = 0.048% HN ASP- 104 - HB2 GLN 49 32.73 +/- 5.44 0.045% * 8.7331% (0.24 0.02 0.02) = 0.039% HN ASP- 112 - HB2 GLN 49 50.17 +/-10.85 0.006% * 9.3559% (0.26 0.02 0.02) = 0.005% Distance limit 5.41 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.58, residual support = 182.6: O HN GLN 49 - HB2 GLN 49 3.07 +/- 0.37 99.986% * 99.9156% (0.34 6.58 182.58) = 100.000% kept HN ASN 29 - HB2 GLN 49 13.85 +/- 0.41 0.014% * 0.0844% (0.10 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2106 (6.99, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.24, support = 5.57, residual support = 102.3: HD2 HIS 80 - HB3 GLN 49 2.98 +/- 0.78 51.944% * 90.2636% (0.25 5.93 111.07) = 91.780% kept T QE PHE 51 - HB3 GLN 49 3.14 +/- 0.67 43.939% * 9.5451% (0.11 1.47 4.86) = 8.210% kept T HD2 HIS 80 - HB2 ARG+ 47 4.85 +/- 0.88 4.068% * 0.1342% (0.11 0.02 0.02) = 0.011% QE PHE 51 - HB2 ARG+ 47 8.84 +/- 0.85 0.049% * 0.0572% (0.05 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2107 (9.38, 1.61, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 7.78, residual support = 182.6: O HN GLN 49 - HB3 GLN 49 3.22 +/- 0.45 97.271% * 99.8868% (0.25 7.78 182.58) = 99.997% kept HN GLN 49 - HB2 ARG+ 47 6.48 +/- 0.85 2.729% * 0.1132% (0.11 0.02 0.02) = 0.003% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2108 (8.38, 1.61, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 7.55, residual support = 74.3: HN LEU 50 - HB3 GLN 49 3.76 +/- 0.61 98.554% * 98.8890% (0.26 7.55 74.32) = 99.999% kept HN LEU 50 - HB2 ARG+ 47 9.61 +/- 0.84 0.568% * 0.1156% (0.11 0.02 0.02) = 0.001% HN THR 11 - HB3 GLN 49 9.92 +/- 0.60 0.520% * 0.0460% (0.05 0.02 0.02) = 0.000% HN THR 11 - HB2 ARG+ 47 10.27 +/- 0.64 0.332% * 0.0203% (0.02 0.02 0.02) = 0.000% HN VAL 4 - HB3 GLN 49 20.78 +/- 0.28 0.005% * 0.2485% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - HB2 ARG+ 47 18.06 +/- 2.18 0.013% * 0.0564% (0.06 0.02 0.02) = 0.000% HN GLU- 98 - HB3 GLN 49 21.82 +/- 1.79 0.004% * 0.1279% (0.13 0.02 0.02) = 0.000% HN VAL 4 - HB2 ARG+ 47 24.47 +/- 0.73 0.002% * 0.1096% (0.11 0.02 0.02) = 0.000% HN ASP- 104 - HB2 ARG+ 47 28.51 +/- 5.66 0.001% * 0.0749% (0.07 0.02 0.02) = 0.000% HN ASP- 104 - HB3 GLN 49 32.78 +/- 5.06 0.000% * 0.1699% (0.17 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 GLN 49 45.61 +/- 9.29 0.000% * 0.0986% (0.10 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 ARG+ 47 42.16 +/- 8.90 0.000% * 0.0435% (0.04 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.13, residual support = 182.6: O HE22 GLN 49 - HG2 GLN 49 3.64 +/- 0.10 100.000% *100.0000% (0.95 4.13 182.58) = 100.000% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 2110 (8.36, 2.22, 34.75 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 6.09, residual support = 74.3: HN LEU 50 - HG2 GLN 49 4.26 +/- 0.65 98.655% * 96.8797% (0.45 6.09 74.32) = 99.996% kept HN THR 11 - HG2 GLN 49 11.53 +/- 0.48 0.379% * 0.5685% (0.80 0.02 0.02) = 0.002% HN ASN 88 - HG2 GLN 49 12.32 +/- 1.26 0.304% * 0.3456% (0.49 0.02 0.02) = 0.001% HN ASP- 83 - HG2 GLN 49 10.86 +/- 0.84 0.646% * 0.1405% (0.20 0.02 0.02) = 0.001% HN VAL 4 - HG2 GLN 49 21.92 +/- 0.49 0.006% * 0.4877% (0.69 0.02 0.02) = 0.000% HN GLU- 3 - HG2 GLN 49 24.11 +/- 0.48 0.004% * 0.2664% (0.38 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLN 49 32.18 +/- 4.98 0.001% * 0.6851% (0.97 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLN 49 26.29 +/- 3.22 0.004% * 0.1405% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLN 49 34.65 +/- 5.91 0.001% * 0.3456% (0.49 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLN 49 50.48 +/-10.00 0.000% * 0.1405% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 7.68, residual support = 182.6: HN GLN 49 - HG2 GLN 49 4.07 +/- 0.26 100.000% *100.0000% (0.97 7.68 182.58) = 100.000% kept Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.57, residual support = 182.6: O HE22 GLN 49 - HG3 GLN 49 3.63 +/- 0.29 100.000% *100.0000% (1.00 4.57 182.58) = 100.000% kept Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2113 (9.39, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.74, residual support = 182.6: HN GLN 49 - HG3 GLN 49 4.62 +/- 0.26 100.000% *100.0000% (0.99 7.74 182.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 6.7, residual support = 74.3: HN LEU 50 - HG3 GLN 49 3.42 +/- 0.44 99.876% * 98.5685% (0.69 6.70 74.32) = 100.000% kept HN THR 11 - HG3 GLN 49 12.10 +/- 0.40 0.079% * 0.2424% (0.57 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLN 49 13.62 +/- 1.12 0.039% * 0.1190% (0.28 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLN 49 21.62 +/- 0.41 0.002% * 0.3840% (0.90 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLN 49 33.37 +/- 4.93 0.000% * 0.4244% (0.99 0.02 0.02) = 0.000% HN GLU- 98 - HG3 GLN 49 21.50 +/- 1.86 0.003% * 0.0579% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLN 49 23.88 +/- 0.39 0.001% * 0.0847% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLN 49 35.82 +/- 5.88 0.000% * 0.1190% (0.28 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 6.96, residual support = 169.7: O HN LEU 50 - HA LEU 50 2.94 +/- 0.00 99.996% * 99.2604% (0.96 6.96 169.65) = 100.000% kept HN VAL 4 - HA LEU 50 16.28 +/- 0.26 0.003% * 0.2367% (0.80 0.02 0.02) = 0.000% HN GLU- 98 - HA LEU 50 22.72 +/- 1.40 0.001% * 0.2030% (0.68 0.02 0.02) = 0.000% HN ASP- 104 - HA LEU 50 33.49 +/- 4.80 0.000% * 0.1325% (0.45 0.02 0.02) = 0.000% HN ARG+ 110 - HA LEU 50 45.88 +/- 9.46 0.000% * 0.1673% (0.56 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2116 (9.78, 5.22, 53.19 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 7.21, residual support = 109.1: O HN PHE 51 - HA LEU 50 2.21 +/- 0.01 100.000% *100.0000% (0.96 7.21 109.15) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2117 (6.91, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.466, support = 3.45, residual support = 22.8: HN GLY 59 - HB2 LEU 50 4.78 +/- 0.25 29.542% * 79.6094% (0.64 3.57 12.70) = 63.003% kept QD TYR 77 - HB2 LEU 50 4.10 +/- 0.18 70.214% * 19.6684% (0.17 3.24 40.09) = 36.996% kept QD TYR 22 - HB2 LEU 50 10.63 +/- 0.31 0.235% * 0.1895% (0.27 0.02 0.02) = 0.001% HD22 ASN 88 - HB2 LEU 50 18.41 +/- 1.29 0.010% * 0.5326% (0.76 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 7.66, residual support = 169.7: O HN LEU 50 - HB2 LEU 50 2.74 +/- 0.06 99.993% * 99.3095% (0.87 7.66 169.65) = 100.000% kept HN VAL 4 - HB2 LEU 50 16.63 +/- 0.38 0.002% * 0.2525% (0.85 0.02 0.02) = 0.000% HN THR 11 - HB2 LEU 50 14.34 +/- 0.15 0.005% * 0.0518% (0.17 0.02 0.02) = 0.000% HN GLU- 98 - HB2 LEU 50 22.61 +/- 1.41 0.000% * 0.1173% (0.39 0.02 0.02) = 0.000% HN ASP- 104 - HB2 LEU 50 34.42 +/- 4.42 0.000% * 0.1797% (0.60 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 LEU 50 47.30 +/- 8.93 0.000% * 0.0892% (0.30 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2119 (6.92, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.372, support = 3.16, residual support = 31.1: QD TYR 77 - HB3 LEU 50 4.94 +/- 0.15 68.895% * 46.2330% (0.36 3.11 40.09) = 67.156% kept HN GLY 59 - HB3 LEU 50 5.71 +/- 0.23 29.583% * 52.6364% (0.39 3.25 12.70) = 32.831% kept QD TYR 22 - HB3 LEU 50 9.41 +/- 0.32 1.483% * 0.4093% (0.50 0.02 0.02) = 0.013% HD22 ASN 88 - HB3 LEU 50 17.54 +/- 1.27 0.039% * 0.7213% (0.88 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2120 (8.37, 1.06, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 7.61, residual support = 169.7: O HN LEU 50 - HB3 LEU 50 2.67 +/- 0.08 99.990% * 99.1007% (0.76 7.61 169.65) = 100.000% kept HN THR 11 - HB3 LEU 50 13.54 +/- 0.19 0.006% * 0.1126% (0.33 0.02 0.02) = 0.000% HN VAL 4 - HB3 LEU 50 15.99 +/- 0.37 0.002% * 0.2975% (0.87 0.02 0.02) = 0.000% HN ASN 88 - HB3 LEU 50 18.18 +/- 1.00 0.001% * 0.0463% (0.14 0.02 0.02) = 0.000% HN GLU- 98 - HB3 LEU 50 21.20 +/- 1.36 0.000% * 0.0748% (0.22 0.02 0.02) = 0.000% HN ASP- 104 - HB3 LEU 50 32.82 +/- 4.42 0.000% * 0.2692% (0.79 0.02 0.02) = 0.000% HN ASP- 105 - HB3 LEU 50 35.30 +/- 5.35 0.000% * 0.0463% (0.14 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 LEU 50 45.81 +/- 8.82 0.000% * 0.0526% (0.15 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2121 (9.79, 1.06, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.533, support = 7.21, residual support = 109.1: HN PHE 51 - HB3 LEU 50 4.40 +/- 0.03 100.000% *100.0000% (0.53 7.21 109.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2122 (6.92, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 8.0, residual support = 40.1: QD TYR 77 - HG LEU 50 2.29 +/- 0.19 99.814% * 98.7912% (0.41 8.00 40.09) = 99.999% kept HN GLY 59 - HG LEU 50 6.93 +/- 0.23 0.154% * 0.2693% (0.45 0.02 12.70) = 0.000% QD TYR 22 - HG LEU 50 8.97 +/- 0.27 0.031% * 0.3401% (0.57 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 50 18.87 +/- 1.21 0.000% * 0.5994% (1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.82, support = 0.0199, residual support = 37.8: HN TYR 77 - HG LEU 50 5.36 +/- 0.12 92.394% * 24.8409% (0.84 0.02 40.09) = 94.201% kept HN ASP- 75 - HG LEU 50 8.37 +/- 0.15 6.406% * 19.2389% (0.65 0.02 0.02) = 5.058% kept HE21 GLN 56 - HG LEU 50 11.89 +/- 1.34 1.073% * 14.4760% (0.49 0.02 0.02) = 0.638% HD21 ASN 88 - HG LEU 50 18.81 +/- 0.74 0.052% * 25.7973% (0.87 0.02 0.02) = 0.055% HN PHE 16 - HG LEU 50 17.53 +/- 0.41 0.076% * 15.6469% (0.53 0.02 0.02) = 0.049% Distance limit 5.10 A violated in 16 structures by 0.20 A, eliminated. Peak unassigned. Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 7.18, residual support = 169.7: HN LEU 50 - HG LEU 50 4.53 +/- 0.02 99.749% * 99.0463% (0.87 7.18 169.65) = 100.000% kept HN VAL 4 - HG LEU 50 14.70 +/- 0.30 0.086% * 0.3155% (0.99 0.02 0.02) = 0.000% HN THR 11 - HG LEU 50 13.46 +/- 0.18 0.145% * 0.1195% (0.38 0.02 0.02) = 0.000% HN ASN 88 - HG LEU 50 19.97 +/- 0.95 0.014% * 0.0491% (0.15 0.02 0.02) = 0.000% HN GLU- 98 - HG LEU 50 23.75 +/- 1.34 0.005% * 0.0794% (0.25 0.02 0.02) = 0.000% HN ASP- 104 - HG LEU 50 34.61 +/- 4.70 0.001% * 0.2854% (0.90 0.02 0.02) = 0.000% HN ASP- 105 - HG LEU 50 36.94 +/- 5.70 0.001% * 0.0491% (0.15 0.02 0.02) = 0.000% HN ARG+ 110 - HG LEU 50 46.82 +/- 9.51 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 6.27, residual support = 11.7: HN ARG+ 78 - HG LEU 50 3.63 +/- 0.12 99.790% * 99.9112% (1.00 6.27 11.73) = 100.000% kept HN THR 62 - HG LEU 50 10.21 +/- 0.31 0.210% * 0.0888% (0.28 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2126 (9.24, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 0.0191, residual support = 6.7: HN HIS 80 - HG LEU 50 6.16 +/- 0.16 75.598% * 37.9967% (0.98 0.02 8.41) = 79.578% kept HN GLY 76 - HG LEU 50 7.74 +/- 0.11 19.217% * 29.6247% (0.76 0.02 0.02) = 15.772% kept HN ASP- 6 - HG LEU 50 9.67 +/- 0.30 5.184% * 32.3786% (0.84 0.02 0.02) = 4.650% Distance limit 5.50 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 8.84, residual support = 109.1: HN PHE 51 - HG LEU 50 2.65 +/- 0.09 100.000% *100.0000% (0.99 8.84 109.15) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 7.21, residual support = 109.1: HN PHE 51 - HB2 LEU 50 4.02 +/- 0.07 100.000% *100.0000% (0.87 7.21 109.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2129 (9.24, 5.22, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 4.25, residual support = 8.41: HN HIS 80 - HA LEU 50 3.79 +/- 0.20 99.360% * 99.2379% (0.97 4.25 8.41) = 99.998% kept HN GLY 76 - HA LEU 50 9.32 +/- 0.08 0.472% * 0.3641% (0.76 0.02 0.02) = 0.002% HN ASP- 6 - HA LEU 50 11.13 +/- 0.26 0.167% * 0.3980% (0.83 0.02 0.02) = 0.001% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2130 (8.37, 0.86, 25.69 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.79, residual support = 169.6: HN LEU 50 - QD1 LEU 50 4.42 +/- 0.03 93.160% * 98.7144% (0.87 6.79 169.65) = 99.994% kept HN VAL 4 - QD1 LEU 68 7.15 +/- 0.23 5.267% * 0.0722% (0.22 0.02 0.02) = 0.004% HN VAL 4 - QD1 LEU 50 11.90 +/- 0.37 0.247% * 0.3322% (0.99 0.02 0.02) = 0.001% HN LEU 50 - QD1 LEU 68 9.49 +/- 0.38 0.975% * 0.0632% (0.19 0.02 0.02) = 0.001% HN THR 11 - QD1 LEU 50 13.15 +/- 0.15 0.134% * 0.1258% (0.38 0.02 0.02) = 0.000% HN THR 11 - QD1 LEU 68 13.69 +/- 0.38 0.107% * 0.0273% (0.08 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 50 17.83 +/- 0.85 0.023% * 0.0517% (0.15 0.02 0.02) = 0.000% HN GLU- 98 - QD1 LEU 50 19.46 +/- 1.15 0.014% * 0.0836% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - QD1 LEU 68 16.37 +/- 1.43 0.042% * 0.0182% (0.05 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 68 24.05 +/- 3.98 0.008% * 0.0653% (0.19 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 50 29.07 +/- 3.68 0.002% * 0.3006% (0.90 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 68 19.11 +/- 0.57 0.014% * 0.0112% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 50 31.11 +/- 4.45 0.001% * 0.0517% (0.15 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 68 26.02 +/- 4.62 0.005% * 0.0112% (0.03 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 50 39.56 +/- 7.58 0.000% * 0.0587% (0.18 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 68 34.26 +/- 7.56 0.002% * 0.0128% (0.04 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2131 (4.82, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.427, support = 5.78, residual support = 74.3: HA GLN 49 - HB2 LEU 50 4.86 +/- 0.06 71.047% * 99.0519% (0.43 5.78 74.32) = 99.960% kept HA ILE 79 - HB2 LEU 50 5.66 +/- 0.18 28.708% * 0.0953% (0.12 0.02 8.00) = 0.039% HA THR 10 - HB2 LEU 50 13.09 +/- 0.16 0.186% * 0.2644% (0.33 0.02 0.02) = 0.001% HA ASN 12 - HB2 LEU 50 15.88 +/- 0.21 0.059% * 0.5884% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 6.26, residual support = 74.3: HA GLN 49 - HB3 LEU 50 4.16 +/- 0.04 99.961% * 99.8702% (0.81 6.26 74.32) = 100.000% kept HA ASN 12 - HB3 LEU 50 15.37 +/- 0.21 0.039% * 0.1298% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2133 (4.89, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.827, support = 0.0191, residual support = 0.0191: HA GLU- 60 - HG LEU 50 8.55 +/- 0.35 80.092% * 60.5393% (0.87 0.02 0.02) = 95.384% kept HA ASP- 54 - HG LEU 50 10.92 +/- 0.18 18.778% * 10.7685% (0.15 0.02 0.02) = 3.978% HA ASP- 83 - HG LEU 50 17.43 +/- 0.12 1.130% * 28.6922% (0.41 0.02 0.02) = 0.638% Distance limit 4.51 A violated in 20 structures by 4.04 A, eliminated. Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 3.0, residual support = 40.1: HA TYR 77 - HG LEU 50 4.13 +/- 0.13 98.298% * 94.8605% (0.57 3.00 40.09) = 99.991% kept HA1 GLY 59 - HG LEU 50 8.83 +/- 0.32 1.108% * 0.5008% (0.45 0.02 12.70) = 0.006% HA GLN 56 - HG LEU 50 9.74 +/- 0.21 0.587% * 0.4592% (0.41 0.02 0.02) = 0.003% HB THR 42 - HG LEU 50 21.15 +/- 0.16 0.006% * 0.8537% (0.76 0.02 0.02) = 0.000% HA SER 103 - HG LEU 50 33.20 +/- 4.28 0.001% * 1.0780% (0.97 0.02 0.02) = 0.000% HA TYR 107 - HG LEU 50 42.20 +/- 7.48 0.000% * 1.0949% (0.98 0.02 0.02) = 0.000% HA MET 102 - HG LEU 50 32.24 +/- 3.46 0.001% * 0.1512% (0.14 0.02 0.02) = 0.000% HA SER 113 - HG LEU 50 53.57 +/-11.97 0.000% * 1.0018% (0.90 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.75, residual support = 40.1: T QB TYR 77 - HG LEU 50 2.17 +/- 0.15 99.880% * 99.0997% (1.00 4.75 40.09) = 100.000% kept HB2 HIS 80 - HG LEU 50 7.58 +/- 0.12 0.059% * 0.2368% (0.57 0.02 8.41) = 0.000% HA ARG+ 74 - HG LEU 50 7.82 +/- 0.31 0.048% * 0.2536% (0.61 0.02 0.02) = 0.000% HD2 ARG+ 74 - HG LEU 50 9.76 +/- 0.72 0.013% * 0.4099% (0.98 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 0.391, residual support = 0.866: T HA VAL 73 - HG LEU 50 3.77 +/- 0.05 99.988% * 98.8417% (0.76 0.39 0.87) = 100.000% kept HB2 ASN 12 - HG LEU 50 17.07 +/- 0.23 0.012% * 1.1583% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.13, residual support = 7.48: HB2 ASP- 52 - HG LEU 50 4.31 +/- 0.13 99.341% * 92.5721% (0.69 1.13 7.48) = 99.992% kept HE2 LYS+ 32 - HG LEU 50 13.77 +/- 0.92 0.104% * 2.2471% (0.95 0.02 0.02) = 0.003% HB2 ASP- 55 - HG LEU 50 11.66 +/- 0.12 0.255% * 0.7332% (0.31 0.02 0.02) = 0.002% HD3 ARG+ 47 - HG LEU 50 14.31 +/- 0.99 0.086% * 1.1563% (0.49 0.02 0.02) = 0.001% HB3 PHE 91 - HG LEU 50 15.94 +/- 0.70 0.040% * 2.2925% (0.97 0.02 0.02) = 0.001% T HG2 MET 26 - HG LEU 50 12.54 +/- 0.61 0.172% * 0.5289% (0.22 0.02 0.02) = 0.001% HB2 TYR 100 - HG LEU 50 29.50 +/- 2.69 0.001% * 0.4701% (0.20 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.89, residual support = 7.53: T QD1 ILE 79 - HG LEU 50 3.23 +/- 0.09 77.091% * 79.0871% (1.00 3.05 8.00) = 93.364% kept T QG2 VAL 73 - HG LEU 50 4.00 +/- 0.16 22.396% * 19.3393% (0.99 0.75 0.87) = 6.633% kept QD1 LEU 57 - HG LEU 50 8.49 +/- 0.47 0.252% * 0.5192% (1.00 0.02 16.59) = 0.002% QG2 THR 10 - HG LEU 50 8.78 +/- 0.25 0.195% * 0.1778% (0.34 0.02 0.02) = 0.001% QG1 VAL 82 - HG LEU 50 11.07 +/- 0.41 0.050% * 0.3574% (0.69 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 50 13.28 +/- 0.29 0.016% * 0.5192% (1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2139 (0.76, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.719, support = 1.21, residual support = 5.37: QD1 LEU 61 - HB3 LEU 50 3.30 +/- 0.47 80.841% * 37.3900% (0.83 0.75 6.92) = 72.330% kept QG2 ILE 48 - HB3 LEU 50 4.35 +/- 0.18 18.744% * 61.6800% (0.43 2.40 1.34) = 27.665% kept QG2 THR 10 - HB3 LEU 50 9.03 +/- 0.27 0.225% * 0.4967% (0.41 0.02 0.02) = 0.003% QD2 LEU 35 - HB3 LEU 50 9.38 +/- 0.44 0.190% * 0.4333% (0.36 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2140 (4.91, 0.86, 25.69 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 0.0197, residual support = 0.0197: HA GLU- 60 - QD1 LEU 50 7.26 +/- 0.36 92.605% * 82.1469% (0.53 0.02 0.02) = 98.294% kept HA GLU- 60 - QD1 LEU 68 11.10 +/- 0.39 7.395% * 17.8531% (0.11 0.02 0.02) = 1.706% Distance limit 5.00 A violated in 20 structures by 2.25 A, eliminated. Peak unassigned. Peak 2141 (1.75, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 51.7: QB ARG+ 78 - HB3 PHE 51 2.64 +/- 0.27 99.970% * 97.3973% (0.98 4.00 51.73) = 100.000% kept QD1 LEU 71 - HB3 PHE 51 12.66 +/- 0.15 0.009% * 0.4870% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 PHE 51 13.24 +/- 0.18 0.007% * 0.4378% (0.88 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 PHE 51 12.52 +/- 0.36 0.010% * 0.2007% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 PHE 51 20.10 +/- 0.29 0.001% * 0.4234% (0.85 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 PHE 51 16.35 +/- 0.28 0.002% * 0.1217% (0.25 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 PHE 51 21.90 +/- 0.62 0.000% * 0.3353% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 PHE 51 20.33 +/- 0.16 0.001% * 0.1087% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 PHE 51 42.49 +/- 8.89 0.000% * 0.4881% (0.98 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.44, 2.71, 43.16 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 2.87, residual support = 64.6: HG2 ARG+ 78 - HB3 PHE 51 4.91 +/- 0.54 59.174% * 17.4978% (0.82 1.70 51.73) = 47.262% kept HB3 LYS+ 58 - HB3 PHE 51 6.59 +/- 0.14 9.681% * 63.9605% (0.98 5.22 76.10) = 28.264% kept HG2 LYS+ 58 - HB3 PHE 51 5.70 +/- 0.83 29.874% * 17.9442% (0.60 2.40 76.10) = 24.469% kept HG12 ILE 79 - HB3 PHE 51 9.66 +/- 0.19 0.983% * 0.0431% (0.17 0.02 17.98) = 0.002% HG13 ILE 9 - HB3 PHE 51 13.18 +/- 0.41 0.154% * 0.2273% (0.91 0.02 0.02) = 0.002% QB ALA 13 - HB3 PHE 51 14.36 +/- 0.28 0.090% * 0.1788% (0.71 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 PHE 51 18.01 +/- 0.15 0.023% * 0.1104% (0.44 0.02 0.02) = 0.000% QB ALA 65 - HB3 PHE 51 18.52 +/- 0.18 0.020% * 0.0380% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2143 (4.33, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 1.5, residual support = 5.53: HA ASP- 55 - HB3 PHE 51 3.79 +/- 0.14 99.772% * 88.5754% (0.56 1.50 5.53) = 99.996% kept HA ASP- 75 - HB3 PHE 51 11.26 +/- 0.10 0.149% * 1.6703% (0.79 0.02 0.02) = 0.003% HA LYS+ 69 - HB3 PHE 51 15.62 +/- 0.16 0.021% * 2.0814% (0.98 0.02 0.02) = 0.000% HA VAL 82 - HB3 PHE 51 14.22 +/- 0.24 0.037% * 0.4128% (0.19 0.02 0.02) = 0.000% HA ASN 29 - HB3 PHE 51 18.99 +/- 0.28 0.006% * 1.9733% (0.93 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 PHE 51 21.26 +/- 0.12 0.003% * 2.0447% (0.96 0.02 0.02) = 0.000% HB2 SER 67 - HB3 PHE 51 19.29 +/- 0.41 0.006% * 0.7116% (0.34 0.02 0.02) = 0.000% HA SER 95 - HB3 PHE 51 21.83 +/- 0.60 0.003% * 1.2652% (0.60 0.02 0.02) = 0.000% HA ALA 65 - HB3 PHE 51 22.01 +/- 0.17 0.003% * 1.2652% (0.60 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.739, support = 0.0194, residual support = 5.38: HA ASP- 55 - HB2 PHE 51 5.49 +/- 0.17 97.112% * 13.2943% (0.76 0.02 5.53) = 97.142% kept HA ASP- 75 - HB2 PHE 51 10.78 +/- 0.11 1.726% * 16.0226% (0.92 0.02 0.02) = 2.081% HA VAL 82 - HB2 PHE 51 12.77 +/- 0.25 0.632% * 6.2311% (0.36 0.02 0.02) = 0.296% HA LYS+ 69 - HB2 PHE 51 14.95 +/- 0.16 0.242% * 14.8897% (0.85 0.02 0.02) = 0.271% HA ASN 29 - HB2 PHE 51 17.33 +/- 0.29 0.100% * 12.6882% (0.73 0.02 0.02) = 0.096% HA LYS+ 66 - HB2 PHE 51 20.07 +/- 0.13 0.041% * 13.8676% (0.79 0.02 0.02) = 0.043% HA SER 95 - HB2 PHE 51 20.48 +/- 0.59 0.037% * 13.8676% (0.79 0.02 0.02) = 0.039% HA ALA 65 - HB2 PHE 51 20.62 +/- 0.19 0.035% * 6.2311% (0.36 0.02 0.02) = 0.017% HB2 SER 67 - HB2 PHE 51 18.22 +/- 0.39 0.074% * 2.9076% (0.17 0.02 0.02) = 0.016% Distance limit 4.77 A violated in 20 structures by 0.72 A, eliminated. Peak unassigned. Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 160.2: O HB3 PHE 51 - HB2 PHE 51 1.75 +/- 0.00 100.000% * 99.2973% (0.85 5.00 160.19) = 100.000% kept HB2 ASP- 93 - HB2 PHE 51 19.48 +/- 1.32 0.000% * 0.4341% (0.93 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 51 22.02 +/- 0.21 0.000% * 0.2686% (0.58 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2146 (3.42, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.502, support = 8.97, residual support = 147.6: T HA LEU 57 - HA PHE 51 2.88 +/- 0.16 100.000% *100.0000% (0.50 8.97 147.57) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2147 (1.42, 5.14, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 7.15, residual support = 76.1: T HG2 LYS+ 58 - HA PHE 51 3.04 +/- 0.81 74.597% * 35.4091% (0.92 5.52 76.10) = 63.603% kept HB3 LYS+ 58 - HA PHE 51 3.97 +/- 0.14 23.576% * 64.1138% (0.92 10.00 76.10) = 36.396% kept HG2 ARG+ 78 - HA PHE 51 6.62 +/- 0.65 1.276% * 0.0233% (0.17 0.02 51.73) = 0.001% QG2 THR 10 - HA PHE 51 7.71 +/- 0.25 0.440% * 0.0209% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA PHE 51 10.16 +/- 0.31 0.085% * 0.0410% (0.29 0.02 0.02) = 0.000% QB ALA 13 - HA PHE 51 15.45 +/- 0.24 0.007% * 0.1192% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA PHE 51 16.00 +/- 0.17 0.005% * 0.1330% (0.95 0.02 0.02) = 0.000% QB ALA 65 - HA PHE 51 16.90 +/- 0.18 0.004% * 0.1065% (0.76 0.02 0.02) = 0.000% HG13 ILE 9 - HA PHE 51 14.25 +/- 0.30 0.011% * 0.0332% (0.24 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 5.14, residual support = 160.2: QD PHE 51 - HA PHE 51 3.02 +/- 0.05 99.971% * 99.4279% (0.58 5.14 160.19) = 100.000% kept QD TYR 5 - HA PHE 51 11.73 +/- 0.20 0.029% * 0.5721% (0.86 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2149 (6.87, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.288, support = 0.49, residual support = 19.8: QE TYR 77 - HA PHE 51 4.16 +/- 0.14 99.197% * 9.6480% (0.24 0.45 19.68) = 92.956% kept HE22 GLN 56 - HA PHE 51 9.37 +/- 0.60 0.803% * 90.3520% (0.95 1.05 20.80) = 7.044% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 5.2, residual support = 43.9: O HN ASP- 52 - HA PHE 51 2.31 +/- 0.03 99.998% * 98.9075% (0.88 5.20 43.89) = 100.000% kept HN ASP- 70 - HA PHE 51 15.56 +/- 0.15 0.001% * 0.3300% (0.76 0.02 0.02) = 0.000% HN ASP- 90 - HA PHE 51 17.37 +/- 2.19 0.001% * 0.3978% (0.92 0.02 0.02) = 0.000% HN ASP- 93 - HA PHE 51 19.48 +/- 0.86 0.000% * 0.0816% (0.19 0.02 0.02) = 0.000% HN THR 111 - HA PHE 51 51.29 +/-10.33 0.000% * 0.2831% (0.66 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2151 (9.49, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 9.08, residual support = 76.1: HN LYS+ 58 - HA PHE 51 2.99 +/- 0.09 99.937% * 99.9376% (0.94 9.08 76.10) = 100.000% kept HN THR 10 - HA PHE 51 10.24 +/- 0.23 0.063% * 0.0624% (0.27 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2152 (9.77, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.729, support = 7.05, residual support = 160.2: O HN PHE 51 - HA PHE 51 2.93 +/- 0.00 100.000% *100.0000% (0.73 7.05 160.19) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2153 (6.71, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 5.14, residual support = 160.2: O T QD PHE 51 - HB2 PHE 51 2.42 +/- 0.07 99.992% * 99.4275% (0.58 5.14 160.19) = 100.000% kept QD TYR 5 - HB2 PHE 51 11.68 +/- 0.15 0.008% * 0.5725% (0.85 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2154 (7.02, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 3.84, residual support = 160.2: T QE PHE 51 - HB2 PHE 51 4.46 +/- 0.02 96.484% * 99.9151% (0.90 3.84 160.19) = 99.997% kept HD2 HIS 80 - HB2 PHE 51 7.79 +/- 0.27 3.516% * 0.0849% (0.15 0.02 19.65) = 0.003% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 2155 (8.25, 2.94, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 5.33, residual support = 43.9: HN ASP- 52 - HB2 PHE 51 4.25 +/- 0.08 92.249% * 98.6847% (0.69 5.33 43.89) = 99.992% kept HN ASP- 55 - HB2 PHE 51 6.44 +/- 0.09 7.688% * 0.0893% (0.17 0.02 5.53) = 0.008% HN ASP- 90 - HB2 PHE 51 16.82 +/- 2.12 0.036% * 0.5054% (0.94 0.02 0.02) = 0.000% HN ASP- 70 - HB2 PHE 51 16.55 +/- 0.12 0.027% * 0.4921% (0.92 0.02 0.02) = 0.000% HN THR 111 - HB2 PHE 51 49.57 +/-10.74 0.000% * 0.2286% (0.43 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2156 (8.80, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.948, support = 4.53, residual support = 51.7: HN ARG+ 78 - HB2 PHE 51 3.12 +/- 0.13 99.977% * 99.8771% (0.95 4.53 51.73) = 100.000% kept HN THR 62 - HB2 PHE 51 12.74 +/- 0.34 0.023% * 0.1229% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.19, residual support = 160.2: O HN PHE 51 - HB2 PHE 51 2.38 +/- 0.03 100.000% *100.0000% (0.73 7.19 160.19) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2158 (6.71, 2.71, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 5.14, residual support = 160.2: O T QD PHE 51 - HB3 PHE 51 2.39 +/- 0.05 99.995% * 99.4279% (0.60 5.14 160.19) = 100.000% kept QD TYR 5 - HB3 PHE 51 12.42 +/- 0.17 0.005% * 0.5721% (0.88 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2159 (8.25, 2.71, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 5.2, residual support = 43.9: HN ASP- 52 - HB3 PHE 51 3.07 +/- 0.11 93.339% * 98.6509% (0.71 5.20 43.89) = 99.993% kept HN ASP- 55 - HB3 PHE 51 4.77 +/- 0.09 6.654% * 0.0916% (0.17 0.02 5.53) = 0.007% HN ASP- 90 - HB3 PHE 51 17.84 +/- 2.17 0.003% * 0.5184% (0.97 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 51 17.42 +/- 0.12 0.003% * 0.5047% (0.95 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 51 50.99 +/-10.92 0.000% * 0.2345% (0.44 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 7.05, residual support = 160.2: O HN PHE 51 - HB3 PHE 51 3.49 +/- 0.06 100.000% *100.0000% (0.95 7.05 160.19) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2164 (7.85, 3.76, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.351, support = 3.11, residual support = 16.5: O HN GLY 53 - HA2 GLY 53 2.27 +/- 0.01 58.793% * 86.6412% (0.38 2.91 15.40) = 91.773% kept O HN GLY 40 - HA2 GLY 40 2.44 +/- 0.27 41.207% * 11.0821% (0.03 5.37 28.17) = 8.227% kept HN VAL 97 - HA2 GLY 40 21.25 +/- 1.56 0.000% * 0.3020% (0.19 0.02 0.02) = 0.000% HN VAL 97 - HA2 GLY 53 29.28 +/- 1.38 0.000% * 1.1220% (0.72 0.02 0.02) = 0.000% HN GLY 53 - HA2 GLY 40 26.90 +/- 0.74 0.000% * 0.1603% (0.10 0.02 0.02) = 0.000% HN GLY 40 - HA2 GLY 53 26.78 +/- 0.78 0.000% * 0.1532% (0.10 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 53 70.29 +/-17.61 0.000% * 0.4249% (0.27 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 54.98 +/-12.77 0.000% * 0.1144% (0.07 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2165 (8.30, 3.76, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.274, support = 3.52, residual support = 32.3: HN ASP- 55 - HA2 GLY 53 5.03 +/- 0.05 22.303% * 65.8923% (0.41 3.25 17.36) = 54.807% kept HN VAL 39 - HA2 GLY 40 4.68 +/- 0.16 36.440% * 20.9848% (0.08 5.29 78.68) = 28.518% kept HN GLN 56 - HA2 GLY 53 4.61 +/- 0.56 41.206% * 10.8500% (0.16 1.36 2.22) = 16.674% kept HN SER 103 - HA2 GLY 40 21.87 +/- 6.42 0.020% * 0.1325% (0.13 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 40 21.53 +/- 5.44 0.013% * 0.1890% (0.19 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 53 19.95 +/- 0.53 0.006% * 0.2444% (0.25 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 40 18.86 +/- 0.45 0.008% * 0.0658% (0.07 0.02 0.02) = 0.000% HN VAL 39 - HA2 GLY 53 24.54 +/- 0.74 0.002% * 0.2946% (0.30 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 40 26.28 +/- 0.39 0.001% * 0.1092% (0.11 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 53 38.97 +/- 3.42 0.000% * 0.7023% (0.71 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 40 25.95 +/- 0.34 0.001% * 0.0429% (0.04 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 53 41.10 +/- 3.81 0.000% * 0.4922% (0.50 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2166 (7.84, 4.01, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 2.91, residual support = 15.4: O HN GLY 53 - HA1 GLY 53 2.70 +/- 0.07 100.000% * 99.1401% (0.59 2.91 15.40) = 100.000% kept HN VAL 97 - HA1 GLY 53 29.04 +/- 1.23 0.000% * 0.7109% (0.61 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 53 70.50 +/-17.52 0.000% * 0.1491% (0.13 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2168 (4.85, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 2.63, residual support = 38.7: O HA ASP- 54 - HB3 ASP- 54 2.66 +/- 0.09 99.995% * 97.6823% (0.17 2.63 38.73) = 100.000% kept HA ILE 79 - HB3 ASP- 54 15.09 +/- 0.26 0.003% * 0.8022% (0.19 0.02 0.02) = 0.000% HA THR 10 - HB3 ASP- 54 18.26 +/- 0.41 0.001% * 0.6974% (0.16 0.02 0.02) = 0.000% HA ASN 12 - HB3 ASP- 54 20.99 +/- 0.79 0.000% * 0.3305% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 26.72 +/- 0.57 0.000% * 0.4876% (0.11 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2169 (4.85, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 2.31, residual support = 38.7: O HA ASP- 54 - HB2 ASP- 54 3.00 +/- 0.14 99.989% * 96.6476% (0.15 2.31 38.73) = 100.000% kept HA ILE 79 - HB2 ASP- 54 14.98 +/- 0.34 0.007% * 1.0331% (0.18 0.02 0.02) = 0.000% HA THR 10 - HB2 ASP- 54 17.79 +/- 0.49 0.002% * 1.1418% (0.20 0.02 0.02) = 0.000% HA ASN 12 - HB2 ASP- 54 20.11 +/- 0.85 0.001% * 0.7452% (0.13 0.02 0.02) = 0.000% HA ASP- 83 - HB2 ASP- 54 26.10 +/- 0.65 0.000% * 0.4323% (0.08 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2170 (8.07, 2.88, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.185, support = 3.61, residual support = 38.7: O HN ASP- 54 - HB2 ASP- 54 3.81 +/- 0.12 99.992% * 98.0674% (0.18 3.61 38.73) = 100.000% kept HN LEU 71 - HB2 ASP- 54 20.12 +/- 0.26 0.005% * 0.2275% (0.08 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 54 26.50 +/- 0.16 0.001% * 0.6007% (0.20 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 54 25.10 +/- 1.26 0.001% * 0.3921% (0.13 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 54 24.81 +/- 0.35 0.001% * 0.3431% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 54 64.13 +/-14.40 0.000% * 0.2492% (0.08 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 54 50.20 +/- 6.71 0.000% * 0.1199% (0.04 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 4.22, residual support = 38.7: O HN ASP- 54 - HB3 ASP- 54 3.30 +/- 0.06 99.996% * 98.3420% (0.17 4.22 38.73) = 100.000% kept HN LEU 71 - HB3 ASP- 54 19.57 +/- 0.30 0.002% * 0.1952% (0.07 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 26.30 +/- 0.20 0.000% * 0.5154% (0.18 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 24.86 +/- 0.28 0.001% * 0.2944% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 25.88 +/- 1.39 0.000% * 0.3364% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 63.92 +/-14.57 0.000% * 0.2138% (0.08 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 50.13 +/- 6.75 0.000% * 0.1029% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 54 7.05 +/- 0.39 99.767% * 25.8306% (0.17 0.02 0.02) = 99.805% kept HN ASP- 70 - HB3 ASP- 54 20.96 +/- 0.31 0.154% * 22.4062% (0.15 0.02 0.02) = 0.134% HN ASP- 90 - HB3 ASP- 54 25.52 +/- 2.69 0.053% * 27.0045% (0.18 0.02 0.02) = 0.056% HN ASP- 93 - HB3 ASP- 54 28.23 +/- 1.47 0.025% * 5.5376% (0.04 0.02 0.02) = 0.005% HN THR 111 - HB3 ASP- 54 58.13 +/-11.46 0.001% * 19.2210% (0.13 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 20 structures by 2.76 A, eliminated. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.29, residual support = 26.9: O T HB3 ASP- 55 - HB2 ASP- 55 1.75 +/- 0.00 100.000% *100.0000% (0.93 2.29 26.92) = 100.000% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2174 (2.96, 2.40, 40.57 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 2.29, residual support = 26.9: O T HB2 ASP- 55 - HB3 ASP- 55 1.75 +/- 0.00 99.988% * 96.3334% (0.93 2.29 26.92) = 100.000% kept HB2 PHE 51 - HB3 ASP- 55 8.18 +/- 0.26 0.010% * 0.6499% (0.71 0.02 5.53) = 0.000% HE3 LYS+ 58 - HB3 ASP- 55 10.84 +/- 0.87 0.002% * 0.4474% (0.49 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 ASP- 55 21.05 +/- 0.69 0.000% * 0.4474% (0.49 0.02 0.02) = 0.000% T HG2 MET 26 - HB3 ASP- 55 23.84 +/- 0.59 0.000% * 0.8044% (0.88 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 ASP- 55 22.89 +/- 0.82 0.000% * 0.1893% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 55 28.78 +/- 0.56 0.000% * 0.4474% (0.49 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 ASP- 55 51.16 +/- 9.04 0.000% * 0.6809% (0.75 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2175 (8.25, 2.40, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 55 6.35 +/- 0.07 99.856% * 24.6383% (0.75 0.02 0.02) = 99.825% kept HN ASP- 90 - HB3 ASP- 55 21.36 +/- 2.29 0.096% * 30.7695% (0.94 0.02 0.02) = 0.120% HN ASP- 70 - HB3 ASP- 55 22.72 +/- 0.19 0.048% * 28.4038% (0.86 0.02 0.02) = 0.055% HN THR 111 - HB3 ASP- 55 56.25 +/-11.49 0.001% * 16.1885% (0.49 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 3.38, residual support = 26.9: O HN ASP- 55 - HA ASP- 55 2.19 +/- 0.01 97.421% * 94.4180% (0.45 3.38 26.92) = 99.987% kept HN ASP- 52 - HA ASP- 55 4.06 +/- 0.06 2.406% * 0.4675% (0.37 0.02 0.02) = 0.012% HN ASP- 70 - HA LYS+ 66 6.33 +/- 0.09 0.169% * 0.4509% (0.36 0.02 5.00) = 0.001% HN ASP- 70 - HA ASN 29 13.59 +/- 0.26 0.002% * 0.2753% (0.22 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 55 20.39 +/- 2.17 0.000% * 0.9519% (0.76 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 55 20.23 +/- 0.12 0.000% * 1.1783% (0.94 0.02 0.02) = 0.000% HN ASP- 90 - HA ASN 29 16.56 +/- 1.14 0.001% * 0.2224% (0.18 0.02 0.02) = 0.000% HN SER 103 - HA ASN 29 19.52 +/- 2.97 0.000% * 0.0993% (0.08 0.02 0.02) = 0.000% HN ASP- 52 - HA LYS+ 66 20.76 +/- 0.16 0.000% * 0.1789% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - HA LYS+ 66 23.89 +/- 1.21 0.000% * 0.3643% (0.29 0.02 0.02) = 0.000% HN ASP- 52 - HA ASN 29 20.02 +/- 0.27 0.000% * 0.1092% (0.09 0.02 0.02) = 0.000% HN ASP- 55 - HA LYS+ 66 24.11 +/- 0.20 0.000% * 0.2137% (0.17 0.02 0.02) = 0.000% HN SER 103 - HA LYS+ 66 25.19 +/- 3.02 0.000% * 0.1626% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HA ASN 29 23.27 +/- 0.26 0.000% * 0.1305% (0.10 0.02 0.02) = 0.000% HN SER 103 - HA ASP- 55 39.88 +/- 4.51 0.000% * 0.4249% (0.34 0.02 0.02) = 0.000% HN THR 111 - HA ASN 29 39.32 +/- 6.49 0.000% * 0.0510% (0.04 0.02 0.02) = 0.000% HN THR 111 - HA LYS+ 66 44.15 +/- 7.56 0.000% * 0.0835% (0.07 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 55 53.91 +/-11.41 0.000% * 0.2181% (0.17 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2177 (9.24, 4.32, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 0.0184, residual support = 0.0184: HN HIS 80 - HA ASP- 55 10.56 +/- 0.36 45.122% * 21.7325% (1.00 0.02 0.02) = 56.942% kept HN GLY 76 - HA ASP- 55 11.68 +/- 0.22 24.528% * 19.5338% (0.90 0.02 0.02) = 27.821% kept HN ASP- 6 - HA ASP- 55 14.78 +/- 0.24 5.969% * 20.6038% (0.94 0.02 0.02) = 7.142% kept HN HIS 80 - HA ASN 29 12.67 +/- 0.25 15.125% * 5.0771% (0.23 0.02 0.02) = 4.459% HN HIS 80 - HA LYS+ 66 17.47 +/- 0.17 2.191% * 8.3164% (0.38 0.02 0.02) = 1.058% HN ASP- 6 - HA LYS+ 66 17.46 +/- 0.15 2.187% * 7.8845% (0.36 0.02 0.02) = 1.001% HN GLY 76 - HA LYS+ 66 18.56 +/- 0.30 1.523% * 7.4750% (0.34 0.02 0.02) = 0.661% HN ASP- 6 - HA ASN 29 17.92 +/- 0.20 1.876% * 4.8135% (0.22 0.02 0.02) = 0.524% HN GLY 76 - HA ASN 29 18.65 +/- 0.31 1.478% * 4.5635% (0.21 0.02 0.02) = 0.392% Distance limit 3.74 A violated in 20 structures by 5.93 A, eliminated. Peak unassigned. Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 3.71, residual support = 26.9: O HN ASP- 55 - HB2 ASP- 55 3.23 +/- 0.06 98.372% * 96.9635% (0.42 3.71 26.92) = 99.993% kept HN ASP- 52 - HB2 ASP- 55 6.41 +/- 0.07 1.626% * 0.4380% (0.35 0.02 0.02) = 0.007% HN ASP- 90 - HB2 ASP- 55 22.42 +/- 2.18 0.001% * 0.8919% (0.71 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 55 22.55 +/- 0.16 0.001% * 1.1040% (0.88 0.02 0.02) = 0.000% HN SER 103 - HB2 ASP- 55 42.46 +/- 4.58 0.000% * 0.3981% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 55 55.96 +/-11.80 0.000% * 0.2044% (0.16 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 5.98, residual support = 218.0: O T HB2 GLN 56 - HA GLN 56 2.50 +/- 0.07 83.105% * 98.8062% (0.82 5.99 218.01) = 99.985% kept O T HG3 GLN 56 - HA GLN 56 3.28 +/- 0.15 16.868% * 0.0750% (0.19 0.02 218.01) = 0.015% HG3 GLN 49 - HA GLN 56 9.78 +/- 0.71 0.026% * 0.0840% (0.21 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 56 19.24 +/- 0.20 0.000% * 0.3338% (0.83 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 56 21.62 +/- 0.70 0.000% * 0.3338% (0.83 0.02 0.02) = 0.000% HB VAL 43 - HA GLN 56 24.40 +/- 0.88 0.000% * 0.2697% (0.67 0.02 0.02) = 0.000% HB2 LEU 28 - HA GLN 56 19.76 +/- 0.29 0.000% * 0.0520% (0.13 0.02 0.02) = 0.000% QG MET 96 - HA GLN 56 25.86 +/- 1.00 0.000% * 0.0456% (0.11 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2180 (1.91, 4.40, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 6.95, residual support = 218.0: O T HB3 GLN 56 - HA GLN 56 3.03 +/- 0.06 99.977% * 98.5139% (0.72 6.95 218.01) = 100.000% kept QB GLU- 89 - HA GLN 56 13.97 +/- 1.54 0.014% * 0.0647% (0.17 0.02 0.02) = 0.000% QB GLU- 94 - HA GLN 56 20.27 +/- 1.50 0.001% * 0.3242% (0.83 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 56 16.69 +/- 0.35 0.004% * 0.0573% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLN 56 22.43 +/- 0.41 0.001% * 0.3263% (0.83 0.02 0.02) = 0.000% HB3 GLU- 19 - HA GLN 56 20.17 +/- 0.95 0.001% * 0.1345% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 33 - HA GLN 56 24.95 +/- 0.36 0.000% * 0.2933% (0.75 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLN 56 22.06 +/- 0.57 0.001% * 0.1345% (0.34 0.02 0.02) = 0.000% HB VAL 39 - HA GLN 56 21.22 +/- 1.17 0.001% * 0.0505% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HA GLN 56 32.95 +/- 3.16 0.000% * 0.1009% (0.26 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2181 (8.30, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.79, residual support = 218.0: O HN GLN 56 - HA GLN 56 2.91 +/- 0.01 96.218% * 97.7117% (0.31 6.79 218.01) = 99.988% kept HN ASP- 55 - HA GLN 56 5.00 +/- 0.09 3.780% * 0.2876% (0.31 0.02 14.19) = 0.012% HN LEU 28 - HA GLN 56 20.57 +/- 0.31 0.001% * 0.4032% (0.44 0.02 0.02) = 0.000% HN VAL 39 - HA GLN 56 22.19 +/- 0.67 0.001% * 0.4648% (0.51 0.02 0.02) = 0.000% HN MET 102 - HA GLN 56 38.06 +/- 3.69 0.000% * 0.7596% (0.83 0.02 0.02) = 0.000% HN SER 103 - HA GLN 56 40.12 +/- 4.40 0.000% * 0.3730% (0.41 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2182 (8.59, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 8.12, residual support = 65.2: O HN LEU 57 - HA GLN 56 2.36 +/- 0.09 99.996% * 99.3163% (0.67 8.12 65.20) = 100.000% kept HN LEU 61 - HA GLN 56 13.52 +/- 0.29 0.003% * 0.1486% (0.41 0.02 0.02) = 0.000% HN GLU- 19 - HA GLN 56 19.81 +/- 0.37 0.000% * 0.2888% (0.79 0.02 0.02) = 0.000% HN VAL 82 - HA GLN 56 16.74 +/- 0.58 0.001% * 0.0680% (0.19 0.02 0.02) = 0.000% HN GLU- 94 - HA GLN 56 21.95 +/- 0.47 0.000% * 0.0413% (0.11 0.02 0.02) = 0.000% HN MET 1 - HA GLN 56 30.96 +/- 1.40 0.000% * 0.1369% (0.37 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2183 (8.30, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.344, support = 5.15, residual support = 218.0: O HN GLN 56 - HB2 GLN 56 3.69 +/- 0.03 94.527% * 97.0012% (0.34 5.15 218.01) = 99.977% kept HN ASP- 55 - HB2 GLN 56 5.95 +/- 0.16 5.468% * 0.3769% (0.34 0.02 14.19) = 0.022% HN LEU 28 - HB2 GLN 56 20.11 +/- 0.56 0.004% * 0.5284% (0.48 0.02 0.02) = 0.000% HN VAL 39 - HB2 GLN 56 23.41 +/- 0.48 0.001% * 0.6092% (0.56 0.02 0.02) = 0.000% HN MET 102 - HB2 GLN 56 38.11 +/- 3.53 0.000% * 0.9955% (0.91 0.02 0.02) = 0.000% HN SER 103 - HB2 GLN 56 40.31 +/- 4.18 0.000% * 0.4889% (0.45 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 5.98, residual support = 65.2: HN LEU 57 - HB2 GLN 56 2.88 +/- 0.26 99.985% * 99.0741% (0.73 5.98 65.20) = 100.000% kept HN LEU 61 - HB2 GLN 56 13.21 +/- 0.33 0.012% * 0.2013% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB2 GLN 56 21.20 +/- 0.33 0.001% * 0.3912% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLN 56 17.77 +/- 0.47 0.002% * 0.0921% (0.20 0.02 0.02) = 0.000% HN GLU- 94 - HB2 GLN 56 21.55 +/- 0.50 0.001% * 0.0560% (0.12 0.02 0.02) = 0.000% HN MET 1 - HB2 GLN 56 30.31 +/- 1.73 0.000% * 0.1854% (0.41 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2185 (8.31, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.665, support = 6.34, residual support = 218.0: O HN GLN 56 - HB3 GLN 56 2.56 +/- 0.06 97.108% * 98.4445% (0.66 6.34 218.01) = 99.998% kept HN ASP- 55 - HB3 GLN 56 4.63 +/- 0.27 2.891% * 0.0579% (0.12 0.02 14.19) = 0.002% HN LEU 28 - HB3 GLN 56 19.65 +/- 0.47 0.000% * 0.3711% (0.79 0.02 0.02) = 0.000% HN VAL 39 - HB3 GLN 56 23.10 +/- 0.40 0.000% * 0.3949% (0.85 0.02 0.02) = 0.000% HN ASP- 83 - HB3 GLN 56 21.15 +/- 0.48 0.000% * 0.1067% (0.23 0.02 0.02) = 0.000% HN MET 102 - HB3 GLN 56 37.99 +/- 3.49 0.000% * 0.3269% (0.70 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLN 56 36.57 +/- 2.78 0.000% * 0.1067% (0.23 0.02 0.02) = 0.000% HN SER 103 - HB3 GLN 56 40.14 +/- 4.09 0.000% * 0.0847% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HB3 GLN 56 57.93 +/-11.68 0.000% * 0.1067% (0.23 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2186 (8.59, 1.92, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 6.82, residual support = 65.2: HN LEU 57 - HB3 GLN 56 3.93 +/- 0.30 99.906% * 99.1865% (0.73 6.82 65.20) = 100.000% kept HN LEU 61 - HB3 GLN 56 13.30 +/- 0.36 0.071% * 0.1769% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB3 GLN 56 20.18 +/- 0.45 0.006% * 0.3437% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB3 GLN 56 17.85 +/- 0.41 0.012% * 0.0809% (0.20 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLN 56 21.89 +/- 0.56 0.004% * 0.0492% (0.12 0.02 0.02) = 0.000% HN MET 1 - HB3 GLN 56 28.86 +/- 1.65 0.001% * 0.1629% (0.41 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 3.95, residual support = 218.0: O HE22 GLN 56 - HG2 GLN 56 3.82 +/- 0.25 96.652% * 99.8275% (0.89 3.95 218.01) = 99.997% kept QE TYR 77 - HG2 GLN 56 8.20 +/- 1.05 2.536% * 0.0808% (0.14 0.02 0.02) = 0.002% HN GLY 59 - HG2 GLN 56 9.23 +/- 0.78 0.812% * 0.0917% (0.16 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2188 (7.58, 2.31, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.75, residual support = 218.0: O HE21 GLN 56 - HG2 GLN 56 2.90 +/- 0.52 99.970% * 99.4513% (0.74 5.75 218.01) = 100.000% kept HN TYR 77 - HG2 GLN 56 13.13 +/- 0.84 0.023% * 0.1937% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HG2 GLN 56 15.95 +/- 1.05 0.007% * 0.2794% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HG2 GLN 56 22.84 +/- 0.62 0.001% * 0.0756% (0.16 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2189 (8.30, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.36, residual support = 200.2: HN GLN 56 - HG2 GLN 56 3.63 +/- 0.11 89.513% * 54.3925% (0.35 6.47 218.01) = 91.267% kept HN ASP- 55 - HG2 GLN 56 5.23 +/- 0.24 10.484% * 44.4376% (0.35 5.28 14.19) = 8.733% kept HN LEU 28 - HG2 GLN 56 22.07 +/- 1.06 0.002% * 0.2358% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG2 GLN 56 24.31 +/- 0.64 0.001% * 0.2718% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG2 GLN 56 39.91 +/- 3.99 0.000% * 0.4442% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG2 GLN 56 42.01 +/- 4.64 0.000% * 0.2181% (0.45 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 7.54, residual support = 65.2: HN LEU 57 - HG2 GLN 56 4.19 +/- 0.27 99.946% * 98.9969% (0.41 7.54 65.20) = 100.000% kept HN LEU 61 - HG2 GLN 56 15.24 +/- 0.84 0.044% * 0.1159% (0.18 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLN 56 21.33 +/- 0.39 0.006% * 0.5650% (0.89 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLN 56 23.65 +/- 0.88 0.003% * 0.2197% (0.35 0.02 0.02) = 0.000% HN MET 1 - HG2 GLN 56 31.34 +/- 1.63 0.001% * 0.1025% (0.16 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.33, residual support = 218.0: O HE21 GLN 56 - HG3 GLN 56 2.58 +/- 0.42 99.978% * 99.4077% (0.74 5.33 218.01) = 100.000% kept HN TYR 77 - HG3 GLN 56 11.84 +/- 0.81 0.017% * 0.2090% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HG3 GLN 56 14.48 +/- 1.02 0.005% * 0.3016% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HG3 GLN 56 21.91 +/- 0.61 0.000% * 0.0817% (0.16 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2192 (6.87, 2.09, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 3.32, residual support = 218.0: O HE22 GLN 56 - HG3 GLN 56 3.66 +/- 0.20 95.496% * 99.7945% (0.89 3.32 218.01) = 99.995% kept QE TYR 77 - HG3 GLN 56 7.20 +/- 0.97 4.161% * 0.0962% (0.14 0.02 0.02) = 0.004% HN GLY 59 - HG3 GLN 56 9.59 +/- 0.61 0.343% * 0.1092% (0.16 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2193 (8.30, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.22, residual support = 198.0: HN GLN 56 - HG3 GLN 56 2.87 +/- 0.33 88.280% * 54.3022% (0.35 6.33 218.01) = 90.188% kept HN ASP- 55 - HG3 GLN 56 4.10 +/- 0.21 11.719% * 44.5041% (0.35 5.19 14.19) = 9.812% kept HN LEU 28 - HG3 GLN 56 21.61 +/- 0.93 0.001% * 0.2406% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG3 GLN 56 24.30 +/- 0.63 0.000% * 0.2774% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG3 GLN 56 39.85 +/- 3.94 0.000% * 0.4532% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG3 GLN 56 41.93 +/- 4.52 0.000% * 0.2226% (0.45 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 0.02, residual support = 65.1: HN LEU 57 - HG3 GLN 56 5.11 +/- 0.18 99.791% * 26.3422% (0.74 0.02 65.20) = 99.875% kept HN LEU 61 - HG3 GLN 56 15.32 +/- 0.70 0.139% * 16.0129% (0.45 0.02 0.02) = 0.085% HN GLU- 19 - HG3 GLN 56 20.68 +/- 0.41 0.023% * 31.1196% (0.87 0.02 0.02) = 0.027% HN VAL 82 - HG3 GLN 56 19.26 +/- 0.66 0.035% * 7.3241% (0.21 0.02 0.02) = 0.010% HN GLU- 94 - HG3 GLN 56 23.93 +/- 0.76 0.010% * 4.4522% (0.13 0.02 0.02) = 0.002% HN MET 1 - HG3 GLN 56 29.87 +/- 1.57 0.003% * 14.7490% (0.41 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 13 structures by 0.12 A, eliminated. Peak unassigned. Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 10.0, residual support = 147.6: T QD PHE 51 - HA LEU 57 3.01 +/- 0.13 99.990% * 99.8074% (0.67 10.00 147.57) = 100.000% kept QD TYR 5 - HA LEU 57 13.96 +/- 0.22 0.010% * 0.1926% (0.65 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2196 (6.90, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 7.46, residual support = 143.5: HN GLY 59 - HA LEU 57 3.57 +/- 0.06 99.991% * 99.8899% (0.69 7.46 143.47) = 100.000% kept HD22 ASN 88 - HA LEU 57 17.28 +/- 1.27 0.009% * 0.1101% (0.28 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2197 (8.59, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.308, support = 8.19, residual support = 320.0: O HN LEU 57 - HA LEU 57 2.88 +/- 0.01 99.904% * 99.0754% (0.31 8.19 320.05) = 100.000% kept HN LEU 61 - HA LEU 57 9.28 +/- 0.31 0.092% * 0.1068% (0.14 0.02 0.02) = 0.000% HN GLU- 19 - HA LEU 57 18.05 +/- 0.28 0.002% * 0.5208% (0.66 0.02 0.02) = 0.000% HN GLU- 94 - HA LEU 57 17.80 +/- 0.50 0.002% * 0.2025% (0.26 0.02 0.02) = 0.000% HN MET 1 - HA LEU 57 29.20 +/- 1.47 0.000% * 0.0945% (0.12 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2198 (9.48, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 10.0, residual support = 192.4: O HN LYS+ 58 - HA LEU 57 2.21 +/- 0.01 99.994% * 99.8559% (0.62 10.00 192.43) = 100.000% kept HN THR 10 - HA LEU 57 11.25 +/- 0.35 0.006% * 0.1441% (0.44 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2199 (4.39, 1.57, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.523, support = 7.46, residual support = 119.2: HA GLN 56 - HB2 LEU 57 4.56 +/- 0.12 61.563% * 30.9385% (0.49 6.84 65.20) = 55.128% kept T HA LYS+ 58 - HB2 LEU 57 5.20 +/- 0.06 28.185% * 47.3109% (0.58 8.74 192.43) = 38.595% kept HA1 GLY 59 - HB2 LEU 57 6.18 +/- 0.19 10.228% * 21.2002% (0.46 5.02 143.47) = 6.276% kept HA ASP- 70 - HB2 LEU 57 18.83 +/- 0.36 0.013% * 0.1488% (0.80 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LEU 57 22.94 +/- 0.35 0.004% * 0.1488% (0.80 0.02 0.02) = 0.000% HA VAL 4 - HB2 LEU 57 22.73 +/- 0.32 0.004% * 0.0560% (0.30 0.02 0.02) = 0.000% HB THR 42 - HB2 LEU 57 23.79 +/- 0.70 0.003% * 0.0415% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LEU 57 52.53 +/- 9.14 0.000% * 0.1293% (0.70 0.02 0.02) = 0.000% HA SER 113 - HB2 LEU 57 58.87 +/-11.67 0.000% * 0.0261% (0.14 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 8.68, residual support = 320.0: O HN LEU 57 - HB2 LEU 57 2.29 +/- 0.06 99.985% * 99.3602% (0.64 8.68 320.05) = 100.000% kept HN LEU 61 - HB2 LEU 57 10.38 +/- 0.52 0.013% * 0.1391% (0.39 0.02 0.02) = 0.000% HN VAL 82 - HB2 LEU 57 14.14 +/- 0.57 0.002% * 0.0636% (0.18 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 57 20.66 +/- 0.33 0.000% * 0.2703% (0.76 0.02 0.02) = 0.000% HN GLU- 94 - HB2 LEU 57 18.14 +/- 0.57 0.000% * 0.0387% (0.11 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 57 31.93 +/- 1.51 0.000% * 0.1281% (0.36 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2201 (7.00, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 3.75, residual support = 147.6: T QE PHE 51 - HB2 LEU 57 3.65 +/- 0.13 99.524% * 99.5229% (0.61 3.75 147.57) = 99.998% kept HD2 HIS 80 - HB2 LEU 57 9.16 +/- 0.61 0.476% * 0.4771% (0.55 0.02 0.02) = 0.002% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 2202 (9.48, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 9.58, residual support = 192.4: HN LYS+ 58 - HB2 LEU 57 4.31 +/- 0.04 99.891% * 99.8497% (0.72 9.58 192.43) = 100.000% kept HN THR 10 - HB2 LEU 57 13.48 +/- 0.45 0.109% * 0.1503% (0.52 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2203 (4.40, 1.16, 41.54 ppm): 11 chemical-shift based assignments, quality = 0.814, support = 6.48, residual support = 83.1: HA GLN 56 - HB3 LEU 57 4.55 +/- 0.09 77.371% * 42.0163% (0.87 6.19 65.20) = 83.819% kept HA LYS+ 58 - HB3 LEU 57 5.94 +/- 0.06 15.848% * 26.3979% (0.35 9.57 192.43) = 10.787% kept HA1 GLY 59 - HB3 LEU 57 6.85 +/- 0.09 6.749% * 30.9930% (0.85 4.70 143.47) = 5.394% kept HA ASP- 70 - HB3 LEU 57 19.13 +/- 0.24 0.014% * 0.1275% (0.82 0.02 0.02) = 0.000% HA ASP- 30 - HB3 LEU 57 22.15 +/- 0.39 0.006% * 0.1177% (0.76 0.02 0.02) = 0.000% T HB THR 42 - HB3 LEU 57 22.87 +/- 0.69 0.005% * 0.0891% (0.57 0.02 0.02) = 0.000% HA VAL 4 - HB3 LEU 57 22.06 +/- 0.25 0.006% * 0.0199% (0.13 0.02 0.02) = 0.000% HA SER 103 - HB3 LEU 57 37.17 +/- 4.59 0.000% * 0.0501% (0.32 0.02 0.02) = 0.000% HA TYR 107 - HB3 LEU 57 46.40 +/- 7.65 0.000% * 0.0454% (0.29 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LEU 57 51.51 +/- 9.46 0.000% * 0.0773% (0.50 0.02 0.02) = 0.000% HA SER 113 - HB3 LEU 57 57.83 +/-11.97 0.000% * 0.0659% (0.42 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 6.6, residual support = 143.5: HN GLY 59 - HB3 LEU 57 4.45 +/- 0.05 99.952% * 99.8755% (0.94 6.60 143.47) = 100.000% kept HD22 ASN 88 - HB3 LEU 57 16.36 +/- 1.36 0.048% * 0.1245% (0.39 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.354, support = 5.62, residual support = 147.6: T QE PHE 51 - HB3 LEU 57 2.23 +/- 0.20 99.921% * 99.0788% (0.35 5.62 147.57) = 99.999% kept HD2 HIS 80 - HB3 LEU 57 7.89 +/- 0.60 0.079% * 0.9212% (0.93 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2206 (8.60, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 8.29, residual support = 320.0: O HN LEU 57 - HB3 LEU 57 2.77 +/- 0.09 99.947% * 99.3115% (0.94 8.29 320.05) = 100.000% kept HN LEU 61 - HB3 LEU 57 10.17 +/- 0.42 0.042% * 0.2077% (0.82 0.02 0.02) = 0.000% HN VAL 82 - HB3 LEU 57 12.92 +/- 0.57 0.010% * 0.1356% (0.53 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 57 19.09 +/- 0.37 0.001% * 0.1452% (0.57 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 57 31.48 +/- 1.48 0.000% * 0.2000% (0.79 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2207 (9.48, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 9.4, residual support = 192.4: HN LYS+ 58 - HB3 LEU 57 4.16 +/- 0.09 99.811% * 99.8467% (0.85 9.40 192.43) = 100.000% kept HN THR 10 - HB3 LEU 57 11.89 +/- 0.51 0.189% * 0.1533% (0.61 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 2208 (3.67, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 5.58, residual support = 143.5: T HA2 GLY 59 - HG LEU 57 2.84 +/- 0.45 99.993% * 99.1423% (0.12 5.58 143.47) = 100.000% kept T HA2 GLY 59 - HG3 ARG+ 74 16.45 +/- 0.71 0.004% * 0.3546% (0.12 0.02 0.02) = 0.000% T HA VAL 43 - HG LEU 57 18.40 +/- 0.51 0.002% * 0.2518% (0.09 0.02 0.02) = 0.000% T HA VAL 43 - HG3 ARG+ 74 22.91 +/- 0.42 0.001% * 0.2513% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2209 (4.38, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.146, support = 8.9, residual support = 182.4: HA LYS+ 58 - HG LEU 57 4.53 +/- 0.50 32.449% * 86.7373% (0.17 9.85 192.43) = 79.573% kept T HA1 GLY 59 - HG LEU 57 4.06 +/- 0.45 62.178% * 11.6140% (0.04 5.18 143.47) = 20.416% kept HA GLN 56 - HG LEU 57 6.59 +/- 0.07 3.922% * 0.0500% (0.05 0.02 65.20) = 0.006% HA ASP- 70 - HG3 ARG+ 74 9.16 +/- 0.60 0.695% * 0.1436% (0.14 0.02 0.02) = 0.003% HA VAL 4 - HG3 ARG+ 74 9.99 +/- 1.05 0.384% * 0.1302% (0.13 0.02 0.02) = 0.001% HA LYS+ 58 - HG3 ARG+ 74 12.55 +/- 0.64 0.085% * 0.1757% (0.17 0.02 0.02) = 0.000% HB2 SER 67 - HG3 ARG+ 74 11.12 +/- 0.74 0.211% * 0.0553% (0.05 0.02 0.02) = 0.000% HA ASP- 70 - HG LEU 57 17.37 +/- 0.81 0.010% * 0.1439% (0.14 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 15.71 +/- 0.66 0.023% * 0.0498% (0.05 0.02 0.02) = 0.000% T HA1 GLY 59 - HG3 ARG+ 74 15.54 +/- 0.84 0.024% * 0.0447% (0.04 0.02 0.02) = 0.000% HA ASP- 30 - HG3 ARG+ 74 19.39 +/- 0.49 0.006% * 0.1555% (0.15 0.02 0.02) = 0.000% HA ASP- 30 - HG LEU 57 21.00 +/- 0.51 0.004% * 0.1559% (0.15 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 21.68 +/- 0.64 0.003% * 0.1305% (0.13 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 20.13 +/- 0.70 0.004% * 0.0555% (0.05 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 49.81 +/- 9.91 0.000% * 0.1789% (0.17 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 50.90 +/- 8.74 0.000% * 0.1793% (0.18 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.147, support = 9.8, residual support = 143.5: HN GLY 59 - HG LEU 57 2.31 +/- 0.68 99.941% * 99.5721% (0.15 9.80 143.47) = 100.000% kept HE22 GLN 56 - HG LEU 57 10.51 +/- 0.51 0.040% * 0.0751% (0.05 0.02 65.20) = 0.000% HN GLY 59 - HG3 ARG+ 74 14.57 +/- 0.65 0.006% * 0.2028% (0.15 0.02 0.02) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 15.46 +/- 1.72 0.007% * 0.0749% (0.05 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 57 16.61 +/- 1.42 0.006% * 0.0375% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - HG3 ARG+ 74 27.49 +/- 1.08 0.000% * 0.0375% (0.03 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.141, support = 8.05, residual support = 320.0: HN LEU 57 - HG LEU 57 4.33 +/- 0.07 97.082% * 98.3914% (0.14 8.05 320.05) = 99.996% kept HN LEU 61 - HG LEU 57 8.13 +/- 0.80 2.535% * 0.1485% (0.09 0.02 0.02) = 0.004% HN VAL 82 - HG LEU 57 12.62 +/- 0.46 0.163% * 0.0679% (0.04 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 15.86 +/- 0.59 0.042% * 0.2438% (0.14 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 15.07 +/- 0.52 0.057% * 0.1482% (0.09 0.02 0.02) = 0.000% HN MET 1 - HG3 ARG+ 74 16.27 +/- 1.51 0.044% * 0.1365% (0.08 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 19.05 +/- 0.80 0.014% * 0.2880% (0.17 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 20.30 +/- 0.32 0.009% * 0.2886% (0.17 0.02 0.02) = 0.000% HN GLU- 94 - HG LEU 57 15.81 +/- 0.64 0.042% * 0.0413% (0.02 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 21.05 +/- 0.33 0.007% * 0.0678% (0.04 0.02 0.02) = 0.000% HN GLU- 94 - HG3 ARG+ 74 22.19 +/- 0.52 0.005% * 0.0412% (0.02 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 31.03 +/- 1.68 0.001% * 0.1368% (0.08 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2212 (9.47, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.0995, support = 10.0, residual support = 192.4: HN LYS+ 58 - HG LEU 57 3.41 +/- 0.43 99.902% * 99.1403% (0.10 10.00 192.43) = 100.000% kept HN THR 10 - HG LEU 57 12.76 +/- 0.34 0.051% * 0.3313% (0.17 0.02 0.02) = 0.000% HN LYS+ 58 - HG3 ARG+ 74 13.14 +/- 0.60 0.040% * 0.1978% (0.10 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 17.31 +/- 0.41 0.008% * 0.3306% (0.17 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2213 (3.67, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.37, residual support = 143.5: T HA2 GLY 59 - QD1 LEU 57 2.94 +/- 0.15 99.994% * 99.7367% (0.69 5.37 143.47) = 100.000% kept HA VAL 43 - QD1 LEU 57 15.28 +/- 0.70 0.006% * 0.2633% (0.49 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2214 (4.39, 0.71, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.64, support = 7.22, residual support = 155.9: T HA1 GLY 59 - QD1 LEU 57 4.22 +/- 0.55 66.227% * 18.6929% (0.57 4.68 143.47) = 45.244% kept HA LYS+ 58 - QD1 LEU 57 5.20 +/- 1.02 23.322% * 50.9622% (0.73 9.94 192.43) = 43.437% kept HA GLN 56 - QD1 LEU 57 5.89 +/- 0.21 10.384% * 29.8235% (0.61 6.96 65.20) = 11.318% kept HA ASP- 70 - QD1 LEU 57 15.77 +/- 0.66 0.028% * 0.1409% (1.00 0.02 0.02) = 0.000% HA ASP- 30 - QD1 LEU 57 18.00 +/- 0.50 0.014% * 0.1409% (1.00 0.02 0.02) = 0.000% HB THR 42 - QD1 LEU 57 17.94 +/- 0.86 0.016% * 0.0393% (0.28 0.02 0.02) = 0.000% T HA VAL 4 - QD1 LEU 57 19.19 +/- 0.38 0.009% * 0.0530% (0.38 0.02 0.02) = 0.000% HA ARG+ 110 - QD1 LEU 57 42.65 +/- 7.27 0.000% * 0.1225% (0.87 0.02 0.02) = 0.000% HA SER 113 - QD1 LEU 57 48.11 +/- 9.29 0.000% * 0.0247% (0.18 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2215 (6.64, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.0, residual support = 43.1: HE22 GLN 49 - QD1 LEU 57 2.98 +/- 0.76 100.000% *100.0000% (0.98 2.00 43.12) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2216 (6.90, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 9.53, residual support = 143.5: HN GLY 59 - QD1 LEU 57 3.28 +/- 0.50 99.958% * 99.9138% (1.00 9.53 143.47) = 100.000% kept HD22 ASN 88 - QD1 LEU 57 12.92 +/- 1.17 0.042% * 0.0862% (0.41 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2217 (6.98, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 5.61, residual support = 147.4: T QE PHE 51 - QD1 LEU 57 3.50 +/- 0.37 95.581% * 97.6293% (0.14 5.62 147.57) = 99.888% kept T HD2 HIS 80 - QD1 LEU 57 6.03 +/- 0.95 4.419% * 2.3707% (0.92 0.02 0.02) = 0.112% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2218 (7.42, 0.71, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 43.1: HE21 GLN 49 - QD1 LEU 57 3.35 +/- 0.52 99.995% * 98.0432% (0.95 2.00 43.12) = 100.000% kept HN MET 26 - QD1 LEU 57 18.21 +/- 0.61 0.005% * 0.9295% (0.90 0.02 0.02) = 0.000% HZ2 TRP 117 - QD1 LEU 57 57.56 +/-11.32 0.000% * 1.0273% (0.99 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2219 (8.60, 0.71, 26.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.88, residual support = 320.0: HN LEU 57 - QD1 LEU 57 4.07 +/- 0.26 96.215% * 99.2755% (1.00 7.88 320.05) = 99.992% kept HN LEU 61 - QD1 LEU 57 7.35 +/- 0.44 3.235% * 0.2186% (0.87 0.02 0.02) = 0.007% HN VAL 82 - QD1 LEU 57 10.12 +/- 0.86 0.530% * 0.1426% (0.57 0.02 0.02) = 0.001% HN GLU- 19 - QD1 LEU 57 17.22 +/- 0.45 0.018% * 0.1528% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 57 27.10 +/- 1.43 0.001% * 0.2105% (0.84 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2220 (9.47, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 192.4: HN LYS+ 58 - QD1 LEU 57 4.24 +/- 0.67 99.453% * 99.6669% (0.57 10.00 192.43) = 99.998% kept HN THR 10 - QD1 LEU 57 10.69 +/- 0.54 0.547% * 0.3331% (0.95 0.02 0.02) = 0.002% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 7.01, residual support = 143.5: T HA2 GLY 59 - QD2 LEU 57 2.81 +/- 0.45 99.990% * 99.7983% (0.69 7.01 143.47) = 100.000% kept HA VAL 43 - QD2 LEU 57 13.85 +/- 0.41 0.010% * 0.2017% (0.49 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2222 (4.38, 0.13, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.808, support = 9.18, residual support = 180.9: HA LYS+ 58 - QD2 LEU 57 4.37 +/- 0.16 32.413% * 85.1708% (0.98 10.00 192.43) = 76.392% kept T HA1 GLY 59 - QD2 LEU 57 3.94 +/- 0.31 60.319% * 14.1377% (0.25 6.53 143.47) = 23.598% kept HA GLN 56 - QD2 LEU 57 5.68 +/- 0.10 7.200% * 0.0483% (0.28 0.02 65.20) = 0.010% HA ASP- 70 - QD2 LEU 57 14.26 +/- 0.24 0.028% * 0.1392% (0.80 0.02 0.02) = 0.000% HA ASP- 30 - QD2 LEU 57 16.10 +/- 0.36 0.014% * 0.1507% (0.87 0.02 0.02) = 0.000% HA VAL 4 - QD2 LEU 57 16.84 +/- 0.26 0.010% * 0.1262% (0.73 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 57 16.00 +/- 0.37 0.014% * 0.0536% (0.31 0.02 0.02) = 0.000% HA ARG+ 110 - QD2 LEU 57 41.04 +/- 7.49 0.000% * 0.1734% (1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.21, residual support = 43.1: HA GLN 49 - QD2 LEU 57 3.81 +/- 0.38 99.686% * 99.9168% (1.00 4.21 43.12) = 100.000% kept HA ASN 12 - QD2 LEU 57 10.14 +/- 0.30 0.314% * 0.0832% (0.18 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2224 (5.13, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 7.79, residual support = 147.6: HA PHE 51 - QD2 LEU 57 3.74 +/- 0.13 99.240% * 99.6018% (0.92 7.79 147.57) = 99.999% kept HA THR 11 - QD2 LEU 57 9.33 +/- 0.34 0.439% * 0.1903% (0.69 0.02 0.02) = 0.001% HA LEU 7 - QD2 LEU 57 10.57 +/- 0.27 0.200% * 0.1040% (0.38 0.02 0.02) = 0.000% HA MET 46 - QD2 LEU 57 11.56 +/- 0.39 0.121% * 0.1040% (0.38 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.26, residual support = 43.1: HE22 GLN 49 - QD2 LEU 57 3.05 +/- 0.50 100.000% *100.0000% (0.98 5.26 43.12) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.0, residual support = 143.5: HN GLY 59 - QD2 LEU 57 1.85 +/- 0.10 99.999% * 99.9178% (1.00 10.00 143.47) = 100.000% kept HD22 ASN 88 - QD2 LEU 57 12.43 +/- 1.06 0.001% * 0.0822% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2227 (6.98, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 7.81, residual support = 147.5: T QE PHE 51 - QD2 LEU 57 2.02 +/- 0.10 99.371% * 98.2842% (0.14 7.81 147.57) = 99.989% kept HD2 HIS 80 - QD2 LEU 57 4.82 +/- 0.43 0.629% * 1.7158% (0.92 0.02 0.02) = 0.011% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.1, residual support = 43.1: HE21 GLN 49 - QD2 LEU 57 3.03 +/- 0.42 99.994% * 99.2227% (0.95 5.10 43.12) = 100.000% kept HN MET 26 - QD2 LEU 57 16.04 +/- 0.44 0.006% * 0.3692% (0.90 0.02 0.02) = 0.000% HZ2 TRP 117 - QD2 LEU 57 56.01 +/-11.47 0.000% * 0.4081% (0.99 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 7.89, residual support = 16.6: HN LEU 50 - QD2 LEU 57 3.33 +/- 0.37 99.879% * 99.2904% (0.95 7.89 16.59) = 100.000% kept HN THR 11 - QD2 LEU 57 10.52 +/- 0.28 0.113% * 0.0740% (0.28 0.02 0.02) = 0.000% HN VAL 4 - QD2 LEU 57 18.33 +/- 0.25 0.004% * 0.2655% (1.00 0.02 0.02) = 0.000% HN GLU- 98 - QD2 LEU 57 20.17 +/- 1.47 0.003% * 0.0908% (0.34 0.02 0.02) = 0.000% HN ASP- 104 - QD2 LEU 57 29.94 +/- 4.04 0.000% * 0.2130% (0.80 0.02 0.02) = 0.000% HN ARG+ 110 - QD2 LEU 57 40.65 +/- 7.60 0.000% * 0.0663% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.60, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 8.16, residual support = 320.0: HN LEU 57 - QD2 LEU 57 4.17 +/- 0.05 87.573% * 99.3005% (1.00 8.16 320.05) = 99.971% kept HN LEU 61 - QD2 LEU 57 5.93 +/- 0.40 11.413% * 0.2110% (0.87 0.02 0.02) = 0.028% HN VAL 82 - QD2 LEU 57 8.87 +/- 0.38 0.973% * 0.1377% (0.57 0.02 0.02) = 0.002% HN GLU- 19 - QD2 LEU 57 15.04 +/- 0.33 0.040% * 0.1475% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 57 24.88 +/- 1.32 0.002% * 0.2032% (0.84 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 192.4: HN LYS+ 58 - QD2 LEU 57 2.18 +/- 0.18 99.971% * 99.6669% (0.57 10.00 192.43) = 100.000% kept HN THR 10 - QD2 LEU 57 8.69 +/- 0.31 0.029% * 0.3331% (0.95 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2232 (1.86, 0.13, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.87, support = 6.87, residual support = 132.8: HB2 LYS+ 58 - QD2 LEU 57 5.02 +/- 0.14 28.224% * 69.5991% (1.00 8.41 192.43) = 67.283% kept QB GLU- 60 - QD2 LEU 57 4.94 +/- 0.22 30.949% * 17.2259% (0.87 2.39 4.92) = 18.261% kept HB2 LEU 50 - QD2 LEU 57 4.86 +/- 0.26 34.141% * 12.3488% (0.28 5.35 16.59) = 14.441% kept QB GLU- 89 - QD2 LEU 57 7.19 +/- 0.99 4.995% * 0.0512% (0.31 0.02 0.02) = 0.009% HB VAL 82 - QD2 LEU 57 8.81 +/- 0.30 0.987% * 0.1386% (0.84 0.02 0.02) = 0.005% QB LYS+ 32 - QD2 LEU 57 10.46 +/- 0.41 0.344% * 0.1386% (0.84 0.02 0.02) = 0.002% HG3 PRO 17 - QD2 LEU 57 12.40 +/- 0.54 0.128% * 0.1439% (0.87 0.02 0.02) = 0.001% HB VAL 39 - QD2 LEU 57 13.12 +/- 0.70 0.090% * 0.0623% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD2 LEU 57 15.75 +/- 0.31 0.029% * 0.1386% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD2 LEU 57 12.97 +/- 0.48 0.096% * 0.0328% (0.20 0.02 0.02) = 0.000% QB GLU- 98 - QD2 LEU 57 18.63 +/- 1.77 0.013% * 0.0873% (0.53 0.02 0.02) = 0.000% QB GLU- 101 - QD2 LEU 57 22.67 +/- 2.66 0.005% * 0.0328% (0.20 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.487, support = 4.7, residual support = 43.1: HG3 GLN 49 - QD2 LEU 57 2.32 +/- 0.51 99.538% * 92.6731% (0.49 4.70 43.12) = 99.996% kept HG3 GLU- 60 - QD2 LEU 57 6.57 +/- 0.49 0.357% * 0.7480% (0.92 0.02 4.92) = 0.003% HB ILE 79 - QD2 LEU 57 8.72 +/- 0.32 0.067% * 0.7943% (0.98 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 57 11.67 +/- 0.31 0.012% * 0.7267% (0.90 0.02 0.02) = 0.000% HG3 MET 46 - QD2 LEU 57 12.38 +/- 0.78 0.008% * 0.6193% (0.76 0.02 0.02) = 0.000% HB ILE 9 - QD2 LEU 57 12.21 +/- 0.32 0.009% * 0.4263% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD2 LEU 57 15.84 +/- 0.46 0.002% * 0.5566% (0.69 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 57 16.82 +/- 0.85 0.002% * 0.5566% (0.69 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 57 18.32 +/- 1.57 0.001% * 0.6193% (0.76 0.02 0.02) = 0.000% QB LYS+ 99 - QD2 LEU 57 19.73 +/- 1.95 0.001% * 0.7943% (0.98 0.02 0.02) = 0.000% HB2 GLU- 19 - QD2 LEU 57 15.80 +/- 0.40 0.002% * 0.2253% (0.28 0.02 0.02) = 0.000% HB3 MET 26 - QD2 LEU 57 15.04 +/- 0.63 0.002% * 0.1604% (0.20 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 57 25.37 +/- 3.19 0.000% * 0.3331% (0.41 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 57 48.42 +/- 9.65 0.000% * 0.7665% (0.95 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2234 (2.24, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.49, support = 4.14, residual support = 43.1: HG2 GLN 49 - QD2 LEU 57 3.46 +/- 0.45 43.724% * 69.0052% (0.61 4.24 43.12) = 64.508% kept HB2 GLN 49 - QD2 LEU 57 3.32 +/- 0.59 56.159% * 29.5587% (0.28 3.96 43.12) = 35.491% kept HG2 MET 46 - QD2 LEU 57 11.14 +/- 0.52 0.042% * 0.5372% (1.00 0.02 0.02) = 0.000% QG GLU- 94 - QD2 LEU 57 13.10 +/- 1.49 0.022% * 0.5081% (0.95 0.02 0.02) = 0.000% HB VAL 84 - QD2 LEU 57 11.78 +/- 0.72 0.035% * 0.1063% (0.20 0.02 0.02) = 0.000% HB3 TYR 22 - QD2 LEU 57 13.32 +/- 0.30 0.015% * 0.0829% (0.15 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 57 18.26 +/- 0.33 0.002% * 0.2016% (0.38 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2235 (0.36, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 6.0, residual support = 203.5: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.56 +/- 0.33 99.973% * 99.4610% (0.14 6.00 203.53) = 100.000% kept QD2 LEU 31 - HG3 ARG+ 74 11.79 +/- 0.46 0.015% * 0.1032% (0.04 0.02 0.02) = 0.000% T HB3 ARG+ 74 - HG LEU 57 14.29 +/- 0.73 0.005% * 0.3323% (0.14 0.02 0.02) = 0.000% QD2 LEU 31 - HG LEU 57 13.15 +/- 0.47 0.007% * 0.1035% (0.04 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2236 (1.57, 0.95, 26.98 ppm): 22 chemical-shift based assignments, quality = 0.0855, support = 7.34, residual support = 320.0: O T HB2 LEU 57 - HG LEU 57 2.46 +/- 0.03 96.828% * 93.9722% (0.09 7.34 320.05) = 99.991% kept HB3 LYS+ 58 - HG LEU 57 5.34 +/- 0.57 1.073% * 0.2732% (0.09 0.02 192.43) = 0.003% QD LYS+ 58 - HG LEU 57 6.42 +/- 1.13 0.628% * 0.3612% (0.12 0.02 192.43) = 0.002% QD LYS+ 69 - HG3 ARG+ 74 7.21 +/- 0.80 0.204% * 0.4843% (0.16 0.02 0.02) = 0.001% HB3 GLN 49 - HG LEU 57 5.95 +/- 1.00 0.927% * 0.0811% (0.03 0.02 43.12) = 0.001% HB3 LYS+ 69 - HG3 ARG+ 74 7.25 +/- 0.76 0.178% * 0.2352% (0.08 0.02 0.02) = 0.000% QD LYS+ 58 - HG3 ARG+ 74 8.55 +/- 1.26 0.083% * 0.3604% (0.12 0.02 0.02) = 0.000% HG LEU 61 - HG LEU 57 9.54 +/- 1.46 0.041% * 0.1794% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 57 10.85 +/- 0.71 0.014% * 0.3402% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 74 11.29 +/- 0.65 0.011% * 0.2726% (0.09 0.02 0.02) = 0.000% HG LEU 61 - HG3 ARG+ 74 12.22 +/- 0.59 0.007% * 0.1790% (0.06 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 57 18.02 +/- 0.94 0.001% * 0.4854% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 74 18.14 +/- 0.98 0.001% * 0.4551% (0.15 0.02 0.02) = 0.000% T HB2 LEU 57 - HG3 ARG+ 74 16.90 +/- 0.58 0.001% * 0.2554% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 57 19.98 +/- 0.77 0.000% * 0.4561% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 ARG+ 74 18.03 +/- 0.93 0.001% * 0.1790% (0.06 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 ARG+ 74 16.18 +/- 0.67 0.001% * 0.0810% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG LEU 57 19.47 +/- 0.76 0.000% * 0.2357% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG3 ARG+ 74 21.54 +/- 0.65 0.000% * 0.3394% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG LEU 57 20.79 +/- 0.51 0.000% * 0.1794% (0.06 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 74 53.63 +/-13.08 0.000% * 0.2970% (0.10 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 57 55.56 +/-11.22 0.000% * 0.2977% (0.10 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2237 (2.91, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.172, support = 6.0, residual support = 203.5: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.78 +/- 0.31 99.922% * 96.2975% (0.17 6.00 203.53) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 10.92 +/- 0.51 0.035% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 12.04 +/- 0.56 0.020% * 0.3105% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 14.99 +/- 0.63 0.005% * 0.3098% (0.17 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 14.99 +/- 0.53 0.005% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 15.04 +/- 0.77 0.005% * 0.2628% (0.14 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 17.48 +/- 0.92 0.002% * 0.3217% (0.17 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.85 +/- 0.49 0.002% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 18.60 +/- 0.77 0.001% * 0.2628% (0.14 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 20.22 +/- 0.55 0.001% * 0.2628% (0.14 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 20.85 +/- 0.56 0.001% * 0.2254% (0.12 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 24.19 +/- 1.28 0.000% * 0.3023% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 24.75 +/- 0.80 0.000% * 0.3030% (0.16 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 25.42 +/- 0.74 0.000% * 0.2249% (0.12 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 30.65 +/- 2.90 0.000% * 0.0650% (0.03 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 32.09 +/- 3.29 0.000% * 0.0648% (0.03 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2238 (3.33, 0.95, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 5.76, residual support = 203.5: O T HA ARG+ 74 - HG3 ARG+ 74 3.04 +/- 0.56 39.775% * 60.3273% (0.17 6.10 203.53) = 50.799% kept O T HD2 ARG+ 74 - HG3 ARG+ 74 2.74 +/- 0.20 59.715% * 38.9173% (0.12 5.42 203.53) = 49.199% kept QB TYR 77 - HG3 ARG+ 74 6.45 +/- 0.26 0.346% * 0.1598% (0.13 0.02 39.45) = 0.001% HB2 HIS 80 - HG LEU 57 7.62 +/- 0.35 0.137% * 0.0467% (0.04 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 10.09 +/- 0.44 0.024% * 0.1602% (0.13 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 15.96 +/- 0.68 0.002% * 0.1982% (0.17 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 17.28 +/- 1.23 0.001% * 0.1440% (0.12 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 16.48 +/- 0.40 0.001% * 0.0466% (0.04 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2239 (1.86, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.689, support = 9.4, residual support = 269.5: O T HB2 LYS+ 58 - HA LYS+ 58 2.50 +/- 0.07 98.043% * 98.7080% (0.69 9.40 269.48) = 99.998% kept HB2 LEU 50 - HA LYS+ 58 4.84 +/- 0.08 1.863% * 0.0731% (0.24 0.02 46.81) = 0.001% QB GLU- 60 - HA LYS+ 58 8.17 +/- 0.05 0.081% * 0.1715% (0.56 0.02 1.02) = 0.000% QB LYS+ 32 - HA LYS+ 58 14.98 +/- 0.30 0.002% * 0.1921% (0.63 0.02 0.02) = 0.000% QB GLU- 89 - HA LYS+ 58 12.94 +/- 1.12 0.006% * 0.0534% (0.18 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 58 15.64 +/- 0.30 0.002% * 0.1921% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 58 16.20 +/- 0.47 0.001% * 0.1637% (0.54 0.02 0.02) = 0.000% HG3 PRO 17 - HA LYS+ 58 17.94 +/- 0.67 0.001% * 0.1977% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LYS+ 58 17.60 +/- 0.54 0.001% * 0.0534% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HA LYS+ 58 20.01 +/- 0.59 0.000% * 0.0661% (0.22 0.02 0.02) = 0.000% QB GLU- 98 - HA LYS+ 58 23.55 +/- 1.92 0.000% * 0.0960% (0.32 0.02 0.02) = 0.000% QB GLU- 101 - HA LYS+ 58 28.91 +/- 2.93 0.000% * 0.0330% (0.11 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2240 (1.44, 4.38, 55.13 ppm): 7 chemical-shift based assignments, quality = 0.528, support = 8.46, residual support = 269.5: O T HB3 LYS+ 58 - HA LYS+ 58 3.03 +/- 0.01 34.747% * 73.6343% (0.70 8.69 269.48) = 60.282% kept O T HG2 LYS+ 58 - HA LYS+ 58 2.70 +/- 0.52 65.222% * 25.8472% (0.26 8.12 269.48) = 39.718% kept HG2 ARG+ 78 - HA LYS+ 58 11.19 +/- 0.77 0.016% * 0.1662% (0.69 0.02 0.02) = 0.000% HG12 ILE 79 - HA LYS+ 58 11.81 +/- 0.23 0.010% * 0.0578% (0.24 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 58 17.93 +/- 0.25 0.001% * 0.1696% (0.70 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 58 14.52 +/- 0.39 0.003% * 0.0423% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 58 18.06 +/- 0.29 0.001% * 0.0825% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2241 (1.58, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.582, support = 8.5, residual support = 269.5: T QD LYS+ 58 - HA LYS+ 58 2.96 +/- 0.85 52.750% * 66.6331% (0.69 8.43 269.48) = 70.479% kept O T HB3 LYS+ 58 - HA LYS+ 58 3.03 +/- 0.01 45.326% * 32.4756% (0.33 8.69 269.48) = 29.516% kept T HB2 LEU 57 - HA LYS+ 58 5.20 +/- 0.06 1.739% * 0.1400% (0.61 0.02 192.43) = 0.005% HB3 GLN 49 - HA LYS+ 58 8.14 +/- 0.94 0.156% * 0.0723% (0.32 0.02 0.02) = 0.000% QD LYS+ 66 - HA LYS+ 58 11.64 +/- 0.42 0.015% * 0.0663% (0.29 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HA LYS+ 58 13.56 +/- 0.75 0.006% * 0.1557% (0.68 0.02 0.02) = 0.000% QD LYS+ 69 - HA LYS+ 58 14.75 +/- 0.86 0.004% * 0.0913% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 58 19.86 +/- 0.83 0.001% * 0.1599% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LYS+ 58 16.11 +/- 0.48 0.002% * 0.0249% (0.11 0.02 0.02) = 0.000% HB3 LEU 37 - HA LYS+ 58 25.55 +/- 0.57 0.000% * 0.0319% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HA LYS+ 58 56.05 +/-11.51 0.000% * 0.1489% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2242 (1.86, 1.45, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.74, support = 6.63, residual support = 247.9: O T HB2 LYS+ 58 - HB3 LYS+ 58 1.75 +/- 0.00 62.601% * 83.4377% (0.80 6.70 269.48) = 90.288% kept T HB2 LEU 50 - HB3 LYS+ 58 1.91 +/- 0.07 37.387% * 15.0275% (0.16 6.04 46.81) = 9.712% kept T QB GLU- 60 - HB3 LYS+ 58 7.49 +/- 0.14 0.010% * 0.2378% (0.77 0.02 1.02) = 0.000% QB LYS+ 32 - HB3 LYS+ 58 12.60 +/- 0.33 0.000% * 0.1825% (0.59 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 58 12.25 +/- 0.90 0.001% * 0.1033% (0.33 0.02 0.02) = 0.000% HB VAL 82 - HB3 LYS+ 58 13.85 +/- 0.36 0.000% * 0.1825% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB3 LYS+ 58 14.45 +/- 0.31 0.000% * 0.2320% (0.75 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LYS+ 58 16.39 +/- 0.59 0.000% * 0.1921% (0.62 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 58 17.56 +/- 0.53 0.000% * 0.1223% (0.39 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 LYS+ 58 16.49 +/- 0.32 0.000% * 0.0497% (0.16 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 58 21.81 +/- 1.83 0.000% * 0.1626% (0.52 0.02 0.02) = 0.000% T QB GLU- 101 - HB3 LYS+ 58 26.91 +/- 2.89 0.000% * 0.0699% (0.23 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2243 (0.86, 1.45, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.766, support = 3.45, residual support = 46.8: T QD1 LEU 50 - HB3 LYS+ 58 3.05 +/- 0.25 99.111% * 95.7974% (0.77 3.45 46.81) = 99.997% kept T QD1 LEU 7 - HB3 LYS+ 58 9.26 +/- 0.75 0.154% * 0.4492% (0.62 0.02 0.02) = 0.001% T QG2 ILE 79 - HB3 LYS+ 58 7.97 +/- 0.17 0.346% * 0.1814% (0.25 0.02 0.02) = 0.001% T QG2 THR 10 - HB3 LYS+ 58 9.56 +/- 0.30 0.121% * 0.4454% (0.61 0.02 0.02) = 0.001% T QD1 LEU 68 - HB3 LYS+ 58 10.09 +/- 0.37 0.085% * 0.5560% (0.77 0.02 0.02) = 0.000% T QD1 ILE 9 - HB3 LYS+ 58 10.70 +/- 0.23 0.059% * 0.4268% (0.59 0.02 0.02) = 0.000% T QG2 ILE 9 - HB3 LYS+ 58 12.19 +/- 0.26 0.027% * 0.3565% (0.49 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LYS+ 58 10.89 +/- 0.28 0.053% * 0.1163% (0.16 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LYS+ 58 12.60 +/- 0.22 0.022% * 0.2005% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LYS+ 58 14.69 +/- 0.33 0.009% * 0.3802% (0.52 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LYS+ 58 14.81 +/- 0.39 0.009% * 0.3328% (0.46 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LYS+ 58 17.44 +/- 0.92 0.003% * 0.5761% (0.79 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LYS+ 58 49.12 +/- 9.89 0.000% * 0.1814% (0.25 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2244 (1.44, 1.86, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.809, support = 6.7, residual support = 269.5: O T HB3 LYS+ 58 - HB2 LYS+ 58 1.75 +/- 0.00 95.623% * 98.9851% (0.81 6.70 269.48) = 99.995% kept O HG2 LYS+ 58 - HB2 LYS+ 58 2.94 +/- 0.08 4.371% * 0.1110% (0.30 0.02 269.48) = 0.005% HG2 ARG+ 78 - HB2 LYS+ 58 10.67 +/- 0.69 0.002% * 0.2898% (0.79 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 LYS+ 58 9.95 +/- 0.30 0.003% * 0.1009% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LYS+ 58 12.19 +/- 0.42 0.001% * 0.0737% (0.20 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 58 16.58 +/- 0.28 0.000% * 0.2957% (0.81 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 58 17.79 +/- 0.27 0.000% * 0.1439% (0.39 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2245 (4.38, 1.86, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.781, support = 9.4, residual support = 269.5: O T HA LYS+ 58 - HB2 LYS+ 58 2.50 +/- 0.07 98.221% * 99.0648% (0.78 9.40 269.48) = 99.999% kept T HA1 GLY 59 - HB2 LYS+ 58 4.94 +/- 0.12 1.707% * 0.0607% (0.23 0.02 90.94) = 0.001% HA GLN 56 - HB2 LYS+ 58 8.62 +/- 0.12 0.058% * 0.0674% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - HB2 LYS+ 58 11.71 +/- 0.37 0.010% * 0.1823% (0.68 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 58 16.95 +/- 0.50 0.001% * 0.1500% (0.56 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 58 14.96 +/- 0.52 0.002% * 0.0607% (0.23 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LYS+ 58 18.62 +/- 0.42 0.001% * 0.1958% (0.73 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 58 50.04 +/- 8.57 0.000% * 0.2183% (0.81 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2246 (4.38, 1.45, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 8.69, residual support = 269.5: O T HA LYS+ 58 - HB3 LYS+ 58 3.03 +/- 0.01 94.663% * 99.0433% (0.81 8.69 269.48) = 99.998% kept HA1 GLY 59 - HB3 LYS+ 58 4.95 +/- 0.13 5.040% * 0.0353% (0.12 0.02 90.94) = 0.002% HA GLN 56 - HB3 LYS+ 58 8.07 +/- 0.15 0.265% * 0.0400% (0.14 0.02 0.02) = 0.000% HA ASP- 70 - HB3 LYS+ 58 12.65 +/- 0.27 0.018% * 0.1478% (0.52 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 58 16.69 +/- 0.39 0.003% * 0.1982% (0.70 0.02 0.02) = 0.000% HB2 SER 67 - HB3 LYS+ 58 15.26 +/- 0.42 0.006% * 0.1024% (0.36 0.02 0.02) = 0.000% HA ASP- 30 - HB3 LYS+ 58 17.91 +/- 0.25 0.002% * 0.1659% (0.59 0.02 0.02) = 0.000% T HA ALA 65 - HB3 LYS+ 58 17.04 +/- 0.27 0.003% * 0.0509% (0.18 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 58 49.17 +/- 8.78 0.000% * 0.2162% (0.77 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2247 (4.38, 1.42, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 8.12, residual support = 269.5: O T HA LYS+ 58 - HG2 LYS+ 58 2.70 +/- 0.52 98.365% * 98.9773% (0.94 8.12 269.48) = 99.999% kept HA GLN 56 - HG2 LYS+ 58 6.28 +/- 0.35 0.882% * 0.0428% (0.17 0.02 0.02) = 0.000% HA1 GLY 59 - HG2 LYS+ 58 6.55 +/- 0.11 0.735% * 0.0377% (0.15 0.02 90.94) = 0.000% HA ASP- 70 - HG2 LYS+ 58 13.68 +/- 0.48 0.009% * 0.1580% (0.61 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 58 17.37 +/- 0.66 0.003% * 0.2119% (0.82 0.02 0.02) = 0.000% HB2 SER 67 - HG2 LYS+ 58 16.66 +/- 0.55 0.003% * 0.1095% (0.42 0.02 0.02) = 0.000% HA ASP- 30 - HG2 LYS+ 58 20.03 +/- 0.64 0.001% * 0.1774% (0.69 0.02 0.02) = 0.000% T HA ALA 65 - HG2 LYS+ 58 19.27 +/- 0.39 0.001% * 0.0544% (0.21 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 LYS+ 58 50.89 +/- 9.13 0.000% * 0.2311% (0.90 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2248 (1.57, 1.33, 23.75 ppm): 12 chemical-shift based assignments, quality = 0.61, support = 5.52, residual support = 269.5: O T QD LYS+ 58 - HG3 LYS+ 58 2.29 +/- 0.11 56.633% * 54.1435% (0.69 5.20 269.48) = 61.494% kept O HB3 LYS+ 58 - HG3 LYS+ 58 2.39 +/- 0.16 43.213% * 44.4317% (0.49 6.03 269.48) = 38.505% kept HB2 LEU 57 - HG3 LYS+ 58 7.26 +/- 0.35 0.056% * 0.1508% (0.50 0.02 192.43) = 0.000% HG LEU 61 - HG3 LYS+ 58 7.66 +/- 0.72 0.047% * 0.0885% (0.29 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 LYS+ 58 7.94 +/- 0.89 0.042% * 0.0502% (0.17 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 LYS+ 58 13.10 +/- 0.83 0.002% * 0.2571% (0.85 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HG3 LYS+ 58 14.22 +/- 0.71 0.001% * 0.1969% (0.65 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 LYS+ 58 11.21 +/- 0.43 0.004% * 0.0442% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG3 LYS+ 58 13.82 +/- 0.61 0.001% * 0.1178% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 LYS+ 58 17.70 +/- 0.91 0.000% * 0.2571% (0.85 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HG3 LYS+ 58 17.96 +/- 0.64 0.000% * 0.0885% (0.29 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 LYS+ 58 54.50 +/-12.07 0.000% * 0.1739% (0.57 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2249 (1.86, 1.33, 23.75 ppm): 12 chemical-shift based assignments, quality = 0.938, support = 6.44, residual support = 269.4: O HB2 LYS+ 58 - HG3 LYS+ 58 2.69 +/- 0.25 62.083% * 98.0629% (0.94 6.44 269.48) = 99.962% kept HB2 LEU 50 - HG3 LYS+ 58 2.99 +/- 0.31 37.870% * 0.0608% (0.19 0.02 46.81) = 0.038% QB GLU- 60 - HG3 LYS+ 58 9.58 +/- 0.19 0.031% * 0.2907% (0.90 0.02 1.02) = 0.000% HB2 LYS+ 69 - HG3 LYS+ 58 14.16 +/- 0.56 0.003% * 0.2837% (0.87 0.02 0.02) = 0.000% QB LYS+ 32 - HG3 LYS+ 58 14.05 +/- 0.37 0.003% * 0.2231% (0.69 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 58 14.00 +/- 1.04 0.004% * 0.1263% (0.39 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 58 15.34 +/- 0.42 0.002% * 0.2231% (0.69 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 58 15.78 +/- 0.59 0.002% * 0.2348% (0.72 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 LYS+ 58 15.61 +/- 0.53 0.002% * 0.0608% (0.19 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 58 18.90 +/- 0.60 0.001% * 0.1496% (0.46 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 58 23.50 +/- 1.83 0.000% * 0.1988% (0.61 0.02 0.02) = 0.000% QB GLU- 101 - HG3 LYS+ 58 28.44 +/- 2.92 0.000% * 0.0854% (0.26 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2250 (2.94, 1.33, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 3.82, residual support = 262.4: O HE3 LYS+ 58 - HG3 LYS+ 58 3.54 +/- 0.23 94.006% * 68.3090% (0.93 3.92 269.48) = 97.373% kept HB2 PHE 51 - HG3 LYS+ 58 5.78 +/- 0.34 5.754% * 30.0971% (0.93 1.73 76.10) = 2.626% HB2 ASP- 55 - HG3 LYS+ 58 10.42 +/- 0.36 0.159% * 0.2582% (0.69 0.02 0.02) = 0.001% HG2 MET 26 - HG3 LYS+ 58 15.65 +/- 0.62 0.014% * 0.2970% (0.79 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 LYS+ 58 13.35 +/- 0.41 0.034% * 0.0792% (0.21 0.02 0.02) = 0.000% HB2 ASP- 70 - HG3 LYS+ 58 14.32 +/- 0.48 0.022% * 0.0792% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 58 22.37 +/- 0.85 0.002% * 0.3485% (0.93 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 58 17.52 +/- 0.47 0.007% * 0.0792% (0.21 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 58 20.90 +/- 0.39 0.002% * 0.1097% (0.29 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 45.44 +/- 7.67 0.000% * 0.3431% (0.91 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2251 (2.98, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 1.03, residual support = 49.0: T HB2 ASP- 52 - HG3 LYS+ 58 4.16 +/- 0.21 86.106% * 66.6953% (0.57 0.99 47.35) = 94.267% kept HB2 PHE 51 - HG3 LYS+ 58 5.78 +/- 0.34 13.393% * 26.0397% (0.13 1.73 76.10) = 5.725% kept HB2 ASP- 55 - HG3 LYS+ 58 10.42 +/- 0.36 0.363% * 0.8361% (0.36 0.02 0.02) = 0.005% HE2 LYS+ 32 - HG3 LYS+ 58 15.93 +/- 1.10 0.032% * 1.9980% (0.85 0.02 0.02) = 0.001% HB3 PHE 91 - HG3 LYS+ 58 16.25 +/- 0.63 0.026% * 2.2081% (0.94 0.02 0.02) = 0.001% T HD3 ARG+ 47 - HG3 LYS+ 58 14.92 +/- 1.07 0.047% * 0.9159% (0.39 0.02 0.02) = 0.001% HG2 MET 26 - HG3 LYS+ 58 15.65 +/- 0.62 0.033% * 0.6194% (0.26 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 58 31.65 +/- 2.70 0.001% * 0.3437% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 45.44 +/- 7.67 0.000% * 0.3437% (0.15 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2252 (4.38, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 8.53, residual support = 269.5: O HA LYS+ 58 - HG3 LYS+ 58 3.57 +/- 0.13 96.830% * 99.0261% (0.94 8.53 269.48) = 99.999% kept HA1 GLY 59 - HG3 LYS+ 58 7.02 +/- 0.05 1.694% * 0.0359% (0.15 0.02 90.94) = 0.001% HA GLN 56 - HG3 LYS+ 58 7.31 +/- 0.45 1.389% * 0.0407% (0.17 0.02 0.02) = 0.001% HA ASP- 70 - HG3 LYS+ 58 12.73 +/- 0.49 0.050% * 0.1505% (0.61 0.02 0.02) = 0.000% HA VAL 4 - HG3 LYS+ 58 16.07 +/- 0.55 0.012% * 0.2018% (0.82 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 58 15.49 +/- 0.64 0.016% * 0.1043% (0.42 0.02 0.02) = 0.000% HA ASP- 30 - HG3 LYS+ 58 19.07 +/- 0.40 0.004% * 0.1689% (0.69 0.02 0.02) = 0.000% HA ALA 65 - HG3 LYS+ 58 18.44 +/- 0.42 0.005% * 0.0518% (0.21 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 LYS+ 58 50.12 +/- 9.26 0.000% * 0.2200% (0.90 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.37, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.875, support = 8.43, residual support = 269.5: T HA LYS+ 58 - QD LYS+ 58 2.96 +/- 0.85 99.690% * 98.0166% (0.87 8.43 269.48) = 100.000% kept HA ASP- 70 - QD LYS+ 58 11.07 +/- 1.58 0.175% * 0.1197% (0.45 0.02 0.02) = 0.000% T HA LYS+ 58 - HG2 ARG+ 47 13.56 +/- 0.75 0.028% * 0.2090% (0.79 0.02 0.02) = 0.000% HA VAL 4 - QD LYS+ 58 14.85 +/- 1.29 0.022% * 0.2373% (0.89 0.02 0.02) = 0.000% HB2 SER 67 - QD LYS+ 58 14.01 +/- 1.55 0.035% * 0.1492% (0.56 0.02 0.02) = 0.000% HA ASP- 30 - HG2 ARG+ 47 14.89 +/- 0.54 0.015% * 0.1251% (0.47 0.02 0.02) = 0.000% HA ASP- 30 - QD LYS+ 58 17.89 +/- 1.05 0.006% * 0.1392% (0.52 0.02 0.02) = 0.000% HA ALA 65 - QD LYS+ 58 16.79 +/- 1.33 0.010% * 0.0839% (0.32 0.02 0.02) = 0.000% HA ALA 65 - HG2 ARG+ 47 15.93 +/- 0.71 0.011% * 0.0754% (0.28 0.02 0.02) = 0.000% HB2 SER 67 - HG2 ARG+ 47 19.81 +/- 0.65 0.003% * 0.1340% (0.50 0.02 0.02) = 0.000% HA ASP- 70 - HG2 ARG+ 47 19.74 +/- 0.78 0.003% * 0.1075% (0.40 0.02 0.02) = 0.000% HA VAL 4 - HG2 ARG+ 47 22.30 +/- 0.53 0.001% * 0.2132% (0.80 0.02 0.02) = 0.000% HA ARG+ 110 - QD LYS+ 58 45.47 +/- 8.20 0.000% * 0.2054% (0.77 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 ARG+ 47 43.42 +/- 8.27 0.000% * 0.1845% (0.69 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 6 structures by 0.07 A, kept. Peak 2254 (4.37, 2.94, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.355, support = 6.38, residual support = 269.5: T HA LYS+ 58 - HE3 LYS+ 58 3.18 +/- 0.40 99.951% * 98.4550% (0.36 6.38 269.48) = 100.000% kept T HA ASP- 70 - HE3 LYS+ 58 12.78 +/- 0.94 0.030% * 0.1190% (0.14 0.02 0.02) = 0.000% HB2 SER 67 - HE3 LYS+ 58 16.73 +/- 0.93 0.006% * 0.3087% (0.36 0.02 0.02) = 0.000% HA VAL 4 - HE3 LYS+ 58 18.11 +/- 0.72 0.004% * 0.3847% (0.44 0.02 0.02) = 0.000% HA ALA 65 - HE3 LYS+ 58 19.75 +/- 0.90 0.002% * 0.2028% (0.23 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 LYS+ 58 17.93 +/- 0.89 0.004% * 0.0595% (0.07 0.02 0.02) = 0.000% T HA ASP- 30 - HE3 LYS+ 58 21.62 +/- 0.60 0.001% * 0.1447% (0.17 0.02 0.02) = 0.000% HA ASN 29 - HE3 LYS+ 58 19.54 +/- 0.67 0.002% * 0.0763% (0.09 0.02 0.02) = 0.000% HA ARG+ 110 - HE3 LYS+ 58 52.71 +/- 9.11 0.000% * 0.2494% (0.29 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.37, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.42, support = 7.94, residual support = 269.5: T HA LYS+ 58 - HE2 LYS+ 58 2.92 +/- 0.53 99.323% * 98.8866% (0.42 7.94 269.48) = 100.000% kept T HA LYS+ 58 - HB2 ASP- 52 7.35 +/- 0.29 0.593% * 0.0225% (0.04 0.02 47.35) = 0.000% HA ASP- 70 - HE2 LYS+ 58 11.86 +/- 0.92 0.039% * 0.1281% (0.22 0.02 0.02) = 0.000% HB2 SER 67 - HE2 LYS+ 58 15.71 +/- 0.96 0.008% * 0.1597% (0.27 0.02 0.02) = 0.000% HA VAL 4 - HE2 LYS+ 58 17.51 +/- 0.89 0.004% * 0.2540% (0.43 0.02 0.02) = 0.000% HA ALA 65 - HE2 LYS+ 58 18.44 +/- 0.99 0.003% * 0.0898% (0.15 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 52 14.66 +/- 0.38 0.010% * 0.0230% (0.04 0.02 0.02) = 0.000% HA ASP- 30 - HE2 LYS+ 58 20.45 +/- 0.71 0.001% * 0.1490% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASP- 52 14.30 +/- 0.20 0.011% * 0.0116% (0.02 0.02 0.02) = 0.000% HB2 SER 67 - HB2 ASP- 52 16.27 +/- 0.49 0.005% * 0.0144% (0.02 0.02 0.02) = 0.000% HA ASP- 30 - HB2 ASP- 52 20.06 +/- 0.27 0.002% * 0.0135% (0.02 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 52 20.70 +/- 0.19 0.001% * 0.0081% (0.01 0.02 0.02) = 0.000% HA ARG+ 110 - HE2 LYS+ 58 51.78 +/- 8.69 0.000% * 0.2199% (0.37 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 52 50.27 +/-10.16 0.000% * 0.0199% (0.03 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 4.39, residual support = 269.5: O T HE2 LYS+ 58 - HE3 LYS+ 58 1.75 +/- 0.00 100.000% * 99.6865% (0.44 4.39 269.48) = 100.000% kept HD3 ARG+ 47 - HE3 LYS+ 58 16.88 +/- 1.12 0.000% * 0.0906% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 58 33.59 +/- 2.86 0.000% * 0.2228% (0.22 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2257 (2.94, 3.02, 41.54 ppm): 20 chemical-shift based assignments, quality = 0.435, support = 4.39, residual support = 269.5: O T HE3 LYS+ 58 - HE2 LYS+ 58 1.75 +/- 0.00 99.792% * 97.2691% (0.43 4.39 269.48) = 100.000% kept HB2 PHE 51 - HB2 ASP- 52 5.41 +/- 0.22 0.119% * 0.0400% (0.04 0.02 43.89) = 0.000% HB2 PHE 51 - HE2 LYS+ 58 8.68 +/- 0.56 0.007% * 0.4428% (0.43 0.02 76.10) = 0.000% HE3 LYS+ 58 - HB2 ASP- 52 6.19 +/- 0.71 0.071% * 0.0400% (0.04 0.02 47.35) = 0.000% HB2 ASP- 55 - HE2 LYS+ 58 12.16 +/- 0.89 0.001% * 0.3280% (0.32 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASP- 52 8.54 +/- 0.11 0.007% * 0.0296% (0.03 0.02 0.02) = 0.000% HB2 ASP- 63 - HE2 LYS+ 58 12.97 +/- 1.16 0.001% * 0.1006% (0.10 0.02 0.02) = 0.000% HG2 MET 26 - HE2 LYS+ 58 17.05 +/- 0.92 0.000% * 0.3773% (0.37 0.02 0.02) = 0.000% HB2 ASP- 70 - HE2 LYS+ 58 13.75 +/- 0.93 0.000% * 0.1006% (0.10 0.02 0.02) = 0.000% HB2 ASP- 30 - HE2 LYS+ 58 18.74 +/- 0.76 0.000% * 0.1006% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 33 - HE2 LYS+ 58 24.20 +/- 0.99 0.000% * 0.4428% (0.43 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASP- 52 16.13 +/- 0.62 0.000% * 0.0341% (0.03 0.02 0.02) = 0.000% HB3 PHE 16 - HE2 LYS+ 58 23.80 +/- 0.78 0.000% * 0.1394% (0.14 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ASP- 52 15.89 +/- 0.17 0.000% * 0.0091% (0.01 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ASP- 52 16.17 +/- 0.22 0.000% * 0.0091% (0.01 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASP- 52 22.86 +/- 0.69 0.000% * 0.0400% (0.04 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASP- 52 19.15 +/- 0.53 0.000% * 0.0126% (0.01 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ASP- 52 18.40 +/- 0.38 0.000% * 0.0091% (0.01 0.02 0.02) = 0.000% HB3 TYR 107 - HE2 LYS+ 58 46.94 +/- 7.12 0.000% * 0.4359% (0.43 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 ASP- 52 45.96 +/- 8.44 0.000% * 0.0394% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2258 (1.86, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.44, support = 6.96, residual support = 269.5: HB2 LYS+ 58 - HE2 LYS+ 58 2.47 +/- 0.48 96.803% * 98.0200% (0.44 6.96 269.48) = 99.999% kept HB2 LEU 50 - HE2 LYS+ 58 4.88 +/- 0.44 1.869% * 0.0563% (0.09 0.02 46.81) = 0.001% HB2 LYS+ 58 - HB2 ASP- 52 6.75 +/- 0.36 0.422% * 0.0255% (0.04 0.02 47.35) = 0.000% QB GLU- 60 - HE2 LYS+ 58 9.74 +/- 0.54 0.037% * 0.2690% (0.42 0.02 1.02) = 0.000% HB2 LEU 50 - HB2 ASP- 52 5.98 +/- 0.22 0.821% * 0.0051% (0.01 0.02 7.48) = 0.000% HB2 LYS+ 69 - HE2 LYS+ 58 14.08 +/- 0.90 0.004% * 0.2625% (0.41 0.02 0.02) = 0.000% QB GLU- 89 - HE2 LYS+ 58 14.97 +/- 1.06 0.004% * 0.1169% (0.18 0.02 0.02) = 0.000% QB LYS+ 32 - HE2 LYS+ 58 15.48 +/- 0.61 0.002% * 0.2065% (0.32 0.02 0.02) = 0.000% HB VAL 82 - HE2 LYS+ 58 17.40 +/- 0.37 0.001% * 0.2065% (0.32 0.02 0.02) = 0.000% HG3 PRO 17 - HE2 LYS+ 58 18.69 +/- 1.11 0.001% * 0.2173% (0.34 0.02 0.02) = 0.000% QB GLU- 60 - HB2 ASP- 52 12.77 +/- 0.19 0.009% * 0.0243% (0.04 0.02 0.02) = 0.000% HG3 PRO 17 - HB2 ASP- 52 13.45 +/- 0.68 0.008% * 0.0196% (0.03 0.02 0.02) = 0.000% HG3 GLU- 3 - HE2 LYS+ 58 16.39 +/- 0.85 0.002% * 0.0563% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB2 ASP- 52 14.59 +/- 0.44 0.004% * 0.0237% (0.04 0.02 0.02) = 0.000% HB VAL 39 - HE2 LYS+ 58 21.13 +/- 0.59 0.000% * 0.1384% (0.22 0.02 0.02) = 0.000% QB LYS+ 32 - HB2 ASP- 52 15.46 +/- 0.33 0.003% * 0.0187% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HB2 ASP- 52 16.62 +/- 0.38 0.002% * 0.0187% (0.03 0.02 0.02) = 0.000% QB GLU- 98 - HE2 LYS+ 58 23.78 +/- 2.04 0.000% * 0.1839% (0.29 0.02 0.02) = 0.000% QB GLU- 89 - HB2 ASP- 52 16.29 +/- 1.01 0.002% * 0.0106% (0.02 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 ASP- 52 14.41 +/- 0.32 0.005% * 0.0051% (0.01 0.02 0.02) = 0.000% HB VAL 39 - HB2 ASP- 52 19.62 +/- 0.64 0.001% * 0.0125% (0.02 0.02 0.02) = 0.000% QB GLU- 101 - HE2 LYS+ 58 29.15 +/- 2.98 0.000% * 0.0791% (0.12 0.02 0.02) = 0.000% QB GLU- 98 - HB2 ASP- 52 25.73 +/- 1.68 0.000% * 0.0166% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HB2 ASP- 52 30.13 +/- 2.92 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2259 (1.57, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.317, support = 6.31, residual support = 269.5: O QD LYS+ 58 - HE2 LYS+ 58 2.45 +/- 0.07 88.496% * 56.1663% (0.32 6.29 269.48) = 94.350% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.83 +/- 0.29 7.006% * 42.4722% (0.23 6.72 269.48) = 5.648% kept QD LYS+ 58 - HB2 ASP- 52 4.22 +/- 0.28 3.862% * 0.0161% (0.03 0.02 47.35) = 0.001% HB2 LEU 57 - HE2 LYS+ 58 7.81 +/- 0.66 0.107% * 0.1295% (0.23 0.02 192.43) = 0.000% HG LEU 61 - HE2 LYS+ 58 8.38 +/- 1.12 0.073% * 0.0760% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ASP- 52 6.24 +/- 0.20 0.334% * 0.0114% (0.02 0.02 47.35) = 0.000% QD LYS+ 69 - HE2 LYS+ 58 12.72 +/- 0.99 0.005% * 0.2207% (0.40 0.02 0.02) = 0.000% HB3 GLN 49 - HE2 LYS+ 58 9.88 +/- 0.98 0.026% * 0.0431% (0.08 0.02 0.02) = 0.000% QD LYS+ 66 - HE2 LYS+ 58 10.57 +/- 0.93 0.016% * 0.0380% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 69 - HE2 LYS+ 58 13.98 +/- 0.92 0.003% * 0.1012% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 47 - HE2 LYS+ 58 15.25 +/- 1.03 0.002% * 0.1690% (0.30 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 ASP- 52 9.75 +/- 0.21 0.023% * 0.0117% (0.02 0.02 15.01) = 0.000% HG LEU 61 - HB2 ASP- 52 10.45 +/- 0.45 0.015% * 0.0069% (0.01 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 ASP- 52 10.09 +/- 0.84 0.021% * 0.0039% (0.01 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HE2 LYS+ 58 19.66 +/- 0.94 0.000% * 0.2207% (0.40 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 ASP- 52 13.51 +/- 0.75 0.003% * 0.0199% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 ASP- 52 13.91 +/- 0.38 0.003% * 0.0091% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE2 LYS+ 58 20.49 +/- 0.66 0.000% * 0.0760% (0.14 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HB2 ASP- 52 16.94 +/- 0.44 0.001% * 0.0153% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 ASP- 52 17.87 +/- 0.62 0.001% * 0.0199% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 ASP- 52 13.49 +/- 0.24 0.003% * 0.0034% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 ASP- 52 16.78 +/- 0.59 0.001% * 0.0069% (0.01 0.02 0.02) = 0.000% T QB ARG+ 115 - HE2 LYS+ 58 56.04 +/-11.57 0.000% * 0.1493% (0.27 0.02 0.02) = 0.000% T QB ARG+ 115 - HB2 ASP- 52 54.15 +/-13.11 0.000% * 0.0135% (0.02 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2260 (1.44, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.309, support = 6.4, residual support = 269.5: HB3 LYS+ 58 - HE2 LYS+ 58 3.83 +/- 0.29 23.903% * 74.1115% (0.44 6.72 269.48) = 51.450% kept O HG2 LYS+ 58 - HE2 LYS+ 58 3.16 +/- 0.37 66.527% * 25.1251% (0.17 6.06 269.48) = 48.547% kept HG2 LYS+ 58 - HB2 ASP- 52 4.89 +/- 0.56 7.918% * 0.0075% (0.02 0.02 47.35) = 0.002% HB3 LYS+ 58 - HB2 ASP- 52 6.24 +/- 0.20 1.148% * 0.0199% (0.04 0.02 47.35) = 0.001% HG2 ARG+ 78 - HB2 ASP- 52 7.74 +/- 0.34 0.320% * 0.0196% (0.04 0.02 2.78) = 0.000% HG2 ARG+ 78 - HE2 LYS+ 58 11.87 +/- 0.79 0.028% * 0.2164% (0.43 0.02 0.02) = 0.000% HG12 ILE 79 - HE2 LYS+ 58 11.58 +/- 0.59 0.030% * 0.0753% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE2 LYS+ 58 13.13 +/- 0.94 0.014% * 0.0551% (0.11 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 ASP- 52 9.40 +/- 0.29 0.096% * 0.0068% (0.01 0.02 0.02) = 0.000% HG13 ILE 9 - HE2 LYS+ 58 18.17 +/- 0.57 0.002% * 0.2208% (0.44 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 ASP- 52 14.52 +/- 0.56 0.007% * 0.0199% (0.04 0.02 0.02) = 0.000% QB ALA 13 - HE2 LYS+ 58 19.35 +/- 0.29 0.001% * 0.1075% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 ASP- 52 15.50 +/- 0.17 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% QB ALA 13 - HB2 ASP- 52 17.55 +/- 0.28 0.002% * 0.0097% (0.02 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2261 (1.33, 3.02, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.402, support = 6.29, residual support = 269.5: O HG3 LYS+ 58 - HE2 LYS+ 58 3.24 +/- 0.67 59.181% * 63.6753% (0.44 6.18 269.48) = 80.883% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.83 +/- 0.29 25.336% * 35.1421% (0.23 6.72 269.48) = 19.111% kept HG3 LYS+ 58 - HB2 ASP- 52 4.16 +/- 0.21 13.967% * 0.0186% (0.04 0.02 47.35) = 0.006% HB3 LYS+ 58 - HB2 ASP- 52 6.24 +/- 0.20 1.306% * 0.0095% (0.02 0.02 47.35) = 0.000% QG2 THR 10 - HE2 LYS+ 58 12.24 +/- 0.40 0.023% * 0.0689% (0.15 0.02 0.02) = 0.000% HB3 LEU 28 - HE2 LYS+ 58 14.13 +/- 0.97 0.011% * 0.0923% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 9.86 +/- 0.27 0.088% * 0.0062% (0.01 0.02 0.02) = 0.000% HB3 LEU 35 - HE2 LYS+ 58 17.70 +/- 0.48 0.003% * 0.1720% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 47 - HE2 LYS+ 58 14.18 +/- 1.09 0.012% * 0.0361% (0.08 0.02 0.02) = 0.000% HG12 ILE 48 - HE2 LYS+ 58 14.44 +/- 0.65 0.010% * 0.0407% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 20 - HE2 LYS+ 58 19.26 +/- 0.57 0.001% * 0.2041% (0.44 0.02 0.02) = 0.000% QG LYS+ 92 - HE2 LYS+ 58 16.76 +/- 3.01 0.007% * 0.0361% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE2 LYS+ 58 17.41 +/- 0.61 0.003% * 0.0923% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 21 - HE2 LYS+ 58 19.94 +/- 0.71 0.001% * 0.1083% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 ASP- 52 13.26 +/- 0.44 0.015% * 0.0083% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 ASP- 52 15.45 +/- 0.42 0.006% * 0.0184% (0.04 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 ASP- 52 16.13 +/- 0.36 0.005% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 ASP- 52 15.50 +/- 0.61 0.006% * 0.0098% (0.02 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 ASP- 52 15.38 +/- 0.70 0.006% * 0.0083% (0.02 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 ASP- 52 15.06 +/- 0.32 0.007% * 0.0037% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 ASP- 52 15.70 +/- 0.65 0.005% * 0.0033% (0.01 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 ASP- 52 20.13 +/- 2.64 0.002% * 0.0033% (0.01 0.02 0.02) = 0.000% QG LYS+ 120 - HE2 LYS+ 58 66.81 +/-16.22 0.000% * 0.1720% (0.37 0.02 0.02) = 0.000% QG LYS+ 109 - HE2 LYS+ 58 44.50 +/- 7.50 0.000% * 0.0361% (0.08 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 ASP- 52 64.96 +/-17.62 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 ASP- 52 43.32 +/- 8.92 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2262 (1.85, 1.58, 27.63 ppm): 22 chemical-shift based assignments, quality = 0.765, support = 5.87, residual support = 257.0: O HB2 LYS+ 58 - QD LYS+ 58 2.59 +/- 0.41 76.799% * 73.3156% (0.80 6.15 269.48) = 95.362% kept HB2 LEU 50 - QD LYS+ 58 3.76 +/- 0.84 11.539% * 23.6523% (0.49 3.27 46.81) = 4.622% QB GLU- 60 - HG2 ARG+ 47 5.08 +/- 0.86 2.270% * 0.1497% (0.50 0.02 0.30) = 0.006% QB GLU- 89 - HG2 ARG+ 47 4.45 +/- 0.75 8.031% * 0.0334% (0.11 0.02 0.02) = 0.005% HB VAL 82 - HG2 ARG+ 47 6.85 +/- 0.91 1.015% * 0.2447% (0.82 0.02 45.79) = 0.004% QB LYS+ 32 - HG2 ARG+ 47 7.50 +/- 0.45 0.182% * 0.2447% (0.82 0.02 0.02) = 0.001% QB GLU- 60 - QD LYS+ 58 9.02 +/- 0.18 0.060% * 0.1667% (0.56 0.02 1.02) = 0.000% HG2 LYS+ 32 - HG2 ARG+ 47 10.38 +/- 0.59 0.024% * 0.1015% (0.34 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 ARG+ 47 11.94 +/- 0.57 0.012% * 0.1299% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 ARG+ 47 13.12 +/- 0.94 0.006% * 0.2142% (0.72 0.02 0.02) = 0.000% QB LYS+ 32 - QD LYS+ 58 13.48 +/- 0.61 0.005% * 0.2724% (0.92 0.02 0.02) = 0.000% HB VAL 39 - HG2 ARG+ 47 10.30 +/- 0.55 0.027% * 0.0432% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD LYS+ 58 12.58 +/- 1.52 0.006% * 0.1556% (0.52 0.02 0.02) = 0.000% HG3 PRO 17 - QD LYS+ 58 15.17 +/- 1.02 0.003% * 0.2742% (0.92 0.02 0.02) = 0.000% HB VAL 82 - QD LYS+ 58 14.88 +/- 0.49 0.003% * 0.2724% (0.92 0.02 0.02) = 0.000% QB GLU- 98 - HG2 ARG+ 47 15.82 +/- 2.52 0.005% * 0.0686% (0.23 0.02 0.02) = 0.000% QB GLU- 89 - QD LYS+ 58 13.20 +/- 0.96 0.008% * 0.0372% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD LYS+ 58 15.59 +/- 1.05 0.002% * 0.1130% (0.38 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 ARG+ 47 19.25 +/- 0.64 0.001% * 0.2463% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 ARG+ 47 21.38 +/- 0.74 0.000% * 0.1398% (0.47 0.02 0.02) = 0.000% HB VAL 39 - QD LYS+ 58 18.11 +/- 0.63 0.001% * 0.0481% (0.16 0.02 0.02) = 0.000% QB GLU- 98 - QD LYS+ 58 21.39 +/- 1.92 0.000% * 0.0764% (0.26 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.33, 1.58, 27.63 ppm): 26 chemical-shift based assignments, quality = 0.6, support = 5.11, residual support = 240.8: O HG3 LYS+ 58 - QD LYS+ 58 2.29 +/- 0.11 16.922% * 83.7238% (0.92 5.20 269.48) = 58.262% kept O HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 80.612% * 12.5854% (0.15 4.97 200.85) = 41.722% kept O HB3 LYS+ 58 - QD LYS+ 58 3.20 +/- 0.22 2.362% * 0.1636% (0.47 0.02 269.48) = 0.016% HG12 ILE 48 - HG2 ARG+ 47 5.95 +/- 0.83 0.072% * 0.0572% (0.16 0.02 45.11) = 0.000% QG LYS+ 92 - HG2 ARG+ 47 7.74 +/- 1.08 0.017% * 0.0506% (0.15 0.02 0.02) = 0.000% HB3 LEU 35 - HG2 ARG+ 47 9.95 +/- 0.32 0.002% * 0.2415% (0.69 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 9.71 +/- 0.95 0.003% * 0.1296% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 47 9.58 +/- 0.33 0.003% * 0.0967% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 58 9.98 +/- 0.55 0.003% * 0.1077% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 12.05 +/- 0.77 0.001% * 0.1469% (0.42 0.02 0.02) = 0.000% HB3 LEU 28 - QD LYS+ 58 12.55 +/- 1.11 0.001% * 0.1443% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 47 14.22 +/- 0.71 0.000% * 0.2891% (0.83 0.02 0.02) = 0.000% HB3 LEU 35 - QD LYS+ 58 15.06 +/- 0.46 0.000% * 0.2688% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD LYS+ 58 16.04 +/- 0.53 0.000% * 0.3190% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD LYS+ 58 14.33 +/- 0.54 0.000% * 0.1443% (0.41 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 58 12.60 +/- 0.73 0.001% * 0.0637% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD LYS+ 58 12.51 +/- 0.89 0.001% * 0.0564% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 47 16.21 +/- 0.35 0.000% * 0.2866% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 58 16.63 +/- 0.82 0.000% * 0.1693% (0.49 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 58 15.49 +/- 2.42 0.000% * 0.0564% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 16.22 +/- 0.31 0.000% * 0.1296% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 47 21.77 +/- 0.36 0.000% * 0.1521% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 36.87 +/- 7.50 0.000% * 0.0506% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - QD LYS+ 58 58.80 +/-14.91 0.000% * 0.2688% (0.77 0.02 0.02) = 0.000% QG LYS+ 109 - QD LYS+ 58 39.12 +/- 7.13 0.000% * 0.0564% (0.16 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 ARG+ 47 62.43 +/-12.26 0.000% * 0.2415% (0.69 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2264 (6.83, 2.94, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 3.0, residual support = 18.8: QE TYR 77 - HE3 LYS+ 58 3.75 +/- 0.53 100.000% *100.0000% (0.42 3.00 18.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.33, support = 3.06, residual support = 16.8: T QE TYR 77 - HE2 LYS+ 58 3.88 +/- 0.96 24.251% * 91.1122% (0.42 3.00 18.81) = 76.646% kept T QE TYR 77 - HB2 ASP- 52 2.71 +/- 0.31 75.749% * 8.8878% (0.04 3.24 10.23) = 23.354% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2266 (4.77, 3.02, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2267 (4.63, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.373, support = 6.93, residual support = 200.8: O T HA ARG+ 47 - HG2 ARG+ 47 2.35 +/- 0.49 99.799% * 95.2580% (0.37 6.93 200.85) = 100.000% kept HA LEU 61 - QD LYS+ 58 8.48 +/- 0.88 0.106% * 0.1703% (0.23 0.02 0.02) = 0.000% HA LEU 61 - HG2 ARG+ 47 9.37 +/- 0.94 0.061% * 0.1530% (0.21 0.02 0.02) = 0.000% HA THR 42 - HG2 ARG+ 47 12.11 +/- 0.44 0.011% * 0.4912% (0.67 0.02 0.02) = 0.000% HA PRO 17 - QD LYS+ 58 14.95 +/- 0.59 0.004% * 0.5704% (0.77 0.02 0.02) = 0.000% T HA ARG+ 47 - QD LYS+ 58 13.56 +/- 0.49 0.006% * 0.3062% (0.41 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.62 +/- 0.49 0.002% * 0.5803% (0.79 0.02 0.02) = 0.000% HA SER 67 - QD LYS+ 58 13.68 +/- 1.50 0.007% * 0.1703% (0.23 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 16.52 +/- 0.40 0.002% * 0.5124% (0.69 0.02 0.02) = 0.000% T HA ASP- 15 - QD LYS+ 58 18.01 +/- 0.97 0.001% * 0.6460% (0.87 0.02 0.02) = 0.000% HA THR 42 - QD LYS+ 58 21.53 +/- 0.61 0.000% * 0.5468% (0.74 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 17.72 +/- 0.65 0.001% * 0.1530% (0.21 0.02 0.02) = 0.000% HA TRP 117 - QD LYS+ 58 59.09 +/-13.85 0.000% * 0.2329% (0.32 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 61.32 +/-11.59 0.000% * 0.2093% (0.28 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2268 (4.77, 1.58, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2269 (6.85, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 3.0, residual support = 18.8: QE TYR 77 - QD LYS+ 58 2.14 +/- 0.43 99.856% * 98.6519% (0.80 3.00 18.81) = 99.999% kept HE22 GLN 56 - QD LYS+ 58 7.62 +/- 0.94 0.142% * 0.3989% (0.49 0.02 0.02) = 0.001% QE TYR 77 - HG2 ARG+ 47 15.21 +/- 0.51 0.002% * 0.5908% (0.72 0.02 0.02) = 0.000% HE22 GLN 56 - HG2 ARG+ 47 20.96 +/- 1.01 0.000% * 0.3584% (0.44 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 8.91, residual support = 269.5: HN LYS+ 58 - QD LYS+ 58 3.96 +/- 0.79 99.368% * 99.6537% (0.92 8.91 269.48) = 99.999% kept HN LYS+ 58 - HG2 ARG+ 47 11.81 +/- 0.58 0.223% * 0.2010% (0.83 0.02 0.02) = 0.000% HN THR 10 - HG2 ARG+ 47 11.54 +/- 0.23 0.243% * 0.0687% (0.28 0.02 0.02) = 0.000% HN THR 10 - QD LYS+ 58 12.25 +/- 0.31 0.166% * 0.0765% (0.32 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 4.65, residual support = 47.3: HN ASP- 52 - QD LYS+ 58 4.13 +/- 0.97 78.975% * 97.1077% (0.80 4.66 47.35) = 99.939% kept HN ASP- 90 - HG2 ARG+ 47 6.43 +/- 1.58 16.721% * 0.2103% (0.40 0.02 0.02) = 0.046% HN ASP- 93 - HG2 ARG+ 47 7.77 +/- 0.76 3.630% * 0.2967% (0.57 0.02 0.02) = 0.014% HN ASP- 70 - QD LYS+ 58 11.49 +/- 1.56 0.575% * 0.1337% (0.26 0.02 0.02) = 0.001% HN ASP- 52 - HG2 ARG+ 47 15.83 +/- 0.44 0.042% * 0.3747% (0.72 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 58 17.64 +/- 0.74 0.021% * 0.3303% (0.64 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 58 17.37 +/- 1.88 0.020% * 0.2341% (0.45 0.02 0.02) = 0.000% HN ASP- 70 - HG2 ARG+ 47 18.90 +/- 0.73 0.016% * 0.1201% (0.23 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 58 46.66 +/- 8.81 0.000% * 0.4798% (0.92 0.02 0.02) = 0.000% HN THR 111 - HG2 ARG+ 47 45.05 +/- 8.59 0.000% * 0.4310% (0.83 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 58 54.71 +/-11.82 0.000% * 0.1484% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 ARG+ 47 55.52 +/-10.28 0.000% * 0.1333% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.635, support = 3.47, residual support = 46.8: HN LEU 50 - QD LYS+ 58 5.51 +/- 0.38 79.742% * 94.4753% (0.64 3.47 46.81) = 99.931% kept HN ASN 88 - HG2 ARG+ 47 8.24 +/- 1.47 15.801% * 0.1981% (0.23 0.02 0.02) = 0.042% HN LEU 50 - HG2 ARG+ 47 9.41 +/- 0.53 3.225% * 0.4895% (0.57 0.02 0.02) = 0.021% HN THR 11 - HG2 ARG+ 47 12.45 +/- 0.34 0.586% * 0.4035% (0.47 0.02 0.02) = 0.003% HN VAL 4 - QD LYS+ 58 15.86 +/- 1.24 0.143% * 0.7115% (0.83 0.02 0.02) = 0.001% HN THR 11 - QD LYS+ 58 15.24 +/- 0.44 0.177% * 0.4491% (0.52 0.02 0.02) = 0.001% HN GLU- 98 - HG2 ARG+ 47 16.98 +/- 2.42 0.165% * 0.0964% (0.11 0.02 0.02) = 0.000% HN GLU- 3 - QD LYS+ 58 17.94 +/- 1.33 0.067% * 0.1570% (0.18 0.02 0.02) = 0.000% HN ASN 88 - QD LYS+ 58 19.61 +/- 0.97 0.040% * 0.2206% (0.26 0.02 0.02) = 0.000% HN ASP- 104 - HG2 ARG+ 47 28.53 +/- 5.66 0.012% * 0.7063% (0.82 0.02 0.02) = 0.000% HN VAL 4 - HG2 ARG+ 47 24.88 +/- 0.53 0.009% * 0.6391% (0.75 0.02 0.02) = 0.000% HN ASP- 105 - HG2 ARG+ 47 31.09 +/- 6.48 0.008% * 0.1981% (0.23 0.02 0.02) = 0.000% HN GLU- 98 - QD LYS+ 58 23.15 +/- 1.63 0.015% * 0.1074% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - QD LYS+ 58 33.87 +/- 4.22 0.002% * 0.7863% (0.92 0.02 0.02) = 0.000% HN GLU- 3 - HG2 ARG+ 47 26.65 +/- 0.56 0.006% * 0.1410% (0.16 0.02 0.02) = 0.000% HN ASP- 105 - QD LYS+ 58 36.03 +/- 5.01 0.001% * 0.2206% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.15 A, kept and volume modified. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.16, residual support = 76.1: HA PHE 51 - HG3 LYS+ 58 3.25 +/- 0.37 99.842% * 99.5706% (0.91 5.16 76.10) = 100.000% kept HA LEU 7 - HG3 LYS+ 58 9.98 +/- 0.34 0.146% * 0.3059% (0.72 0.02 0.02) = 0.000% HA THR 11 - HG3 LYS+ 58 15.01 +/- 0.40 0.011% * 0.1235% (0.29 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 3.0, residual support = 18.8: QE TYR 77 - HG3 LYS+ 58 2.14 +/- 0.21 99.978% * 99.2185% (0.61 3.00 18.81) = 100.000% kept HE22 GLN 56 - HG3 LYS+ 58 9.48 +/- 1.05 0.022% * 0.7815% (0.72 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.25, residual support = 47.4: HN ASP- 52 - HG3 LYS+ 58 4.06 +/- 0.36 99.853% * 98.9928% (0.82 6.25 47.35) = 100.000% kept HN ASP- 70 - HG3 LYS+ 58 12.91 +/- 0.49 0.122% * 0.1015% (0.26 0.02 0.02) = 0.000% HN ASP- 90 - HG3 LYS+ 58 18.61 +/- 2.18 0.015% * 0.1777% (0.46 0.02 0.02) = 0.000% HN ASP- 93 - HG3 LYS+ 58 19.16 +/- 0.85 0.010% * 0.2508% (0.65 0.02 0.02) = 0.000% HN THR 111 - HG3 LYS+ 58 51.46 +/- 9.92 0.000% * 0.3644% (0.94 0.02 0.02) = 0.000% HN ARG+ 115 - HG3 LYS+ 58 60.58 +/-13.23 0.000% * 0.1127% (0.29 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.35, residual support = 269.5: HN LYS+ 58 - HG3 LYS+ 58 3.47 +/- 0.34 99.942% * 99.9270% (0.94 9.35 269.48) = 100.000% kept HN THR 10 - HG3 LYS+ 58 12.20 +/- 0.36 0.058% * 0.0730% (0.32 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.52, residual support = 76.1: T HA PHE 51 - HG2 LYS+ 58 3.04 +/- 0.81 99.924% * 99.5988% (0.91 5.52 76.10) = 100.000% kept HA LEU 7 - HG2 LYS+ 58 11.00 +/- 0.89 0.065% * 0.2858% (0.72 0.02 0.02) = 0.000% HA THR 11 - HG2 LYS+ 58 15.14 +/- 0.87 0.011% * 0.1154% (0.29 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 3.0, residual support = 18.8: QE TYR 77 - HG2 LYS+ 58 3.08 +/- 0.19 99.528% * 99.2186% (0.61 3.00 18.81) = 99.996% kept HE22 GLN 56 - HG2 LYS+ 58 8.51 +/- 1.34 0.472% * 0.7814% (0.72 0.02 0.02) = 0.004% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.24, residual support = 47.4: HN ASP- 52 - HG2 LYS+ 58 3.82 +/- 0.41 99.931% * 98.9907% (0.82 6.24 47.35) = 100.000% kept HN ASP- 70 - HG2 LYS+ 58 14.00 +/- 0.43 0.050% * 0.1017% (0.26 0.02 0.02) = 0.000% HN ASP- 90 - HG2 LYS+ 58 18.24 +/- 2.27 0.011% * 0.1781% (0.46 0.02 0.02) = 0.000% HN ASP- 93 - HG2 LYS+ 58 19.19 +/- 0.96 0.007% * 0.2514% (0.65 0.02 0.02) = 0.000% HN THR 111 - HG2 LYS+ 58 52.23 +/- 9.78 0.000% * 0.3651% (0.94 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 LYS+ 58 61.34 +/-13.05 0.000% * 0.1129% (0.29 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 8.96, residual support = 269.5: HN LYS+ 58 - HG2 LYS+ 58 2.86 +/- 0.34 99.986% * 99.9238% (0.94 8.96 269.48) = 100.000% kept HN THR 10 - HG2 LYS+ 58 12.63 +/- 0.95 0.014% * 0.0762% (0.32 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2281 (6.89, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 8.24, residual support = 90.9: HN GLY 59 - HB3 LYS+ 58 3.31 +/- 0.08 99.901% * 99.8967% (0.65 8.24 90.94) = 100.000% kept HE22 GLN 56 - HB3 LYS+ 58 10.82 +/- 0.90 0.099% * 0.1033% (0.28 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 2282 (9.49, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 9.92, residual support = 269.5: O HN LYS+ 58 - HB3 LYS+ 58 2.43 +/- 0.12 99.992% * 99.9311% (0.81 9.92 269.48) = 100.000% kept HN THR 10 - HB3 LYS+ 58 11.70 +/- 0.24 0.008% * 0.0689% (0.28 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2283 (9.49, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 10.0, residual support = 269.5: O HN LYS+ 58 - HB2 LYS+ 58 3.60 +/- 0.05 99.961% * 99.9317% (0.81 10.00 269.48) = 100.000% kept HN THR 10 - HB2 LYS+ 58 13.36 +/- 0.23 0.039% * 0.0683% (0.28 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2284 (8.72, 1.86, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.366, support = 0.02, residual support = 0.02: HN LYS+ 32 - HB2 LYS+ 58 14.79 +/- 0.41 28.654% * 35.4890% (0.39 0.02 0.02) = 39.537% kept HN ALA 81 - HB2 LYS+ 58 13.20 +/- 0.28 56.601% * 14.4287% (0.16 0.02 0.02) = 31.753% kept HN LYS+ 20 - HB2 LYS+ 58 16.53 +/- 0.29 14.744% * 50.0823% (0.56 0.02 0.02) = 28.710% kept Distance limit 4.93 A violated in 20 structures by 7.07 A, eliminated. Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 8.37, residual support = 90.9: HN GLY 59 - HB2 LYS+ 58 4.17 +/- 0.09 99.521% * 99.8984% (0.65 8.37 90.94) = 100.000% kept HE22 GLN 56 - HB2 LYS+ 58 10.43 +/- 0.90 0.479% * 0.1016% (0.28 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2286 (9.49, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 10.0, residual support = 269.5: O HN LYS+ 58 - HA LYS+ 58 2.91 +/- 0.02 99.992% * 99.9317% (0.70 10.00 269.48) = 100.000% kept HN THR 10 - HA LYS+ 58 14.12 +/- 0.22 0.008% * 0.0683% (0.24 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2287 (6.88, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.37, support = 9.54, residual support = 90.9: O HN GLY 59 - HA LYS+ 58 3.47 +/- 0.02 99.456% * 99.7588% (0.37 9.54 90.94) = 99.999% kept HE22 GLN 56 - HA LYS+ 58 8.60 +/- 0.80 0.544% * 0.2412% (0.43 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2288 (6.88, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 4.71, residual support = 24.7: O HN GLY 59 - HA1 GLY 59 2.95 +/- 0.01 99.981% * 99.5127% (0.50 4.71 24.69) = 100.000% kept HE22 GLN 56 - HA1 GLY 59 12.49 +/- 0.70 0.019% * 0.4873% (0.57 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.49, 4.40, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 4.08, residual support = 29.9: O HN GLU- 60 - HA1 GLY 59 2.51 +/- 0.09 99.994% * 98.9828% (0.94 4.08 29.95) = 100.000% kept HN LEU 68 - HA1 GLY 59 15.67 +/- 0.29 0.002% * 0.4842% (0.94 0.02 0.02) = 0.000% HN ASN 12 - HA1 GLY 59 15.42 +/- 0.56 0.002% * 0.4480% (0.87 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 59 14.73 +/- 1.00 0.003% * 0.0850% (0.17 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 5.1, residual support = 24.7: O HN GLY 59 - HA2 GLY 59 2.39 +/- 0.04 99.995% * 99.8331% (0.74 5.10 24.69) = 100.000% kept HE22 GLN 56 - HA2 GLY 59 12.43 +/- 0.66 0.005% * 0.1669% (0.32 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2291 (8.49, 3.68, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 4.26, residual support = 29.9: O HN GLU- 60 - HA2 GLY 59 2.74 +/- 0.10 99.983% * 99.0260% (0.93 4.26 29.95) = 100.000% kept HN ASN 12 - HA2 GLY 59 14.08 +/- 0.66 0.006% * 0.4290% (0.86 0.02 0.02) = 0.000% HN LEU 68 - HA2 GLY 59 16.65 +/- 0.23 0.002% * 0.4636% (0.93 0.02 0.02) = 0.000% HN GLU- 89 - HA2 GLY 59 13.31 +/- 1.04 0.009% * 0.0814% (0.16 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2292 (1.85, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.593, support = 4.43, residual support = 46.4: QB GLU- 60 - HA2 GLY 59 4.14 +/- 0.05 83.577% * 26.2195% (0.53 3.59 29.95) = 72.984% kept HB2 LYS+ 58 - HA2 GLY 59 5.80 +/- 0.10 11.177% * 72.5048% (0.78 6.72 90.94) = 26.990% kept HB2 LEU 50 - HA2 GLY 59 6.68 +/- 0.30 4.959% * 0.1462% (0.53 0.02 12.70) = 0.024% HB VAL 82 - HA2 GLY 59 12.48 +/- 0.67 0.121% * 0.2577% (0.93 0.02 0.02) = 0.001% QB LYS+ 32 - HA2 GLY 59 12.91 +/- 0.44 0.094% * 0.2577% (0.93 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA2 GLY 59 15.68 +/- 0.51 0.029% * 0.1158% (0.42 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 59 18.61 +/- 0.65 0.010% * 0.2582% (0.93 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 59 18.55 +/- 0.32 0.010% * 0.1359% (0.49 0.02 0.02) = 0.000% HB VAL 39 - HA2 GLY 59 17.40 +/- 0.68 0.016% * 0.0398% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HA2 GLY 59 21.10 +/- 2.20 0.007% * 0.0644% (0.23 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2293 (0.94, 3.68, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 5.58, residual support = 143.5: T HG LEU 57 - HA2 GLY 59 2.84 +/- 0.45 99.673% * 98.9365% (0.88 5.58 143.47) = 100.000% kept QG2 THR 10 - HA2 GLY 59 10.13 +/- 0.46 0.101% * 0.3522% (0.87 0.02 0.02) = 0.000% QG1 VAL 73 - HA2 GLY 59 8.86 +/- 0.31 0.192% * 0.0507% (0.13 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HA2 GLY 59 16.45 +/- 0.71 0.004% * 0.3618% (0.90 0.02 0.02) = 0.000% QG1 VAL 39 - HA2 GLY 59 13.78 +/- 0.81 0.018% * 0.0507% (0.13 0.02 0.02) = 0.000% QG1 VAL 97 - HA2 GLY 59 17.86 +/- 1.97 0.010% * 0.0507% (0.13 0.02 0.02) = 0.000% QD1 LEU 37 - HA2 GLY 59 20.21 +/- 0.51 0.001% * 0.1973% (0.49 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.857, support = 5.37, residual support = 143.5: T QD1 LEU 57 - HA2 GLY 59 2.94 +/- 0.15 99.536% * 98.3956% (0.86 5.37 143.47) = 99.998% kept QD1 ILE 79 - HA2 GLY 59 8.10 +/- 0.33 0.236% * 0.3665% (0.86 0.02 0.02) = 0.001% QG1 VAL 82 - HA2 GLY 59 9.13 +/- 0.56 0.121% * 0.3665% (0.86 0.02 0.02) = 0.000% QG2 VAL 73 - HA2 GLY 59 10.68 +/- 0.30 0.045% * 0.3756% (0.88 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 59 10.13 +/- 0.46 0.062% * 0.1291% (0.30 0.02 0.02) = 0.000% QG2 VAL 4 - HA2 GLY 59 20.27 +/- 0.26 0.001% * 0.3665% (0.86 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 7.01, residual support = 143.5: T QD2 LEU 57 - HA2 GLY 59 2.81 +/- 0.45 100.000% *100.0000% (0.88 7.01 143.47) = 100.000% kept Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2296 (1.85, 4.40, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.674, support = 4.7, residual support = 63.7: T HB2 LYS+ 58 - HA1 GLY 59 4.94 +/- 0.12 32.018% * 68.5995% (0.79 5.59 90.94) = 55.306% kept QB GLU- 60 - HA1 GLY 59 4.46 +/- 0.08 59.215% * 29.9490% (0.53 3.60 29.95) = 44.656% kept HB2 LEU 50 - HA1 GLY 59 6.25 +/- 0.35 8.521% * 0.1664% (0.53 0.02 12.70) = 0.036% QB LYS+ 32 - HA1 GLY 59 13.04 +/- 0.33 0.095% * 0.2932% (0.94 0.02 0.02) = 0.001% HB VAL 82 - HA1 GLY 59 13.73 +/- 0.64 0.072% * 0.2932% (0.94 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA1 GLY 59 15.57 +/- 0.47 0.033% * 0.1317% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA1 GLY 59 17.31 +/- 0.43 0.017% * 0.1546% (0.50 0.02 0.02) = 0.000% HG3 PRO 17 - HA1 GLY 59 19.65 +/- 0.64 0.008% * 0.2938% (0.94 0.02 0.02) = 0.000% HB VAL 39 - HA1 GLY 59 18.23 +/- 0.60 0.013% * 0.0453% (0.15 0.02 0.02) = 0.000% QB GLU- 98 - HA1 GLY 59 20.67 +/- 2.09 0.008% * 0.0733% (0.24 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2297 (0.94, 4.40, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.892, support = 5.18, residual support = 143.5: T HG LEU 57 - HA1 GLY 59 4.06 +/- 0.45 97.751% * 98.8564% (0.89 5.18 143.47) = 99.998% kept QG2 THR 10 - HA1 GLY 59 11.16 +/- 0.37 0.310% * 0.3788% (0.89 0.02 0.02) = 0.001% QG1 VAL 73 - HA1 GLY 59 8.24 +/- 0.31 1.765% * 0.0546% (0.13 0.02 0.02) = 0.001% T HG3 ARG+ 74 - HA1 GLY 59 15.54 +/- 0.84 0.039% * 0.3891% (0.91 0.02 0.02) = 0.000% QG1 VAL 39 - HA1 GLY 59 14.48 +/- 0.69 0.072% * 0.0546% (0.13 0.02 0.02) = 0.000% QG1 VAL 97 - HA1 GLY 59 17.43 +/- 1.85 0.055% * 0.0546% (0.13 0.02 0.02) = 0.000% QD1 LEU 37 - HA1 GLY 59 20.53 +/- 0.43 0.008% * 0.2121% (0.50 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 4.67, residual support = 143.5: T QD1 LEU 57 - HA1 GLY 59 4.22 +/- 0.55 96.247% * 98.1620% (0.87 4.68 143.47) = 99.984% kept QD1 ILE 79 - HA1 GLY 59 8.10 +/- 0.25 2.252% * 0.4199% (0.87 0.02 0.02) = 0.010% QG1 VAL 82 - HA1 GLY 59 10.14 +/- 0.55 0.611% * 0.4199% (0.87 0.02 0.02) = 0.003% QG2 VAL 73 - HA1 GLY 59 10.27 +/- 0.30 0.558% * 0.4303% (0.89 0.02 0.02) = 0.003% QG2 THR 10 - HA1 GLY 59 11.16 +/- 0.37 0.322% * 0.1479% (0.31 0.02 0.02) = 0.001% QG2 VAL 4 - HA1 GLY 59 19.80 +/- 0.27 0.011% * 0.4199% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 6.53, residual support = 143.5: T QD2 LEU 57 - HA1 GLY 59 3.94 +/- 0.31 100.000% *100.0000% (0.89 6.53 143.47) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2300 (1.01, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 4.88, residual support = 19.0: QG2 THR 62 - HG3 GLU- 60 2.19 +/- 0.33 99.979% * 98.5463% (0.50 4.88 19.04) = 100.000% kept T QG2 THR 10 - HG3 GLU- 60 10.55 +/- 0.53 0.012% * 0.4122% (0.51 0.02 0.02) = 0.000% QG1 VAL 43 - HG3 GLU- 60 11.51 +/- 0.70 0.007% * 0.2993% (0.37 0.02 0.02) = 0.000% QG1 VAL 38 - HG3 GLU- 60 14.51 +/- 0.70 0.002% * 0.3443% (0.43 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 60 31.23 +/- 5.24 0.000% * 0.3978% (0.50 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.561, support = 3.66, residual support = 19.0: QG2 THR 62 - HG2 GLU- 60 3.34 +/- 0.58 99.616% * 98.4129% (0.56 3.66 19.04) = 99.998% kept QG2 THR 10 - HG2 GLU- 60 9.49 +/- 0.52 0.288% * 0.5483% (0.57 0.02 0.02) = 0.002% QG1 VAL 43 - HG2 GLU- 60 11.78 +/- 0.94 0.070% * 0.2669% (0.28 0.02 0.02) = 0.000% QG1 VAL 38 - HG2 GLU- 60 14.07 +/- 0.52 0.026% * 0.3326% (0.35 0.02 0.02) = 0.000% QG2 THR 106 - HG2 GLU- 60 31.49 +/- 5.78 0.000% * 0.4391% (0.46 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.358, support = 2.11, residual support = 5.39: HB3 GLN 49 - HG2 GLU- 60 5.32 +/- 0.76 17.538% * 88.3068% (0.44 2.58 7.13) = 74.626% kept HG2 ARG+ 47 - HG2 GLU- 60 3.98 +/- 0.87 70.095% * 7.4843% (0.13 0.75 0.30) = 25.278% kept HB2 ARG+ 47 - HG2 GLU- 60 5.45 +/- 0.60 10.891% * 0.1383% (0.09 0.02 0.30) = 0.073% HB3 LYS+ 58 - HG2 GLU- 60 8.53 +/- 0.37 0.674% * 0.2786% (0.18 0.02 1.02) = 0.009% HB2 LEU 57 - HG2 GLU- 60 10.08 +/- 1.05 0.365% * 0.3058% (0.20 0.02 4.92) = 0.005% QD LYS+ 66 - HG2 GLU- 60 11.23 +/- 0.41 0.129% * 0.7178% (0.46 0.02 0.02) = 0.004% QD LYS+ 58 - HG2 GLU- 60 10.41 +/- 0.36 0.200% * 0.1774% (0.11 0.02 1.02) = 0.002% HB VAL 73 - HG2 GLU- 60 12.65 +/- 0.49 0.066% * 0.4716% (0.30 0.02 0.02) = 0.001% HB3 LEU 37 - HG2 GLU- 60 18.90 +/- 0.77 0.006% * 0.8787% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLU- 60 16.23 +/- 0.73 0.014% * 0.3058% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG2 GLU- 60 17.47 +/- 0.93 0.010% * 0.4363% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLU- 60 16.39 +/- 0.60 0.013% * 0.2492% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLU- 60 51.52 +/- 9.74 0.000% * 0.2492% (0.16 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.806, support = 0.0171, residual support = 0.878: T HB3 LYS+ 58 - QB GLU- 60 7.49 +/- 0.14 54.444% * 14.4986% (0.96 0.02 1.02) = 69.491% kept HG2 LYS+ 58 - QB GLU- 60 9.40 +/- 0.23 14.000% * 13.1777% (0.87 0.02 1.02) = 16.241% kept QB ALA 65 - QB GLU- 60 10.52 +/- 0.22 7.159% * 5.5147% (0.36 0.02 0.02) = 3.475% HG2 ARG+ 78 - QB GLU- 60 11.95 +/- 0.88 3.624% * 7.7306% (0.51 0.02 0.02) = 2.466% QB ALA 13 - QB GLU- 60 13.09 +/- 0.46 1.940% * 14.1803% (0.94 0.02 0.02) = 2.421% T HG3 LYS+ 66 - QB GLU- 60 12.59 +/- 0.32 2.441% * 11.2293% (0.74 0.02 0.02) = 2.413% T QG2 THR 10 - QB GLU- 60 9.65 +/- 0.34 12.092% * 2.0852% (0.14 0.02 0.02) = 2.220% HG13 ILE 9 - QB GLU- 60 15.16 +/- 0.62 0.811% * 9.5054% (0.63 0.02 0.02) = 0.679% QB ALA 65 - QB GLU- 101 13.47 +/- 1.81 2.664% * 1.5625% (0.10 0.02 0.02) = 0.366% QB ALA 13 - QB GLU- 101 20.04 +/- 3.47 0.359% * 4.0178% (0.27 0.02 0.02) = 0.127% T HG3 LYS+ 66 - QB GLU- 101 21.00 +/- 2.71 0.163% * 3.1817% (0.21 0.02 0.02) = 0.046% HG13 ILE 9 - QB GLU- 101 22.89 +/- 3.27 0.105% * 2.6932% (0.18 0.02 0.02) = 0.025% T HB3 LYS+ 58 - QB GLU- 101 26.91 +/- 2.89 0.032% * 4.1080% (0.27 0.02 0.02) = 0.012% HG2 LYS+ 58 - QB GLU- 101 29.01 +/- 2.82 0.020% * 3.7337% (0.25 0.02 0.02) = 0.006% T QG2 THR 10 - QB GLU- 101 22.50 +/- 2.98 0.117% * 0.5908% (0.04 0.02 0.02) = 0.006% HG2 ARG+ 78 - QB GLU- 101 27.39 +/- 3.07 0.030% * 2.1904% (0.14 0.02 0.02) = 0.006% Distance limit 3.45 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.95, support = 3.64, residual support = 19.0: QG2 THR 62 - QB GLU- 60 2.65 +/- 0.36 99.762% * 97.8139% (0.95 3.64 19.04) = 99.999% kept T QG2 THR 10 - QB GLU- 60 9.65 +/- 0.34 0.067% * 0.5476% (0.97 0.02 0.02) = 0.000% QG1 VAL 43 - QB GLU- 101 10.74 +/- 2.62 0.133% * 0.0755% (0.13 0.02 0.02) = 0.000% QG1 VAL 43 - QB GLU- 60 12.01 +/- 0.68 0.018% * 0.2666% (0.47 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 60 14.30 +/- 0.52 0.006% * 0.3322% (0.59 0.02 0.02) = 0.000% QG2 THR 62 - QB GLU- 101 16.71 +/- 2.42 0.006% * 0.1521% (0.27 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 101 14.23 +/- 0.65 0.006% * 0.1243% (0.22 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 101 18.09 +/- 2.64 0.002% * 0.0941% (0.17 0.02 0.02) = 0.000% T QG2 THR 10 - QB GLU- 101 22.50 +/- 2.98 0.001% * 0.1552% (0.27 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 60 29.23 +/- 4.78 0.000% * 0.4385% (0.78 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2305 (0.87, 1.87, 30.87 ppm): 22 chemical-shift based assignments, quality = 0.645, support = 0.0172, residual support = 0.0172: QD1 LEU 50 - QB GLU- 60 8.31 +/- 0.31 24.991% * 11.9111% (0.89 0.02 0.02) = 46.388% kept QG1 VAL 84 - QB GLU- 60 7.98 +/- 0.53 32.698% * 3.2174% (0.24 0.02 0.02) = 16.395% kept T QG2 THR 10 - QB GLU- 60 9.65 +/- 0.34 10.192% * 10.1549% (0.76 0.02 0.02) = 16.128% kept QD1 LEU 7 - QB GLU- 60 11.67 +/- 0.87 3.453% * 12.9031% (0.97 0.02 0.02) = 6.944% kept QD1 LEU 68 - QB GLU- 60 11.68 +/- 0.34 3.180% * 7.3052% (0.55 0.02 0.02) = 3.620% QD1 ILE 9 - QB GLU- 60 11.39 +/- 0.46 3.700% * 3.9825% (0.30 0.02 0.02) = 2.296% T QG2 VAL 39 - QB GLU- 60 10.94 +/- 0.54 4.797% * 2.5535% (0.19 0.02 0.02) = 1.909% QG2 VAL 38 - QB GLU- 60 12.52 +/- 0.52 2.106% * 5.3046% (0.40 0.02 0.02) = 1.741% QG2 ILE 9 - QB GLU- 60 11.56 +/- 0.51 3.385% * 2.8727% (0.22 0.02 0.02) = 1.515% QD2 LEU 37 - QB GLU- 60 14.95 +/- 0.93 0.769% * 8.3471% (0.63 0.02 0.02) = 1.001% QG1 VAL 84 - QB GLU- 101 14.37 +/- 3.98 6.809% * 0.9116% (0.07 0.02 0.02) = 0.967% QD2 LEU 37 - QB GLU- 101 15.36 +/- 2.81 1.434% * 2.3651% (0.18 0.02 0.02) = 0.528% QD1 LEU 68 - QB GLU- 101 18.15 +/- 2.43 0.353% * 2.0698% (0.16 0.02 0.02) = 0.114% T QG2 VAL 39 - QB GLU- 101 16.81 +/- 3.49 0.934% * 0.7235% (0.05 0.02 0.02) = 0.105% QD1 LEU 7 - QB GLU- 101 19.87 +/- 2.44 0.178% * 3.6560% (0.27 0.02 0.02) = 0.101% QG2 VAL 38 - QB GLU- 101 18.09 +/- 2.97 0.388% * 1.5030% (0.11 0.02 0.02) = 0.091% QD1 LEU 50 - QB GLU- 101 22.05 +/- 2.32 0.083% * 3.3749% (0.25 0.02 0.02) = 0.044% QD1 ILE 9 - QB GLU- 101 19.26 +/- 2.55 0.213% * 1.1284% (0.08 0.02 0.02) = 0.037% T QG2 THR 10 - QB GLU- 101 22.50 +/- 2.98 0.081% * 2.8773% (0.22 0.02 0.02) = 0.036% QG2 ILE 9 - QB GLU- 101 19.02 +/- 2.73 0.243% * 0.8139% (0.06 0.02 0.02) = 0.031% QG1 VAL 114 - QB GLU- 101 30.05 +/- 2.06 0.013% * 2.6548% (0.20 0.02 0.02) = 0.005% QG1 VAL 114 - QB GLU- 60 42.65 +/- 7.31 0.002% * 9.3696% (0.70 0.02 0.02) = 0.004% Distance limit 4.21 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.48, residual support = 76.5: O T HA GLU- 60 - QB GLU- 60 2.47 +/- 0.09 99.986% * 99.7452% (0.96 4.48 76.46) = 100.000% kept HA ASP- 83 - QB GLU- 60 11.46 +/- 0.45 0.010% * 0.1001% (0.22 0.02 0.02) = 0.000% HA ASP- 83 - QB GLU- 101 18.66 +/- 4.33 0.003% * 0.0284% (0.06 0.02 0.02) = 0.000% T HA GLU- 60 - QB GLU- 101 22.93 +/- 3.06 0.000% * 0.1263% (0.27 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2307 (8.51, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 4.92, residual support = 76.5: HN GLU- 60 - HG3 GLU- 60 4.48 +/- 0.21 99.642% * 98.9806% (0.37 4.92 76.46) = 99.998% kept HN ASN 12 - HG3 GLU- 60 12.55 +/- 0.68 0.234% * 0.5110% (0.47 0.02 0.02) = 0.001% HN LEU 68 - HG3 GLU- 60 14.36 +/- 0.64 0.096% * 0.4230% (0.39 0.02 0.02) = 0.000% HN TYR 22 - HG3 GLU- 60 17.60 +/- 0.77 0.029% * 0.0854% (0.08 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 7.66, residual support = 36.9: HN LEU 61 - HG3 GLU- 60 3.12 +/- 0.43 99.575% * 99.2124% (0.51 7.66 36.89) = 99.999% kept HN VAL 82 - HG3 GLU- 60 8.33 +/- 0.55 0.394% * 0.2246% (0.45 0.02 0.02) = 0.001% HN LEU 57 - HG3 GLU- 60 12.76 +/- 0.50 0.029% * 0.2246% (0.45 0.02 4.92) = 0.000% HN GLU- 19 - HG3 GLU- 60 20.13 +/- 0.66 0.002% * 0.0799% (0.16 0.02 0.02) = 0.000% HN MET 1 - HG3 GLU- 60 29.60 +/- 2.22 0.000% * 0.2584% (0.51 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 1.85, residual support = 14.1: HN ILE 48 - HG3 GLU- 60 3.55 +/- 0.53 98.805% * 99.4667% (0.23 1.85 14.11) = 99.994% kept HN ARG+ 47 - HG3 GLU- 60 7.59 +/- 0.48 1.195% * 0.5333% (0.11 0.02 0.30) = 0.006% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.143, support = 3.65, residual support = 19.0: HN THR 62 - HG3 GLU- 60 4.23 +/- 0.48 99.959% * 96.5283% (0.14 3.65 19.04) = 99.999% kept HN MET 18 - HG3 GLU- 60 17.22 +/- 0.63 0.025% * 1.5877% (0.43 0.02 0.02) = 0.000% HN TYR 5 - HG3 GLU- 60 18.42 +/- 0.68 0.016% * 1.8840% (0.51 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 5.07, residual support = 76.5: HN GLU- 60 - HG2 GLU- 60 4.40 +/- 0.17 99.543% * 99.0086% (0.42 5.07 76.46) = 99.998% kept HN ASN 12 - HG2 GLU- 60 11.29 +/- 0.56 0.370% * 0.4969% (0.53 0.02 0.02) = 0.002% HN LEU 68 - HG2 GLU- 60 15.18 +/- 0.46 0.063% * 0.4114% (0.44 0.02 0.02) = 0.000% HN TYR 22 - HG2 GLU- 60 17.70 +/- 0.47 0.025% * 0.0831% (0.09 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 6.67, residual support = 36.9: HN LEU 61 - HG2 GLU- 60 3.73 +/- 0.34 98.060% * 99.0152% (0.53 6.67 36.89) = 99.996% kept HN VAL 82 - HG2 GLU- 60 7.48 +/- 0.42 1.809% * 0.2081% (0.37 0.02 0.02) = 0.004% HN LEU 57 - HG2 GLU- 60 11.84 +/- 0.92 0.125% * 0.3189% (0.57 0.02 4.92) = 0.000% HN GLU- 19 - HG2 GLU- 60 19.45 +/- 0.43 0.005% * 0.1693% (0.30 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 60 30.12 +/- 2.20 0.000% * 0.2885% (0.51 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 3.84, residual support = 14.1: HN ILE 48 - HG2 GLU- 60 3.27 +/- 0.59 100.000% *100.0000% (0.53 3.84 14.11) = 100.000% kept Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.97, support = 6.53, residual support = 36.9: HN LEU 61 - QB GLU- 60 3.79 +/- 0.07 98.932% * 98.7345% (0.97 6.53 36.89) = 99.997% kept HN VAL 82 - QB GLU- 60 8.69 +/- 0.53 0.749% * 0.2622% (0.84 0.02 0.02) = 0.002% HN LEU 57 - QB GLU- 60 10.06 +/- 0.36 0.295% * 0.2622% (0.84 0.02 4.92) = 0.001% HN VAL 82 - QB GLU- 101 20.54 +/- 3.78 0.012% * 0.0743% (0.24 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 60 19.15 +/- 0.48 0.006% * 0.0933% (0.30 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 101 21.81 +/- 2.79 0.004% * 0.0857% (0.27 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 60 27.69 +/- 1.80 0.001% * 0.3016% (0.97 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 101 30.32 +/- 4.79 0.001% * 0.0855% (0.27 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 101 31.50 +/- 3.17 0.000% * 0.0743% (0.24 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 101 27.31 +/- 3.19 0.001% * 0.0264% (0.08 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2315 (7.62, 1.98, 55.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2316 (0.51, 1.77, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 5.14, residual support = 28.1: QD1 LEU 28 - HB2 LEU 61 2.22 +/- 0.47 100.000% *100.0000% (0.51 5.14 28.10) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 4.43, residual support = 28.1: QD1 LEU 28 - HB3 LEU 61 1.92 +/- 0.18 100.000% *100.0000% (0.51 4.43 28.10) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 6.0, residual support = 199.3: O HG LEU 61 - HB3 LEU 61 2.65 +/- 0.31 99.017% * 98.3721% (0.51 6.00 199.31) = 99.998% kept HG2 LYS+ 66 - HB3 LEU 61 6.16 +/- 0.53 0.766% * 0.2528% (0.39 0.02 0.02) = 0.002% HB3 LYS+ 58 - HB3 LEU 61 7.99 +/- 0.37 0.176% * 0.2103% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 61 12.39 +/- 0.46 0.012% * 0.3301% (0.52 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 61 11.83 +/- 0.56 0.015% * 0.2140% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 LEU 61 16.53 +/- 0.77 0.002% * 0.3279% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 61 12.88 +/- 0.98 0.010% * 0.0579% (0.09 0.02 0.02) = 0.000% QD LYS+ 21 - HB3 LEU 61 17.11 +/- 0.33 0.002% * 0.0737% (0.11 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LEU 61 58.74 +/-11.84 0.000% * 0.1610% (0.25 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2319 (1.55, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 6.0, residual support = 199.3: O HG LEU 61 - HB2 LEU 61 2.42 +/- 0.13 99.633% * 98.1889% (0.45 6.00 199.31) = 99.999% kept HG2 LYS+ 66 - HB2 LEU 61 7.46 +/- 0.37 0.131% * 0.1985% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 7.65 +/- 0.48 0.105% * 0.2267% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 61 8.41 +/- 0.86 0.072% * 0.0661% (0.09 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 61 9.19 +/- 1.13 0.041% * 0.0747% (0.10 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 LEU 61 12.82 +/- 0.41 0.005% * 0.3273% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 LEU 61 13.29 +/- 0.22 0.004% * 0.3569% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 LEU 61 12.18 +/- 0.88 0.007% * 0.1287% (0.18 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HB2 LEU 61 15.65 +/- 0.71 0.001% * 0.3273% (0.45 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LEU 61 58.34 +/-11.69 0.000% * 0.1049% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 6.0, residual support = 199.3: O T HA LEU 61 - HB2 LEU 61 2.99 +/- 0.11 99.444% * 98.8063% (0.50 6.00 199.31) = 99.998% kept HA ARG+ 47 - HB2 LEU 61 7.45 +/- 0.46 0.479% * 0.3383% (0.51 0.02 0.02) = 0.002% HA SER 67 - HB2 LEU 61 10.04 +/- 0.30 0.071% * 0.3294% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HB2 LEU 61 17.36 +/- 0.45 0.003% * 0.2478% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - HB2 LEU 61 20.35 +/- 0.69 0.001% * 0.1932% (0.29 0.02 0.02) = 0.000% HA MET 18 - HB2 LEU 61 18.75 +/- 0.39 0.002% * 0.0851% (0.13 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2321 (4.65, 1.25, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 6.0, residual support = 199.3: O T HA LEU 61 - HB3 LEU 61 2.52 +/- 0.12 99.831% * 98.8063% (0.50 6.00 199.31) = 99.999% kept HA ARG+ 47 - HB3 LEU 61 8.83 +/- 0.85 0.123% * 0.3383% (0.51 0.02 0.02) = 0.000% HA SER 67 - HB3 LEU 61 9.15 +/- 0.45 0.044% * 0.3294% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HB3 LEU 61 18.65 +/- 0.75 0.001% * 0.2478% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - HB3 LEU 61 21.81 +/- 0.90 0.000% * 0.1932% (0.29 0.02 0.02) = 0.000% HA MET 18 - HB3 LEU 61 19.94 +/- 0.57 0.000% * 0.0851% (0.13 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2322 (4.65, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 5.31, residual support = 199.3: T HA LEU 61 - QD1 LEU 61 2.94 +/- 0.75 98.519% * 98.2729% (0.75 5.31 199.31) = 99.994% kept T HA ARG+ 47 - QD1 LEU 61 8.48 +/- 0.90 0.655% * 0.4458% (0.91 0.02 0.02) = 0.003% HA SER 67 - QD1 LEU 61 7.73 +/- 0.64 0.787% * 0.3699% (0.75 0.02 0.02) = 0.003% HA PRO 17 - QD1 LEU 61 14.61 +/- 1.04 0.018% * 0.4264% (0.87 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 61 17.59 +/- 1.05 0.006% * 0.3699% (0.75 0.02 0.02) = 0.000% HA THR 42 - QD1 LEU 61 15.12 +/- 1.04 0.015% * 0.1152% (0.23 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2323 (8.60, 1.77, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.394, support = 7.96, residual support = 199.3: O HN LEU 61 - HB2 LEU 61 2.45 +/- 0.26 99.970% * 99.0617% (0.39 7.96 199.31) = 100.000% kept HN VAL 82 - HB2 LEU 61 10.06 +/- 0.44 0.025% * 0.1460% (0.23 0.02 0.02) = 0.000% HN LEU 57 - HB2 LEU 61 13.56 +/- 0.40 0.004% * 0.3193% (0.51 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 61 18.60 +/- 0.40 0.001% * 0.2365% (0.37 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 61 25.07 +/- 2.14 0.000% * 0.2365% (0.37 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.61, 1.25, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 7.96, residual support = 199.3: O HN LEU 61 - HB3 LEU 61 3.48 +/- 0.26 99.897% * 99.2030% (0.50 7.96 199.31) = 100.000% kept HN VAL 82 - HB3 LEU 61 11.60 +/- 0.79 0.076% * 0.1876% (0.37 0.02 0.02) = 0.000% HN LEU 57 - HB3 LEU 61 14.13 +/- 0.42 0.023% * 0.2493% (0.50 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 61 19.67 +/- 0.47 0.003% * 0.1158% (0.23 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 61 24.52 +/- 2.17 0.001% * 0.2443% (0.49 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2325 (8.60, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 7.24, residual support = 199.3: HN LEU 61 - QD1 LEU 61 3.55 +/- 0.56 99.527% * 98.9701% (0.72 7.24 199.31) = 99.999% kept HN LEU 57 - QD1 LEU 61 10.34 +/- 0.40 0.196% * 0.3504% (0.92 0.02 0.02) = 0.001% HN VAL 82 - QD1 LEU 61 10.18 +/- 1.05 0.248% * 0.1603% (0.42 0.02 0.02) = 0.000% HN GLU- 19 - QD1 LEU 61 15.52 +/- 1.03 0.021% * 0.2596% (0.68 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 61 19.49 +/- 1.83 0.009% * 0.2596% (0.68 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.422, support = 2.95, residual support = 6.92: HN LEU 50 - QD1 LEU 61 4.49 +/- 0.49 99.393% * 93.7644% (0.42 2.95 6.92) = 99.995% kept HN THR 11 - QD1 LEU 61 13.47 +/- 1.05 0.150% * 1.1360% (0.75 0.02 0.02) = 0.002% HN VAL 4 - QD1 LEU 61 13.68 +/- 0.72 0.152% * 0.9745% (0.65 0.02 0.02) = 0.002% HN GLU- 3 - QD1 LEU 61 14.82 +/- 0.65 0.093% * 0.5325% (0.35 0.02 0.02) = 0.001% HN ASN 88 - QD1 LEU 61 15.70 +/- 1.16 0.062% * 0.6906% (0.46 0.02 0.02) = 0.000% HN ASP- 83 - QD1 LEU 61 13.80 +/- 1.03 0.129% * 0.2808% (0.19 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 61 25.99 +/- 2.98 0.004% * 1.3692% (0.91 0.02 0.02) = 0.000% HN GLU- 101 - QD1 LEU 61 20.79 +/- 2.04 0.013% * 0.2808% (0.19 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 61 28.24 +/- 3.65 0.003% * 0.6906% (0.46 0.02 0.02) = 0.000% HN ASP- 112 - QD1 LEU 61 41.55 +/- 7.56 0.000% * 0.2808% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 7.96, residual support = 199.3: HN LEU 61 - HG LEU 61 3.27 +/- 0.59 99.872% * 99.2030% (0.96 7.96 199.31) = 100.000% kept HN VAL 82 - HG LEU 61 11.10 +/- 0.57 0.081% * 0.1876% (0.72 0.02 0.02) = 0.000% HN LEU 57 - HG LEU 61 12.32 +/- 0.99 0.041% * 0.2493% (0.96 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 61 17.94 +/- 0.29 0.005% * 0.1158% (0.44 0.02 0.02) = 0.000% HN MET 1 - HG LEU 61 23.85 +/- 1.83 0.001% * 0.2443% (0.94 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2329 (8.61, 0.81, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 8.29, residual support = 199.3: HN LEU 61 - QD2 LEU 61 2.23 +/- 0.44 99.941% * 99.2348% (0.97 8.29 199.31) = 100.000% kept HN LEU 57 - QD2 LEU 61 9.15 +/- 0.37 0.035% * 0.2393% (0.97 0.02 0.02) = 0.000% HN VAL 82 - QD2 LEU 61 9.35 +/- 1.01 0.022% * 0.1801% (0.73 0.02 0.02) = 0.000% HN GLU- 19 - QD2 LEU 61 15.53 +/- 0.97 0.001% * 0.1112% (0.45 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 61 20.84 +/- 1.51 0.000% * 0.2346% (0.95 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2330 (8.09, 0.81, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 0.0189, residual support = 0.259: HN LEU 71 - QD2 LEU 61 6.78 +/- 0.53 76.755% * 23.3653% (0.95 0.02 0.29) = 89.288% kept HN ASP- 30 - QD2 LEU 61 9.90 +/- 0.71 8.976% * 12.0228% (0.49 0.02 0.02) = 5.373% kept HN ASP- 54 - QD2 LEU 61 11.73 +/- 0.26 3.044% * 20.6312% (0.84 0.02 0.02) = 3.126% HN GLU- 8 - QD2 LEU 61 9.80 +/- 0.96 11.033% * 3.8111% (0.15 0.02 0.02) = 2.093% HN THR 2 - QD2 LEU 61 18.78 +/- 0.89 0.178% * 12.0228% (0.49 0.02 0.02) = 0.107% HN THR 106 - QD2 LEU 61 30.97 +/- 4.30 0.013% * 18.8765% (0.76 0.02 0.02) = 0.013% HN LYS+ 119 - QD2 LEU 61 55.29 +/-11.56 0.001% * 9.2702% (0.38 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.82, residual support = 61.8: HN THR 62 - QD2 LEU 61 4.06 +/- 0.22 98.083% * 99.8686% (0.95 7.82 61.85) = 99.997% kept HN ARG+ 78 - QD2 LEU 61 7.88 +/- 0.60 1.917% * 0.1314% (0.49 0.02 0.02) = 0.003% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.95, residual support = 19.7: T QD1 LEU 28 - HA THR 62 3.15 +/- 0.39 100.000% *100.0000% (0.48 2.95 19.74) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.82, 4.27, 29.57 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 45.9: O HN THR 62 - HB THR 62 3.97 +/- 0.02 99.981% * 99.7015% (0.84 5.17 45.88) = 100.000% kept HN ARG+ 78 - HB THR 62 16.59 +/- 0.35 0.019% * 0.2985% (0.65 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2334 (8.82, 4.49, 61.93 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 5.9, residual support = 45.9: O HN THR 62 - HA THR 62 2.24 +/- 0.00 99.999% * 99.7383% (0.82 5.90 45.88) = 100.000% kept HN ARG+ 78 - HA THR 62 15.17 +/- 0.44 0.001% * 0.2617% (0.64 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2335 (7.25, 4.27, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 3.57, residual support = 23.0: HN ASP- 63 - HB THR 62 4.60 +/- 0.05 39.660% * 97.8474% (0.45 3.59 23.12) = 99.449% kept QE PHE 91 - HB THR 62 4.53 +/- 2.08 59.015% * 0.3383% (0.28 0.02 0.02) = 0.512% HN MET 46 - HB THR 62 8.37 +/- 1.25 1.322% * 1.1742% (0.97 0.02 0.02) = 0.040% QD PHE 16 - HB THR 62 21.84 +/- 0.89 0.003% * 0.6401% (0.53 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 6.69, residual support = 102.6: QB ASN 29 - HA2 GLY 64 3.88 +/- 0.51 98.694% * 97.7947% (0.69 6.69 102.58) = 99.995% kept HB3 ASP- 93 - HA2 GLY 64 9.13 +/- 1.41 1.052% * 0.3619% (0.86 0.02 0.02) = 0.004% HB3 TYR 5 - HA2 GLY 64 12.94 +/- 0.96 0.113% * 0.3196% (0.76 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 64 14.90 +/- 2.76 0.074% * 0.3064% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - HA2 GLY 64 15.66 +/- 0.24 0.029% * 0.3750% (0.89 0.02 0.02) = 0.000% HB3 ASP- 75 - HA2 GLY 64 17.73 +/- 1.04 0.017% * 0.3792% (0.90 0.02 0.02) = 0.000% HB3 ASP- 6 - HA2 GLY 64 18.72 +/- 0.81 0.011% * 0.3196% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA2 GLY 64 18.50 +/- 0.27 0.011% * 0.1436% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.85, residual support = 166.2: T HB2 LEU 28 - HA2 GLY 64 2.15 +/- 0.45 99.675% * 99.3431% (0.86 7.85 166.19) = 100.000% kept HB2 LEU 31 - HA2 GLY 64 6.12 +/- 0.37 0.288% * 0.0595% (0.20 0.02 0.02) = 0.000% HB VAL 43 - HA2 GLY 64 9.87 +/- 1.01 0.028% * 0.1730% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA2 GLY 64 11.90 +/- 0.36 0.006% * 0.0468% (0.16 0.02 0.02) = 0.000% HB VAL 38 - HA2 GLY 64 15.42 +/- 0.32 0.002% * 0.0595% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - HA2 GLY 64 22.63 +/- 0.76 0.000% * 0.2651% (0.90 0.02 0.02) = 0.000% HB2 GLN 56 - HA2 GLY 64 20.89 +/- 0.57 0.000% * 0.0529% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2338 (1.34, 3.53, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.89, support = 7.85, residual support = 166.2: HB3 LEU 28 - HA2 GLY 64 3.30 +/- 0.50 99.765% * 98.2980% (0.89 7.85 166.19) = 100.000% kept HB3 LEU 35 - HA2 GLY 64 11.52 +/- 0.67 0.077% * 0.2290% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA2 GLY 64 12.35 +/- 1.03 0.050% * 0.1854% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA2 GLY 64 13.59 +/- 0.49 0.028% * 0.1534% (0.55 0.02 0.02) = 0.000% HB3 LEU 7 - HA2 GLY 64 13.72 +/- 0.68 0.027% * 0.1243% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA2 GLY 64 15.47 +/- 0.46 0.013% * 0.2503% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA2 GLY 64 15.14 +/- 0.70 0.015% * 0.1446% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA2 GLY 64 15.70 +/- 0.39 0.011% * 0.1243% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 64 15.19 +/- 0.41 0.013% * 0.0761% (0.27 0.02 0.02) = 0.000% QG LYS+ 109 - HA2 GLY 64 34.22 +/- 4.97 0.000% * 0.1854% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA2 GLY 64 59.90 +/-12.48 0.000% * 0.2290% (0.81 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2339 (0.80, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.899, support = 9.61, residual support = 166.2: T QD2 LEU 28 - HA2 GLY 64 4.39 +/- 0.33 95.626% * 99.5674% (0.90 9.61 166.19) = 99.995% kept QD2 LEU 61 - HA2 GLY 64 7.55 +/- 0.46 4.023% * 0.1100% (0.48 0.02 0.02) = 0.005% QD2 LEU 7 - HA2 GLY 64 11.67 +/- 0.96 0.289% * 0.2017% (0.88 0.02 0.02) = 0.001% QG2 THR 10 - HA2 GLY 64 15.19 +/- 0.41 0.063% * 0.1210% (0.53 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2340 (0.51, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 10.0, residual support = 166.2: T QD1 LEU 28 - HA2 GLY 64 3.01 +/- 0.35 100.000% *100.0000% (0.91 10.00 166.19) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2341 (2.60, 3.84, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 6.18, residual support = 102.6: T QB ASN 29 - HA1 GLY 64 3.59 +/- 0.47 99.045% * 97.6182% (0.70 6.18 102.58) = 99.996% kept HB3 ASP- 93 - HA1 GLY 64 8.77 +/- 1.21 0.809% * 0.3909% (0.86 0.02 0.02) = 0.003% HB3 TYR 5 - HA1 GLY 64 13.34 +/- 0.54 0.054% * 0.3452% (0.76 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 64 14.39 +/- 2.60 0.052% * 0.3309% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - HA1 GLY 64 15.73 +/- 0.32 0.018% * 0.4050% (0.90 0.02 0.02) = 0.000% HB3 ASP- 75 - HA1 GLY 64 18.18 +/- 0.75 0.009% * 0.4096% (0.91 0.02 0.02) = 0.000% HB3 ASP- 6 - HA1 GLY 64 19.08 +/- 0.53 0.006% * 0.3452% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA1 GLY 64 18.52 +/- 0.28 0.007% * 0.1551% (0.34 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2342 (2.09, 3.84, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 6.44, residual support = 166.2: T HB2 LEU 28 - HA1 GLY 64 2.11 +/- 0.26 99.795% * 99.1996% (0.86 6.44 166.19) = 100.000% kept T HB2 LEU 31 - HA1 GLY 64 6.19 +/- 0.31 0.179% * 0.0725% (0.20 0.02 0.02) = 0.000% HB VAL 43 - HA1 GLY 64 9.48 +/- 1.02 0.021% * 0.2108% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA1 GLY 64 11.86 +/- 0.30 0.004% * 0.0571% (0.16 0.02 0.02) = 0.000% HB VAL 38 - HA1 GLY 64 15.28 +/- 0.24 0.001% * 0.0725% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - HA1 GLY 64 22.94 +/- 0.98 0.000% * 0.3229% (0.91 0.02 0.02) = 0.000% HB2 GLN 56 - HA1 GLY 64 21.17 +/- 0.52 0.000% * 0.0645% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2343 (1.34, 3.84, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.895, support = 6.44, residual support = 166.2: HB3 LEU 28 - HA1 GLY 64 3.32 +/- 0.62 99.741% * 97.9312% (0.90 6.44 166.19) = 99.999% kept HB3 LEU 35 - HA1 GLY 64 11.39 +/- 0.58 0.095% * 0.2784% (0.82 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA1 GLY 64 12.19 +/- 0.76 0.061% * 0.2254% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA1 GLY 64 13.88 +/- 0.41 0.025% * 0.1865% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA1 GLY 64 15.58 +/- 0.37 0.013% * 0.3043% (0.90 0.02 0.02) = 0.000% HB3 LEU 7 - HA1 GLY 64 13.99 +/- 0.50 0.025% * 0.1511% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA1 GLY 64 15.49 +/- 0.51 0.013% * 0.1757% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA1 GLY 64 15.74 +/- 0.30 0.012% * 0.1511% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HA1 GLY 64 15.23 +/- 0.47 0.015% * 0.0925% (0.27 0.02 0.02) = 0.000% QG LYS+ 109 - HA1 GLY 64 33.92 +/- 4.98 0.000% * 0.2254% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA1 GLY 64 59.79 +/-12.22 0.000% * 0.2784% (0.82 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2344 (0.80, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 8.09, residual support = 166.2: QD2 LEU 28 - HA1 GLY 64 4.54 +/- 0.42 88.550% * 99.3189% (0.76 8.10 166.19) = 99.985% kept QD2 LEU 61 - HA1 GLY 64 7.78 +/- 0.48 3.676% * 0.2352% (0.73 0.02 0.02) = 0.010% HG LEU 71 - HA1 GLY 64 6.93 +/- 0.70 7.415% * 0.0453% (0.14 0.02 0.02) = 0.004% QD2 LEU 7 - HA1 GLY 64 11.96 +/- 0.57 0.291% * 0.2245% (0.70 0.02 0.02) = 0.001% T QG2 THR 10 - HA1 GLY 64 15.23 +/- 0.47 0.068% * 0.1761% (0.55 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2345 (0.50, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.864, support = 9.33, residual support = 166.2: T QD1 LEU 28 - HA1 GLY 64 3.18 +/- 0.55 100.000% *100.0000% (0.86 9.33 166.19) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.444, support = 5.58, residual support = 22.6: HB2 SER 27 - HA2 GLY 64 3.42 +/- 0.77 71.526% * 71.2419% (0.48 5.51 13.37) = 89.609% kept HA ASN 29 - HA2 GLY 64 4.58 +/- 0.56 22.106% * 26.6222% (0.16 6.19 102.58) = 10.349% kept HA SER 95 - HA2 GLY 64 6.13 +/- 0.84 5.317% * 0.4260% (0.79 0.02 0.02) = 0.040% HA LYS+ 66 - HA2 GLY 64 6.77 +/- 0.70 1.008% * 0.1093% (0.20 0.02 6.98) = 0.002% HA LYS+ 69 - HA2 GLY 64 12.29 +/- 0.97 0.028% * 0.1365% (0.25 0.02 0.02) = 0.000% HA VAL 82 - HA2 GLY 64 15.79 +/- 0.57 0.008% * 0.4739% (0.88 0.02 0.02) = 0.000% HA ASP- 75 - HA2 GLY 64 16.22 +/- 1.00 0.005% * 0.3373% (0.62 0.02 0.02) = 0.000% HA ASP- 55 - HA2 GLY 64 21.78 +/- 0.47 0.001% * 0.4404% (0.81 0.02 0.02) = 0.000% HA LYS+ 109 - HA2 GLY 64 38.48 +/- 5.73 0.000% * 0.1365% (0.25 0.02 0.02) = 0.000% HA THR 111 - HA2 GLY 64 43.36 +/- 7.10 0.000% * 0.0758% (0.14 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2347 (4.69, 3.53, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.83, support = 4.9, residual support = 14.4: HA SER 27 - HA2 GLY 64 4.43 +/- 1.01 64.731% * 65.1818% (0.90 5.12 13.37) = 77.703% kept HA ASP- 63 - HA2 GLY 64 4.97 +/- 0.27 35.247% * 34.3503% (0.59 4.14 18.15) = 22.297% kept HA ASN 88 - HA2 GLY 64 20.30 +/- 0.69 0.009% * 0.1962% (0.69 0.02 0.02) = 0.000% HA MET 18 - HA2 GLY 64 21.32 +/- 0.29 0.005% * 0.2144% (0.76 0.02 0.02) = 0.000% HA ASP- 52 - HA2 GLY 64 19.48 +/- 0.64 0.009% * 0.0572% (0.20 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2348 (4.32, 3.84, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.295, support = 4.21, residual support = 52.6: HB2 SER 27 - HA1 GLY 64 3.56 +/- 0.45 60.942% * 39.9789% (0.28 3.74 13.37) = 55.934% kept T HA ASN 29 - HA1 GLY 64 4.11 +/- 0.44 33.763% * 56.7538% (0.31 4.81 102.58) = 43.991% kept T HA SER 95 - HA1 GLY 64 5.89 +/- 0.61 4.316% * 0.6861% (0.91 0.02 0.02) = 0.068% HA LYS+ 66 - HA1 GLY 64 7.13 +/- 0.48 0.937% * 0.2846% (0.38 0.02 6.98) = 0.006% T HA LYS+ 69 - HA1 GLY 64 12.82 +/- 0.71 0.027% * 0.3370% (0.44 0.02 0.02) = 0.000% HA VAL 82 - HA1 GLY 64 15.61 +/- 0.31 0.009% * 0.5543% (0.73 0.02 0.02) = 0.000% T HA ASP- 75 - HA1 GLY 64 16.64 +/- 0.57 0.006% * 0.6209% (0.82 0.02 0.02) = 0.000% T HA ASP- 55 - HA1 GLY 64 22.05 +/- 0.42 0.001% * 0.6907% (0.91 0.02 0.02) = 0.000% HA LYS+ 109 - HA1 GLY 64 38.14 +/- 5.69 0.000% * 0.0937% (0.12 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 3.8, residual support = 15.6: HA SER 27 - HA1 GLY 64 4.80 +/- 0.53 54.614% * 49.2174% (0.79 3.77 13.37) = 54.142% kept HA ASP- 63 - HA1 GLY 64 4.99 +/- 0.24 45.359% * 50.1916% (0.79 3.84 18.15) = 45.858% kept HA ASN 88 - HA1 GLY 64 20.09 +/- 0.43 0.010% * 0.2847% (0.86 0.02 0.02) = 0.000% HA ASP- 52 - HA1 GLY 64 19.81 +/- 0.45 0.011% * 0.1238% (0.38 0.02 0.02) = 0.000% HA MET 18 - HA1 GLY 64 21.39 +/- 0.31 0.007% * 0.1826% (0.55 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.12, residual support = 32.1: O HN ALA 65 - HA1 GLY 64 3.24 +/- 0.52 99.976% * 99.2952% (0.82 5.12 32.06) = 100.000% kept HN ALA 24 - HA1 GLY 64 13.86 +/- 0.56 0.019% * 0.2624% (0.55 0.02 0.02) = 0.000% HD21 ASN 12 - HA1 GLY 64 17.84 +/- 0.45 0.005% * 0.2799% (0.59 0.02 0.02) = 0.000% HN LYS+ 109 - HA1 GLY 64 36.74 +/- 5.06 0.000% * 0.1624% (0.34 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.17, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.481, support = 3.82, residual support = 19.3: O HN GLY 64 - HA1 GLY 64 2.42 +/- 0.19 99.032% * 94.1335% (0.48 3.82 19.27) = 99.994% kept HN MET 96 - HA1 GLY 64 6.87 +/- 1.11 0.384% * 0.7832% (0.76 0.02 0.02) = 0.003% HN LEU 31 - HA1 GLY 64 5.82 +/- 0.27 0.576% * 0.4564% (0.44 0.02 0.02) = 0.003% HN LYS+ 99 - HA1 GLY 64 12.75 +/- 1.60 0.007% * 0.8410% (0.82 0.02 0.02) = 0.000% HN GLY 86 - HA1 GLY 64 17.75 +/- 0.57 0.001% * 0.4933% (0.48 0.02 0.02) = 0.000% HN GLY 87 - HA1 GLY 64 18.91 +/- 0.67 0.000% * 0.5309% (0.52 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 64 32.49 +/- 4.56 0.000% * 0.7832% (0.76 0.02 0.02) = 0.000% HN GLY 108 - HA1 GLY 64 35.47 +/- 4.89 0.000% * 0.8410% (0.82 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 64 46.23 +/- 7.56 0.000% * 0.6441% (0.63 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 64 55.15 +/- 9.21 0.000% * 0.4933% (0.48 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2352 (7.37, 3.84, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 3.55, residual support = 6.98: HN LYS+ 66 - HA1 GLY 64 4.43 +/- 0.47 99.963% * 99.3706% (0.70 3.55 6.98) = 100.000% kept HD22 ASN 12 - HA1 GLY 64 18.02 +/- 0.58 0.027% * 0.3011% (0.38 0.02 0.02) = 0.000% QE PHE 16 - HA1 GLY 64 21.13 +/- 0.42 0.010% * 0.3283% (0.41 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 8.87, residual support = 102.6: HD22 ASN 29 - HA1 GLY 64 3.64 +/- 0.49 99.961% * 99.6793% (0.59 8.87 102.58) = 100.000% kept QD TYR 100 - HA1 GLY 64 15.38 +/- 2.17 0.039% * 0.3207% (0.84 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2354 (9.33, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 8.16, residual support = 102.6: HN ASN 29 - HA1 GLY 64 2.13 +/- 0.22 100.000% *100.0000% (0.44 8.16 102.58) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.99, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 4.93, residual support = 32.1: O HN ALA 65 - HA2 GLY 64 3.14 +/- 0.36 99.979% * 99.2524% (0.91 4.93 32.06) = 100.000% kept HN ALA 24 - HA2 GLY 64 13.45 +/- 1.03 0.017% * 0.3370% (0.76 0.02 0.02) = 0.000% HD21 ASN 12 - HA2 GLY 64 17.98 +/- 0.68 0.004% * 0.1659% (0.37 0.02 0.02) = 0.000% HN LYS+ 109 - HA2 GLY 64 37.10 +/- 5.07 0.000% * 0.2447% (0.55 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2356 (8.18, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.693, support = 3.6, residual support = 19.3: O HN GLY 64 - HA2 GLY 64 2.59 +/- 0.25 98.811% * 95.4053% (0.69 3.60 19.27) = 99.993% kept HN LEU 31 - HA2 GLY 64 5.85 +/- 0.40 0.878% * 0.5032% (0.66 0.02 0.02) = 0.005% HN MET 96 - HA2 GLY 64 7.34 +/- 1.08 0.301% * 0.6792% (0.89 0.02 0.02) = 0.002% HN LYS+ 99 - HA2 GLY 64 13.35 +/- 1.85 0.008% * 0.6914% (0.91 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 64 18.09 +/- 1.02 0.001% * 0.5296% (0.69 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 64 19.25 +/- 0.95 0.001% * 0.5549% (0.73 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 64 35.86 +/- 4.91 0.000% * 0.6914% (0.91 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 64 32.90 +/- 4.44 0.000% * 0.4203% (0.55 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 64 46.47 +/- 7.74 0.000% * 0.3107% (0.41 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 64 55.34 +/- 9.48 0.000% * 0.2139% (0.28 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2357 (8.31, 3.53, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.758, support = 7.43, residual support = 166.2: HN LEU 28 - HA2 GLY 64 2.53 +/- 0.88 99.976% * 98.9066% (0.76 7.43 166.19) = 100.000% kept HN VAL 39 - HA2 GLY 64 15.69 +/- 0.48 0.008% * 0.2859% (0.81 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 64 19.90 +/- 2.51 0.002% * 0.2553% (0.73 0.02 0.02) = 0.000% HN ASP- 83 - HA2 GLY 64 16.80 +/- 0.73 0.006% * 0.0710% (0.20 0.02 0.02) = 0.000% HN GLU- 101 - HA2 GLY 64 18.01 +/- 2.11 0.004% * 0.0710% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 64 20.77 +/- 0.52 0.001% * 0.2190% (0.62 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 64 22.48 +/- 2.51 0.001% * 0.0710% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 64 21.94 +/- 0.54 0.001% * 0.0492% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HA2 GLY 64 45.12 +/- 7.51 0.000% * 0.0710% (0.20 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2359 (9.34, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 9.47, residual support = 102.6: HN ASN 29 - HA2 GLY 64 2.47 +/- 0.33 100.000% *100.0000% (0.69 9.47 102.58) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2360 (3.88, 4.35, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.433, support = 1.35, residual support = 5.03: QB SER 95 - HA ALA 65 4.33 +/- 0.09 62.081% * 83.7365% (0.43 1.36 5.06) = 99.485% kept HB3 SER 27 - HA ALA 65 4.76 +/- 0.27 36.012% * 0.6321% (0.22 0.02 0.51) = 0.436% T HB3 SER 67 - HA ALA 65 8.32 +/- 0.45 1.289% * 2.1172% (0.75 0.02 0.02) = 0.052% HA LEU 68 - HA ALA 65 9.65 +/- 0.09 0.503% * 2.3399% (0.82 0.02 0.02) = 0.023% HA LYS+ 33 - HA ALA 65 12.94 +/- 0.29 0.087% * 2.1987% (0.77 0.02 0.02) = 0.004% HB3 SER 45 - HA ALA 65 17.46 +/- 0.59 0.015% * 2.3399% (0.82 0.02 0.02) = 0.001% HA VAL 38 - HA ALA 65 21.56 +/- 0.32 0.004% * 2.0297% (0.72 0.02 0.02) = 0.000% HB THR 41 - HA ALA 65 20.52 +/- 0.57 0.005% * 1.2338% (0.43 0.02 0.02) = 0.000% HA VAL 39 - HA ALA 65 21.55 +/- 0.35 0.004% * 1.4351% (0.51 0.02 0.02) = 0.000% HA1 GLY 108 - HA ALA 65 36.14 +/- 4.24 0.000% * 1.9371% (0.68 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2361 (3.86, 1.40, 60.96 ppm): 11 chemical-shift based assignments, quality = 0.718, support = 2.92, residual support = 5.06: QB SER 95 - QB ALA 65 2.87 +/- 0.28 91.359% * 95.9285% (0.72 2.92 5.06) = 99.972% kept HA1 GLY 64 - QB ALA 65 4.39 +/- 0.14 8.270% * 0.2746% (0.30 0.02 32.06) = 0.026% HB3 SER 67 - QB ALA 65 7.98 +/- 0.32 0.233% * 0.4142% (0.45 0.02 0.02) = 0.001% HA LEU 68 - QB ALA 65 8.76 +/- 0.16 0.125% * 0.3280% (0.36 0.02 0.02) = 0.000% HB3 SER 45 - QB ALA 65 14.67 +/- 0.53 0.006% * 0.3280% (0.36 0.02 0.02) = 0.000% HB THR 41 - QB ALA 65 17.71 +/- 0.52 0.002% * 0.6561% (0.72 0.02 0.02) = 0.000% QB SER 103 - QB ALA 65 17.57 +/- 1.76 0.003% * 0.4142% (0.45 0.02 0.02) = 0.000% HA VAL 39 - QB ALA 65 18.85 +/- 0.36 0.001% * 0.6110% (0.67 0.02 0.02) = 0.000% HD2 PRO 17 - QB ALA 65 25.04 +/- 0.35 0.000% * 0.4732% (0.52 0.02 0.02) = 0.000% HA1 GLY 108 - QB ALA 65 31.31 +/- 3.36 0.000% * 0.4732% (0.52 0.02 0.02) = 0.000% QB SER 113 - QB ALA 65 36.77 +/- 5.75 0.000% * 0.0990% (0.11 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2362 (4.69, 1.40, 60.96 ppm): 5 chemical-shift based assignments, quality = 0.621, support = 2.6, residual support = 17.8: HA ASP- 63 - QB ALA 65 3.91 +/- 0.21 93.855% * 49.9296% (0.61 2.63 18.94) = 93.961% kept HA SER 27 - QB ALA 65 6.25 +/- 0.18 6.130% * 49.1268% (0.76 2.09 0.51) = 6.039% kept HA ASN 88 - QB ALA 65 20.03 +/- 0.34 0.005% * 0.4303% (0.69 0.02 0.02) = 0.000% HA MET 18 - QB ALA 65 22.08 +/- 0.26 0.003% * 0.3602% (0.58 0.02 0.02) = 0.000% HA ASP- 52 - QB ALA 65 19.37 +/- 0.17 0.007% * 0.1531% (0.25 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 3.55, residual support = 19.1: O HN ALA 65 - HA ALA 65 2.88 +/- 0.08 99.993% * 98.8727% (0.65 3.55 19.14) = 100.000% kept HN ALA 24 - HA ALA 65 14.22 +/- 0.11 0.007% * 0.3155% (0.37 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 65 22.22 +/- 0.52 0.000% * 0.6410% (0.75 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 65 36.77 +/- 4.57 0.000% * 0.1708% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2364 (7.37, 4.35, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 4.8, residual support = 31.4: O HN LYS+ 66 - HA ALA 65 3.39 +/- 0.11 99.998% * 99.4666% (0.65 4.80 31.39) = 100.000% kept HD22 ASN 12 - HA ALA 65 22.34 +/- 0.58 0.001% * 0.2557% (0.40 0.02 0.02) = 0.000% QE PHE 16 - HA ALA 65 24.73 +/- 0.40 0.001% * 0.2777% (0.43 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.51, 4.35, 52.55 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.78, residual support = 36.7: HD21 ASN 29 - HA ALA 65 3.58 +/- 0.37 100.000% *100.0000% (0.77 3.78 36.67) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.05, 1.40, 60.96 ppm): 2 chemical-shift based assignments, quality = 0.453, support = 4.0, residual support = 36.7: HD22 ASN 29 - QB ALA 65 4.30 +/- 0.38 99.788% * 99.2402% (0.45 4.00 36.67) = 99.998% kept QD TYR 100 - QB ALA 65 12.83 +/- 1.60 0.212% * 0.7598% (0.69 0.02 0.02) = 0.002% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2367 (7.37, 1.40, 60.96 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 4.92, residual support = 31.4: HN LYS+ 66 - QB ALA 65 3.21 +/- 0.24 99.996% * 99.4796% (0.58 4.92 31.39) = 100.000% kept HD22 ASN 12 - QB ALA 65 18.93 +/- 0.59 0.003% * 0.2495% (0.36 0.02 0.02) = 0.000% QE PHE 16 - QB ALA 65 21.57 +/- 0.37 0.001% * 0.2709% (0.39 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.49, 1.40, 60.96 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.92, residual support = 36.7: HD21 ASN 29 - QB ALA 65 4.20 +/- 0.26 100.000% *100.0000% (0.49 3.92 36.67) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2369 (7.98, 1.40, 60.96 ppm): 4 chemical-shift based assignments, quality = 0.581, support = 3.98, residual support = 19.1: O HN ALA 65 - QB ALA 65 2.62 +/- 0.19 99.993% * 98.9925% (0.58 3.98 19.14) = 100.000% kept HN ALA 24 - QB ALA 65 13.27 +/- 0.14 0.007% * 0.2820% (0.33 0.02 0.02) = 0.000% HD21 ASN 12 - QB ALA 65 18.86 +/- 0.51 0.001% * 0.5729% (0.67 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 65 31.82 +/- 3.65 0.000% * 0.1527% (0.18 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 0.0188, residual support = 101.6: HA LYS+ 66 - QD LYS+ 66 4.62 +/- 0.02 73.146% * 15.9108% (0.88 0.02 122.25) = 81.584% kept HA LYS+ 69 - QD LYS+ 66 7.12 +/- 0.09 5.526% * 16.3408% (0.90 0.02 0.02) = 6.331% kept HA ALA 65 - QD LYS+ 66 6.56 +/- 0.17 9.072% * 9.3340% (0.52 0.02 31.39) = 5.936% kept HB2 SER 67 - QD LYS+ 66 6.65 +/- 0.09 8.312% * 5.0886% (0.28 0.02 73.52) = 2.965% HA SER 95 - QD LYS+ 66 7.95 +/- 0.51 3.081% * 10.6654% (0.59 0.02 0.82) = 2.304% HA ASN 29 - QD LYS+ 66 10.12 +/- 0.28 0.676% * 15.2192% (0.84 0.02 0.02) = 0.721% HA ASP- 75 - QD LYS+ 66 13.07 +/- 0.34 0.145% * 13.7709% (0.76 0.02 0.02) = 0.140% HA ASP- 55 - QD LYS+ 66 18.22 +/- 0.22 0.020% * 9.9997% (0.55 0.02 0.02) = 0.014% HA VAL 82 - QD LYS+ 66 17.98 +/- 0.35 0.021% * 3.6705% (0.20 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 20 structures by 0.42 A, eliminated. Peak unassigned. Peak 2371 (1.53, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 4.73, residual support = 122.3: O T HG2 LYS+ 66 - HG3 LYS+ 66 1.75 +/- 0.00 99.930% * 97.8448% (0.93 4.73 122.25) = 100.000% kept HB3 LYS+ 69 - HG3 LYS+ 66 7.31 +/- 0.40 0.020% * 0.2849% (0.64 0.02 0.02) = 0.000% HG LEU 61 - HG3 LYS+ 66 8.25 +/- 0.99 0.013% * 0.3321% (0.75 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 LYS+ 66 6.68 +/- 0.38 0.035% * 0.0923% (0.21 0.02 0.02) = 0.000% QD LYS+ 32 - HG3 LYS+ 66 10.83 +/- 0.82 0.002% * 0.1705% (0.38 0.02 0.02) = 0.000% T HB3 LYS+ 58 - HG3 LYS+ 66 12.71 +/- 0.26 0.001% * 0.2923% (0.66 0.02 0.02) = 0.000% QD LYS+ 21 - HG3 LYS+ 66 16.09 +/- 0.32 0.000% * 0.2683% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 66 18.30 +/- 0.77 0.000% * 0.3321% (0.75 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 66 58.12 +/-12.70 0.000% * 0.3828% (0.86 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2372 (1.78, 1.42, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.934, support = 4.97, residual support = 122.2: O HB3 LYS+ 66 - HG3 LYS+ 66 2.41 +/- 0.15 83.099% * 98.6173% (0.93 4.97 122.25) = 99.979% kept QD1 LEU 71 - HG3 LYS+ 66 3.16 +/- 0.04 16.843% * 0.0989% (0.23 0.02 50.63) = 0.020% HB2 LEU 61 - HG3 LYS+ 66 8.64 +/- 0.43 0.047% * 0.3660% (0.86 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 66 10.92 +/- 0.27 0.010% * 0.3556% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 LYS+ 66 18.50 +/- 0.40 0.000% * 0.3956% (0.93 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 66 15.84 +/- 0.16 0.001% * 0.0785% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 66 37.26 +/- 5.73 0.000% * 0.0883% (0.21 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2373 (1.89, 1.42, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.529, support = 5.12, residual support = 122.2: O T HB2 LYS+ 66 - HG3 LYS+ 66 3.01 +/- 0.12 98.741% * 96.0092% (0.53 5.12 122.25) = 99.997% kept HB2 LYS+ 69 - HG3 LYS+ 66 6.46 +/- 0.54 1.155% * 0.1843% (0.26 0.02 0.02) = 0.002% HG3 GLU- 3 - HG3 LYS+ 66 11.68 +/- 0.24 0.030% * 0.6496% (0.92 0.02 0.02) = 0.000% QB GLU- 94 - HG3 LYS+ 66 11.74 +/- 1.30 0.035% * 0.2971% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 LYS+ 66 14.32 +/- 0.59 0.009% * 0.5306% (0.75 0.02 0.02) = 0.000% T QB GLU- 60 - HG3 LYS+ 66 12.59 +/- 0.32 0.018% * 0.1652% (0.23 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 66 15.67 +/- 1.62 0.006% * 0.3752% (0.53 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 66 18.76 +/- 0.55 0.002% * 0.5306% (0.75 0.02 0.02) = 0.000% T QB GLU- 101 - HG3 LYS+ 66 21.00 +/- 2.71 0.001% * 0.6117% (0.86 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 66 20.72 +/- 0.38 0.001% * 0.4812% (0.68 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 LYS+ 66 18.92 +/- 0.56 0.002% * 0.1652% (0.23 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2374 (2.94, 1.42, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.185, support = 2.43, residual support = 5.4: HB2 ASP- 70 - HG3 LYS+ 66 2.92 +/- 0.22 91.515% * 51.3409% (0.18 2.47 5.00) = 93.996% kept HB2 ASP- 63 - HG3 LYS+ 66 4.60 +/- 0.32 8.317% * 36.0542% (0.18 1.74 11.63) = 5.999% kept HG2 MET 26 - HG3 LYS+ 66 9.35 +/- 0.55 0.095% * 1.8196% (0.81 0.02 0.02) = 0.003% HB2 ASP- 30 - HG3 LYS+ 66 9.98 +/- 0.39 0.060% * 0.4151% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 LYS+ 66 14.32 +/- 0.87 0.007% * 2.0244% (0.90 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 LYS+ 66 16.95 +/- 0.17 0.002% * 2.0791% (0.93 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 66 17.48 +/- 1.56 0.002% * 2.0244% (0.90 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 66 23.61 +/- 0.14 0.000% * 1.6031% (0.71 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 66 29.04 +/- 0.33 0.000% * 0.5832% (0.26 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 66 38.90 +/- 5.27 0.000% * 2.0561% (0.92 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2375 (4.33, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.901, support = 5.0, residual support = 122.2: O HA LYS+ 66 - HG3 LYS+ 66 3.71 +/- 0.04 82.244% * 97.9298% (0.90 5.00 122.25) = 99.962% kept HB2 SER 67 - HG3 LYS+ 66 5.03 +/- 0.24 13.515% * 0.1253% (0.29 0.02 73.52) = 0.021% T HA LYS+ 69 - HG3 LYS+ 66 6.87 +/- 0.11 2.023% * 0.4023% (0.93 0.02 0.02) = 0.010% T HA ALA 65 - HG3 LYS+ 66 6.99 +/- 0.15 1.870% * 0.2298% (0.53 0.02 31.39) = 0.005% T HA SER 95 - HG3 LYS+ 66 10.27 +/- 0.50 0.196% * 0.2626% (0.60 0.02 0.82) = 0.001% HA ASN 29 - HG3 LYS+ 66 11.15 +/- 0.31 0.115% * 0.3747% (0.86 0.02 0.02) = 0.001% HA ASP- 75 - HG3 LYS+ 66 13.77 +/- 0.36 0.032% * 0.3390% (0.78 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 66 21.12 +/- 0.14 0.002% * 0.2462% (0.57 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 66 20.70 +/- 0.35 0.003% * 0.0904% (0.21 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2376 (1.42, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 4.73, residual support = 122.2: O T HG3 LYS+ 66 - HG2 LYS+ 66 1.75 +/- 0.00 99.737% * 98.0884% (0.93 4.73 122.25) = 99.999% kept QB ALA 65 - HG2 LYS+ 66 4.82 +/- 0.30 0.261% * 0.3039% (0.68 0.02 31.39) = 0.001% HB3 LYS+ 58 - HG2 LYS+ 66 12.46 +/- 0.31 0.001% * 0.4056% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 58 - HG2 LYS+ 66 14.42 +/- 0.45 0.000% * 0.4148% (0.93 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 LYS+ 66 13.60 +/- 0.36 0.000% * 0.1044% (0.23 0.02 0.02) = 0.000% QB ALA 13 - HG2 LYS+ 66 20.47 +/- 0.25 0.000% * 0.3959% (0.88 0.02 0.02) = 0.000% HG13 ILE 9 - HG2 LYS+ 66 17.71 +/- 0.43 0.000% * 0.1292% (0.29 0.02 0.02) = 0.000% HG2 ARG+ 78 - HG2 LYS+ 66 17.52 +/- 0.48 0.000% * 0.0932% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 16.70 +/- 0.39 0.000% * 0.0646% (0.14 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2377 (1.05, 1.53, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 4.64, residual support = 50.6: QD2 LEU 71 - HG2 LYS+ 66 2.04 +/- 0.08 99.992% * 98.9254% (0.84 4.64 50.63) = 100.000% kept HB3 LEU 50 - HG2 LYS+ 66 10.31 +/- 0.20 0.006% * 0.4266% (0.84 0.02 0.02) = 0.000% QB ALA 81 - HG2 LYS+ 66 13.01 +/- 0.26 0.002% * 0.1785% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 16.70 +/- 0.39 0.000% * 0.4695% (0.92 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2378 (0.81, 1.53, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.233, support = 4.55, residual support = 50.6: HG LEU 71 - HG2 LYS+ 66 2.04 +/- 0.29 99.541% * 94.7970% (0.23 4.56 50.63) = 99.994% kept QD2 LEU 28 - HG2 LYS+ 66 5.78 +/- 0.59 0.365% * 1.1466% (0.64 0.02 6.83) = 0.004% T QD2 LEU 61 - HG2 LYS+ 66 7.16 +/- 0.53 0.078% * 1.5409% (0.86 0.02 0.02) = 0.001% QD2 LEU 7 - HG2 LYS+ 66 10.84 +/- 0.46 0.007% * 1.0124% (0.57 0.02 0.02) = 0.000% QG2 ILE 79 - HG2 LYS+ 66 10.70 +/- 0.23 0.007% * 0.2575% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 16.70 +/- 0.39 0.001% * 1.0197% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 LYS+ 66 14.04 +/- 0.40 0.002% * 0.2259% (0.13 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2379 (2.94, 1.53, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.319, support = 1.56, residual support = 10.9: HB2 ASP- 63 - HG2 LYS+ 66 3.08 +/- 0.26 90.820% * 38.4749% (0.32 1.49 11.63) = 88.284% kept HB2 ASP- 70 - HG2 LYS+ 66 4.64 +/- 0.16 8.823% * 52.5237% (0.32 2.04 5.00) = 11.709% kept HG2 MET 26 - HG2 LYS+ 66 8.90 +/- 0.53 0.179% * 1.0380% (0.64 0.02 0.02) = 0.005% HB2 ASP- 30 - HG2 LYS+ 66 9.21 +/- 0.41 0.140% * 0.5155% (0.32 0.02 0.02) = 0.002% HE3 LYS+ 58 - HG2 LYS+ 66 14.52 +/- 0.94 0.010% * 1.5078% (0.93 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG2 LYS+ 66 16.50 +/- 1.58 0.005% * 1.5078% (0.93 0.02 0.02) = 0.000% HB2 PHE 51 - HG2 LYS+ 66 16.66 +/- 0.23 0.004% * 1.3553% (0.84 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG2 LYS+ 66 13.55 +/- 1.26 0.018% * 0.2332% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 LYS+ 66 23.64 +/- 0.23 0.000% * 0.8556% (0.53 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 LYS+ 66 28.46 +/- 0.36 0.000% * 0.6775% (0.42 0.02 0.02) = 0.000% HB3 TYR 107 - HG2 LYS+ 66 38.07 +/- 5.05 0.000% * 1.3108% (0.81 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2380 (4.34, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.931, support = 4.71, residual support = 122.2: O HA LYS+ 66 - HG2 LYS+ 66 3.65 +/- 0.01 88.519% * 97.9641% (0.93 4.72 122.25) = 99.963% kept HA ALA 65 - HG2 LYS+ 66 5.78 +/- 0.15 5.741% * 0.3182% (0.71 0.02 31.39) = 0.021% HB2 SER 67 - HG2 LYS+ 66 6.10 +/- 0.28 4.179% * 0.2027% (0.45 0.02 73.52) = 0.010% T HA LYS+ 69 - HG2 LYS+ 66 8.21 +/- 0.21 0.694% * 0.4081% (0.92 0.02 0.02) = 0.003% HA ASN 29 - HG2 LYS+ 66 9.66 +/- 0.25 0.261% * 0.4154% (0.93 0.02 0.02) = 0.001% T HA SER 95 - HG2 LYS+ 66 8.67 +/- 0.52 0.542% * 0.1867% (0.42 0.02 0.82) = 0.001% HA ASP- 75 - HG2 LYS+ 66 14.39 +/- 0.45 0.024% * 0.2693% (0.60 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 66 13.38 +/- 0.49 0.037% * 0.0642% (0.14 0.02 0.02) = 0.000% HA ASP- 55 - HG2 LYS+ 66 21.08 +/- 0.21 0.002% * 0.1712% (0.38 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2381 (1.90, 1.78, 35.07 ppm): 20 chemical-shift based assignments, quality = 0.87, support = 5.09, residual support = 122.3: O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 99.981% * 97.4804% (0.87 5.09 122.25) = 100.000% kept HB3 GLN 56 - QB ARG+ 78 8.04 +/- 0.31 0.011% * 0.0523% (0.12 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LYS+ 66 11.63 +/- 1.15 0.001% * 0.3468% (0.79 0.02 0.02) = 0.000% T HG3 GLU- 3 - HB3 LYS+ 66 13.12 +/- 0.32 0.001% * 0.2852% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB3 LYS+ 66 15.26 +/- 0.55 0.000% * 0.4151% (0.94 0.02 0.02) = 0.000% HB3 GLU- 19 - QB ARG+ 78 10.11 +/- 0.81 0.003% * 0.0170% (0.04 0.02 0.02) = 0.000% QB GLU- 89 - QB ARG+ 78 12.35 +/- 0.83 0.001% * 0.0354% (0.08 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 66 15.03 +/- 1.69 0.000% * 0.0924% (0.21 0.02 0.02) = 0.000% HG3 GLU- 3 - QB ARG+ 78 15.08 +/- 0.22 0.000% * 0.0592% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HB3 LYS+ 66 20.51 +/- 2.77 0.000% * 0.2350% (0.53 0.02 0.02) = 0.000% HB VAL 39 - QB ARG+ 78 13.65 +/- 0.72 0.000% * 0.0294% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ARG+ 78 16.44 +/- 0.25 0.000% * 0.0862% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LYS+ 66 21.02 +/- 0.59 0.000% * 0.2518% (0.57 0.02 0.02) = 0.000% QB GLU- 94 - QB ARG+ 78 17.52 +/- 1.20 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 66 20.07 +/- 0.55 0.000% * 0.1707% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB ARG+ 78 17.87 +/- 0.19 0.000% * 0.0795% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 66 22.31 +/- 0.32 0.000% * 0.1416% (0.32 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LYS+ 66 24.83 +/- 0.29 0.000% * 0.0822% (0.19 0.02 0.02) = 0.000% QB GLU- 101 - QB ARG+ 78 25.63 +/- 2.77 0.000% * 0.0488% (0.11 0.02 0.02) = 0.000% QB GLU- 98 - QB ARG+ 78 22.33 +/- 1.66 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.94, 1.78, 35.07 ppm): 22 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 51.7: HB2 PHE 51 - QB ARG+ 78 1.94 +/- 0.02 96.558% * 77.8479% (0.18 2.96 51.73) = 99.956% kept HB2 ASP- 70 - HB3 LYS+ 66 3.47 +/- 0.22 3.124% * 0.9650% (0.32 0.02 5.00) = 0.040% HB2 ASP- 63 - HB3 LYS+ 66 5.23 +/- 0.26 0.265% * 0.9650% (0.32 0.02 11.63) = 0.003% HB2 ASP- 55 - QB ARG+ 78 7.47 +/- 0.24 0.030% * 0.3324% (0.11 0.02 0.02) = 0.000% HG2 MET 26 - HB3 LYS+ 66 10.75 +/- 0.52 0.003% * 1.9432% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 58 - QB ARG+ 78 9.25 +/- 0.56 0.009% * 0.5858% (0.20 0.02 0.02) = 0.000% HB2 ASP- 30 - HB3 LYS+ 66 10.91 +/- 0.41 0.003% * 0.9650% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 LYS+ 66 16.27 +/- 0.94 0.000% * 2.8227% (0.94 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 LYS+ 66 18.38 +/- 1.68 0.000% * 2.8227% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - QB ARG+ 78 12.13 +/- 0.41 0.002% * 0.2632% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 66 14.32 +/- 1.43 0.001% * 0.4365% (0.15 0.02 0.02) = 0.000% HG2 MET 26 - QB ARG+ 78 13.97 +/- 0.44 0.001% * 0.4033% (0.13 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 LYS+ 66 19.28 +/- 0.17 0.000% * 2.5371% (0.85 0.02 0.02) = 0.000% HD3 ARG+ 74 - QB ARG+ 78 11.76 +/- 0.79 0.002% * 0.0906% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 33 - QB ARG+ 78 18.13 +/- 0.45 0.000% * 0.5858% (0.20 0.02 0.02) = 0.000% HB2 ASP- 63 - QB ARG+ 78 15.68 +/- 0.25 0.000% * 0.2003% (0.07 0.02 0.02) = 0.000% HB2 ASP- 30 - QB ARG+ 78 15.79 +/- 0.34 0.000% * 0.2003% (0.07 0.02 0.02) = 0.000% HB2 ASP- 70 - QB ARG+ 78 16.77 +/- 0.15 0.000% * 0.2003% (0.07 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 LYS+ 66 25.89 +/- 0.19 0.000% * 1.6016% (0.53 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 66 31.27 +/- 0.30 0.000% * 1.2683% (0.42 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 LYS+ 66 38.78 +/- 4.87 0.000% * 2.4539% (0.82 0.02 0.02) = 0.000% HB3 TYR 107 - QB ARG+ 78 38.70 +/- 8.17 0.000% * 0.5093% (0.17 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2383 (4.32, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.61, support = 4.97, residual support = 122.2: O HA LYS+ 66 - HB3 LYS+ 66 2.31 +/- 0.03 98.755% * 96.2058% (0.61 4.97 122.25) = 99.998% kept HA ASP- 55 - QB ARG+ 78 5.31 +/- 0.28 0.715% * 0.1174% (0.18 0.02 0.02) = 0.001% HA ALA 65 - HB3 LYS+ 66 6.25 +/- 0.16 0.260% * 0.1331% (0.21 0.02 31.39) = 0.000% HA LYS+ 69 - HB3 LYS+ 66 8.67 +/- 0.20 0.036% * 0.4342% (0.68 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LYS+ 66 6.81 +/- 0.29 0.157% * 0.0923% (0.15 0.02 0.57) = 0.000% HA SER 95 - HB3 LYS+ 66 9.83 +/- 0.49 0.018% * 0.5770% (0.91 0.02 0.82) = 0.000% HA ASP- 75 - QB ARG+ 78 8.43 +/- 0.07 0.042% * 0.1238% (0.20 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 66 11.91 +/- 0.25 0.005% * 0.3385% (0.53 0.02 0.02) = 0.000% HA ASP- 75 - HB3 LYS+ 66 16.00 +/- 0.41 0.001% * 0.5966% (0.94 0.02 0.02) = 0.000% HA VAL 82 - QB ARG+ 78 11.88 +/- 0.22 0.005% * 0.0702% (0.11 0.02 0.02) = 0.000% HA LYS+ 69 - QB ARG+ 78 13.43 +/- 0.12 0.003% * 0.0901% (0.14 0.02 0.02) = 0.000% HA ASN 29 - QB ARG+ 78 16.00 +/- 0.31 0.001% * 0.0702% (0.11 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 66 23.42 +/- 0.17 0.000% * 0.5656% (0.89 0.02 0.02) = 0.000% HA VAL 82 - HB3 LYS+ 66 22.43 +/- 0.31 0.000% * 0.3385% (0.53 0.02 0.02) = 0.000% HA SER 95 - QB ARG+ 78 19.52 +/- 0.59 0.000% * 0.1197% (0.19 0.02 0.02) = 0.000% HA LYS+ 66 - QB ARG+ 78 18.55 +/- 0.14 0.000% * 0.0803% (0.13 0.02 0.02) = 0.000% HB2 SER 27 - QB ARG+ 78 16.72 +/- 0.35 0.001% * 0.0191% (0.03 0.02 0.02) = 0.000% HA ALA 65 - QB ARG+ 78 19.13 +/- 0.25 0.000% * 0.0276% (0.04 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2384 (1.54, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.787, support = 4.84, residual support = 122.2: O HG2 LYS+ 66 - HB2 LYS+ 66 2.67 +/- 0.09 99.758% * 97.5674% (0.79 4.84 122.25) = 99.999% kept QD LYS+ 69 - HB2 LYS+ 66 8.68 +/- 0.72 0.137% * 0.2734% (0.53 0.02 0.02) = 0.000% HG LEU 61 - HB2 LYS+ 66 9.68 +/- 0.82 0.054% * 0.4829% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 LYS+ 66 9.94 +/- 0.53 0.046% * 0.4733% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 66 14.49 +/- 0.32 0.004% * 0.3126% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 LYS+ 66 20.15 +/- 0.79 0.001% * 0.4829% (0.94 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 LYS+ 66 18.29 +/- 0.44 0.001% * 0.1343% (0.26 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 66 58.29 +/-12.18 0.000% * 0.2734% (0.53 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2385 (1.42, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.904, support = 4.86, residual support = 109.4: O T HG3 LYS+ 66 - HB2 LYS+ 66 3.01 +/- 0.12 78.771% * 61.6234% (0.91 5.12 122.25) = 85.907% kept QB ALA 65 - HB2 LYS+ 66 3.81 +/- 0.32 21.213% * 37.5404% (0.87 3.26 31.39) = 14.093% kept HB3 LYS+ 58 - HB2 LYS+ 66 14.49 +/- 0.32 0.006% * 0.2380% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 58 - HB2 LYS+ 66 16.40 +/- 0.47 0.003% * 0.2164% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LYS+ 66 15.58 +/- 0.39 0.004% * 0.1119% (0.42 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 66 22.29 +/- 0.28 0.000% * 0.1907% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 18.72 +/- 0.41 0.001% * 0.0407% (0.15 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 66 20.15 +/- 0.40 0.001% * 0.0385% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2386 (1.05, 1.91, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 5.13, residual support = 50.6: T QD2 LEU 71 - HB2 LYS+ 66 3.76 +/- 0.07 99.898% * 99.0273% (0.85 5.13 50.63) = 100.000% kept HB3 LEU 50 - HB2 LYS+ 66 12.63 +/- 0.19 0.070% * 0.3861% (0.85 0.02 0.02) = 0.000% QB ALA 81 - HB2 LYS+ 66 14.91 +/- 0.27 0.026% * 0.1616% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 18.72 +/- 0.41 0.007% * 0.4249% (0.93 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2387 (0.83, 1.91, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.94, support = 4.42, residual support = 50.6: HG LEU 71 - HB2 LYS+ 66 4.32 +/- 0.09 97.080% * 97.0694% (0.94 4.42 50.63) = 99.994% kept QD2 LEU 61 - HB2 LYS+ 66 8.82 +/- 0.63 1.510% * 0.1808% (0.39 0.02 0.02) = 0.003% QD1 LEU 68 - HB2 LYS+ 66 9.24 +/- 0.42 1.061% * 0.1650% (0.35 0.02 0.33) = 0.002% QG2 ILE 79 - HB2 LYS+ 66 12.79 +/- 0.22 0.144% * 0.4311% (0.92 0.02 0.02) = 0.001% QG2 VAL 84 - HB2 LYS+ 66 15.32 +/- 0.51 0.050% * 0.4244% (0.91 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LYS+ 66 15.36 +/- 0.19 0.048% * 0.2845% (0.61 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 66 16.31 +/- 0.57 0.035% * 0.3193% (0.68 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LYS+ 66 17.30 +/- 0.25 0.024% * 0.3361% (0.72 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LYS+ 66 18.95 +/- 0.39 0.014% * 0.3521% (0.75 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 18.72 +/- 0.41 0.015% * 0.3015% (0.65 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LYS+ 66 18.35 +/- 1.42 0.019% * 0.1357% (0.29 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 5.12, residual support = 122.2: O HA LYS+ 66 - HB2 LYS+ 66 2.60 +/- 0.04 98.177% * 97.6304% (0.79 5.12 122.25) = 99.997% kept HA ALA 65 - HB2 LYS+ 66 5.32 +/- 0.31 1.402% * 0.1714% (0.35 0.02 31.39) = 0.003% HA SER 95 - HB2 LYS+ 66 8.29 +/- 0.49 0.100% * 0.3815% (0.79 0.02 0.82) = 0.000% HB2 SER 67 - HB2 LYS+ 66 7.08 +/- 0.43 0.264% * 0.0800% (0.17 0.02 73.52) = 0.000% HA LYS+ 69 - HB2 LYS+ 66 9.71 +/- 0.43 0.037% * 0.4096% (0.85 0.02 0.02) = 0.000% HA ASN 29 - HB2 LYS+ 66 10.99 +/- 0.28 0.017% * 0.3491% (0.72 0.02 0.02) = 0.000% HA ASP- 75 - HB2 LYS+ 66 16.64 +/- 0.47 0.001% * 0.4408% (0.91 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 66 23.32 +/- 0.21 0.000% * 0.3657% (0.75 0.02 0.02) = 0.000% HA VAL 82 - HB2 LYS+ 66 21.56 +/- 0.38 0.000% * 0.1714% (0.35 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2389 (7.38, 1.60, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.02, residual support = 122.3: HN LYS+ 66 - QD LYS+ 66 3.76 +/- 0.12 99.992% * 99.8344% (0.86 6.02 122.25) = 100.000% kept HD22 ASN 12 - QD LYS+ 66 19.72 +/- 0.97 0.005% * 0.0781% (0.20 0.02 0.02) = 0.000% QE PHE 16 - QD LYS+ 66 21.85 +/- 0.31 0.003% * 0.0875% (0.23 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.69, 1.60, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 5.05, residual support = 73.5: HN SER 67 - QD LYS+ 66 3.97 +/- 0.07 99.973% * 99.6231% (0.90 5.05 73.52) = 100.000% kept HN ALA 81 - QD LYS+ 66 15.66 +/- 0.29 0.027% * 0.3769% (0.86 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.38, 1.53, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.2, residual support = 122.3: HN LYS+ 66 - HG2 LYS+ 66 2.41 +/- 0.16 100.000% * 99.8616% (0.88 7.20 122.25) = 100.000% kept HD22 ASN 12 - HG2 LYS+ 66 21.63 +/- 0.90 0.000% * 0.0653% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG2 LYS+ 66 23.61 +/- 0.33 0.000% * 0.0731% (0.23 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2393 (7.38, 1.42, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.31, residual support = 122.3: HN LYS+ 66 - HG3 LYS+ 66 3.77 +/- 0.21 99.996% * 99.8637% (0.88 7.31 122.25) = 100.000% kept HD22 ASN 12 - HG3 LYS+ 66 22.84 +/- 0.89 0.002% * 0.0643% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG3 LYS+ 66 24.23 +/- 0.31 0.001% * 0.0720% (0.23 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2394 (8.69, 1.42, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 6.61, residual support = 73.5: HN SER 67 - HG3 LYS+ 66 2.02 +/- 0.31 100.000% * 99.7121% (0.93 6.61 73.52) = 100.000% kept HN ALA 81 - HG3 LYS+ 66 17.84 +/- 0.28 0.000% * 0.2879% (0.88 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 7.2, residual support = 122.3: O HN LYS+ 66 - HB3 LYS+ 66 3.75 +/- 0.21 99.748% * 99.7756% (0.89 7.20 122.25) = 100.000% kept QE PHE 16 - QB ARG+ 78 11.28 +/- 0.27 0.141% * 0.0152% (0.05 0.02 0.02) = 0.000% HD22 ASN 12 - QB ARG+ 78 12.53 +/- 1.18 0.096% * 0.0135% (0.04 0.02 0.02) = 0.000% HN LYS+ 66 - QB ARG+ 78 16.93 +/- 0.19 0.012% * 0.0575% (0.18 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LYS+ 66 24.60 +/- 0.86 0.001% * 0.0652% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HB3 LYS+ 66 26.12 +/- 0.29 0.001% * 0.0730% (0.23 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 6.12, residual support = 73.5: HN SER 67 - HB3 LYS+ 66 2.35 +/- 0.31 99.885% * 99.5576% (0.93 6.12 73.52) = 100.000% kept HN ALA 81 - QB ARG+ 78 7.77 +/- 0.22 0.113% * 0.0644% (0.18 0.02 0.02) = 0.000% HN ALA 81 - HB3 LYS+ 66 19.87 +/- 0.22 0.000% * 0.3105% (0.89 0.02 0.02) = 0.000% HN SER 67 - QB ARG+ 78 16.91 +/- 0.16 0.001% * 0.0675% (0.19 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 7.42, residual support = 122.3: O HN LYS+ 66 - HB2 LYS+ 66 2.87 +/- 0.23 99.999% * 99.6540% (0.68 7.42 122.25) = 100.000% kept HD22 ASN 12 - HB2 LYS+ 66 23.69 +/- 0.94 0.000% * 0.1659% (0.42 0.02 0.02) = 0.000% QE PHE 16 - HB2 LYS+ 66 25.82 +/- 0.31 0.000% * 0.1801% (0.46 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2398 (8.68, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 6.47, residual support = 73.5: HN SER 67 - HB2 LYS+ 66 3.55 +/- 0.32 99.993% * 99.6909% (0.89 6.47 73.52) = 100.000% kept HN ALA 81 - HB2 LYS+ 66 19.27 +/- 0.26 0.004% * 0.2366% (0.68 0.02 0.02) = 0.000% HN VAL 84 - HB2 LYS+ 66 20.57 +/- 0.63 0.003% * 0.0725% (0.21 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 6.77, residual support = 122.2: O HN LYS+ 66 - HA LYS+ 66 2.93 +/- 0.01 99.790% * 99.6324% (0.85 6.77 122.25) = 100.000% kept HN LYS+ 66 - HA ASN 29 8.22 +/- 0.25 0.210% * 0.2129% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 55 22.80 +/- 0.12 0.000% * 0.1547% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.68, 4.34, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.9, residual support = 73.5: O HN SER 67 - HA LYS+ 66 2.88 +/- 0.07 99.926% * 98.8258% (0.81 5.90 73.52) = 100.000% kept HN SER 67 - HA ASN 29 11.64 +/- 0.21 0.023% * 0.2423% (0.58 0.02 0.02) = 0.000% HN ALA 81 - HA ASN 29 12.67 +/- 0.24 0.014% * 0.1860% (0.45 0.02 0.02) = 0.000% HN ALA 81 - HA ASP- 55 13.38 +/- 0.39 0.010% * 0.1352% (0.33 0.02 0.02) = 0.000% HN VAL 84 - HA ASN 29 11.65 +/- 0.46 0.024% * 0.0570% (0.14 0.02 0.02) = 0.000% HN ALA 81 - HA LYS+ 66 19.76 +/- 0.20 0.001% * 0.2573% (0.62 0.02 0.02) = 0.000% HN SER 67 - HA ASP- 55 22.54 +/- 0.16 0.000% * 0.1761% (0.42 0.02 0.02) = 0.000% HN VAL 84 - HA LYS+ 66 21.17 +/- 0.54 0.001% * 0.0789% (0.19 0.02 0.02) = 0.000% HN VAL 84 - HA ASP- 55 21.56 +/- 0.37 0.001% * 0.0414% (0.10 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.349, support = 6.4, residual support = 89.1: O HN ASN 29 - HA ASN 29 2.69 +/- 0.02 99.852% * 99.3444% (0.35 6.40 89.13) = 99.999% kept HN ASN 29 - HA LYS+ 66 8.00 +/- 0.22 0.147% * 0.4298% (0.48 0.02 0.02) = 0.001% HN ASN 29 - HA ASP- 55 22.28 +/- 0.24 0.000% * 0.2258% (0.25 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2402 (4.34, 1.88, 33.45 ppm): 18 chemical-shift based assignments, quality = 0.303, support = 3.95, residual support = 56.1: O HA LYS+ 69 - HB2 LYS+ 69 2.93 +/- 0.19 83.381% * 90.9621% (0.30 3.95 56.10) = 99.945% kept HB2 SER 67 - HB2 LYS+ 69 4.07 +/- 0.56 16.246% * 0.2509% (0.17 0.02 27.60) = 0.054% HA LYS+ 66 - HB2 LYS+ 69 8.51 +/- 0.48 0.160% * 0.4727% (0.31 0.02 0.02) = 0.001% HA ASN 29 - HB VAL 39 11.87 +/- 0.44 0.020% * 1.1464% (0.76 0.02 0.02) = 0.000% HA ASP- 75 - HB2 LYS+ 69 10.60 +/- 0.68 0.038% * 0.2893% (0.19 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 69 8.72 +/- 0.60 0.125% * 0.0835% (0.06 0.02 0.02) = 0.000% HA ALA 65 - HB2 LYS+ 69 12.45 +/- 0.42 0.015% * 0.3819% (0.25 0.02 0.02) = 0.000% HA ASN 29 - HB2 LYS+ 69 15.73 +/- 0.34 0.004% * 0.4769% (0.31 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 39 19.08 +/- 0.38 0.001% * 0.9180% (0.61 0.02 0.02) = 0.000% HA SER 95 - HB VAL 39 18.40 +/- 0.80 0.001% * 0.4713% (0.31 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 39 19.80 +/- 0.63 0.001% * 0.6953% (0.46 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 39 21.54 +/- 0.31 0.001% * 1.1363% (0.75 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 69 16.63 +/- 0.51 0.003% * 0.1961% (0.13 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 39 22.36 +/- 0.44 0.000% * 1.1064% (0.73 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 39 20.10 +/- 1.02 0.001% * 0.4303% (0.28 0.02 0.02) = 0.000% HB2 SER 67 - HB VAL 39 21.51 +/- 0.31 0.001% * 0.6031% (0.40 0.02 0.02) = 0.000% HA VAL 4 - HB VAL 39 20.76 +/- 0.38 0.001% * 0.2008% (0.13 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 69 20.92 +/- 0.39 0.001% * 0.1790% (0.12 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2403 (4.34, 1.55, 33.45 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 4.18, residual support = 56.1: O T HA LYS+ 69 - HB3 LYS+ 69 2.53 +/- 0.15 94.406% * 97.6372% (0.44 4.18 56.10) = 99.985% kept HB2 SER 67 - HB3 LYS+ 69 4.49 +/- 0.76 5.365% * 0.2544% (0.24 0.02 27.60) = 0.015% HA LYS+ 66 - HB3 LYS+ 69 9.44 +/- 0.39 0.041% * 0.4793% (0.45 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 69 7.58 +/- 0.66 0.144% * 0.0847% (0.08 0.02 0.02) = 0.000% HA ASP- 75 - HB3 LYS+ 69 9.46 +/- 0.42 0.035% * 0.2933% (0.28 0.02 0.02) = 0.000% HA ALA 65 - HB3 LYS+ 69 13.16 +/- 0.39 0.005% * 0.3872% (0.37 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 69 15.89 +/- 0.46 0.002% * 0.4836% (0.46 0.02 0.02) = 0.000% T HA SER 95 - HB3 LYS+ 69 17.34 +/- 0.60 0.001% * 0.1988% (0.19 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 69 20.26 +/- 0.34 0.000% * 0.1815% (0.17 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2404 (4.34, 1.56, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.244, support = 4.02, residual support = 53.5: T HA LYS+ 69 - QD LYS+ 69 3.52 +/- 0.57 80.186% * 68.6127% (0.25 4.21 56.10) = 90.731% kept HB2 SER 67 - QD LYS+ 69 5.14 +/- 0.87 18.832% * 29.8346% (0.22 2.11 27.60) = 9.265% kept HA LYS+ 66 - QD LYS+ 69 8.49 +/- 0.68 0.465% * 0.3498% (0.27 0.02 0.02) = 0.003% HA VAL 4 - QD LYS+ 69 9.08 +/- 0.78 0.321% * 0.1204% (0.09 0.02 0.02) = 0.001% HA ASP- 75 - QD LYS+ 69 10.35 +/- 0.75 0.123% * 0.1604% (0.12 0.02 0.02) = 0.000% HA ALA 65 - QD LYS+ 69 12.22 +/- 0.66 0.049% * 0.3690% (0.28 0.02 0.02) = 0.000% HA ASN 29 - QD LYS+ 69 15.55 +/- 0.59 0.011% * 0.3690% (0.28 0.02 0.02) = 0.000% T HA SER 95 - QD LYS+ 69 15.76 +/- 0.49 0.010% * 0.0973% (0.07 0.02 0.02) = 0.000% HA ASP- 55 - QD LYS+ 69 19.18 +/- 0.77 0.003% * 0.0868% (0.07 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2405 (2.92, 2.63, 40.25 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.0, residual support = 61.5: O T HB2 ASP- 70 - HB3 ASP- 70 1.75 +/- 0.00 99.923% * 97.1714% (0.75 4.00 61.48) = 100.000% kept T HB2 ASP- 63 - HB3 ASP- 70 5.88 +/- 0.27 0.073% * 0.4859% (0.75 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 70 11.76 +/- 1.44 0.002% * 0.4358% (0.68 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 70 11.74 +/- 0.43 0.001% * 0.4859% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 70 13.87 +/- 0.93 0.000% * 0.1500% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 70 20.04 +/- 1.72 0.000% * 0.2751% (0.43 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 70 19.30 +/- 1.54 0.000% * 0.1500% (0.23 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 ASP- 70 17.40 +/- 0.15 0.000% * 0.0750% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 70 22.56 +/- 0.26 0.000% * 0.2947% (0.46 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 70 30.05 +/- 0.37 0.000% * 0.4763% (0.74 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2406 (4.39, 2.92, 40.25 ppm): 36 chemical-shift based assignments, quality = 0.753, support = 3.26, residual support = 55.5: O T HA ASP- 70 - HB2 ASP- 70 2.77 +/- 0.05 61.388% * 47.8557% (0.75 3.28 61.48) = 61.703% kept O T HA ASP- 30 - HB2 ASP- 30 2.99 +/- 0.06 38.466% * 47.4008% (0.75 3.24 45.94) = 38.296% kept T HA ASP- 70 - HB2 ASP- 63 8.47 +/- 0.29 0.076% * 0.2922% (0.75 0.02 0.02) = 0.000% T HA ASP- 30 - HB2 ASP- 63 11.75 +/- 0.67 0.011% * 0.2922% (0.75 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 63 11.60 +/- 0.25 0.011% * 0.1658% (0.43 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 30 11.28 +/- 0.36 0.014% * 0.1099% (0.28 0.02 0.02) = 0.000% T HA ASP- 70 - HB2 ASP- 30 13.80 +/- 0.34 0.004% * 0.2922% (0.75 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 70 12.08 +/- 0.29 0.009% * 0.1099% (0.28 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 63 13.56 +/- 0.43 0.005% * 0.2126% (0.55 0.02 0.02) = 0.000% T HA ASP- 30 - HB2 ASP- 70 14.48 +/- 0.34 0.003% * 0.2922% (0.75 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 70 15.55 +/- 0.43 0.002% * 0.2126% (0.55 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 70 15.63 +/- 0.41 0.002% * 0.1658% (0.43 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 30 14.06 +/- 0.28 0.004% * 0.0814% (0.21 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 63 15.81 +/- 0.36 0.002% * 0.1099% (0.28 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 30 18.26 +/- 0.22 0.001% * 0.1658% (0.43 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 30 19.35 +/- 0.35 0.001% * 0.2126% (0.55 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 63 19.78 +/- 0.32 0.000% * 0.1776% (0.46 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 63 17.53 +/- 0.63 0.001% * 0.0814% (0.21 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 70 21.47 +/- 0.48 0.000% * 0.1776% (0.46 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 30 23.79 +/- 0.24 0.000% * 0.1776% (0.46 0.02 0.02) = 0.000% HA GLN 56 - HB3 PHE 16 19.63 +/- 0.88 0.001% * 0.0452% (0.12 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 70 23.37 +/- 0.31 0.000% * 0.0814% (0.21 0.02 0.02) = 0.000% T HA LYS+ 58 - HB3 PHE 16 22.75 +/- 0.47 0.000% * 0.0542% (0.14 0.02 0.02) = 0.000% T HA ASP- 30 - HB3 PHE 16 24.02 +/- 0.22 0.000% * 0.0744% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 30 37.11 +/- 7.20 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 PHE 16 23.55 +/- 0.45 0.000% * 0.0422% (0.11 0.02 0.02) = 0.000% HA VAL 4 - HB3 PHE 16 24.19 +/- 0.21 0.000% * 0.0280% (0.07 0.02 0.02) = 0.000% HB THR 42 - HB3 PHE 16 23.43 +/- 0.33 0.000% * 0.0207% (0.05 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 PHE 16 30.33 +/- 0.37 0.000% * 0.0744% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 63 43.88 +/- 6.25 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 70 45.64 +/- 7.79 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 PHE 16 45.09 +/-13.82 0.000% * 0.0647% (0.17 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 30 44.47 +/- 8.91 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB3 PHE 16 50.42 +/-16.59 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 70 52.27 +/-10.24 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 63 51.06 +/- 8.55 0.000% * 0.0513% (0.13 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2407 (2.63, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.755, support = 4.0, residual support = 61.5: O T HB3 ASP- 70 - HB2 ASP- 70 1.75 +/- 0.00 99.555% * 93.4085% (0.75 4.00 61.48) = 99.999% kept QB ASN 29 - HB2 ASP- 30 4.65 +/- 0.48 0.344% * 0.1593% (0.26 0.02 39.58) = 0.001% T HB3 ASP- 70 - HB2 ASP- 63 5.88 +/- 0.27 0.073% * 0.4671% (0.75 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 63 7.83 +/- 0.65 0.015% * 0.1593% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 30 9.22 +/- 0.30 0.005% * 0.4630% (0.75 0.02 16.44) = 0.000% HE3 LYS+ 32 - HB2 ASP- 63 10.12 +/- 0.89 0.003% * 0.4630% (0.75 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB2 ASP- 30 11.74 +/- 0.43 0.001% * 0.4671% (0.75 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 70 11.71 +/- 0.38 0.001% * 0.1593% (0.26 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 30 15.49 +/- 3.76 0.001% * 0.1442% (0.23 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 30 18.27 +/- 3.65 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 70 15.95 +/- 0.64 0.000% * 0.4630% (0.75 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 63 17.05 +/- 2.84 0.001% * 0.1442% (0.23 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 70 20.58 +/- 4.38 0.000% * 0.1442% (0.23 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 30 16.21 +/- 0.44 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 63 22.00 +/- 2.42 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 70 17.26 +/- 0.27 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 30 22.78 +/- 4.22 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 70 25.18 +/- 3.72 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 63 19.25 +/- 0.25 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 PHE 16 21.55 +/- 0.38 0.000% * 0.1179% (0.19 0.02 0.02) = 0.000% HB3 ASP- 6 - HB3 PHE 16 17.69 +/- 0.22 0.000% * 0.0331% (0.05 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 63 28.29 +/- 3.12 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 70 30.66 +/- 4.15 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 30 37.87 +/- 8.05 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASN 29 - HB3 PHE 16 23.68 +/- 0.16 0.000% * 0.0406% (0.07 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB3 PHE 16 30.05 +/- 0.37 0.000% * 0.1190% (0.19 0.02 0.02) = 0.000% QB MET 102 - HB3 PHE 16 33.19 +/- 4.89 0.000% * 0.1187% (0.19 0.02 0.02) = 0.000% QB ASP- 105 - HB3 PHE 16 34.58 +/- 7.96 0.000% * 0.0533% (0.09 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 70 45.10 +/- 8.90 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 63 43.82 +/- 7.38 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - HB3 PHE 16 31.74 +/- 4.34 0.000% * 0.0367% (0.06 0.02 0.02) = 0.000% QB ASP- 112 - HB3 PHE 16 43.54 +/-14.03 0.000% * 0.0331% (0.05 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2408 (2.92, 4.39, 57.08 ppm): 11 chemical-shift based assignments, quality = 0.734, support = 3.28, residual support = 61.5: O T HB2 ASP- 70 - HA ASP- 70 2.77 +/- 0.05 99.765% * 96.3898% (0.73 3.28 61.48) = 99.999% kept T HB2 ASP- 63 - HA ASP- 70 8.47 +/- 0.29 0.124% * 0.5885% (0.73 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA ASP- 70 9.71 +/- 1.50 0.090% * 0.4660% (0.58 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 13.80 +/- 0.34 0.007% * 0.5885% (0.73 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 70 12.78 +/- 0.94 0.011% * 0.2734% (0.34 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 17.16 +/- 0.12 0.002% * 0.1521% (0.19 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 21.33 +/- 1.48 0.001% * 0.2734% (0.34 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 21.10 +/- 0.31 0.001% * 0.2734% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 22.18 +/- 1.64 0.000% * 0.2507% (0.31 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 30.33 +/- 0.37 0.000% * 0.6084% (0.76 0.02 0.02) = 0.000% T HB3 TYR 107 - HA ASP- 70 42.56 +/- 5.93 0.000% * 0.1358% (0.17 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2409 (2.63, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.31, residual support = 61.5: O T HB3 ASP- 70 - HA ASP- 70 2.98 +/- 0.02 99.980% * 97.8477% (0.76 3.31 61.48) = 100.000% kept QB ASN 29 - HA ASP- 70 13.59 +/- 0.34 0.011% * 0.2015% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 70 17.09 +/- 0.70 0.003% * 0.5856% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 70 16.70 +/- 0.27 0.003% * 0.1643% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 70 22.54 +/- 4.16 0.002% * 0.1823% (0.23 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 70 27.26 +/- 3.57 0.000% * 0.5895% (0.76 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 70 32.70 +/- 4.19 0.000% * 0.2649% (0.34 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 70 46.79 +/- 9.16 0.000% * 0.1643% (0.21 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2410 (2.50, 4.39, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.714, support = 0.0189, residual support = 0.0189: HB3 ASP- 63 - HA ASP- 70 8.86 +/- 0.24 92.148% * 38.9193% (0.75 0.02 0.02) = 94.724% kept HB3 ASP- 30 - HA ASP- 70 15.08 +/- 0.52 3.874% * 37.8952% (0.73 0.02 0.02) = 3.878% QB MET 96 - HA ASP- 70 15.34 +/- 1.31 3.887% * 13.3942% (0.26 0.02 0.02) = 1.375% QB ASP- 15 - HA ASP- 70 28.15 +/- 0.38 0.090% * 9.7913% (0.19 0.02 0.02) = 0.023% Distance limit 3.87 A violated in 20 structures by 4.99 A, eliminated. Peak unassigned. Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 5.82, residual support = 56.1: O HN LYS+ 69 - HB2 LYS+ 69 2.63 +/- 0.28 99.975% * 97.3009% (0.31 5.82 56.10) = 100.000% kept HN ASP- 15 - HB VAL 39 12.19 +/- 0.76 0.015% * 0.7872% (0.74 0.02 0.02) = 0.000% HN GLU- 89 - HB VAL 39 12.70 +/- 0.40 0.010% * 0.5517% (0.52 0.02 0.02) = 0.000% HN LYS+ 69 - HB VAL 39 21.16 +/- 0.36 0.000% * 0.8031% (0.76 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LYS+ 69 29.62 +/- 0.44 0.000% * 0.3275% (0.31 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LYS+ 69 28.61 +/- 0.43 0.000% * 0.2295% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.25, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 5.91, residual support = 54.6: HN ASP- 70 - HB3 LYS+ 69 3.90 +/- 0.29 99.979% * 98.7576% (0.35 5.91 54.59) = 100.000% kept HN ASP- 52 - HB3 LYS+ 69 16.77 +/- 0.33 0.018% * 0.4137% (0.43 0.02 0.02) = 0.000% HN ASP- 90 - HB3 LYS+ 69 27.37 +/- 1.77 0.001% * 0.4137% (0.43 0.02 0.02) = 0.000% HN ASP- 93 - HB3 LYS+ 69 23.27 +/- 0.66 0.002% * 0.0974% (0.10 0.02 0.02) = 0.000% HN THR 111 - HB3 LYS+ 69 47.14 +/- 9.87 0.000% * 0.3176% (0.33 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 6.09, residual support = 56.1: O HN LYS+ 69 - HB3 LYS+ 69 2.45 +/- 0.38 99.999% * 99.0070% (0.30 6.09 56.10) = 100.000% kept HN SER 95 - HB3 LYS+ 69 19.28 +/- 0.74 0.001% * 0.2447% (0.22 0.02 0.02) = 0.000% HN ALA 13 - HB3 LYS+ 69 26.35 +/- 0.39 0.000% * 0.2645% (0.24 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LYS+ 69 28.87 +/- 0.52 0.000% * 0.3842% (0.35 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LYS+ 69 28.52 +/- 0.48 0.000% * 0.0995% (0.09 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2416 (8.44, 4.34, 59.66 ppm): 10 chemical-shift based assignments, quality = 0.575, support = 5.75, residual support = 51.9: O HN LYS+ 69 - HA LYS+ 69 2.75 +/- 0.01 55.129% * 87.8835% (0.62 6.01 56.10) = 90.798% kept O HN SER 95 - HA SER 95 2.85 +/- 0.07 44.868% * 10.9432% (0.15 3.12 10.46) = 9.202% kept HN LYS+ 69 - HA SER 95 15.26 +/- 0.35 0.002% * 0.1430% (0.30 0.02 0.02) = 0.000% HN SER 95 - HA LYS+ 69 18.59 +/- 0.73 0.001% * 0.1435% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 95 20.03 +/- 0.76 0.000% * 0.0520% (0.11 0.02 0.02) = 0.000% HN ASP- 15 - HA LYS+ 69 27.47 +/- 0.34 0.000% * 0.3318% (0.70 0.02 0.02) = 0.000% HN ALA 13 - HA LYS+ 69 24.93 +/- 0.22 0.000% * 0.1572% (0.33 0.02 0.02) = 0.000% HN ALA 13 - HA SER 95 22.79 +/- 0.76 0.000% * 0.0769% (0.16 0.02 0.02) = 0.000% HN ASP- 15 - HA SER 95 28.65 +/- 0.75 0.000% * 0.1624% (0.34 0.02 0.02) = 0.000% HN GLU- 89 - HA LYS+ 69 26.75 +/- 0.50 0.000% * 0.1063% (0.23 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2417 (8.45, 1.56, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 6.12, residual support = 56.1: HN LYS+ 69 - QD LYS+ 69 4.18 +/- 0.38 99.997% * 99.4582% (0.30 6.12 56.10) = 100.000% kept HN ASP- 15 - QD LYS+ 69 27.75 +/- 0.61 0.001% * 0.3185% (0.29 0.02 0.02) = 0.000% HN GLU- 89 - QD LYS+ 69 26.63 +/- 0.61 0.002% * 0.2232% (0.20 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 6.5, residual support = 54.6: HN ASP- 70 - QD LYS+ 69 3.78 +/- 0.32 99.972% * 97.7904% (0.13 6.50 54.59) = 100.000% kept HN ASP- 52 - QD LYS+ 69 15.90 +/- 0.77 0.023% * 0.6575% (0.29 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 69 21.42 +/- 0.68 0.003% * 0.3265% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 69 25.45 +/- 1.60 0.001% * 0.4608% (0.20 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 69 43.47 +/- 8.63 0.000% * 0.6473% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 69 51.60 +/-11.83 0.000% * 0.1175% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.42, residual support = 61.5: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.01 99.996% * 97.3589% (0.34 5.42 61.48) = 100.000% kept HN ASP- 52 - HA ASP- 70 16.40 +/- 0.19 0.003% * 0.7859% (0.75 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 20.61 +/- 0.80 0.001% * 0.3903% (0.37 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 25.42 +/- 1.64 0.000% * 0.5507% (0.52 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 49.09 +/- 8.81 0.000% * 0.7738% (0.73 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 58.55 +/-12.22 0.000% * 0.1404% (0.13 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2420 (8.07, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 7.07, residual support = 72.9: O HN LEU 71 - HA ASP- 70 3.54 +/- 0.03 99.958% * 96.4761% (0.23 7.07 72.86) = 100.000% kept HN ASP- 30 - HA ASP- 70 13.88 +/- 0.28 0.028% * 0.8844% (0.76 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 18.27 +/- 0.33 0.005% * 0.7387% (0.64 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 19.09 +/- 0.29 0.004% * 0.5721% (0.49 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 23.13 +/- 0.59 0.001% * 0.6422% (0.55 0.02 0.02) = 0.000% HN LYS+ 92 - HA ASP- 70 20.90 +/- 1.65 0.003% * 0.1197% (0.10 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 38.95 +/- 4.99 0.000% * 0.1365% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 55.92 +/-11.30 0.000% * 0.4305% (0.37 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 7.68, residual support = 72.9: HN LEU 71 - HB3 ASP- 70 3.07 +/- 0.13 99.956% * 98.2859% (0.40 7.68 72.86) = 100.000% kept HN ASP- 30 - HB3 ASP- 70 11.57 +/- 0.34 0.035% * 0.4491% (0.70 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 70 19.70 +/- 0.28 0.001% * 0.4769% (0.74 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 70 17.44 +/- 0.36 0.003% * 0.2000% (0.31 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 70 17.89 +/- 1.45 0.003% * 0.0658% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 70 21.25 +/- 0.56 0.001% * 0.2368% (0.37 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 70 36.69 +/- 4.60 0.000% * 0.1502% (0.23 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 70 54.37 +/-10.51 0.000% * 0.1353% (0.21 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2422 (8.27, 2.63, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.03, residual support = 61.5: O HN ASP- 70 - HB3 ASP- 70 2.94 +/- 0.09 99.996% * 99.1495% (0.58 6.03 61.48) = 100.000% kept HN ASP- 55 - HB3 ASP- 70 20.50 +/- 0.24 0.001% * 0.2955% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 70 17.26 +/- 0.17 0.002% * 0.0851% (0.15 0.02 0.02) = 0.000% HN ASP- 90 - HB3 ASP- 70 23.79 +/- 1.52 0.000% * 0.2263% (0.40 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 70 29.17 +/- 3.02 0.000% * 0.2435% (0.43 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2423 (8.69, 2.63, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 2.84, residual support = 41.8: HN SER 67 - HB3 ASP- 70 2.78 +/- 0.09 99.999% * 99.3029% (0.75 2.84 41.78) = 100.000% kept HN ALA 81 - HB3 ASP- 70 19.09 +/- 0.27 0.001% * 0.5884% (0.63 0.02 0.02) = 0.000% HN VAL 84 - HB3 ASP- 70 22.10 +/- 0.53 0.000% * 0.1087% (0.12 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 5.6, residual support = 41.8: HN SER 67 - HB2 ASP- 70 2.50 +/- 0.16 99.480% * 98.0633% (0.69 5.60 41.78) = 99.998% kept HN SER 67 - HB2 ASP- 63 6.19 +/- 0.15 0.475% * 0.3504% (0.69 0.02 0.02) = 0.002% HN SER 67 - HB2 ASP- 30 9.64 +/- 0.37 0.033% * 0.3504% (0.69 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 30 14.32 +/- 0.30 0.003% * 0.3559% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 63 16.08 +/- 0.49 0.002% * 0.3559% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB3 PHE 16 12.64 +/- 0.18 0.006% * 0.0848% (0.17 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 70 19.94 +/- 0.25 0.000% * 0.3559% (0.70 0.02 0.02) = 0.000% HN SER 67 - HB3 PHE 16 29.95 +/- 0.28 0.000% * 0.0835% (0.16 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.193, support = 7.78, residual support = 227.6: O HN LEU 71 - HA LEU 71 2.87 +/- 0.01 50.437% * 71.1407% (0.23 7.52 222.36) = 73.874% kept O HN LEU 35 - HA LEU 35 2.88 +/- 0.01 48.684% * 26.0625% (0.08 8.52 242.46) = 26.123% kept HN ASP- 30 - HA MET 26 5.77 +/- 0.13 0.770% * 0.1593% (0.20 0.02 0.02) = 0.003% HN LEU 71 - HA MET 26 9.30 +/- 0.22 0.044% * 0.1676% (0.21 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 35 10.66 +/- 0.12 0.019% * 0.1994% (0.25 0.02 0.22) = 0.000% HN ASP- 30 - HA LEU 71 11.57 +/- 0.32 0.012% * 0.1798% (0.22 0.02 0.02) = 0.000% HN THR 2 - HA MET 26 13.41 +/- 1.71 0.012% * 0.0610% (0.08 0.02 0.02) = 0.000% HN LEU 35 - HA MET 26 11.32 +/- 0.18 0.013% * 0.0488% (0.06 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 16.59 +/- 0.30 0.001% * 0.2428% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 35 17.40 +/- 0.34 0.001% * 0.2099% (0.26 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 15.97 +/- 0.67 0.002% * 0.0764% (0.09 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 16.01 +/- 0.30 0.002% * 0.0551% (0.07 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 21.12 +/- 0.37 0.000% * 0.2692% (0.33 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 18.44 +/- 0.60 0.001% * 0.0689% (0.09 0.02 0.02) = 0.000% HN THR 106 - HA LEU 35 29.12 +/- 7.84 0.000% * 0.1445% (0.18 0.02 0.02) = 0.000% HN ASP- 54 - HA MET 26 22.86 +/- 0.38 0.000% * 0.2150% (0.27 0.02 0.02) = 0.000% HN THR 2 - HA LEU 71 19.39 +/- 1.25 0.001% * 0.0689% (0.09 0.02 0.02) = 0.000% HN THR 2 - HA LEU 35 22.16 +/- 0.95 0.000% * 0.0764% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA MET 26 22.06 +/- 0.53 0.000% * 0.0610% (0.08 0.02 0.02) = 0.000% HN THR 106 - HA MET 26 29.81 +/- 5.56 0.000% * 0.1154% (0.14 0.02 0.02) = 0.000% HN THR 106 - HA LEU 71 37.46 +/- 4.59 0.000% * 0.1303% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 46.15 +/-11.96 0.000% * 0.0372% (0.05 0.02 0.02) = 0.000% HN VAL 114 - HA MET 26 47.46 +/-10.50 0.000% * 0.0297% (0.04 0.02 0.02) = 0.000% HN LYS+ 119 - HA MET 26 59.75 +/-14.17 0.000% * 0.0434% (0.05 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 35 58.91 +/-13.79 0.000% * 0.0544% (0.07 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 55.10 +/-10.54 0.000% * 0.0335% (0.04 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 71 66.46 +/-14.55 0.000% * 0.0490% (0.06 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2426 (8.08, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.52, residual support = 222.4: O HN LEU 71 - HB2 LEU 71 2.41 +/- 0.08 99.970% * 98.8491% (0.73 7.52 222.36) = 100.000% kept HN ASP- 30 - HB2 LEU 71 9.67 +/- 0.28 0.025% * 0.2499% (0.69 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 71 15.97 +/- 0.27 0.001% * 0.3373% (0.94 0.02 0.02) = 0.000% HN LEU 35 - HB2 LEU 71 13.60 +/- 0.29 0.003% * 0.0766% (0.21 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 71 17.25 +/- 1.23 0.001% * 0.0957% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 71 18.40 +/- 0.61 0.001% * 0.0957% (0.27 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 71 35.97 +/- 5.00 0.000% * 0.1810% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 71 53.34 +/-10.85 0.000% * 0.0466% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 71 64.85 +/-14.75 0.000% * 0.0681% (0.19 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.08, 1.75, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.75, residual support = 222.4: O HN LEU 71 - HB3 LEU 71 3.56 +/- 0.01 99.731% * 98.8834% (0.73 7.75 222.36) = 99.999% kept HN ASP- 30 - HB3 LEU 71 9.97 +/- 0.32 0.211% * 0.2424% (0.69 0.02 0.02) = 0.001% HN ASP- 54 - HB3 LEU 71 15.80 +/- 0.30 0.013% * 0.3273% (0.94 0.02 0.02) = 0.000% HN LEU 35 - HB3 LEU 71 13.67 +/- 0.29 0.031% * 0.0743% (0.21 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 71 16.97 +/- 0.60 0.009% * 0.0928% (0.27 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 71 18.97 +/- 1.23 0.005% * 0.0928% (0.27 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 71 36.21 +/- 4.82 0.000% * 0.1757% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 71 53.85 +/-10.56 0.000% * 0.0452% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 71 65.38 +/-14.32 0.000% * 0.0661% (0.19 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.67, 1.94, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 7.62, residual support = 61.7: HN GLY 72 - HB2 LEU 71 3.33 +/- 0.03 32.314% * 94.7035% (0.86 8.19 68.09) = 89.939% kept HN VAL 73 - HB2 LEU 71 2.94 +/- 0.19 67.674% * 5.0583% (0.15 2.54 4.80) = 10.061% kept HN LYS+ 33 - HB2 LEU 71 12.40 +/- 0.25 0.012% * 0.2382% (0.88 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.67, 4.25, 55.78 ppm): 9 chemical-shift based assignments, quality = 0.275, support = 7.59, residual support = 68.1: O HN GLY 72 - HA LEU 71 3.45 +/- 0.01 83.275% * 98.5473% (0.27 7.59 68.09) = 99.986% kept HN VAL 73 - HA LEU 71 4.62 +/- 0.19 14.778% * 0.0447% (0.05 0.02 4.80) = 0.008% HN LYS+ 33 - HA LEU 35 6.75 +/- 0.07 1.492% * 0.2965% (0.31 0.02 9.64) = 0.005% HN LYS+ 33 - HA MET 26 9.10 +/- 0.11 0.248% * 0.2368% (0.25 0.02 0.02) = 0.001% HN GLY 72 - HA MET 26 11.11 +/- 0.19 0.075% * 0.2301% (0.24 0.02 0.02) = 0.000% HN VAL 73 - HA MET 26 10.53 +/- 0.19 0.104% * 0.0396% (0.04 0.02 0.02) = 0.000% HN LYS+ 33 - HA LEU 71 14.55 +/- 0.29 0.015% * 0.2674% (0.28 0.02 0.02) = 0.000% HN GLY 72 - HA LEU 35 18.10 +/- 0.34 0.004% * 0.2881% (0.30 0.02 0.02) = 0.000% HN VAL 73 - HA LEU 35 16.07 +/- 0.31 0.008% * 0.0496% (0.05 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.41, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.227, support = 7.09, residual support = 165.0: O HN MET 26 - HA MET 26 2.77 +/- 0.08 99.219% * 98.0967% (0.23 7.09 164.97) = 99.999% kept HN LYS+ 66 - HA LEU 71 6.60 +/- 0.19 0.559% * 0.0932% (0.08 0.02 50.63) = 0.001% HN LYS+ 66 - HA MET 26 8.13 +/- 0.33 0.167% * 0.0826% (0.07 0.02 0.02) = 0.000% HN MET 26 - HA LEU 71 10.52 +/- 0.45 0.036% * 0.3123% (0.26 0.02 0.02) = 0.000% HN MET 26 - HA LEU 35 14.33 +/- 0.27 0.005% * 0.3464% (0.28 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 71 13.69 +/- 0.54 0.007% * 0.1403% (0.11 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 35 15.23 +/- 0.80 0.004% * 0.1556% (0.13 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 35 16.69 +/- 0.27 0.002% * 0.1034% (0.08 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.02 +/- 0.23 0.001% * 0.1243% (0.10 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 58.14 +/-12.61 0.000% * 0.1612% (0.13 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 35 57.01 +/-13.27 0.000% * 0.2018% (0.17 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 71 65.10 +/-12.77 0.000% * 0.1820% (0.15 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2431 (7.38, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.953, support = 5.65, residual support = 50.6: HN LYS+ 66 - HG LEU 71 4.29 +/- 0.14 99.988% * 99.8459% (0.95 5.65 50.63) = 100.000% kept HD22 ASN 12 - HG LEU 71 21.08 +/- 0.96 0.008% * 0.0725% (0.20 0.02 0.02) = 0.000% QE PHE 16 - HG LEU 71 22.71 +/- 0.31 0.005% * 0.0816% (0.22 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 8.39, residual support = 68.1: HN GLY 72 - HG LEU 71 4.57 +/- 0.10 70.138% * 99.7145% (0.89 8.39 68.09) = 99.982% kept HN VAL 73 - HG LEU 71 5.28 +/- 0.16 29.699% * 0.0409% (0.15 0.02 4.80) = 0.017% HN LYS+ 33 - HG LEU 71 12.60 +/- 0.28 0.163% * 0.2446% (0.91 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 8.05, residual support = 222.4: HN LEU 71 - HG LEU 71 2.46 +/- 0.14 99.956% * 98.9247% (0.75 8.05 222.36) = 100.000% kept HN ASP- 30 - HG LEU 71 9.18 +/- 0.30 0.039% * 0.2335% (0.72 0.02 0.02) = 0.000% HN ASP- 54 - HG LEU 71 18.40 +/- 0.27 0.001% * 0.3152% (0.97 0.02 0.02) = 0.000% HN LEU 35 - HG LEU 71 14.48 +/- 0.30 0.003% * 0.0716% (0.22 0.02 0.02) = 0.000% HN THR 2 - HG LEU 71 18.04 +/- 1.44 0.001% * 0.0894% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HG LEU 71 18.59 +/- 0.52 0.001% * 0.0894% (0.27 0.02 0.02) = 0.000% HN THR 106 - HG LEU 71 35.22 +/- 4.56 0.000% * 0.1692% (0.52 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 71 53.12 +/-10.25 0.000% * 0.0435% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HG LEU 71 64.76 +/-14.17 0.000% * 0.0636% (0.20 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 0.02, residual support = 1.29: HN LEU 28 - HG LEU 71 5.28 +/- 0.28 99.817% * 11.5938% (0.37 0.02 1.29) = 99.787% kept HN ASP- 55 - HG LEU 71 18.87 +/- 0.22 0.051% * 16.2525% (0.52 0.02 0.02) = 0.071% HN VAL 39 - HG LEU 71 19.48 +/- 0.28 0.041% * 13.8495% (0.44 0.02 0.02) = 0.049% HN GLN 56 - HG LEU 71 17.80 +/- 0.41 0.073% * 7.7028% (0.25 0.02 0.02) = 0.048% HN MET 102 - HG LEU 71 25.10 +/- 3.07 0.013% * 30.6178% (0.98 0.02 0.02) = 0.034% HN SER 103 - HG LEU 71 27.65 +/- 2.93 0.007% * 19.9836% (0.64 0.02 0.02) = 0.011% Distance limit 4.61 A violated in 18 structures by 0.67 A, eliminated. Peak unassigned. Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.446, support = 5.17, residual support = 38.6: HN LEU 68 - HG LEU 71 4.71 +/- 0.06 71.999% * 64.7315% (0.48 5.23 45.01) = 83.023% kept HN LYS+ 69 - HG LEU 71 5.52 +/- 0.07 27.739% * 34.3548% (0.27 4.86 7.43) = 16.976% kept HN GLU- 60 - HG LEU 71 12.16 +/- 0.19 0.244% * 0.2675% (0.52 0.02 0.02) = 0.001% HN GLU- 89 - HG LEU 71 22.72 +/- 0.37 0.006% * 0.3886% (0.75 0.02 0.02) = 0.000% HN ASN 12 - HG LEU 71 20.64 +/- 0.37 0.010% * 0.1569% (0.30 0.02 0.02) = 0.000% HN ASP- 15 - HG LEU 71 26.60 +/- 0.39 0.002% * 0.1006% (0.20 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.985, support = 3.13, residual support = 13.9: HA SER 67 - QD2 LEU 71 5.24 +/- 0.12 14.728% * 85.4882% (0.99 4.71 22.86) = 60.282% kept HA LEU 61 - QD2 LEU 71 4.14 +/- 0.21 60.780% * 13.6215% (0.99 0.75 0.29) = 39.639% kept HA SER 27 - QD2 LEU 71 4.86 +/- 0.33 24.129% * 0.0636% (0.17 0.02 0.02) = 0.073% HA ARG+ 47 - QD2 LEU 71 9.91 +/- 0.47 0.339% * 0.3353% (0.91 0.02 0.02) = 0.005% HA PRO 17 - QD2 LEU 71 17.41 +/- 0.36 0.011% * 0.2057% (0.56 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 71 18.08 +/- 0.26 0.009% * 0.1363% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 71 20.56 +/- 0.46 0.004% * 0.1493% (0.41 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 2.25, residual support = 8.47: HN ASP- 63 - QD2 LEU 71 3.13 +/- 0.14 99.667% * 97.5724% (0.98 2.25 8.47) = 99.997% kept QE PHE 91 - QD2 LEU 71 8.84 +/- 1.40 0.278% * 0.8399% (0.95 0.02 0.02) = 0.002% HN MET 46 - QD2 LEU 71 11.48 +/- 0.40 0.044% * 0.2420% (0.27 0.02 0.02) = 0.000% HE1 HIS 80 - QD2 LEU 71 14.95 +/- 0.29 0.009% * 0.4927% (0.56 0.02 0.02) = 0.000% QD PHE 16 - QD2 LEU 71 18.59 +/- 0.24 0.002% * 0.8530% (0.97 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 6.13, residual support = 50.6: HN LYS+ 66 - QD2 LEU 71 3.27 +/- 0.19 99.989% * 99.8581% (0.95 6.13 50.63) = 100.000% kept HD22 ASN 12 - QD2 LEU 71 16.17 +/- 0.83 0.008% * 0.0668% (0.20 0.02 0.02) = 0.000% QE PHE 16 - QD2 LEU 71 18.48 +/- 0.29 0.003% * 0.0751% (0.22 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.884, support = 8.43, residual support = 68.1: HN GLY 72 - QD2 LEU 71 5.05 +/- 0.03 58.572% * 99.7158% (0.88 8.43 68.09) = 99.968% kept HN VAL 73 - QD2 LEU 71 5.38 +/- 0.18 40.387% * 0.0407% (0.15 0.02 4.80) = 0.028% HN LYS+ 33 - QD2 LEU 71 9.94 +/- 0.33 1.040% * 0.2435% (0.91 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2440 (8.09, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.932, support = 8.05, residual support = 222.4: HN LEU 71 - QD2 LEU 71 3.83 +/- 0.08 97.891% * 99.1919% (0.93 8.05 222.36) = 99.997% kept HN ASP- 30 - QD2 LEU 71 7.39 +/- 0.37 1.982% * 0.1268% (0.48 0.02 0.02) = 0.003% HN ASP- 54 - QD2 LEU 71 15.28 +/- 0.27 0.024% * 0.2176% (0.82 0.02 0.02) = 0.000% HN GLU- 8 - QD2 LEU 71 12.41 +/- 0.19 0.085% * 0.0402% (0.15 0.02 0.02) = 0.000% HN THR 2 - QD2 LEU 71 16.85 +/- 1.21 0.016% * 0.1268% (0.48 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 71 29.08 +/- 3.58 0.001% * 0.1991% (0.75 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 71 54.14 +/-11.18 0.000% * 0.0978% (0.37 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 2.2, residual support = 2.2: HN THR 62 - QD2 LEU 71 4.47 +/- 0.10 99.619% * 99.4298% (0.88 2.20 2.20) = 99.998% kept HN ARG+ 78 - QD2 LEU 71 11.33 +/- 0.16 0.381% * 0.5702% (0.56 0.02 0.02) = 0.002% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 5.35, residual support = 22.8: HA SER 67 - HG LEU 71 4.44 +/- 0.04 70.547% * 98.7374% (0.91 5.36 22.86) = 99.930% kept HA SER 27 - HG LEU 71 5.28 +/- 0.29 25.608% * 0.1363% (0.34 0.02 0.02) = 0.050% T HA LEU 61 - HG LEU 71 7.27 +/- 0.26 3.758% * 0.3688% (0.91 0.02 0.29) = 0.020% HA ARG+ 47 - HG LEU 71 13.96 +/- 0.50 0.074% * 0.2901% (0.72 0.02 0.02) = 0.000% HA MET 18 - HG LEU 71 21.86 +/- 0.23 0.005% * 0.2423% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 71 21.41 +/- 0.38 0.006% * 0.1363% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - HG LEU 71 25.73 +/- 0.51 0.002% * 0.0889% (0.22 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.09, 1.76, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 7.89, residual support = 222.4: HN LEU 71 - QD1 LEU 71 3.20 +/- 0.10 97.423% * 99.1752% (0.95 7.89 222.36) = 99.997% kept HN ASP- 30 - QD1 LEU 71 5.93 +/- 0.25 2.492% * 0.1294% (0.49 0.02 0.02) = 0.003% HN GLU- 8 - QD1 LEU 71 10.95 +/- 0.22 0.061% * 0.0410% (0.15 0.02 0.02) = 0.000% HN ASP- 54 - QD1 LEU 71 15.13 +/- 0.22 0.009% * 0.2220% (0.84 0.02 0.02) = 0.000% HN THR 2 - QD1 LEU 71 14.50 +/- 1.21 0.015% * 0.1294% (0.49 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 71 28.04 +/- 3.96 0.000% * 0.2032% (0.76 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 71 52.87 +/-11.58 0.000% * 0.0998% (0.38 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.541, support = 5.85, residual support = 45.0: HA LEU 68 - HB2 LEU 71 1.98 +/- 0.19 99.889% * 96.3575% (0.54 5.85 45.01) = 100.000% kept HB3 SER 67 - HB2 LEU 71 7.09 +/- 0.32 0.064% * 0.3998% (0.66 0.02 22.86) = 0.000% QB SER 95 - HB2 LEU 71 9.53 +/- 0.27 0.011% * 0.5617% (0.92 0.02 0.02) = 0.000% HA1 GLY 64 - HB2 LEU 71 8.13 +/- 0.67 0.035% * 0.1618% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 71 20.00 +/- 0.29 0.000% * 0.5373% (0.88 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 71 20.95 +/- 0.49 0.000% * 0.5617% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 71 15.17 +/- 0.26 0.001% * 0.0788% (0.13 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 71 19.93 +/- 0.41 0.000% * 0.3295% (0.54 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 71 22.71 +/- 0.51 0.000% * 0.3062% (0.50 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 71 26.12 +/- 3.24 0.000% * 0.2609% (0.43 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 71 41.31 +/- 6.17 0.000% * 0.4448% (0.73 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.89, residual support = 45.0: HA LEU 68 - HB3 LEU 71 3.63 +/- 0.17 98.709% * 96.5693% (0.92 3.89 45.01) = 99.994% kept HB3 SER 67 - HB3 LEU 71 8.44 +/- 0.27 0.688% * 0.5131% (0.95 0.02 22.86) = 0.004% QB SER 95 - HB3 LEU 71 8.79 +/- 0.34 0.566% * 0.4461% (0.83 0.02 0.02) = 0.003% HA LYS+ 33 - HB3 LEU 71 15.18 +/- 0.29 0.019% * 0.2503% (0.47 0.02 0.02) = 0.000% T HB3 SER 45 - HB3 LEU 71 18.98 +/- 0.40 0.005% * 0.4963% (0.92 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 71 19.64 +/- 0.33 0.004% * 0.4747% (0.88 0.02 0.02) = 0.000% T HB THR 41 - HB3 LEU 71 20.30 +/- 0.50 0.003% * 0.4461% (0.83 0.02 0.02) = 0.000% T HA VAL 38 - HB3 LEU 71 20.14 +/- 0.33 0.004% * 0.2114% (0.39 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 71 22.73 +/- 0.55 0.002% * 0.0794% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 71 41.67 +/- 5.94 0.000% * 0.5131% (0.95 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.953, support = 7.59, residual support = 45.0: T HA LEU 68 - HG LEU 71 3.39 +/- 0.08 95.954% * 98.2104% (0.95 7.59 45.01) = 99.989% kept HB3 SER 67 - HG LEU 71 5.91 +/- 0.18 3.500% * 0.2677% (0.99 0.02 22.86) = 0.010% QB SER 95 - HG LEU 71 8.11 +/- 0.22 0.527% * 0.2327% (0.86 0.02 0.02) = 0.001% HA LYS+ 33 - HG LEU 71 15.32 +/- 0.28 0.011% * 0.1306% (0.48 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 71 19.91 +/- 0.46 0.002% * 0.2589% (0.95 0.02 0.02) = 0.000% T HA VAL 39 - HG LEU 71 21.24 +/- 0.31 0.002% * 0.2477% (0.91 0.02 0.02) = 0.000% T HB THR 41 - HG LEU 71 21.63 +/- 0.52 0.001% * 0.2327% (0.86 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 71 21.37 +/- 0.32 0.002% * 0.1103% (0.41 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 71 25.05 +/- 0.50 0.001% * 0.0414% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 71 40.78 +/- 5.62 0.000% * 0.2677% (0.99 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.95, support = 5.68, residual support = 45.0: HA LEU 68 - QD2 LEU 71 4.26 +/- 0.08 76.532% * 97.6257% (0.95 5.68 45.01) = 99.900% kept QB SER 95 - QD2 LEU 71 5.45 +/- 0.24 18.158% * 0.3087% (0.85 0.02 0.02) = 0.075% HB3 SER 67 - QD2 LEU 71 6.71 +/- 0.12 5.055% * 0.3551% (0.98 0.02 22.86) = 0.024% HA LYS+ 33 - QD2 LEU 71 12.12 +/- 0.33 0.147% * 0.1733% (0.48 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 71 14.97 +/- 0.42 0.041% * 0.3435% (0.95 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 71 16.72 +/- 0.35 0.021% * 0.3286% (0.91 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 71 16.72 +/- 0.50 0.021% * 0.3087% (0.85 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 71 17.24 +/- 0.33 0.018% * 0.1463% (0.41 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 71 20.54 +/- 0.45 0.006% * 0.0549% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 71 33.85 +/- 4.41 0.000% * 0.3551% (0.98 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2448 (2.93, 1.06, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 1.74, residual support = 8.47: HB2 ASP- 63 - QD2 LEU 71 1.89 +/- 0.09 99.740% * 92.1921% (0.82 1.74 8.47) = 99.997% kept HB2 ASP- 70 - QD2 LEU 71 5.32 +/- 0.12 0.212% * 1.0614% (0.82 0.02 72.86) = 0.002% HB2 ASP- 30 - QD2 LEU 71 8.19 +/- 0.41 0.016% * 1.0614% (0.82 0.02 0.02) = 0.000% HG2 MET 26 - QD2 LEU 71 7.80 +/- 0.53 0.022% * 0.2829% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 58 - QD2 LEU 71 10.25 +/- 0.80 0.005% * 0.8220% (0.64 0.02 0.02) = 0.000% HD3 ARG+ 74 - QD2 LEU 71 11.12 +/- 0.90 0.003% * 0.7194% (0.56 0.02 0.02) = 0.000% HB2 PHE 51 - QD2 LEU 71 11.92 +/- 0.21 0.002% * 0.5224% (0.41 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD2 LEU 71 13.83 +/- 1.10 0.001% * 0.8220% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD2 LEU 71 14.43 +/- 1.21 0.001% * 0.3169% (0.25 0.02 0.02) = 0.000% HB2 ASP- 54 - QD2 LEU 71 17.58 +/- 0.31 0.000% * 0.3533% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - QD2 LEU 71 22.19 +/- 0.33 0.000% * 1.1730% (0.91 0.02 0.02) = 0.000% HB2 ASP- 55 - QD2 LEU 71 17.81 +/- 0.21 0.000% * 0.1961% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD2 LEU 71 32.32 +/- 4.40 0.000% * 0.4769% (0.37 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 2.25, residual support = 8.47: HB3 ASP- 63 - QD2 LEU 71 2.03 +/- 0.12 99.970% * 98.1614% (0.85 2.25 8.47) = 100.000% kept HB3 ASP- 30 - QD2 LEU 71 9.43 +/- 0.52 0.011% * 0.8055% (0.79 0.02 0.02) = 0.000% QB MET 96 - QD2 LEU 71 8.72 +/- 0.81 0.018% * 0.1762% (0.17 0.02 0.02) = 0.000% HB3 ASP- 54 - QD2 LEU 71 17.39 +/- 0.31 0.000% * 0.2508% (0.25 0.02 0.02) = 0.000% HB3 ASP- 90 - QD2 LEU 71 16.56 +/- 1.17 0.000% * 0.1552% (0.15 0.02 0.02) = 0.000% QB ASP- 15 - QD2 LEU 71 20.20 +/- 0.39 0.000% * 0.4510% (0.44 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2450 (1.58, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.519, support = 6.17, residual support = 50.6: QD LYS+ 66 - QD2 LEU 71 1.80 +/- 0.09 99.950% * 96.0853% (0.52 6.17 50.63) = 100.000% kept QD LYS+ 58 - QD2 LEU 71 8.48 +/- 1.25 0.013% * 0.5923% (0.99 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 71 7.71 +/- 0.29 0.018% * 0.2655% (0.44 0.02 7.43) = 0.000% HB3 LYS+ 58 - QD2 LEU 71 8.21 +/- 0.31 0.011% * 0.2647% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD2 LEU 71 10.81 +/- 0.65 0.002% * 0.5910% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 71 11.05 +/- 0.82 0.002% * 0.5603% (0.93 0.02 0.02) = 0.000% HB3 GLN 49 - QD2 LEU 71 10.04 +/- 0.28 0.003% * 0.3353% (0.56 0.02 0.02) = 0.000% HB2 LEU 57 - QD2 LEU 71 13.08 +/- 0.30 0.001% * 0.5603% (0.93 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 71 17.37 +/- 0.88 0.000% * 0.1647% (0.27 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 71 42.10 +/- 7.87 0.000% * 0.5806% (0.97 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2451 (1.39, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 0.953, residual support = 1.52: HG LEU 28 - QD2 LEU 71 3.62 +/- 0.66 78.169% * 40.1586% (0.56 0.75 1.29) = 73.592% kept QB ALA 65 - QD2 LEU 71 4.74 +/- 0.22 20.830% * 54.0140% (0.37 1.52 2.15) = 26.377% kept HB3 LYS+ 58 - QD2 LEU 71 8.21 +/- 0.31 0.648% * 1.6104% (0.84 0.02 0.02) = 0.024% HB2 ARG+ 74 - QD2 LEU 71 10.67 +/- 0.25 0.133% * 1.6408% (0.85 0.02 0.02) = 0.005% HB3 LEU 7 - QD2 LEU 71 10.37 +/- 0.17 0.162% * 0.3313% (0.17 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 71 12.31 +/- 0.36 0.057% * 0.3910% (0.20 0.02 0.02) = 0.001% QG LYS+ 119 - QD2 LEU 71 49.46 +/-10.46 0.000% * 1.8541% (0.97 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2452 (1.29, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 0.0193, residual support = 0.0193: HB3 LEU 31 - QD2 LEU 71 7.18 +/- 0.39 37.540% * 13.4203% (0.88 0.02 0.02) = 44.198% kept HG12 ILE 48 - QD2 LEU 71 7.76 +/- 0.56 24.626% * 13.8136% (0.91 0.02 0.02) = 29.843% kept HG13 ILE 79 - QD2 LEU 71 8.74 +/- 0.17 11.519% * 8.4720% (0.56 0.02 0.02) = 8.561% kept HB3 LYS+ 58 - QD2 LEU 71 8.21 +/- 0.31 17.114% * 4.9994% (0.33 0.02 0.02) = 7.506% kept QG LYS+ 92 - QD2 LEU 71 11.11 +/- 1.62 5.058% * 14.1555% (0.93 0.02 0.02) = 6.281% kept QG LYS+ 21 - QD2 LEU 71 12.26 +/- 0.26 1.506% * 14.6678% (0.97 0.02 0.02) = 1.938% QG2 THR 10 - QD2 LEU 71 12.31 +/- 0.36 1.469% * 6.2436% (0.41 0.02 0.02) = 0.804% QG LYS+ 99 - QD2 LEU 71 14.86 +/- 1.87 0.692% * 8.4720% (0.56 0.02 0.02) = 0.515% HB3 LYS+ 21 - QD2 LEU 71 14.85 +/- 0.32 0.472% * 8.4720% (0.56 0.02 0.02) = 0.351% QB ALA 116 - QD2 LEU 71 41.25 +/- 7.44 0.003% * 7.2838% (0.48 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 20 structures by 2.08 A, eliminated. Peak unassigned. Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.75, residual support = 1.29: QD1 LEU 28 - QD2 LEU 71 2.08 +/- 0.52 100.000% *100.0000% (0.97 0.75 1.29) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2454 (1.33, 0.83, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.709, support = 0.0189, residual support = 1.08: HB3 LEU 28 - HG LEU 71 7.21 +/- 0.77 79.052% * 10.3884% (0.75 0.02 1.29) = 83.135% kept HG3 LYS+ 58 - HG LEU 71 11.75 +/- 0.47 4.889% * 11.7912% (0.86 0.02 0.02) = 5.835% kept HB3 LYS+ 58 - HG LEU 71 10.89 +/- 0.28 7.515% * 7.5330% (0.55 0.02 0.02) = 5.731% kept HB3 LEU 35 - HG LEU 71 14.78 +/- 0.51 1.210% * 13.5631% (0.99 0.02 0.02) = 1.662% HB3 LEU 7 - HG LEU 71 12.29 +/- 0.21 3.508% * 3.0263% (0.22 0.02 0.02) = 1.075% HB2 LYS+ 20 - HG LEU 71 15.93 +/- 0.22 0.746% * 10.3884% (0.75 0.02 0.02) = 0.784% HG3 ARG+ 47 - HG LEU 71 14.92 +/- 0.80 1.196% * 5.5884% (0.41 0.02 0.02) = 0.677% HG2 LYS+ 20 - HG LEU 71 17.04 +/- 0.23 0.497% * 10.8847% (0.79 0.02 0.02) = 0.548% QG2 THR 10 - HG LEU 71 15.69 +/- 0.38 0.828% * 4.2955% (0.31 0.02 0.02) = 0.360% HB3 LYS+ 21 - HG LEU 71 16.75 +/- 0.36 0.552% * 3.3895% (0.25 0.02 0.02) = 0.189% QG LYS+ 109 - HG LEU 71 37.83 +/- 5.88 0.007% * 5.5884% (0.41 0.02 0.02) = 0.004% QG LYS+ 120 - HG LEU 71 61.89 +/-14.71 0.001% * 13.5631% (0.99 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 2455 (0.86, 4.13, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.515, support = 1.27, residual support = 2.8: QD1 LEU 50 - HA1 GLY 72 3.95 +/- 0.15 93.289% * 87.6846% (0.52 1.27 2.80) = 99.937% kept QD1 LEU 68 - HA1 GLY 72 8.03 +/- 0.16 1.352% * 1.5729% (0.59 0.02 12.65) = 0.026% HG LEU 71 - HA1 GLY 72 6.68 +/- 0.05 4.079% * 0.4412% (0.17 0.02 68.09) = 0.022% QD1 LEU 7 - HA1 GLY 72 8.84 +/- 0.47 0.824% * 1.0266% (0.38 0.02 0.02) = 0.010% QG2 ILE 79 - HA1 GLY 72 10.54 +/- 0.20 0.263% * 0.6524% (0.24 0.02 0.02) = 0.002% QD1 ILE 9 - HA1 GLY 72 12.82 +/- 0.19 0.081% * 1.3255% (0.50 0.02 0.02) = 0.001% QG2 THR 10 - HA1 GLY 72 14.61 +/- 0.28 0.037% * 1.1898% (0.45 0.02 0.02) = 0.001% QG2 ILE 9 - HA1 GLY 72 15.25 +/- 0.16 0.029% * 1.1523% (0.43 0.02 0.02) = 0.000% T QG2 VAL 84 - HA1 GLY 72 16.25 +/- 0.35 0.019% * 0.7115% (0.27 0.02 0.02) = 0.000% T QD2 LEU 37 - HA1 GLY 72 19.13 +/- 1.00 0.008% * 1.5869% (0.59 0.02 0.02) = 0.000% QG1 VAL 84 - HA1 GLY 72 18.11 +/- 0.36 0.010% * 1.2128% (0.45 0.02 0.02) = 0.000% QG2 VAL 39 - HA1 GLY 72 18.67 +/- 0.33 0.009% * 1.0901% (0.41 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 72 48.86 +/- 9.93 0.000% * 0.3533% (0.13 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.86, 3.47, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.588, support = 1.27, residual support = 2.8: QD1 LEU 50 - HA2 GLY 72 4.67 +/- 0.09 90.925% * 90.6008% (0.59 1.27 2.80) = 99.872% kept QD1 LEU 68 - HA2 GLY 72 7.49 +/- 0.15 5.394% * 1.2448% (0.52 0.02 12.65) = 0.081% QD1 LEU 7 - HA2 GLY 72 8.51 +/- 0.43 2.652% * 1.2448% (0.52 0.02 0.02) = 0.040% QD1 ILE 9 - HA2 GLY 72 12.93 +/- 0.23 0.204% * 0.8704% (0.36 0.02 0.02) = 0.002% QG2 ILE 79 - HA2 GLY 72 10.94 +/- 0.22 0.555% * 0.3195% (0.13 0.02 0.02) = 0.002% QG2 THR 10 - HA2 GLY 72 15.31 +/- 0.27 0.074% * 1.0991% (0.46 0.02 0.02) = 0.001% QG2 ILE 9 - HA2 GLY 72 15.55 +/- 0.20 0.067% * 0.6985% (0.29 0.02 0.02) = 0.001% QD2 LEU 37 - HA2 GLY 72 19.21 +/- 1.07 0.020% * 1.3247% (0.55 0.02 0.02) = 0.000% QG1 VAL 84 - HA2 GLY 72 19.06 +/- 0.32 0.020% * 0.7550% (0.31 0.02 0.02) = 0.000% QG2 VAL 84 - HA2 GLY 72 17.18 +/- 0.29 0.037% * 0.3578% (0.15 0.02 0.02) = 0.000% QG2 VAL 39 - HA2 GLY 72 19.31 +/- 0.28 0.018% * 0.6434% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HA2 GLY 72 17.55 +/- 0.31 0.033% * 0.2513% (0.10 0.02 0.02) = 0.000% QG1 VAL 114 - HA2 GLY 72 48.56 +/-10.21 0.000% * 0.5900% (0.24 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2457 (1.26, 3.11, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.902, support = 0.39, residual support = 0.863: T HG LEU 50 - HA VAL 73 3.77 +/- 0.05 85.956% * 82.2646% (0.90 0.39 0.87) = 99.652% kept HG13 ILE 79 - HA VAL 73 5.61 +/- 0.24 8.164% * 1.8736% (0.40 0.02 0.02) = 0.216% HB3 LYS+ 58 - HA VAL 73 6.32 +/- 0.20 3.931% * 0.8589% (0.18 0.02 0.02) = 0.048% HB3 LEU 61 - HA VAL 73 8.08 +/- 0.31 0.907% * 3.3093% (0.71 0.02 0.02) = 0.042% HG LEU 31 - HA VAL 73 9.19 +/- 1.09 0.549% * 4.5472% (0.98 0.02 0.02) = 0.035% HB3 LEU 31 - HA VAL 73 9.27 +/- 0.21 0.390% * 0.7032% (0.15 0.02 0.02) = 0.004% T QG2 THR 10 - HA VAL 73 11.60 +/- 0.27 0.102% * 2.3515% (0.51 0.02 0.02) = 0.003% QG LYS+ 99 - HA VAL 73 23.33 +/- 2.57 0.002% * 1.8736% (0.40 0.02 0.02) = 0.000% QB ALA 116 - HA VAL 73 50.56 +/-11.16 0.000% * 2.2183% (0.48 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.24, residual support = 20.9: O HN GLY 72 - HA1 GLY 72 2.89 +/- 0.02 99.997% * 99.6127% (0.59 4.24 20.95) = 100.000% kept HN LYS+ 33 - HA1 GLY 72 17.10 +/- 0.25 0.002% * 0.3048% (0.38 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 72 24.59 +/- 0.32 0.000% * 0.0825% (0.10 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2459 (7.65, 3.47, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 4.24, residual support = 20.9: O HN GLY 72 - HA2 GLY 72 2.28 +/- 0.03 99.999% * 99.5202% (0.52 4.24 20.95) = 100.000% kept HN LYS+ 33 - HA2 GLY 72 17.28 +/- 0.27 0.001% * 0.2032% (0.22 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 72 25.12 +/- 0.39 0.000% * 0.2032% (0.22 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 72 25.37 +/- 0.72 0.000% * 0.0733% (0.08 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2460 (4.91, 3.11, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA GLU- 60 - HA VAL 73 10.12 +/- 0.37 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 3.65 A violated in 20 structures by 6.48 A, eliminated. Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 2.44, residual support = 10.9: QD TYR 77 - HA VAL 73 3.46 +/- 0.15 99.232% * 98.1843% (0.82 2.44 10.91) = 99.995% kept QD TYR 22 - HA VAL 73 8.37 +/- 0.23 0.516% * 0.9126% (0.93 0.02 0.02) = 0.005% HN GLY 59 - HA VAL 73 9.46 +/- 0.19 0.250% * 0.1306% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HA VAL 73 21.46 +/- 1.16 0.002% * 0.7725% (0.78 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2462 (7.68, 3.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 3.95, residual support = 72.6: O HN VAL 73 - HA VAL 73 2.87 +/- 0.04 96.624% * 98.9721% (0.59 3.95 72.59) = 99.989% kept HN GLY 72 - HA VAL 73 5.02 +/- 0.04 3.370% * 0.3104% (0.37 0.02 18.83) = 0.011% HN LYS+ 33 - HA VAL 73 14.36 +/- 0.23 0.006% * 0.7175% (0.85 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2463 (3.85, 1.61, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 0.0196, residual support = 0.0196: HA1 GLY 64 - HB VAL 73 10.17 +/- 0.57 15.882% * 16.2318% (0.57 0.02 0.02) = 43.186% kept HB3 SER 67 - HB VAL 73 8.32 +/- 0.59 50.319% * 3.4033% (0.12 0.02 0.02) = 28.689% kept HA LEU 31 - HB VAL 73 9.26 +/- 0.26 26.607% * 3.8458% (0.13 0.02 0.02) = 17.142% kept QB SER 95 - HB VAL 73 11.77 +/- 0.37 6.286% * 8.7124% (0.30 0.02 0.02) = 9.174% kept HD2 PRO 17 - HB VAL 73 20.19 +/- 0.50 0.251% * 19.2610% (0.67 0.02 0.02) = 0.810% HA VAL 39 - HB VAL 73 18.98 +/- 0.22 0.356% * 7.2934% (0.25 0.02 0.02) = 0.436% HB THR 41 - HB VAL 73 20.75 +/- 0.41 0.208% * 8.7124% (0.30 0.02 0.02) = 0.304% QB SER 103 - HB VAL 73 26.90 +/- 3.62 0.078% * 18.7542% (0.65 0.02 0.02) = 0.244% QB SER 113 - HB VAL 73 45.70 +/-10.02 0.007% * 9.4591% (0.33 0.02 0.02) = 0.011% HA1 GLY 108 - HB VAL 73 41.39 +/- 6.99 0.007% * 4.3265% (0.15 0.02 0.02) = 0.005% Distance limit 5.27 A violated in 20 structures by 2.12 A, eliminated. Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.08, residual support = 34.9: T QE TYR 5 - HB VAL 73 3.82 +/- 0.16 100.000% *100.0000% (0.49 4.08 34.94) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 3.37, residual support = 34.9: T QD TYR 5 - HB VAL 73 3.21 +/- 0.17 99.925% * 99.6763% (0.46 3.37 34.94) = 100.000% kept QD PHE 51 - HB VAL 73 10.76 +/- 0.22 0.075% * 0.3237% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2466 (7.69, 1.61, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 3.62, residual support = 72.6: O HN VAL 73 - HB VAL 73 2.25 +/- 0.12 98.217% * 99.3642% (0.59 3.62 72.59) = 99.998% kept HN GLY 72 - HB VAL 73 4.41 +/- 0.06 1.779% * 0.1109% (0.12 0.02 18.83) = 0.002% HN LYS+ 33 - HB VAL 73 12.40 +/- 0.26 0.004% * 0.3840% (0.41 0.02 0.02) = 0.000% HN THR 42 - HB VAL 73 20.21 +/- 0.31 0.000% * 0.1410% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 0.02, residual support = 0.02: HA GLU- 60 - QG1 VAL 73 7.14 +/- 0.41 100.000% *100.0000% (0.70 0.02 0.02) = 100.000% kept Distance limit 4.73 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.507, support = 3.89, residual support = 72.6: HN VAL 73 - QG1 VAL 73 2.62 +/- 0.24 94.280% * 98.9589% (0.51 3.89 72.59) = 99.981% kept HN GLY 72 - QG1 VAL 73 4.22 +/- 0.18 5.681% * 0.3144% (0.31 0.02 18.83) = 0.019% HN LYS+ 33 - QG1 VAL 73 9.80 +/- 0.20 0.039% * 0.7267% (0.72 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.32, 0.90, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.493, support = 0.02, residual support = 0.02: HN THR 14 - QG1 VAL 73 15.60 +/- 0.24 12.098% * 47.0401% (0.83 0.02 0.02) = 33.391% kept HN VAL 38 - QG1 VAL 73 13.46 +/- 0.27 29.316% * 16.0814% (0.28 0.02 0.02) = 27.662% kept HN THR 41 - QG1 VAL 73 15.61 +/- 0.23 12.022% * 30.4982% (0.54 0.02 0.02) = 21.514% kept HE1 HIS 80 - QG1 VAL 73 12.46 +/- 0.18 46.564% * 6.3803% (0.11 0.02 0.02) = 17.432% kept Distance limit 5.29 A violated in 20 structures by 5.68 A, eliminated. Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.704, support = 0.0188, residual support = 0.0188: HN LEU 28 - QG1 VAL 73 5.99 +/- 0.30 92.825% * 12.8158% (0.75 0.02 0.02) = 93.973% kept HN GLN 56 - QG1 VAL 73 10.55 +/- 0.40 3.325% * 14.0071% (0.82 0.02 0.02) = 3.679% HN GLU- 3 - QG1 VAL 73 12.24 +/- 0.27 1.317% * 8.0904% (0.47 0.02 0.02) = 0.841% HN VAL 39 - QG1 VAL 73 13.58 +/- 0.22 0.707% * 11.9361% (0.70 0.02 0.02) = 0.667% HN ASP- 83 - QG1 VAL 73 14.42 +/- 0.17 0.492% * 11.4426% (0.67 0.02 0.02) = 0.445% HN THR 11 - QG1 VAL 73 12.77 +/- 0.23 1.030% * 2.8280% (0.17 0.02 0.02) = 0.230% HN ASN 88 - QG1 VAL 73 17.05 +/- 0.76 0.192% * 6.4067% (0.37 0.02 0.02) = 0.097% HN GLU- 101 - QG1 VAL 73 21.45 +/- 2.06 0.052% * 11.4426% (0.67 0.02 0.02) = 0.047% HN MET 102 - QG1 VAL 73 22.67 +/- 2.76 0.043% * 3.1815% (0.19 0.02 0.02) = 0.011% HN ASP- 105 - QG1 VAL 73 28.17 +/- 4.21 0.014% * 6.4067% (0.37 0.02 0.02) = 0.007% HN ASP- 112 - QG1 VAL 73 40.76 +/- 8.44 0.003% * 11.4426% (0.67 0.02 0.02) = 0.003% Distance limit 4.59 A violated in 20 structures by 1.39 A, eliminated. Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.789, support = 0.0191, residual support = 0.0191: HN LEU 61 - QG1 VAL 73 5.85 +/- 0.34 94.235% * 24.3495% (0.83 0.02 0.02) = 95.273% kept HN LEU 57 - QG1 VAL 73 10.91 +/- 0.26 2.326% * 22.6781% (0.77 0.02 0.02) = 2.191% HN VAL 82 - QG1 VAL 73 10.78 +/- 0.16 2.510% * 19.6717% (0.67 0.02 0.02) = 2.050% HN GLU- 19 - QG1 VAL 73 13.36 +/- 0.29 0.716% * 9.2202% (0.31 0.02 0.02) = 0.274% HN MET 1 - QG1 VAL 73 16.92 +/- 1.40 0.213% * 24.0805% (0.82 0.02 0.02) = 0.213% Distance limit 5.10 A violated in 19 structures by 0.75 A, eliminated. Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 0.985, residual support = 10.3: T QB TYR 77 - QG2 VAL 73 2.78 +/- 0.12 91.984% * 46.2056% (0.67 0.75 10.91) = 91.895% kept T HA ARG+ 74 - QG2 VAL 73 4.29 +/- 0.24 7.383% * 50.6457% (0.15 3.66 3.93) = 8.085% kept HD2 ARG+ 74 - QG2 VAL 73 6.80 +/- 0.63 0.526% * 1.3708% (0.75 0.02 3.93) = 0.016% HB2 HIS 80 - QG2 VAL 73 8.65 +/- 0.21 0.107% * 1.7779% (0.97 0.02 0.02) = 0.004% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 0.02, residual support = 0.02: HA GLU- 60 - QG2 VAL 73 9.04 +/- 0.46 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.83 A violated in 20 structures by 5.21 A, eliminated. Peak unassigned. Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 5.17, residual support = 34.9: QE TYR 5 - QG2 VAL 73 4.15 +/- 0.12 100.000% *100.0000% (0.44 5.17 34.94) = 100.000% kept Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 3.87, residual support = 34.9: T QD TYR 5 - QG2 VAL 73 2.55 +/- 0.21 99.859% * 99.7801% (0.40 3.87 34.94) = 100.000% kept T QD PHE 51 - QG2 VAL 73 7.79 +/- 0.24 0.141% * 0.2199% (0.17 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.553, support = 2.43, residual support = 10.9: QD TYR 77 - QG2 VAL 73 3.79 +/- 0.11 74.249% * 97.1619% (0.55 2.44 10.91) = 99.639% kept QD TYR 22 - QG2 VAL 73 4.56 +/- 0.21 25.380% * 1.0228% (0.71 0.02 0.02) = 0.359% HN GLY 59 - QG2 VAL 73 9.25 +/- 0.24 0.361% * 0.4347% (0.30 0.02 0.02) = 0.002% HD22 ASN 88 - QG2 VAL 73 17.00 +/- 1.06 0.010% * 1.3806% (0.96 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.37, support = 4.26, residual support = 66.2: HN VAL 73 - QG2 VAL 73 3.64 +/- 0.05 92.662% * 36.0733% (0.33 4.29 72.59) = 88.114% kept HN GLY 72 - QG2 VAL 73 5.59 +/- 0.04 7.106% * 63.4350% (0.63 3.98 18.83) = 11.883% kept HN LYS+ 33 - QG2 VAL 73 9.91 +/- 0.23 0.231% * 0.4917% (0.98 0.02 0.02) = 0.003% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2478 (1.13, 1.61, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.677, support = 3.3, residual support = 26.6: T HB3 LEU 68 - HB VAL 73 2.58 +/- 0.75 99.847% * 96.9712% (0.68 3.30 26.64) = 99.999% kept HG3 ARG+ 78 - HB VAL 73 11.45 +/- 0.43 0.035% * 0.5880% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB VAL 73 11.07 +/- 0.23 0.040% * 0.5100% (0.59 0.02 0.02) = 0.000% QG2 THR 2 - HB VAL 73 11.33 +/- 0.30 0.034% * 0.5675% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 12.68 +/- 0.26 0.018% * 0.5071% (0.58 0.02 0.02) = 0.000% QG2 THR 14 - HB VAL 73 16.12 +/- 0.39 0.004% * 0.5764% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB VAL 73 13.93 +/- 0.21 0.010% * 0.1635% (0.19 0.02 0.02) = 0.000% QG2 THR 11 - HB VAL 73 13.70 +/- 0.21 0.012% * 0.1164% (0.13 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2479 (1.25, 0.71, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.458, support = 0.0195, residual support = 0.345: T HG13 ILE 79 - QG2 VAL 73 3.11 +/- 0.21 75.828% * 4.8303% (0.19 0.02 0.02) = 46.520% kept T HG LEU 50 - QG2 VAL 73 4.00 +/- 0.16 18.073% * 16.7661% (0.67 0.02 0.87) = 38.485% kept HG LEU 31 - QG2 VAL 73 5.51 +/- 0.94 4.739% * 21.1723% (0.85 0.02 0.02) = 12.742% kept HB3 LEU 61 - QG2 VAL 73 7.06 +/- 0.33 0.584% * 23.0891% (0.93 0.02 0.02) = 1.712% HB3 LYS+ 58 - QG2 VAL 73 6.92 +/- 0.22 0.648% * 4.0587% (0.16 0.02 0.02) = 0.334% QG2 THR 10 - QG2 VAL 73 9.16 +/- 0.20 0.121% * 13.0806% (0.53 0.02 0.02) = 0.201% QG2 THR 85 - QG2 VAL 73 15.72 +/- 0.38 0.005% * 6.0862% (0.24 0.02 0.02) = 0.004% QG LYS+ 99 - QG2 VAL 73 18.35 +/- 2.23 0.003% * 4.8303% (0.19 0.02 0.02) = 0.002% QB ALA 116 - QG2 VAL 73 40.55 +/- 9.29 0.000% * 6.0862% (0.24 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 203.5: O HD3 ARG+ 74 - HB2 ARG+ 74 3.12 +/- 0.75 99.881% * 98.2697% (0.92 6.00 203.53) = 100.000% kept HB2 ASP- 70 - HB2 ARG+ 74 12.11 +/- 0.26 0.058% * 0.2437% (0.68 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 ARG+ 74 13.46 +/- 0.62 0.035% * 0.3517% (0.98 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ARG+ 74 15.17 +/- 0.33 0.015% * 0.2437% (0.68 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ARG+ 74 16.50 +/- 0.30 0.009% * 0.2437% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 ARG+ 74 23.37 +/- 0.92 0.001% * 0.3478% (0.97 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ARG+ 74 23.08 +/- 0.52 0.001% * 0.2009% (0.56 0.02 0.02) = 0.000% HB3 TYR 100 - HB2 ARG+ 74 32.00 +/- 3.06 0.000% * 0.0987% (0.28 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2481 (2.61, 3.34, 51.57 ppm): 11 chemical-shift based assignments, quality = 0.673, support = 3.09, residual support = 90.4: HB3 ASP- 75 - HA ARG+ 74 4.59 +/- 0.13 67.168% * 81.6477% (0.70 3.26 96.10) = 92.085% kept HB3 TYR 5 - HA ARG+ 74 5.28 +/- 0.36 30.331% * 15.5045% (0.40 1.09 24.27) = 7.896% kept HB3 ASP- 6 - HA ARG+ 74 8.43 +/- 0.32 1.755% * 0.5418% (0.75 0.02 0.02) = 0.016% HB3 ASP- 70 - HA ARG+ 74 10.14 +/- 0.28 0.596% * 0.1354% (0.19 0.02 0.02) = 0.001% QB ASN 29 - HA ARG+ 74 15.62 +/- 0.35 0.043% * 0.5323% (0.74 0.02 0.02) = 0.000% T HB3 HIS 80 - HA ARG+ 74 15.38 +/- 0.31 0.047% * 0.4150% (0.58 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ARG+ 74 21.48 +/- 1.22 0.007% * 0.3730% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ARG+ 74 17.52 +/- 0.69 0.022% * 0.1075% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - HA ARG+ 74 25.85 +/- 3.82 0.004% * 0.5382% (0.75 0.02 0.02) = 0.000% QG MET 18 - HA ARG+ 74 17.15 +/- 0.30 0.025% * 0.0838% (0.12 0.02 0.02) = 0.000% QB MET 102 - HA ARG+ 74 29.62 +/- 3.87 0.001% * 0.1209% (0.17 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 3.66, residual support = 3.92: T QG2 VAL 73 - HA ARG+ 74 4.29 +/- 0.24 95.909% * 97.7692% (0.74 3.66 3.93) = 99.977% kept QD1 ILE 79 - HA ARG+ 74 7.91 +/- 0.27 2.551% * 0.5260% (0.73 0.02 0.02) = 0.014% QG2 VAL 4 - HA ARG+ 74 8.72 +/- 0.32 1.382% * 0.5260% (0.73 0.02 0.02) = 0.008% QD1 LEU 57 - HA ARG+ 74 14.62 +/- 0.61 0.066% * 0.5260% (0.73 0.02 0.02) = 0.000% QG1 VAL 82 - HA ARG+ 74 16.84 +/- 0.45 0.027% * 0.4728% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 14.55 +/- 0.29 0.064% * 0.1798% (0.25 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 6.0, residual support = 203.5: O HG2 ARG+ 74 - HB2 ARG+ 74 2.79 +/- 0.26 99.721% * 98.7619% (0.97 6.00 203.53) = 100.000% kept HB3 LEU 68 - HB2 ARG+ 74 7.81 +/- 0.44 0.248% * 0.0588% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ARG+ 74 13.94 +/- 0.37 0.007% * 0.2669% (0.79 0.02 0.02) = 0.000% HB3 LEU 57 - HB2 ARG+ 74 15.13 +/- 0.42 0.004% * 0.2805% (0.83 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 ARG+ 74 12.12 +/- 0.33 0.017% * 0.0588% (0.17 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 ARG+ 74 16.05 +/- 0.64 0.003% * 0.0518% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HB2 ARG+ 74 23.61 +/- 0.30 0.000% * 0.0934% (0.28 0.02 0.02) = 0.000% QG2 THR 111 - HB2 ARG+ 74 42.21 +/- 9.71 0.000% * 0.3241% (0.96 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 ARG+ 74 59.87 +/-15.85 0.000% * 0.1037% (0.31 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2484 (0.94, 1.40, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 6.0, residual support = 203.5: O HG3 ARG+ 74 - HB2 ARG+ 74 2.70 +/- 0.16 99.523% * 98.8141% (0.86 6.00 203.53) = 100.000% kept QG1 VAL 73 - HB2 ARG+ 74 6.67 +/- 0.24 0.465% * 0.0845% (0.22 0.02 3.93) = 0.000% QG2 THR 10 - HB2 ARG+ 74 13.94 +/- 0.37 0.006% * 0.3543% (0.93 0.02 0.02) = 0.000% HG LEU 57 - HB2 ARG+ 74 14.99 +/- 0.73 0.004% * 0.3172% (0.83 0.02 0.02) = 0.000% QD1 LEU 37 - HB2 ARG+ 74 19.53 +/- 0.60 0.001% * 0.2608% (0.68 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 ARG+ 74 17.54 +/- 0.66 0.001% * 0.0845% (0.22 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 ARG+ 74 22.01 +/- 2.35 0.000% * 0.0845% (0.22 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2485 (0.36, 1.40, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 203.5: O T HB3 ARG+ 74 - HB2 ARG+ 74 1.75 +/- 0.00 99.998% * 99.9443% (0.92 6.00 203.53) = 100.000% kept QD2 LEU 31 - HB2 ARG+ 74 10.71 +/- 0.32 0.002% * 0.0557% (0.15 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2486 (0.93, 0.37, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 6.0, residual support = 203.5: O T HG3 ARG+ 74 - HB3 ARG+ 74 2.56 +/- 0.33 99.189% * 97.9779% (0.60 6.00 203.53) = 99.998% kept QG1 VAL 73 - HB3 ARG+ 74 5.98 +/- 0.28 0.799% * 0.2414% (0.44 0.02 3.93) = 0.002% QG2 THR 10 - HB3 ARG+ 74 14.13 +/- 0.33 0.004% * 0.4959% (0.91 0.02 0.02) = 0.000% T HG LEU 57 - HB3 ARG+ 74 14.29 +/- 0.73 0.005% * 0.3049% (0.56 0.02 0.02) = 0.000% QG1 VAL 39 - HB3 ARG+ 74 17.56 +/- 0.66 0.001% * 0.2414% (0.44 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 ARG+ 74 19.79 +/- 0.55 0.001% * 0.4971% (0.92 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 ARG+ 74 21.22 +/- 2.39 0.001% * 0.2414% (0.44 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2487 (1.15, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 6.0, residual support = 203.5: O T HG2 ARG+ 74 - HB3 ARG+ 74 2.67 +/- 0.20 99.704% * 98.5335% (0.79 6.00 203.53) = 100.000% kept HB3 LEU 68 - HB3 ARG+ 74 7.33 +/- 0.49 0.262% * 0.1539% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 14.13 +/- 0.33 0.005% * 0.3333% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB3 ARG+ 74 12.49 +/- 0.48 0.011% * 0.1539% (0.37 0.02 0.02) = 0.000% QG2 THR 2 - HB3 ARG+ 74 12.69 +/- 0.34 0.010% * 0.1023% (0.25 0.02 0.02) = 0.000% HB3 LEU 57 - HB3 ARG+ 74 14.71 +/- 0.52 0.004% * 0.2322% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 ARG+ 74 14.48 +/- 0.29 0.004% * 0.0633% (0.15 0.02 0.02) = 0.000% QG2 THR 14 - HB3 ARG+ 74 18.36 +/- 0.29 0.001% * 0.1140% (0.28 0.02 0.02) = 0.000% QG2 THR 111 - HB3 ARG+ 74 42.37 +/- 9.41 0.000% * 0.3135% (0.76 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2488 (1.40, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 203.5: O T HB2 ARG+ 74 - HB3 ARG+ 74 1.75 +/- 0.00 99.986% * 98.7429% (0.96 6.00 203.53) = 100.000% kept HB3 LYS+ 58 - HB3 ARG+ 74 9.19 +/- 0.49 0.005% * 0.3079% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 58 - HB3 ARG+ 74 8.87 +/- 0.48 0.006% * 0.1053% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ARG+ 74 11.52 +/- 0.29 0.001% * 0.1529% (0.44 0.02 0.02) = 0.000% QB ALA 65 - HB3 ARG+ 74 15.18 +/- 0.26 0.000% * 0.2849% (0.83 0.02 0.02) = 0.000% HG LEU 28 - HB3 ARG+ 74 12.86 +/- 0.81 0.001% * 0.0597% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 14.13 +/- 0.33 0.000% * 0.0636% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HB3 ARG+ 74 20.86 +/- 0.25 0.000% * 0.0759% (0.22 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 ARG+ 74 61.49 +/-16.59 0.000% * 0.2069% (0.60 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2489 (0.71, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.949, support = 6.98, residual support = 320.0: O T QD1 LEU 57 - HG LEU 57 2.09 +/- 0.01 99.791% * 97.4101% (0.95 6.98 320.05) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 6.44 +/- 0.40 0.127% * 0.2753% (0.94 0.02 3.93) = 0.000% QD1 ILE 79 - HG LEU 57 8.40 +/- 0.42 0.025% * 0.2790% (0.95 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 9.62 +/- 0.30 0.011% * 0.2796% (0.95 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 10.30 +/- 0.95 0.008% * 0.2796% (0.95 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 9.41 +/- 0.45 0.013% * 0.1726% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 9.13 +/- 0.37 0.015% * 0.0986% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 10.99 +/- 0.46 0.005% * 0.2747% (0.93 0.02 0.02) = 0.000% T QD1 LEU 57 - HG3 ARG+ 74 15.04 +/- 0.83 0.001% * 0.2796% (0.95 0.02 0.02) = 0.000% QD2 LEU 35 - HG LEU 57 13.35 +/- 0.73 0.002% * 0.0498% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.77 +/- 0.40 0.001% * 0.0989% (0.34 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.35 +/- 0.53 0.000% * 0.1730% (0.59 0.02 0.02) = 0.000% QD2 LEU 35 - HG3 ARG+ 74 14.91 +/- 0.43 0.001% * 0.0500% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 20.47 +/- 0.51 0.000% * 0.2790% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2490 (0.37, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.968, support = 6.0, residual support = 203.5: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.56 +/- 0.33 99.995% * 99.6685% (0.97 6.00 203.53) = 100.000% kept T HB3 ARG+ 74 - HG LEU 57 14.29 +/- 0.73 0.005% * 0.3315% (0.97 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2491 (0.13, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 7.25, residual support = 320.0: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.01 99.998% * 99.7244% (0.97 7.25 320.05) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 13.11 +/- 0.53 0.002% * 0.2756% (0.97 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2492 (1.40, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.415, support = 5.31, residual support = 203.5: O T HB2 ARG+ 74 - HD2 ARG+ 74 3.19 +/- 0.62 99.767% * 98.5829% (0.41 5.31 203.53) = 100.000% kept HB3 LYS+ 58 - HD2 ARG+ 74 12.21 +/- 1.07 0.060% * 0.3471% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD2 ARG+ 74 12.46 +/- 1.41 0.067% * 0.1724% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD2 ARG+ 74 11.88 +/- 1.00 0.067% * 0.1187% (0.13 0.02 0.02) = 0.000% QB ALA 65 - HD2 ARG+ 74 16.19 +/- 1.14 0.011% * 0.3211% (0.36 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 74 14.78 +/- 1.46 0.019% * 0.0673% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 16.20 +/- 0.53 0.008% * 0.0717% (0.08 0.02 0.02) = 0.000% QB ALA 13 - HD2 ARG+ 74 22.71 +/- 0.53 0.001% * 0.0856% (0.10 0.02 0.02) = 0.000% QG LYS+ 119 - HD2 ARG+ 74 61.21 +/-17.48 0.000% * 0.2332% (0.26 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2493 (1.16, 0.95, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.951, support = 6.0, residual support = 203.5: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 95.159% * 97.2412% (0.95 6.00 203.53) = 99.986% kept O T HB3 LEU 57 - HG LEU 57 2.94 +/- 0.21 4.819% * 0.2756% (0.81 0.02 320.05) = 0.014% QG2 THR 10 - HG LEU 57 9.13 +/- 0.37 0.005% * 0.2622% (0.77 0.02 0.02) = 0.000% HB3 LEU 68 - HG3 ARG+ 74 7.89 +/- 0.53 0.013% * 0.0579% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 10.39 +/- 1.00 0.003% * 0.0578% (0.17 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 16.39 +/- 0.91 0.000% * 0.3234% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.77 +/- 0.40 0.000% * 0.2628% (0.77 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 16.82 +/- 0.54 0.000% * 0.2762% (0.81 0.02 0.02) = 0.000% T HG13 ILE 48 - HG LEU 57 12.88 +/- 0.62 0.001% * 0.0509% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 14.34 +/- 0.42 0.000% * 0.0579% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 16.26 +/- 1.04 0.000% * 0.0578% (0.17 0.02 0.02) = 0.000% T HG13 ILE 48 - HG3 ARG+ 74 17.15 +/- 0.81 0.000% * 0.0510% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 19.78 +/- 0.43 0.000% * 0.0917% (0.27 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 24.59 +/- 0.33 0.000% * 0.0919% (0.27 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 42.70 +/- 9.63 0.000% * 0.3191% (0.94 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 43.92 +/- 8.57 0.000% * 0.3184% (0.93 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 60.26 +/-15.79 0.000% * 0.1021% (0.30 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 62.68 +/-12.79 0.000% * 0.1018% (0.30 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2494 (0.93, 1.16, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.589, support = 6.0, residual support = 203.5: O T HG3 ARG+ 74 - HG2 ARG+ 74 1.75 +/- 0.00 99.913% * 97.5825% (0.59 6.00 203.53) = 100.000% kept QG1 VAL 73 - HG2 ARG+ 74 7.12 +/- 0.66 0.028% * 0.2404% (0.44 0.02 3.93) = 0.000% QG1 VAL 73 - HG13 ILE 48 6.99 +/- 0.53 0.028% * 0.0415% (0.08 0.02 0.02) = 0.000% QG1 VAL 39 - HG13 ILE 48 7.19 +/- 0.36 0.022% * 0.0415% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 48 9.87 +/- 0.40 0.003% * 0.0852% (0.15 0.02 0.02) = 0.000% QG1 VAL 97 - HG13 ILE 48 11.69 +/- 2.05 0.004% * 0.0415% (0.08 0.02 0.02) = 0.000% QD1 LEU 37 - HG13 ILE 48 11.59 +/- 0.46 0.001% * 0.0854% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 15.73 +/- 0.50 0.000% * 0.4939% (0.89 0.02 0.02) = 0.000% T HG LEU 57 - HG2 ARG+ 74 16.39 +/- 0.91 0.000% * 0.3036% (0.55 0.02 0.02) = 0.000% T HG LEU 57 - HG13 ILE 48 12.88 +/- 0.62 0.001% * 0.0524% (0.09 0.02 0.02) = 0.000% QD1 LEU 37 - HG2 ARG+ 74 20.36 +/- 0.79 0.000% * 0.4951% (0.90 0.02 0.02) = 0.000% QG1 VAL 39 - HG2 ARG+ 74 18.74 +/- 0.60 0.000% * 0.2404% (0.44 0.02 0.02) = 0.000% QG1 VAL 97 - HG2 ARG+ 74 21.71 +/- 2.38 0.000% * 0.2404% (0.44 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HG13 ILE 48 17.15 +/- 0.81 0.000% * 0.0561% (0.10 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2495 (0.36, 1.16, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 6.0, residual support = 203.5: O T HB3 ARG+ 74 - HG2 ARG+ 74 2.67 +/- 0.20 98.500% * 99.7490% (0.67 6.00 203.53) = 100.000% kept QD2 LEU 31 - HG13 ILE 48 5.61 +/- 0.62 1.478% * 0.0285% (0.06 0.02 0.02) = 0.000% QD2 LEU 31 - HG2 ARG+ 74 11.50 +/- 0.73 0.020% * 0.1651% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 74 - HG13 ILE 48 15.50 +/- 0.62 0.003% * 0.0574% (0.12 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2496 (4.91, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 0.02, residual support = 0.02: HA GLU- 60 - HA ARG+ 74 14.87 +/- 0.44 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 4.50 A violated in 20 structures by 10.37 A, eliminated. Peak unassigned. Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.31, residual support = 24.3: T QE TYR 5 - HA ARG+ 74 2.95 +/- 0.17 100.000% *100.0000% (0.73 5.31 24.27) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2498 (6.69, 3.34, 51.57 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 5.15, residual support = 24.3: T QD TYR 5 - HA ARG+ 74 3.48 +/- 0.23 99.948% * 99.8349% (0.31 5.15 24.27) = 100.000% kept T QD PHE 51 - HA ARG+ 74 12.34 +/- 0.28 0.052% * 0.1651% (0.13 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2499 (7.58, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.488, support = 7.03, residual support = 96.1: O HN ASP- 75 - HA ARG+ 74 2.87 +/- 0.10 98.421% * 99.3779% (0.49 7.03 96.10) = 99.997% kept HN TYR 77 - HA ARG+ 74 5.73 +/- 0.20 1.562% * 0.1958% (0.34 0.02 39.45) = 0.003% HE21 GLN 56 - HA ARG+ 74 16.30 +/- 1.98 0.004% * 0.3498% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HA ARG+ 74 12.86 +/- 0.34 0.012% * 0.0765% (0.13 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2500 (4.91, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB2 ARG+ 74 15.09 +/- 0.37 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.25 A violated in 20 structures by 9.84 A, eliminated. Peak unassigned. Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.983, support = 7.93, residual support = 96.1: HN ASP- 75 - HB2 ARG+ 74 2.12 +/- 0.20 98.505% * 99.4522% (0.98 7.93 96.10) = 99.997% kept HN TYR 77 - HB2 ARG+ 74 4.39 +/- 0.17 1.492% * 0.2268% (0.89 0.02 39.45) = 0.003% HE21 GLN 56 - HB2 ARG+ 74 13.93 +/- 2.06 0.002% * 0.2507% (0.98 0.02 0.02) = 0.000% HD21 ASN 88 - HB2 ARG+ 74 25.63 +/- 0.84 0.000% * 0.0703% (0.28 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2502 (6.82, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 5.15, residual support = 39.5: T QE TYR 77 - HB2 ARG+ 74 2.93 +/- 0.29 100.000% *100.0000% (0.56 5.15 39.45) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2503 (4.91, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB3 ARG+ 74 14.20 +/- 0.57 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.83 A violated in 20 structures by 9.37 A, eliminated. Peak unassigned. Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 5.95, residual support = 39.5: T QE TYR 77 - HB3 ARG+ 74 2.12 +/- 0.45 100.000% *100.0000% (0.79 5.95 39.45) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2505 (6.92, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 2.69, residual support = 39.5: QD TYR 77 - HB3 ARG+ 74 2.75 +/- 0.32 99.951% * 98.0302% (0.72 2.69 39.45) = 100.000% kept QD TYR 22 - HB3 ARG+ 74 10.68 +/- 0.32 0.036% * 0.8708% (0.86 0.02 0.02) = 0.000% HN GLY 59 - HB3 ARG+ 74 12.47 +/- 0.48 0.013% * 0.1987% (0.20 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 ARG+ 74 25.53 +/- 1.17 0.000% * 0.9003% (0.89 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2506 (7.59, 0.37, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 7.16, residual support = 96.1: HN ASP- 75 - HB3 ARG+ 74 3.49 +/- 0.38 92.069% * 99.4708% (0.86 7.16 96.10) = 99.981% kept HN TYR 77 - HB3 ARG+ 74 5.37 +/- 0.19 7.888% * 0.2200% (0.68 0.02 39.45) = 0.019% HE21 GLN 56 - HB3 ARG+ 74 13.73 +/- 2.18 0.043% * 0.3091% (0.96 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2507 (6.83, 1.16, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 3.03, residual support = 39.5: QE TYR 77 - HG2 ARG+ 74 4.26 +/- 0.52 99.854% * 99.8864% (0.78 3.03 39.45) = 100.000% kept QE TYR 77 - HG13 ILE 48 13.02 +/- 0.36 0.146% * 0.1136% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 7.16, residual support = 96.1: HN ASP- 75 - HG2 ARG+ 74 3.40 +/- 0.47 97.938% * 99.0947% (0.94 7.16 96.10) = 99.994% kept HN TYR 77 - HG2 ARG+ 74 6.83 +/- 0.32 1.951% * 0.2862% (0.97 0.02 39.45) = 0.006% HE21 GLN 56 - HG2 ARG+ 74 15.47 +/- 2.33 0.023% * 0.2488% (0.84 0.02 0.02) = 0.000% HN TYR 77 - HG13 ILE 48 14.19 +/- 0.55 0.025% * 0.0494% (0.17 0.02 0.02) = 0.000% HD21 ASN 88 - HG13 ILE 48 13.15 +/- 0.96 0.043% * 0.0241% (0.08 0.02 0.02) = 0.000% HN ASP- 75 - HG13 ILE 48 16.47 +/- 0.67 0.010% * 0.0478% (0.16 0.02 0.02) = 0.000% HE21 GLN 56 - HG13 ILE 48 20.83 +/- 1.07 0.003% * 0.0429% (0.15 0.02 0.02) = 0.000% HD21 ASN 88 - HG2 ARG+ 74 27.28 +/- 1.04 0.001% * 0.1396% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG13 ILE 48 17.70 +/- 0.37 0.006% * 0.0098% (0.03 0.02 0.02) = 0.000% HN PHE 16 - HG2 ARG+ 74 24.60 +/- 0.50 0.001% * 0.0568% (0.19 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2510 (4.38, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.96, support = 9.85, residual support = 192.4: HA LYS+ 58 - HG LEU 57 4.53 +/- 0.50 86.417% * 98.1876% (0.96 9.85 192.43) = 99.990% kept HA GLN 56 - HG LEU 57 6.59 +/- 0.07 9.962% * 0.0310% (0.15 0.02 65.20) = 0.004% HA ASP- 70 - HG3 ARG+ 74 9.16 +/- 0.60 1.728% * 0.1223% (0.59 0.02 0.02) = 0.002% HA VAL 4 - HG3 ARG+ 74 9.99 +/- 1.05 0.988% * 0.1808% (0.87 0.02 0.02) = 0.002% HB2 SER 67 - HG3 ARG+ 74 11.12 +/- 0.74 0.526% * 0.0981% (0.47 0.02 0.02) = 0.001% HA LYS+ 58 - HG3 ARG+ 74 12.55 +/- 0.64 0.217% * 0.1998% (0.96 0.02 0.02) = 0.001% HA ASP- 70 - HG LEU 57 17.37 +/- 0.81 0.027% * 0.1220% (0.59 0.02 0.02) = 0.000% HA ASP- 30 - HG3 ARG+ 74 19.39 +/- 0.49 0.016% * 0.1385% (0.67 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 15.71 +/- 0.66 0.058% * 0.0311% (0.15 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 21.68 +/- 0.64 0.007% * 0.1804% (0.87 0.02 0.02) = 0.000% HA ASP- 30 - HG LEU 57 21.00 +/- 0.51 0.009% * 0.1382% (0.67 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 20.13 +/- 0.70 0.012% * 0.0979% (0.47 0.02 0.02) = 0.000% HA ALA 65 - HG3 ARG+ 74 18.46 +/- 0.40 0.022% * 0.0503% (0.24 0.02 0.02) = 0.000% HA ALA 65 - HG LEU 57 20.27 +/- 0.66 0.011% * 0.0502% (0.24 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 49.81 +/- 9.91 0.000% * 0.1861% (0.90 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 50.90 +/- 8.74 0.000% * 0.1857% (0.89 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 3 structures by 0.05 A, kept. Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.329, support = 0.0199, residual support = 4.9: HA GLU- 60 - HG LEU 57 6.42 +/- 0.71 99.510% * 49.9444% (0.33 0.02 4.92) = 99.509% kept HA GLU- 60 - HG3 ARG+ 74 16.19 +/- 0.59 0.490% * 50.0556% (0.33 0.02 0.02) = 0.491% Distance limit 5.44 A violated in 19 structures by 0.99 A, eliminated. Peak unassigned. Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 9.8, residual support = 143.5: HN GLY 59 - HG LEU 57 2.31 +/- 0.68 99.947% * 99.6227% (0.78 9.80 143.47) = 100.000% kept HE22 GLN 56 - HG LEU 57 10.51 +/- 0.51 0.040% * 0.0866% (0.33 0.02 65.20) = 0.000% HN GLY 59 - HG3 ARG+ 74 14.57 +/- 0.65 0.006% * 0.2038% (0.78 0.02 0.02) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 15.46 +/- 1.72 0.007% * 0.0868% (0.33 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 7.16, residual support = 96.1: HN ASP- 75 - HG3 ARG+ 74 3.37 +/- 0.85 97.417% * 98.2770% (0.94 7.16 96.10) = 99.993% kept HN TYR 77 - HG3 ARG+ 74 6.81 +/- 0.39 2.188% * 0.2838% (0.97 0.02 39.45) = 0.006% HE21 GLN 56 - HG LEU 57 10.17 +/- 0.75 0.290% * 0.2462% (0.84 0.02 65.20) = 0.001% HN TYR 77 - HG LEU 57 13.56 +/- 0.45 0.040% * 0.2832% (0.97 0.02 0.02) = 0.000% HE21 GLN 56 - HG3 ARG+ 74 15.22 +/- 2.05 0.030% * 0.2468% (0.84 0.02 0.02) = 0.000% HN ASP- 75 - HG LEU 57 16.61 +/- 0.58 0.012% * 0.2739% (0.93 0.02 0.02) = 0.000% HD21 ASN 88 - HG LEU 57 16.57 +/- 1.10 0.015% * 0.1382% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG LEU 57 18.82 +/- 0.60 0.006% * 0.0562% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HG3 ARG+ 74 27.44 +/- 0.78 0.001% * 0.1385% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG3 ARG+ 74 24.64 +/- 0.59 0.001% * 0.0563% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2514 (4.78, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02: HA GLN 49 - HD2 ARG+ 74 15.57 +/- 0.94 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 4.89 A violated in 20 structures by 10.69 A, eliminated. Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 2.6, residual support = 24.3: QE TYR 5 - HD2 ARG+ 74 3.93 +/- 0.58 100.000% *100.0000% (0.37 2.60 24.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 6.56, residual support = 96.1: HN ASP- 75 - HD2 ARG+ 74 3.30 +/- 1.00 98.352% * 99.3378% (0.43 6.56 96.10) = 99.995% kept HN TYR 77 - HD2 ARG+ 74 7.11 +/- 0.74 1.627% * 0.2742% (0.39 0.02 39.45) = 0.005% HE21 GLN 56 - HD2 ARG+ 74 16.09 +/- 2.35 0.021% * 0.3030% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD2 ARG+ 74 28.02 +/- 0.83 0.001% * 0.0850% (0.12 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2517 (7.60, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 7.16, residual support = 96.1: HN ASP- 75 - HD3 ARG+ 74 2.85 +/- 0.97 99.151% * 99.3932% (0.43 7.16 96.10) = 99.998% kept HN TYR 77 - HD3 ARG+ 74 6.84 +/- 0.94 0.840% * 0.2512% (0.39 0.02 39.45) = 0.002% HE21 GLN 56 - HD3 ARG+ 74 16.40 +/- 2.39 0.009% * 0.2777% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD3 ARG+ 74 27.83 +/- 0.94 0.000% * 0.0779% (0.12 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2518 (8.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 8.05, residual support = 320.0: HN LEU 57 - HG LEU 57 4.33 +/- 0.07 97.128% * 98.4562% (0.92 8.05 320.05) = 99.995% kept HN LEU 61 - HG LEU 57 8.13 +/- 0.80 2.536% * 0.1775% (0.67 0.02 0.02) = 0.005% HN VAL 82 - HG LEU 57 12.62 +/- 0.46 0.163% * 0.0970% (0.36 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 15.86 +/- 0.59 0.042% * 0.2450% (0.92 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 15.07 +/- 0.52 0.057% * 0.1779% (0.67 0.02 0.02) = 0.000% HN MET 1 - HG3 ARG+ 74 16.27 +/- 1.51 0.044% * 0.1676% (0.63 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 19.05 +/- 0.80 0.014% * 0.2074% (0.78 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 20.30 +/- 0.32 0.009% * 0.2069% (0.78 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 21.05 +/- 0.33 0.007% * 0.0972% (0.36 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 31.03 +/- 1.68 0.001% * 0.1672% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2519 (9.47, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 10.0, residual support = 192.4: HN LYS+ 58 - HG LEU 57 3.41 +/- 0.43 99.902% * 99.3433% (0.70 10.00 192.43) = 100.000% kept HN THR 10 - HG LEU 57 12.76 +/- 0.34 0.051% * 0.2285% (0.81 0.02 0.02) = 0.000% HN LYS+ 58 - HG3 ARG+ 74 13.14 +/- 0.60 0.040% * 0.1991% (0.70 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 17.31 +/- 0.41 0.008% * 0.2291% (0.81 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2520 (4.32, 2.67, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.61, residual support = 38.1: O T HA ASP- 75 - HB2 ASP- 75 2.56 +/- 0.31 99.936% * 96.4651% (0.77 2.61 38.08) = 100.000% kept HA LYS+ 69 - HB2 ASP- 75 9.53 +/- 0.52 0.057% * 0.4875% (0.51 0.02 0.02) = 0.000% HA ASP- 55 - HB2 ASP- 75 14.42 +/- 0.34 0.004% * 0.7386% (0.77 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 75 18.25 +/- 0.48 0.001% * 0.4266% (0.44 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 75 19.86 +/- 0.53 0.001% * 0.3668% (0.38 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 75 17.69 +/- 0.50 0.001% * 0.1491% (0.15 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 75 21.71 +/- 0.52 0.000% * 0.4875% (0.51 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 75 23.82 +/- 0.61 0.000% * 0.7469% (0.78 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 75 20.67 +/- 0.48 0.000% * 0.1320% (0.14 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2521 (4.33, 2.60, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 3.04, residual support = 38.1: O T HA ASP- 75 - HB3 ASP- 75 2.62 +/- 0.18 99.884% * 96.7462% (0.77 3.04 38.08) = 99.999% kept HA LYS+ 69 - HB3 ASP- 75 8.36 +/- 0.36 0.100% * 0.5641% (0.68 0.02 0.02) = 0.001% T HA ASP- 55 - HB3 ASP- 75 15.08 +/- 0.27 0.003% * 0.5432% (0.65 0.02 0.02) = 0.000% HB2 SER 67 - HB3 ASP- 75 12.20 +/- 0.72 0.010% * 0.1003% (0.12 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 75 17.22 +/- 0.46 0.001% * 0.5207% (0.63 0.02 0.02) = 0.000% T HA ASN 29 - HB3 ASP- 75 19.42 +/- 0.53 0.001% * 0.4722% (0.57 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 75 23.13 +/- 0.57 0.000% * 0.5641% (0.68 0.02 0.02) = 0.000% HA ALA 65 - HB3 ASP- 75 19.82 +/- 0.48 0.001% * 0.2218% (0.27 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 75 22.06 +/- 0.34 0.000% * 0.2673% (0.32 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2522 (2.59, 4.33, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.888, support = 3.08, residual support = 37.1: O T HB3 ASP- 75 - HA ASP- 75 2.62 +/- 0.18 89.296% * 51.6668% (0.90 3.04 38.08) = 93.328% kept HB3 ASP- 6 - HA ASP- 75 4.12 +/- 0.30 7.051% * 46.5922% (0.67 3.68 23.45) = 6.646% kept HB3 TYR 5 - HA ASP- 75 4.54 +/- 0.33 3.643% * 0.3488% (0.93 0.02 64.79) = 0.026% HB3 HIS 80 - HA ASP- 75 13.83 +/- 0.12 0.004% * 0.3679% (0.98 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 75 14.03 +/- 0.27 0.004% * 0.1940% (0.52 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 16.60 +/- 0.34 0.001% * 0.2237% (0.59 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 22.61 +/- 1.35 0.000% * 0.3679% (0.98 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 26.99 +/- 3.77 0.000% * 0.2386% (0.63 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2523 (2.68, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 2.61, residual support = 38.1: O T HB2 ASP- 75 - HA ASP- 75 2.56 +/- 0.31 100.000% * 98.7308% (0.82 2.61 38.08) = 100.000% kept HB2 ASP- 44 - HA ASP- 75 25.19 +/- 0.39 0.000% * 0.5489% (0.59 0.02 0.02) = 0.000% HB2 ASP- 93 - HA ASP- 75 23.63 +/- 1.44 0.000% * 0.1791% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 75 45.19 +/-11.62 0.000% * 0.3397% (0.37 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 75 33.55 +/- 5.73 0.000% * 0.2015% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2524 (6.71, 2.67, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 4.75, residual support = 64.8: QD TYR 5 - HB2 ASP- 75 3.72 +/- 0.36 99.943% * 99.7057% (0.72 4.75 64.79) = 100.000% kept QD PHE 51 - HB2 ASP- 75 13.18 +/- 0.17 0.057% * 0.2943% (0.51 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.59, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 4.96, residual support = 38.1: O HN ASP- 75 - HB2 ASP- 75 3.26 +/- 0.45 91.553% * 99.2366% (0.65 4.96 38.08) = 99.971% kept HN TYR 77 - HB2 ASP- 75 5.05 +/- 0.13 8.442% * 0.3100% (0.51 0.02 8.54) = 0.029% HE21 GLN 56 - HB2 ASP- 75 17.30 +/- 1.89 0.006% * 0.4534% (0.74 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.551, support = 3.99, residual support = 20.2: HN ASP- 6 - HB2 ASP- 75 2.82 +/- 0.76 72.002% * 49.9306% (0.57 3.87 23.45) = 72.084% kept HN GLY 76 - HB2 ASP- 75 3.38 +/- 0.40 27.991% * 49.7410% (0.51 4.32 11.78) = 27.916% kept HN HIS 80 - HB2 ASP- 75 14.23 +/- 0.33 0.007% * 0.3284% (0.72 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 7.35, residual support = 64.8: T QD TYR 5 - HB3 ASP- 75 2.62 +/- 0.36 99.993% * 99.7561% (0.78 7.35 64.79) = 100.000% kept T QD PHE 51 - HB3 ASP- 75 13.54 +/- 0.11 0.007% * 0.2439% (0.70 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.60, 2.60, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.767, support = 5.9, residual support = 38.1: O HN ASP- 75 - HB3 ASP- 75 2.55 +/- 0.38 98.504% * 99.2736% (0.77 5.90 38.08) = 99.995% kept HN TYR 77 - HB3 ASP- 75 5.44 +/- 0.06 1.494% * 0.2980% (0.68 0.02 8.54) = 0.005% HE21 GLN 56 - HB3 ASP- 75 17.60 +/- 1.87 0.002% * 0.3427% (0.78 0.02 0.02) = 0.000% HD21 ASN 88 - HB3 ASP- 75 26.68 +/- 0.78 0.000% * 0.0857% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2529 (9.24, 2.60, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.716, support = 4.99, residual support = 21.7: HN ASP- 6 - HB3 ASP- 75 3.28 +/- 0.45 80.464% * 57.1994% (0.72 5.15 23.45) = 84.707% kept HN GLY 76 - HB3 ASP- 75 4.20 +/- 0.16 19.524% * 42.5600% (0.68 4.08 11.78) = 15.293% kept HN HIS 80 - HB3 ASP- 75 14.49 +/- 0.20 0.012% * 0.2406% (0.78 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.97, residual support = 64.8: HA TYR 5 - HA ASP- 75 3.10 +/- 0.13 99.194% * 99.7976% (0.95 4.97 64.79) = 99.998% kept HA LYS+ 21 - HA ASP- 75 6.96 +/- 0.17 0.806% * 0.2024% (0.48 0.02 0.02) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2531 (6.71, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.904, support = 6.32, residual support = 64.8: T QD TYR 5 - HA ASP- 75 3.48 +/- 0.16 99.919% * 99.7789% (0.90 6.32 64.79) = 100.000% kept QD PHE 51 - HA ASP- 75 11.45 +/- 0.13 0.081% * 0.2211% (0.63 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.60, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.962, support = 5.19, residual support = 31.6: O HN ASP- 75 - HA ASP- 75 2.88 +/- 0.03 67.204% * 63.3015% (0.96 5.73 38.08) = 78.110% kept HN TYR 77 - HA ASP- 75 3.24 +/- 0.03 32.792% * 36.3556% (0.97 3.25 8.54) = 21.890% kept HE21 GLN 56 - HA ASP- 75 16.31 +/- 1.68 0.002% * 0.2023% (0.88 0.02 0.02) = 0.000% HN PHE 16 - HA ASP- 75 19.77 +/- 0.29 0.001% * 0.0395% (0.17 0.02 0.02) = 0.000% HD21 ASN 88 - HA ASP- 75 24.13 +/- 0.69 0.000% * 0.1011% (0.44 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2533 (8.69, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.952, support = 0.02, residual support = 0.02: HN SER 67 - HA ASP- 75 14.10 +/- 0.38 56.289% * 51.1665% (0.97 0.02 0.02) = 57.433% kept HN ALA 81 - HA ASP- 75 14.71 +/- 0.20 43.711% * 48.8335% (0.93 0.02 0.02) = 42.567% kept Distance limit 4.05 A violated in 20 structures by 8.76 A, eliminated. Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 5.2, residual support = 17.3: O HN GLY 76 - HA ASP- 75 2.35 +/- 0.02 60.010% * 42.7402% (0.98 4.49 11.78) = 52.909% kept HN ASP- 6 - HA ASP- 75 2.55 +/- 0.30 39.987% * 57.0888% (0.98 6.00 23.45) = 47.091% kept HN HIS 80 - HA ASP- 75 11.93 +/- 0.13 0.004% * 0.1710% (0.88 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.61, 4.20, 45.75 ppm): 5 chemical-shift based assignments, quality = 0.94, support = 4.22, residual support = 36.1: O HN TYR 77 - HA1 GLY 76 3.47 +/- 0.07 96.477% * 98.7392% (0.94 4.22 36.07) = 99.985% kept HN ASP- 75 - HA1 GLY 76 6.05 +/- 0.21 3.493% * 0.3960% (0.80 0.02 11.78) = 0.015% HE21 GLN 56 - HA1 GLY 76 14.34 +/- 1.44 0.023% * 0.3200% (0.64 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 76 17.33 +/- 0.46 0.006% * 0.1856% (0.37 0.02 0.02) = 0.000% HD21 ASN 88 - HA1 GLY 76 23.55 +/- 0.77 0.001% * 0.3592% (0.72 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2536 (9.25, 4.20, 45.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.48, residual support = 18.3: O HN GLY 76 - HA1 GLY 76 2.37 +/- 0.13 99.135% * 98.9196% (0.99 3.48 18.34) = 99.995% kept HN ASP- 6 - HA1 GLY 76 5.26 +/- 0.34 0.858% * 0.5690% (0.99 0.02 23.13) = 0.005% HN HIS 80 - HA1 GLY 76 11.86 +/- 0.14 0.007% * 0.5114% (0.89 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2537 (7.60, 3.92, 45.75 ppm): 15 chemical-shift based assignments, quality = 0.984, support = 4.22, residual support = 36.0: O HN TYR 77 - HA2 GLY 76 3.20 +/- 0.07 74.448% * 97.5179% (0.98 4.22 36.07) = 99.934% kept HD21 ASN 88 - QA GLY 86 4.16 +/- 0.58 20.043% * 0.1446% (0.31 0.02 0.02) = 0.040% HN ASP- 75 - HA2 GLY 76 5.24 +/- 0.26 4.053% * 0.4570% (0.97 0.02 11.78) = 0.025% HD21 ASN 88 - QA GLY 87 6.22 +/- 0.22 1.424% * 0.0245% (0.05 0.02 1.88) = 0.000% HE21 GLN 56 - HA2 GLY 76 13.41 +/- 1.56 0.017% * 0.4181% (0.89 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 86 15.20 +/- 0.52 0.007% * 0.0565% (0.12 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 76 18.54 +/- 0.46 0.002% * 0.0816% (0.17 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 86 23.29 +/- 0.46 0.001% * 0.3196% (0.68 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 86 25.61 +/- 1.39 0.000% * 0.2892% (0.62 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 76 24.32 +/- 0.68 0.000% * 0.2090% (0.45 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 86 26.47 +/- 0.46 0.000% * 0.3161% (0.67 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 87 17.29 +/- 0.34 0.003% * 0.0096% (0.02 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 87 24.02 +/- 0.84 0.000% * 0.0541% (0.12 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 87 24.61 +/- 1.91 0.000% * 0.0489% (0.10 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 87 27.16 +/- 0.83 0.000% * 0.0535% (0.11 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2538 (9.24, 3.92, 45.75 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 3.55, residual support = 18.3: O HN GLY 76 - HA2 GLY 76 2.91 +/- 0.13 98.380% * 97.3575% (0.86 3.55 18.34) = 99.990% kept HN ASP- 6 - HA2 GLY 76 5.82 +/- 0.21 1.590% * 0.5836% (0.92 0.02 23.13) = 0.010% HN HIS 80 - HA2 GLY 76 12.31 +/- 0.17 0.017% * 0.6322% (0.99 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 86 14.68 +/- 0.44 0.006% * 0.4373% (0.69 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 87 15.28 +/- 0.78 0.005% * 0.0740% (0.12 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 86 24.27 +/- 0.48 0.000% * 0.3793% (0.60 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 86 24.98 +/- 0.47 0.000% * 0.4037% (0.63 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 87 25.32 +/- 0.76 0.000% * 0.0642% (0.10 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 87 26.31 +/- 0.66 0.000% * 0.0683% (0.11 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2539 (2.60, 4.20, 45.75 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 1.58, residual support = 21.8: HB3 ASP- 6 - HA1 GLY 76 3.83 +/- 0.39 90.346% * 40.5200% (0.97 1.50 23.13) = 88.025% kept HB3 ASP- 75 - HA1 GLY 76 5.88 +/- 0.24 8.761% * 56.8110% (0.96 2.14 11.78) = 11.968% kept HB3 TYR 5 - HA1 GLY 76 8.64 +/- 0.38 0.737% * 0.3343% (0.60 0.02 9.81) = 0.006% HB3 HIS 80 - HA1 GLY 76 12.78 +/- 0.12 0.068% * 0.4604% (0.83 0.02 0.02) = 0.001% QG MET 18 - HA1 GLY 76 12.82 +/- 0.43 0.065% * 0.1091% (0.20 0.02 0.02) = 0.000% QB ASN 29 - HA1 GLY 76 19.40 +/- 0.29 0.006% * 0.5214% (0.94 0.02 0.02) = 0.000% HB3 ASP- 70 - HA1 GLY 76 17.72 +/- 0.27 0.010% * 0.1091% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HA1 GLY 76 24.56 +/- 1.38 0.002% * 0.4212% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA1 GLY 76 19.65 +/- 0.63 0.005% * 0.0850% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 76 29.64 +/- 3.64 0.001% * 0.5319% (0.96 0.02 0.02) = 0.000% QB MET 102 - HA1 GLY 76 32.74 +/- 3.99 0.000% * 0.0965% (0.17 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.718, support = 1.6, residual support = 19.9: HB3 ASP- 6 - HA2 GLY 76 4.96 +/- 0.33 64.457% * 51.0200% (0.80 1.50 23.13) = 71.711% kept HB3 ASP- 75 - HA2 GLY 76 5.61 +/- 0.12 31.290% * 41.4359% (0.52 1.85 11.78) = 28.272% kept HB3 TYR 5 - HA2 GLY 76 8.92 +/- 0.34 2.017% * 0.1488% (0.17 0.02 9.81) = 0.007% HE3 LYS+ 32 - QA GLY 86 12.14 +/- 0.64 0.313% * 0.3327% (0.39 0.02 0.02) = 0.002% QE LYS+ 99 - QA GLY 86 18.37 +/- 5.31 0.191% * 0.4908% (0.57 0.02 0.02) = 0.002% HB3 HIS 80 - HA2 GLY 76 13.31 +/- 0.17 0.174% * 0.2898% (0.34 0.02 0.02) = 0.001% HB3 ASP- 93 - QA GLY 86 12.75 +/- 0.96 0.243% * 0.1634% (0.19 0.02 0.02) = 0.001% QB ASN 29 - QA GLY 86 15.49 +/- 0.64 0.072% * 0.5097% (0.60 0.02 0.02) = 0.001% HB3 HIS 80 - QA GLY 86 13.97 +/- 0.52 0.133% * 0.2004% (0.23 0.02 0.02) = 0.001% QB MET 102 - QA GLY 86 20.15 +/- 5.39 0.070% * 0.3564% (0.42 0.02 0.02) = 0.001% HB3 ASP- 70 - HA2 GLY 76 17.16 +/- 0.30 0.039% * 0.5496% (0.64 0.02 0.02) = 0.000% QE LYS+ 99 - QA GLY 87 19.29 +/- 5.50 0.171% * 0.0830% (0.10 0.02 0.02) = 0.000% QB ASN 29 - HA2 GLY 76 19.72 +/- 0.29 0.016% * 0.7369% (0.86 0.02 0.02) = 0.000% HE3 LYS+ 32 - QA GLY 87 13.05 +/- 0.80 0.214% * 0.0563% (0.07 0.02 0.02) = 0.000% HB3 ASP- 93 - QA GLY 87 12.12 +/- 0.82 0.341% * 0.0276% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA2 GLY 76 20.10 +/- 0.60 0.015% * 0.4810% (0.56 0.02 0.02) = 0.000% QB ASN 29 - QA GLY 87 16.52 +/- 0.62 0.050% * 0.0862% (0.10 0.02 0.02) = 0.000% HB3 HIS 80 - QA GLY 87 14.49 +/- 0.79 0.112% * 0.0339% (0.04 0.02 0.02) = 0.000% QB MET 102 - QA GLY 87 21.81 +/- 5.39 0.044% * 0.0603% (0.07 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 86 24.77 +/- 0.44 0.004% * 0.4705% (0.55 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 86 24.95 +/- 0.46 0.004% * 0.3801% (0.44 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 76 30.00 +/- 3.60 0.002% * 0.7096% (0.83 0.02 0.02) = 0.000% HB3 ASP- 93 - HA2 GLY 76 24.72 +/- 1.41 0.004% * 0.2362% (0.28 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 86 26.97 +/- 0.58 0.003% * 0.3091% (0.36 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 86 23.51 +/- 0.51 0.006% * 0.1029% (0.12 0.02 0.02) = 0.000% QB MET 102 - HA2 GLY 76 33.31 +/- 3.92 0.001% * 0.5153% (0.60 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 87 24.91 +/- 0.94 0.004% * 0.0643% (0.08 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 87 26.19 +/- 0.75 0.003% * 0.0796% (0.09 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 87 27.97 +/- 0.80 0.002% * 0.0523% (0.06 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 87 24.77 +/- 0.65 0.004% * 0.0174% (0.02 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 2541 (1.27, 3.33, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.712, support = 4.75, residual support = 40.1: T HG LEU 50 - QB TYR 77 2.17 +/- 0.15 95.503% * 97.8176% (0.71 4.75 40.09) = 99.984% kept HG13 ILE 79 - QB TYR 77 3.75 +/- 0.13 4.144% * 0.3417% (0.59 0.02 1.32) = 0.015% HB3 LYS+ 58 - QB TYR 77 5.98 +/- 0.19 0.228% * 0.0954% (0.16 0.02 18.81) = 0.000% HG LEU 31 - QB TYR 77 8.54 +/- 0.78 0.034% * 0.3565% (0.62 0.02 0.02) = 0.000% QG2 THR 10 - QB TYR 77 8.49 +/- 0.22 0.029% * 0.2082% (0.36 0.02 0.02) = 0.000% QG LYS+ 21 - QB TYR 77 8.43 +/- 0.23 0.030% * 0.1317% (0.23 0.02 0.02) = 0.000% HB3 LEU 31 - QB TYR 77 9.16 +/- 0.19 0.018% * 0.1913% (0.33 0.02 0.02) = 0.000% HB3 LEU 61 - QB TYR 77 9.48 +/- 0.21 0.015% * 0.1456% (0.25 0.02 0.02) = 0.000% QG LYS+ 99 - QB TYR 77 22.37 +/- 2.29 0.000% * 0.3417% (0.59 0.02 0.02) = 0.000% QB ALA 116 - QB TYR 77 44.91 +/-10.69 0.000% * 0.3702% (0.64 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2542 (0.81, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.303, support = 3.19, residual support = 30.8: T QD2 LEU 7 - QB TYR 77 2.10 +/- 0.17 99.468% * 95.5639% (0.30 3.19 30.84) = 99.995% kept QD2 LEU 61 - QB TYR 77 6.29 +/- 0.52 0.191% * 1.4520% (0.74 0.02 0.02) = 0.003% QG2 ILE 79 - QB TYR 77 5.88 +/- 0.07 0.229% * 0.4046% (0.21 0.02 1.32) = 0.001% QD2 LEU 28 - QB TYR 77 7.12 +/- 0.42 0.075% * 0.7083% (0.36 0.02 0.02) = 0.001% QG2 THR 10 - QB TYR 77 8.49 +/- 0.22 0.025% * 0.9100% (0.46 0.02 0.02) = 0.000% HG LEU 71 - QB TYR 77 9.93 +/- 0.14 0.010% * 0.5983% (0.30 0.02 0.02) = 0.000% QG2 VAL 84 - QB TYR 77 13.21 +/- 0.16 0.002% * 0.3629% (0.18 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.234, support = 0.939, residual support = 8.19: T QG2 VAL 73 - QB TYR 77 2.78 +/- 0.12 82.768% * 29.8752% (0.23 0.75 10.91) = 71.596% kept QD1 ILE 79 - QB TYR 77 3.69 +/- 0.14 15.665% * 62.5010% (0.25 1.42 1.32) = 28.349% kept QG2 ILE 48 - QB TYR 77 6.58 +/- 0.15 0.482% * 1.9726% (0.56 0.02 0.02) = 0.028% QD1 LEU 61 - QB TYR 77 6.17 +/- 0.43 0.783% * 0.7177% (0.21 0.02 0.02) = 0.016% QD2 LEU 35 - QB TYR 77 8.54 +/- 0.27 0.101% * 2.1560% (0.62 0.02 0.02) = 0.006% QG2 THR 10 - QB TYR 77 8.49 +/- 0.22 0.103% * 1.0166% (0.29 0.02 0.02) = 0.003% QD1 LEU 57 - QB TYR 77 9.44 +/- 0.38 0.058% * 0.8805% (0.25 0.02 0.02) = 0.001% QG2 VAL 4 - QB TYR 77 9.98 +/- 0.25 0.040% * 0.8805% (0.25 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.92, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: HA GLU- 60 - QB TYR 77 9.89 +/- 0.31 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.94 A violated in 20 structures by 4.94 A, eliminated. Peak unassigned. Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.92, residual support = 79.2: O QD TYR 77 - QB TYR 77 2.16 +/- 0.00 99.897% * 99.2979% (0.70 4.92 79.22) = 100.000% kept QD TYR 22 - QB TYR 77 6.81 +/- 0.22 0.103% * 0.4259% (0.74 0.02 0.02) = 0.000% HD22 ASN 88 - QB TYR 77 18.17 +/- 1.00 0.000% * 0.2762% (0.48 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2546 (7.60, 3.33, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.71, residual support = 79.2: O HN TYR 77 - QB TYR 77 1.93 +/- 0.03 99.635% * 99.1242% (0.73 5.71 79.22) = 99.999% kept HN ASP- 75 - QB TYR 77 4.94 +/- 0.14 0.362% * 0.3433% (0.72 0.02 8.54) = 0.001% HE21 GLN 56 - QB TYR 77 11.57 +/- 1.29 0.003% * 0.3141% (0.66 0.02 0.02) = 0.000% HD21 ASN 88 - QB TYR 77 18.12 +/- 0.65 0.000% * 0.1570% (0.33 0.02 0.02) = 0.000% HN PHE 16 - QB TYR 77 15.64 +/- 0.30 0.000% * 0.0613% (0.13 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2547 (8.80, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.64, support = 4.56, residual support = 37.4: HN ARG+ 78 - QB TYR 77 2.96 +/- 0.06 100.000% *100.0000% (0.64 4.56 37.39) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2548 (6.93, 4.44, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.906, support = 4.31, residual support = 79.2: QD TYR 77 - HA TYR 77 2.65 +/- 0.11 99.950% * 99.2003% (0.91 4.31 79.22) = 100.000% kept QD TYR 22 - HA TYR 77 9.50 +/- 0.22 0.049% * 0.4852% (0.96 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 77 20.82 +/- 1.10 0.000% * 0.3146% (0.62 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 5.29, residual support = 79.2: O HN TYR 77 - HA TYR 77 2.84 +/- 0.02 99.480% * 98.7745% (0.73 5.29 79.22) = 99.999% kept HN ASP- 75 - HA TYR 77 6.91 +/- 0.22 0.482% * 0.2768% (0.54 0.02 8.54) = 0.001% HE21 GLN 56 - HA TYR 77 11.13 +/- 1.33 0.036% * 0.2010% (0.39 0.02 0.02) = 0.000% HN PHE 16 - HA TYR 77 16.76 +/- 0.37 0.002% * 0.2965% (0.58 0.02 0.02) = 0.000% HD21 ASN 88 - HA TYR 77 20.75 +/- 0.73 0.001% * 0.4513% (0.88 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.80, 4.44, 57.08 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 4.49, residual support = 37.4: O HN ARG+ 78 - HA TYR 77 2.33 +/- 0.02 100.000% *100.0000% (0.83 4.49 37.39) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2551 (2.02, 5.70, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 5.53, residual support = 78.4: HB ILE 79 - HA ARG+ 78 4.31 +/- 0.03 93.370% * 96.9976% (0.96 5.53 78.43) = 99.983% kept QB MET 18 - HA ARG+ 78 7.82 +/- 0.28 2.678% * 0.3265% (0.90 0.02 0.02) = 0.010% HB ILE 9 - HA ARG+ 78 8.08 +/- 0.12 2.169% * 0.1722% (0.47 0.02 0.02) = 0.004% HG3 GLN 49 - HA ARG+ 78 10.18 +/- 0.48 0.569% * 0.1861% (0.51 0.02 0.02) = 0.001% HB2 GLU- 19 - HA ARG+ 78 9.55 +/- 0.44 0.828% * 0.0882% (0.24 0.02 0.02) = 0.001% HG3 GLU- 60 - HA ARG+ 78 13.67 +/- 0.64 0.097% * 0.3172% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 78 13.32 +/- 0.33 0.109% * 0.2288% (0.63 0.02 0.02) = 0.000% HG3 MET 46 - HA ARG+ 78 15.06 +/- 0.74 0.055% * 0.2568% (0.71 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 78 13.29 +/- 0.53 0.112% * 0.0619% (0.17 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 78 22.14 +/- 1.18 0.005% * 0.2568% (0.71 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 78 24.70 +/- 2.42 0.003% * 0.3506% (0.96 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 78 24.22 +/- 2.38 0.004% * 0.2832% (0.78 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 78 30.21 +/- 4.03 0.001% * 0.1327% (0.36 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 78 54.19 +/-13.78 0.000% * 0.3413% (0.94 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.82, 5.70, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.321, support = 4.22, residual support = 30.3: QD2 LEU 7 - HA ARG+ 78 4.08 +/- 0.14 75.914% * 27.7214% (0.30 3.11 6.82) = 67.060% kept QG2 ILE 79 - HA ARG+ 78 5.37 +/- 0.02 14.636% * 70.4299% (0.36 6.49 78.43) = 32.848% kept QG2 THR 10 - HA ARG+ 78 6.35 +/- 0.18 5.457% * 0.3666% (0.62 0.02 1.58) = 0.064% QD2 LEU 61 - HA ARG+ 78 8.90 +/- 0.82 0.852% * 0.5731% (0.96 0.02 0.02) = 0.016% QG2 ILE 9 - HA ARG+ 78 7.28 +/- 0.10 2.366% * 0.0892% (0.15 0.02 0.02) = 0.007% QD2 LEU 28 - HA ARG+ 78 9.18 +/- 0.31 0.593% * 0.2170% (0.36 0.02 0.02) = 0.004% HG LEU 71 - HA ARG+ 78 14.54 +/- 0.17 0.037% * 0.3042% (0.51 0.02 0.02) = 0.000% QG2 VAL 84 - HA ARG+ 78 13.73 +/- 0.17 0.053% * 0.1972% (0.33 0.02 0.02) = 0.000% QG2 VAL 39 - HA ARG+ 78 12.54 +/- 0.31 0.091% * 0.1013% (0.17 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2553 (1.75, 1.45, 28.28 ppm): 27 chemical-shift based assignments, quality = 0.856, support = 4.0, residual support = 68.7: O QB ARG+ 78 - HG2 ARG+ 78 2.39 +/- 0.13 99.156% * 94.3204% (0.86 4.00 68.72) = 99.999% kept QD1 LEU 71 - HG12 ILE 79 6.57 +/- 0.21 0.245% * 0.0806% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG13 ILE 9 8.90 +/- 0.68 0.041% * 0.3785% (0.69 0.02 0.02) = 0.000% QB ARG+ 78 - HG12 ILE 79 7.04 +/- 0.07 0.160% * 0.0873% (0.16 0.02 78.43) = 0.000% QB ARG+ 78 - HG13 ILE 9 9.21 +/- 0.31 0.034% * 0.3290% (0.60 0.02 0.02) = 0.000% HB2 LEU 37 - HG13 ILE 9 9.80 +/- 1.01 0.025% * 0.3661% (0.66 0.02 0.02) = 0.000% HG LEU 37 - HG13 ILE 9 7.93 +/- 1.07 0.112% * 0.0664% (0.12 0.02 0.02) = 0.000% HB3 LEU 71 - HG12 ILE 79 8.05 +/- 0.25 0.073% * 0.0997% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - HG2 ARG+ 78 12.02 +/- 0.44 0.007% * 0.4353% (0.79 0.02 0.02) = 0.000% QD1 LEU 71 - HG13 ILE 9 12.06 +/- 0.30 0.006% * 0.3037% (0.55 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 ARG+ 78 13.41 +/- 0.52 0.003% * 0.5389% (0.98 0.02 0.02) = 0.000% HB2 LEU 61 - HG12 ILE 79 7.64 +/- 0.31 0.098% * 0.0155% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG12 ILE 79 11.10 +/- 0.29 0.010% * 0.1004% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG2 ARG+ 78 16.14 +/- 0.40 0.001% * 0.5425% (0.99 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG13 ILE 9 12.33 +/- 1.16 0.007% * 0.0844% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 9 15.26 +/- 0.36 0.002% * 0.3760% (0.68 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 ARG+ 78 12.15 +/- 0.79 0.006% * 0.0839% (0.15 0.02 0.02) = 0.000% HB2 LEU 37 - HG2 ARG+ 78 17.48 +/- 0.59 0.001% * 0.5247% (0.95 0.02 0.02) = 0.000% HB2 LEU 37 - HG12 ILE 79 14.68 +/- 0.62 0.002% * 0.0971% (0.18 0.02 0.02) = 0.000% HB2 LEU 61 - HG13 ILE 9 13.80 +/- 0.49 0.003% * 0.0585% (0.11 0.02 0.02) = 0.000% HG LEU 37 - HG2 ARG+ 78 15.82 +/- 1.14 0.001% * 0.0952% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG12 ILE 79 13.48 +/- 0.51 0.003% * 0.0224% (0.04 0.02 0.02) = 0.000% HG LEU 37 - HG12 ILE 79 13.13 +/- 0.73 0.004% * 0.0176% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG2 ARG+ 78 18.65 +/- 0.70 0.000% * 0.1210% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HG13 ILE 9 33.22 +/- 9.83 0.000% * 0.3168% (0.58 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 ARG+ 78 39.17 +/- 9.36 0.000% * 0.4541% (0.82 0.02 0.02) = 0.000% QB LYS+ 109 - HG12 ILE 79 35.88 +/- 8.06 0.000% * 0.0840% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2554 (2.02, 1.45, 28.28 ppm): 42 chemical-shift based assignments, quality = 0.406, support = 4.83, residual support = 146.8: O T HB ILE 9 - HG13 ILE 9 2.61 +/- 0.11 38.734% * 53.8341% (0.53 4.51 107.06) = 63.295% kept O T HB ILE 79 - HG12 ILE 79 2.50 +/- 0.01 49.916% * 20.7419% (0.15 6.00 246.04) = 31.427% kept QB MET 18 - HG13 ILE 9 3.38 +/- 0.34 9.660% * 17.9483% (0.47 1.67 33.04) = 5.263% kept T HB ILE 79 - HG2 ARG+ 78 5.22 +/- 0.39 0.665% * 0.3739% (0.82 0.02 78.43) = 0.008% T HB ILE 79 - HG13 ILE 9 5.76 +/- 0.19 0.348% * 0.2609% (0.58 0.02 9.44) = 0.003% HB3 LYS+ 34 - HG13 ILE 9 6.37 +/- 0.56 0.224% * 0.2801% (0.62 0.02 0.02) = 0.002% QB MET 18 - HG2 ARG+ 78 7.32 +/- 0.63 0.096% * 0.3075% (0.68 0.02 0.02) = 0.001% T HB ILE 9 - HG2 ARG+ 78 7.56 +/- 0.60 0.073% * 0.3421% (0.75 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 9 7.59 +/- 0.59 0.069% * 0.1520% (0.34 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 9.00 +/- 0.90 0.031% * 0.1245% (0.27 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.57 +/- 0.62 0.010% * 0.2954% (0.65 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 ARG+ 78 10.76 +/- 1.06 0.010% * 0.2179% (0.48 0.02 0.02) = 0.000% T HB ILE 9 - HG12 ILE 79 8.66 +/- 0.24 0.030% * 0.0633% (0.14 0.02 9.44) = 0.000% QB MET 18 - HG12 ILE 79 8.97 +/- 0.24 0.024% * 0.0569% (0.13 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 12.92 +/- 1.15 0.003% * 0.4476% (0.99 0.02 0.02) = 0.000% HB3 MET 26 - HG12 ILE 79 8.34 +/- 0.58 0.040% * 0.0311% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 9.60 +/- 0.32 0.016% * 0.0743% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HG12 ILE 79 10.58 +/- 0.75 0.010% * 0.0828% (0.18 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 13.98 +/- 0.58 0.002% * 0.4234% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 14.00 +/- 0.62 0.002% * 0.4015% (0.89 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 11.62 +/- 0.98 0.006% * 0.0784% (0.17 0.02 0.02) = 0.000% HB3 MET 26 - HG13 ILE 9 11.98 +/- 0.27 0.004% * 0.1172% (0.26 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 9.46 +/- 0.21 0.017% * 0.0230% (0.05 0.02 3.93) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.31 +/- 0.73 0.001% * 0.3123% (0.69 0.02 0.02) = 0.000% HB2 GLU- 19 - HG12 ILE 79 11.47 +/- 0.46 0.006% * 0.0403% (0.09 0.02 0.02) = 0.000% HB3 MET 26 - HG2 ARG+ 78 15.18 +/- 0.73 0.001% * 0.1680% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 14.06 +/- 0.27 0.002% * 0.0868% (0.19 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 21.44 +/- 2.88 0.000% * 0.2609% (0.58 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 20.37 +/- 1.62 0.000% * 0.1400% (0.31 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 22.01 +/- 2.89 0.000% * 0.1643% (0.36 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 24.79 +/- 2.43 0.000% * 0.3739% (0.82 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 22.38 +/- 1.24 0.000% * 0.2007% (0.44 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 17.23 +/- 1.24 0.001% * 0.0371% (0.08 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 18.80 +/- 2.47 0.000% * 0.0436% (0.10 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 24.35 +/- 2.35 0.000% * 0.2355% (0.52 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 19.95 +/- 2.32 0.000% * 0.0692% (0.15 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 9 25.45 +/- 4.55 0.000% * 0.2020% (0.45 0.02 0.02) = 0.000% QG MET 102 - HG2 ARG+ 78 30.25 +/- 4.13 0.000% * 0.2896% (0.64 0.02 0.02) = 0.000% QG MET 102 - HG12 ILE 79 25.76 +/- 3.68 0.000% * 0.0536% (0.12 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 48.36 +/-13.44 0.000% * 0.2387% (0.53 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 54.38 +/-13.69 0.000% * 0.3421% (0.75 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 51.57 +/-12.04 0.000% * 0.0633% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2555 (2.75, 1.45, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.313, support = 0.0178, residual support = 0.0178: HB2 TYR 5 - HG12 ILE 79 6.69 +/- 0.31 67.383% * 3.4320% (0.14 0.02 0.02) = 47.290% kept HB2 TYR 5 - HG2 ARG+ 78 10.88 +/- 0.47 3.749% * 18.5483% (0.75 0.02 0.02) = 14.220% kept HG2 GLU- 36 - HG13 ILE 9 10.72 +/- 0.68 4.410% * 15.1860% (0.62 0.02 0.02) = 13.695% kept HB2 TYR 5 - HG13 ILE 9 11.37 +/- 0.32 2.826% * 12.9407% (0.53 0.02 0.02) = 7.478% kept HB2 ASP- 6 - HG2 ARG+ 78 10.48 +/- 0.79 5.206% * 6.0519% (0.25 0.02 0.02) = 6.443% kept HB2 ASP- 6 - HG13 ILE 9 10.26 +/- 0.51 5.435% * 4.2223% (0.17 0.02 0.02) = 4.693% QB ASN 88 - HG2 ARG+ 78 13.01 +/- 0.82 1.328% * 6.7481% (0.27 0.02 0.02) = 1.833% HB2 ASP- 6 - HG12 ILE 79 9.77 +/- 0.19 7.016% * 1.1198% (0.05 0.02 0.02) = 1.607% HG2 GLU- 36 - HG2 ARG+ 78 17.25 +/- 0.38 0.231% * 21.7666% (0.89 0.02 0.02) = 1.030% QB ASN 88 - HG13 ILE 9 13.74 +/- 0.37 0.926% * 4.7080% (0.19 0.02 0.02) = 0.891% HG2 GLU- 36 - HG12 ILE 79 14.13 +/- 0.29 0.776% * 4.0275% (0.16 0.02 0.02) = 0.639% QB ASN 88 - HG12 ILE 79 14.32 +/- 0.49 0.713% * 1.2486% (0.05 0.02 0.02) = 0.182% Distance limit 4.93 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 2556 (3.10, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 0.019, residual support = 0.019: HA VAL 73 - HG12 ILE 79 6.30 +/- 0.26 90.374% * 7.9957% (0.14 0.02 0.02) = 70.363% kept HA VAL 73 - HG2 ARG+ 78 10.01 +/- 0.37 5.830% * 43.2124% (0.75 0.02 0.02) = 24.529% kept HA VAL 73 - HG13 ILE 9 13.40 +/- 0.27 0.990% * 30.1483% (0.53 0.02 0.02) = 2.905% HB2 ASN 12 - HG2 ARG+ 78 12.37 +/- 0.54 1.695% * 9.9026% (0.17 0.02 0.02) = 1.634% HB2 ASN 12 - HG13 ILE 9 14.09 +/- 0.24 0.750% * 6.9088% (0.12 0.02 0.02) = 0.504% HB2 ASN 12 - HG12 ILE 79 15.92 +/- 0.25 0.363% * 1.8323% (0.03 0.02 0.02) = 0.065% Distance limit 4.87 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 2557 (0.82, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.611, support = 3.94, residual support = 66.1: QG2 ILE 79 - HG3 ARG+ 78 5.30 +/- 0.37 13.436% * 87.3102% (0.64 4.58 78.43) = 84.066% kept QG2 THR 10 - HG3 ARG+ 78 4.00 +/- 0.28 66.308% * 1.8259% (0.65 0.09 1.58) = 8.676% kept QD1 ILE 9 - HG3 ARG+ 78 5.59 +/- 0.62 11.398% * 8.7556% (0.25 1.19 0.02) = 7.151% kept QG2 ILE 9 - HG3 ARG+ 78 6.56 +/- 0.49 3.774% * 0.2010% (0.34 0.02 0.02) = 0.054% QD2 LEU 61 - HG3 ARG+ 78 9.04 +/- 0.97 0.643% * 0.4921% (0.82 0.02 0.02) = 0.023% QD2 LEU 7 - HG3 ARG+ 78 6.51 +/- 0.36 3.830% * 0.0797% (0.13 0.02 6.82) = 0.022% QD2 LEU 28 - HG3 ARG+ 78 9.66 +/- 0.32 0.338% * 0.1032% (0.17 0.02 0.02) = 0.002% QG2 VAL 39 - HG3 ARG+ 78 11.02 +/- 0.33 0.152% * 0.2211% (0.37 0.02 0.02) = 0.002% QG2 VAL 84 - HG3 ARG+ 78 12.33 +/- 0.33 0.078% * 0.3574% (0.60 0.02 0.02) = 0.002% HG LEU 71 - HG3 ARG+ 78 15.89 +/- 0.50 0.017% * 0.4718% (0.79 0.02 0.02) = 0.001% QG1 VAL 84 - HG3 ARG+ 78 14.81 +/- 0.36 0.026% * 0.1819% (0.30 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2558 (1.44, 1.13, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.885, support = 3.55, residual support = 68.7: O HG2 ARG+ 78 - HG3 ARG+ 78 1.75 +/- 0.00 99.950% * 97.7094% (0.89 3.55 68.72) = 100.000% kept HG13 ILE 9 - HG3 ARG+ 78 8.62 +/- 0.71 0.008% * 0.5921% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 78 8.87 +/- 0.81 0.007% * 0.6121% (0.99 0.02 0.02) = 0.000% HG12 ILE 79 - HG3 ARG+ 78 7.08 +/- 0.45 0.025% * 0.1366% (0.22 0.02 78.43) = 0.000% HG2 LYS+ 58 - HG3 ARG+ 78 9.09 +/- 1.24 0.008% * 0.3228% (0.52 0.02 0.02) = 0.000% T QB ALA 13 - HG3 ARG+ 78 11.31 +/- 0.23 0.001% * 0.3969% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 ARG+ 78 17.79 +/- 0.48 0.000% * 0.2302% (0.37 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2559 (1.77, 1.13, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.443, support = 3.7, residual support = 68.7: O QB ARG+ 78 - HG3 ARG+ 78 2.39 +/- 0.13 99.972% * 94.4739% (0.44 3.70 68.72) = 100.000% kept HB2 LEU 61 - HG3 ARG+ 78 11.96 +/- 0.68 0.007% * 1.1301% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 ARG+ 78 12.16 +/- 0.89 0.007% * 1.0225% (0.89 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 ARG+ 78 11.93 +/- 0.40 0.007% * 0.5999% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 ARG+ 78 13.27 +/- 0.56 0.004% * 0.2843% (0.25 0.02 0.02) = 0.000% QB GLU- 3 - HG3 ARG+ 78 17.76 +/- 0.41 0.001% * 0.6915% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG3 ARG+ 78 16.15 +/- 0.73 0.001% * 0.2538% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 ARG+ 78 20.12 +/- 0.47 0.000% * 0.9890% (0.86 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 ARG+ 78 39.20 +/- 9.40 0.000% * 0.5550% (0.48 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2560 (2.74, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 0.0191, residual support = 0.0191: HB2 TYR 5 - HG3 ARG+ 78 10.95 +/- 0.47 93.692% * 59.8688% (0.95 0.02 0.02) = 95.682% kept HG2 GLU- 36 - HG3 ARG+ 78 17.19 +/- 0.44 6.308% * 40.1312% (0.64 0.02 0.02) = 4.318% Distance limit 4.83 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 0.02, residual support = 0.02: HA VAL 73 - HG3 ARG+ 78 9.93 +/- 0.45 68.929% * 84.6403% (0.95 0.02 0.02) = 92.438% kept HB2 PHE 16 - HG3 ARG+ 78 11.49 +/- 0.80 31.071% * 15.3597% (0.17 0.02 0.02) = 7.562% kept Distance limit 4.85 A violated in 20 structures by 4.45 A, eliminated. Peak unassigned. Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 2.76, residual support = 8.47: HN GLU- 8 - HA ARG+ 78 2.05 +/- 0.13 99.998% * 96.8332% (0.87 2.76 8.47) = 100.000% kept HN LEU 71 - HA ARG+ 78 13.95 +/- 0.14 0.001% * 0.4122% (0.51 0.02 0.02) = 0.000% HN GLY 25 - HA ARG+ 78 15.34 +/- 0.22 0.001% * 0.4436% (0.55 0.02 0.02) = 0.000% HN THR 2 - HA ARG+ 78 19.82 +/- 0.33 0.000% * 0.7561% (0.94 0.02 0.02) = 0.000% HN THR 106 - HA ARG+ 78 38.72 +/- 7.26 0.000% * 0.5987% (0.74 0.02 0.02) = 0.000% HN TYR 100 - HA ARG+ 78 28.67 +/- 2.61 0.000% * 0.1744% (0.22 0.02 0.02) = 0.000% HN LYS+ 119 - HA ARG+ 78 64.74 +/-17.20 0.000% * 0.7817% (0.97 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 7.22, residual support = 78.4: O HN ILE 79 - HA ARG+ 78 2.24 +/- 0.01 100.000% *100.0000% (0.78 7.22 78.43) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2564 (8.80, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.812, support = 5.98, residual support = 68.7: O HN ARG+ 78 - HA ARG+ 78 2.90 +/- 0.00 100.000% *100.0000% (0.81 5.98 68.72) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2565 (8.79, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 5.11, residual support = 68.7: O HN ARG+ 78 - QB ARG+ 78 2.27 +/- 0.05 100.000% * 99.9262% (0.56 5.11 68.72) = 100.000% kept HN ARG+ 78 - HB3 LYS+ 66 18.03 +/- 0.15 0.000% * 0.0738% (0.11 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2566 (9.18, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 6.13, residual support = 78.4: HN ILE 79 - QB ARG+ 78 3.79 +/- 0.05 99.991% * 99.9385% (0.79 6.13 78.43) = 100.000% kept HN ILE 79 - HB3 LYS+ 66 17.88 +/- 0.19 0.009% * 0.0615% (0.15 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2567 (7.38, 1.45, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.254, support = 0.018, residual support = 0.018: QE PHE 16 - HG13 ILE 9 7.73 +/- 0.31 70.333% * 8.9631% (0.26 0.02 0.02) = 69.186% kept QE PHE 16 - HG2 ARG+ 78 10.99 +/- 0.57 8.918% * 12.8470% (0.37 0.02 0.02) = 12.574% kept HD22 ASN 12 - HG2 ARG+ 78 12.04 +/- 1.37 6.555% * 11.6763% (0.34 0.02 0.02) = 8.400% kept HD22 ASN 12 - HG13 ILE 9 12.32 +/- 0.44 4.403% * 8.1463% (0.23 0.02 0.02) = 3.937% HN LYS+ 66 - HG12 ILE 79 12.18 +/- 0.22 4.635% * 5.2904% (0.15 0.02 0.02) = 2.691% HN LYS+ 66 - HG2 ARG+ 78 18.67 +/- 0.48 0.359% * 28.5916% (0.82 0.02 0.02) = 1.127% HN LYS+ 66 - HG13 ILE 9 17.96 +/- 0.39 0.458% * 19.9477% (0.58 0.02 0.02) = 1.003% QE PHE 16 - HG12 ILE 79 13.78 +/- 0.36 2.209% * 2.3771% (0.07 0.02 0.02) = 0.576% HD22 ASN 12 - HG12 ILE 79 13.99 +/- 0.85 2.129% * 2.1605% (0.06 0.02 0.02) = 0.505% Distance limit 5.50 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 6.07, residual support = 74.8: HN ILE 79 - HG2 ARG+ 78 3.23 +/- 0.43 81.076% * 81.6876% (0.79 6.37 78.43) = 95.341% kept HN ILE 79 - HG12 ILE 79 4.25 +/- 0.04 17.838% * 18.1334% (0.15 7.64 246.04) = 4.656% HN ILE 79 - HG13 ILE 9 6.78 +/- 0.22 1.086% * 0.1789% (0.55 0.02 9.44) = 0.003% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.803, support = 3.7, residual support = 27.7: HN THR 10 - HG13 ILE 9 5.49 +/- 0.13 24.492% * 77.8785% (0.68 5.71 48.00) = 56.345% kept HN THR 10 - HG2 ARG+ 78 4.60 +/- 0.31 67.638% * 21.8402% (0.97 1.12 1.58) = 43.637% kept HN THR 10 - HG12 ILE 79 7.12 +/- 0.23 5.135% * 0.0724% (0.18 0.02 18.16) = 0.011% HN LYS+ 58 - HG2 ARG+ 78 8.59 +/- 0.86 2.047% * 0.1109% (0.27 0.02 0.02) = 0.007% HN LYS+ 58 - HG12 ILE 79 10.02 +/- 0.22 0.641% * 0.0205% (0.05 0.02 0.02) = 0.000% HN LYS+ 58 - HG13 ILE 9 15.51 +/- 0.29 0.047% * 0.0774% (0.19 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 0.0188, residual support = 0.0188: QE PHE 16 - HG3 ARG+ 78 11.09 +/- 0.80 49.202% * 31.3694% (0.60 0.02 0.02) = 55.672% kept HD22 ASN 12 - HG3 ARG+ 78 11.84 +/- 1.36 36.370% * 29.2812% (0.56 0.02 0.02) = 38.413% kept HN VAL 38 - HG3 ARG+ 78 13.85 +/- 0.60 12.338% * 7.9800% (0.15 0.02 0.02) = 3.551% HN LYS+ 66 - HG3 ARG+ 78 18.55 +/- 0.41 2.090% * 31.3694% (0.60 0.02 0.02) = 2.364% Distance limit 5.50 A violated in 20 structures by 4.43 A, eliminated. Peak unassigned. Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 6.14, residual support = 78.4: HN ILE 79 - HG3 ARG+ 78 3.22 +/- 0.59 100.000% *100.0000% (0.97 6.14 78.43) = 100.000% kept Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.09, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 2.46, residual support = 11.7: QB ALA 81 - QG2 ILE 79 2.94 +/- 0.11 10.883% * 80.6854% (0.36 3.74 19.80) = 51.982% kept QG2 THR 11 - QG2 ILE 9 2.13 +/- 0.10 72.438% * 10.2140% (0.14 1.19 3.27) = 43.800% kept QB ALA 81 - QG2 ILE 9 2.82 +/- 0.20 14.842% * 4.7413% (0.07 1.12 3.40) = 4.166% T QG2 THR 10 - QG2 ILE 79 5.49 +/- 0.30 0.263% * 1.0776% (0.89 0.02 18.16) = 0.017% QG2 THR 11 - QG2 ILE 79 5.27 +/- 0.14 0.320% * 0.8795% (0.72 0.02 0.02) = 0.017% HG3 LYS+ 20 - QG2 ILE 9 4.67 +/- 0.11 0.679% * 0.1455% (0.12 0.02 25.75) = 0.006% HG3 LYS+ 32 - QG2 ILE 79 7.04 +/- 0.95 0.084% * 1.0887% (0.89 0.02 0.25) = 0.005% T QG2 THR 10 - QG2 ILE 9 5.03 +/- 0.08 0.420% * 0.2107% (0.17 0.02 48.00) = 0.005% HG3 LYS+ 20 - QG2 ILE 79 7.01 +/- 0.24 0.059% * 0.7445% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 32 - QG2 ILE 9 9.14 +/- 0.49 0.012% * 0.2128% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.08, 2.02, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.614, support = 2.63, residual support = 18.5: QB ALA 81 - HB ILE 79 5.22 +/- 0.15 9.264% * 31.4790% (0.86 2.50 19.80) = 50.141% kept T QG2 THR 11 - HB ILE 9 4.00 +/- 0.15 45.944% * 2.9486% (0.11 1.91 3.27) = 23.292% kept T QG2 THR 10 - HB ILE 79 6.75 +/- 0.33 2.041% * 34.2278% (0.95 2.47 18.16) = 12.010% kept T QG2 THR 10 - HB ILE 9 6.52 +/- 0.06 2.410% * 28.4621% (0.36 5.36 48.00) = 11.795% kept QB ALA 81 - HB ILE 9 5.53 +/- 0.23 6.670% * 2.2538% (0.33 0.47 3.40) = 2.585% T HG3 LYS+ 20 - HB ILE 9 4.33 +/- 0.18 29.056% * 0.0220% (0.08 0.02 25.75) = 0.110% HB3 LEU 50 - HB ILE 79 6.86 +/- 0.29 1.814% * 0.0989% (0.34 0.02 8.00) = 0.031% T QG2 THR 11 - HB ILE 79 7.10 +/- 0.18 1.456% * 0.0806% (0.28 0.02 0.02) = 0.020% T HG3 LYS+ 20 - HB ILE 79 7.70 +/- 0.25 0.905% * 0.0574% (0.20 0.02 0.02) = 0.009% HG3 LYS+ 32 - HB ILE 79 10.59 +/- 1.09 0.169% * 0.1411% (0.48 0.02 0.25) = 0.004% QD2 LEU 71 - HB ILE 79 10.08 +/- 0.19 0.177% * 0.0989% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 32 - HB ILE 9 13.03 +/- 0.57 0.039% * 0.0541% (0.19 0.02 0.02) = 0.000% HB3 LEU 50 - HB ILE 9 13.04 +/- 0.26 0.038% * 0.0379% (0.13 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 9 15.04 +/- 0.25 0.016% * 0.0379% (0.13 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.47, 0.83, 59.02 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 6.09, residual support = 237.6: O T HG12 ILE 79 - QG2 ILE 79 2.25 +/- 0.04 44.373% * 94.0687% (0.94 6.20 246.04) = 93.911% kept O T HG13 ILE 9 - QG2 ILE 9 2.20 +/- 0.32 54.695% * 4.9460% (0.07 4.43 107.06) = 6.086% kept T HG13 ILE 9 - QG2 ILE 79 4.81 +/- 0.34 0.470% * 0.1141% (0.36 0.02 9.44) = 0.001% T HG2 ARG+ 78 - QG2 ILE 79 5.38 +/- 0.31 0.258% * 0.1480% (0.46 0.02 78.43) = 0.001% T HB3 LYS+ 58 - QG2 ILE 79 7.97 +/- 0.17 0.022% * 0.2996% (0.93 0.02 0.02) = 0.000% T HG12 ILE 79 - QG2 ILE 9 6.67 +/- 0.16 0.065% * 0.0593% (0.18 0.02 9.44) = 0.000% T HG2 ARG+ 78 - QG2 ILE 9 6.55 +/- 0.33 0.080% * 0.0289% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 79 9.57 +/- 0.21 0.008% * 0.1845% (0.57 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 79 8.97 +/- 0.26 0.012% * 0.0469% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.87 +/- 0.21 0.007% * 0.0361% (0.11 0.02 0.65) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.19 +/- 0.26 0.002% * 0.0586% (0.18 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 9 9.08 +/- 0.38 0.011% * 0.0092% (0.03 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2575 (2.02, 0.83, 59.02 ppm): 28 chemical-shift based assignments, quality = 0.797, support = 6.55, residual support = 231.1: O T HB ILE 79 - QG2 ILE 79 2.11 +/- 0.01 45.914% * 82.9301% (0.87 6.79 246.04) = 90.079% kept O T HB ILE 9 - QG2 ILE 9 2.11 +/- 0.01 46.207% * 8.0971% (0.12 4.84 107.06) = 8.851% kept T QB MET 18 - QG2 ILE 9 2.89 +/- 0.14 7.208% * 6.2641% (0.15 3.03 33.04) = 1.068% T HB ILE 9 - QG2 ILE 79 5.60 +/- 0.21 0.135% * 0.1711% (0.61 0.02 9.44) = 0.001% T QB MET 18 - QG2 ILE 79 6.23 +/- 0.19 0.071% * 0.2117% (0.76 0.02 0.02) = 0.000% T HB ILE 79 - QG2 ILE 9 5.07 +/- 0.13 0.241% * 0.0477% (0.17 0.02 9.44) = 0.000% HG3 MET 46 - QG2 ILE 79 7.67 +/- 0.71 0.027% * 0.2294% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 ILE 79 7.41 +/- 0.23 0.025% * 0.2117% (0.76 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 79 7.97 +/- 0.60 0.018% * 0.2592% (0.93 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 79 7.02 +/- 0.14 0.034% * 0.0992% (0.36 0.02 3.93) = 0.000% HB3 LYS+ 34 - QG2 ILE 9 6.55 +/- 0.36 0.056% * 0.0414% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 9 7.45 +/- 0.20 0.024% * 0.0448% (0.16 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 79 8.38 +/- 0.48 0.012% * 0.0735% (0.26 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 79 9.66 +/- 0.33 0.005% * 0.0992% (0.36 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 8.07 +/- 0.17 0.015% * 0.0194% (0.07 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 9 11.68 +/- 0.59 0.002% * 0.0507% (0.18 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 14.26 +/- 1.11 0.001% * 0.1497% (0.54 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 15.39 +/- 2.05 0.000% * 0.1711% (0.61 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 16.22 +/- 1.98 0.000% * 0.2441% (0.87 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 10.49 +/- 0.21 0.003% * 0.0194% (0.07 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 9 11.45 +/- 0.30 0.002% * 0.0144% (0.05 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 20.86 +/- 3.26 0.000% * 0.1391% (0.50 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 17.73 +/- 2.31 0.000% * 0.0477% (0.17 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 16.86 +/- 1.35 0.000% * 0.0293% (0.10 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 18.12 +/- 2.16 0.000% * 0.0334% (0.12 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 21.17 +/- 3.90 0.000% * 0.0272% (0.10 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 42.42 +/- 9.88 0.000% * 0.2294% (0.82 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 40.73 +/-10.94 0.000% * 0.0448% (0.16 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2576 (1.82, 0.83, 59.02 ppm): 16 chemical-shift based assignments, quality = 0.174, support = 1.93, residual support = 3.09: HG LEU 35 - QG2 ILE 9 3.40 +/- 0.68 28.919% * 38.8581% (0.18 1.83 3.26) = 52.408% kept HB2 LEU 35 - QG2 ILE 9 4.01 +/- 0.70 18.664% * 48.8315% (0.18 2.29 3.26) = 42.505% kept HG LEU 35 - QG2 ILE 79 3.10 +/- 0.58 44.384% * 2.1774% (0.94 0.02 0.02) = 4.507% HB2 LEU 35 - QG2 ILE 79 4.39 +/- 0.19 4.567% * 2.1774% (0.94 0.02 0.02) = 0.464% QB LYS+ 32 - QG2 ILE 79 5.33 +/- 0.28 1.524% * 0.4348% (0.19 0.02 0.25) = 0.031% HG2 LYS+ 32 - QG2 ILE 79 6.91 +/- 0.35 0.357% * 1.8350% (0.79 0.02 0.25) = 0.031% T HB2 LEU 50 - QG2 ILE 79 6.79 +/- 0.17 0.336% * 1.5952% (0.69 0.02 8.00) = 0.025% T HB3 MET 46 - QG2 ILE 79 7.54 +/- 0.53 0.219% * 1.9702% (0.85 0.02 0.02) = 0.020% T HB VAL 82 - QG2 ILE 79 7.61 +/- 0.26 0.170% * 0.4348% (0.19 0.02 0.02) = 0.003% T HB3 MET 46 - QG2 ILE 9 8.24 +/- 0.41 0.116% * 0.3852% (0.17 0.02 0.02) = 0.002% QB LYS+ 32 - QG2 ILE 9 6.99 +/- 0.30 0.291% * 0.0850% (0.04 0.02 0.02) = 0.001% T HB VAL 82 - QG2 ILE 9 7.07 +/- 0.76 0.269% * 0.0850% (0.04 0.02 0.02) = 0.001% HG2 LYS+ 32 - QG2 ILE 9 9.15 +/- 0.30 0.059% * 0.3587% (0.15 0.02 0.02) = 0.001% HG3 PRO 17 - QG2 ILE 79 10.67 +/- 0.46 0.024% * 0.3847% (0.17 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 ILE 9 8.70 +/- 0.35 0.084% * 0.0752% (0.03 0.02 0.14) = 0.000% T HB2 LEU 50 - QG2 ILE 9 11.20 +/- 0.23 0.017% * 0.3119% (0.13 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2577 (4.85, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.93, support = 6.79, residual support = 243.9: O T HA ILE 79 - QG2 ILE 79 2.62 +/- 0.03 90.455% * 90.6673% (0.94 6.85 246.04) = 99.141% kept HA THR 10 - QG2 ILE 9 3.91 +/- 0.12 8.411% * 8.4309% (0.17 3.60 48.00) = 0.857% HA THR 10 - QG2 ILE 79 6.38 +/- 0.19 0.444% * 0.2396% (0.85 0.02 18.16) = 0.001% T HA ILE 79 - QG2 ILE 9 6.45 +/- 0.12 0.415% * 0.0518% (0.18 0.02 9.44) = 0.000% HA ASP- 83 - QG2 ILE 79 9.50 +/- 0.11 0.040% * 0.1513% (0.54 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 79 9.79 +/- 0.26 0.034% * 0.1198% (0.42 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 9 7.84 +/- 0.12 0.128% * 0.0234% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - QG2 ILE 9 8.74 +/- 0.23 0.067% * 0.0296% (0.10 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 79 13.78 +/- 0.19 0.004% * 0.2396% (0.85 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 9 15.81 +/- 0.29 0.002% * 0.0468% (0.17 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2578 (5.22, 0.83, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.694, support = 1.88, residual support = 15.6: T HA ALA 81 - QG2 ILE 79 4.17 +/- 0.03 58.008% * 44.4816% (0.57 2.11 19.80) = 64.688% kept HA LEU 50 - QG2 ILE 79 4.76 +/- 0.15 26.245% * 52.0343% (0.94 1.50 8.00) = 34.237% kept T HA ALA 81 - QG2 ILE 9 5.32 +/- 0.24 13.774% * 3.0919% (0.11 0.75 3.40) = 1.068% T HA TYR 22 - QG2 ILE 79 8.23 +/- 0.18 0.989% * 0.2146% (0.29 0.02 0.38) = 0.005% T HA LEU 50 - QG2 ILE 9 8.81 +/- 0.23 0.657% * 0.1356% (0.18 0.02 0.02) = 0.002% T HA TYR 22 - QG2 ILE 9 9.89 +/- 0.09 0.327% * 0.0420% (0.06 0.02 7.45) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2579 (5.52, 0.83, 59.02 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 4.28, residual support = 83.0: O T HA ILE 9 - QG2 ILE 9 2.28 +/- 0.04 88.936% * 27.5190% (0.15 4.86 107.06) = 75.320% kept T HA ILE 9 - QG2 ILE 79 3.27 +/- 0.20 11.064% * 72.4810% (0.79 2.50 9.44) = 24.680% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2582 (4.85, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 6.71, residual support = 246.0: O T HA ILE 79 - HB ILE 79 2.98 +/- 0.01 94.122% * 98.4959% (0.93 6.71 246.04) = 99.990% kept HA THR 10 - HB ILE 9 4.82 +/- 0.06 5.262% * 0.1588% (0.50 0.02 48.00) = 0.009% HA THR 10 - HB ILE 79 7.64 +/- 0.24 0.340% * 0.2656% (0.84 0.02 18.16) = 0.001% T HA ILE 79 - HB ILE 9 8.49 +/- 0.12 0.177% * 0.1755% (0.56 0.02 9.44) = 0.000% HA ASN 12 - HB ILE 9 10.51 +/- 0.13 0.049% * 0.0794% (0.25 0.02 0.02) = 0.000% T HA ASN 12 - HB ILE 79 12.63 +/- 0.30 0.016% * 0.1328% (0.42 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 79 13.56 +/- 0.15 0.011% * 0.1676% (0.53 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 79 14.90 +/- 0.34 0.006% * 0.2656% (0.84 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 9 12.83 +/- 0.31 0.015% * 0.1002% (0.32 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 9 18.12 +/- 0.44 0.002% * 0.1588% (0.50 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2583 (2.03, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.822, support = 5.72, residual support = 234.5: O T HB ILE 79 - HG12 ILE 79 2.50 +/- 0.01 49.976% * 86.2130% (0.86 6.00 246.04) = 95.313% kept O T HB ILE 9 - HG13 ILE 9 2.61 +/- 0.11 38.782% * 3.7456% (0.05 4.51 107.06) = 3.213% QB MET 18 - HG13 ILE 9 3.38 +/- 0.34 9.672% * 6.8814% (0.25 1.67 33.04) = 1.472% T HB ILE 79 - HG13 ILE 9 5.76 +/- 0.19 0.348% * 0.0753% (0.23 0.02 9.44) = 0.001% T HB ILE 79 - HG2 ARG+ 78 5.22 +/- 0.39 0.666% * 0.0275% (0.08 0.02 78.43) = 0.000% QB MET 18 - HG12 ILE 79 8.97 +/- 0.24 0.024% * 0.3143% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 9 6.37 +/- 0.56 0.224% * 0.0259% (0.08 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 9.46 +/- 0.21 0.017% * 0.2781% (0.83 0.02 3.93) = 0.000% QB MET 18 - HG2 ARG+ 78 7.32 +/- 0.63 0.096% * 0.0301% (0.09 0.02 0.02) = 0.000% T HB ILE 9 - HG12 ILE 79 8.66 +/- 0.24 0.030% * 0.0635% (0.19 0.02 9.44) = 0.000% HG3 GLU- 60 - HG12 ILE 79 10.58 +/- 0.75 0.010% * 0.1815% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 9.60 +/- 0.32 0.016% * 0.0990% (0.30 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 9.00 +/- 0.90 0.031% * 0.0266% (0.08 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 11.62 +/- 0.98 0.006% * 0.1203% (0.36 0.02 0.02) = 0.000% T HB ILE 9 - HG2 ARG+ 78 7.56 +/- 0.60 0.073% * 0.0061% (0.02 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.57 +/- 0.62 0.010% * 0.0315% (0.09 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 17.23 +/- 1.24 0.001% * 0.3143% (0.94 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 18.80 +/- 2.47 0.000% * 0.3199% (0.96 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 14.06 +/- 0.27 0.002% * 0.0728% (0.22 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 19.95 +/- 2.32 0.000% * 0.2876% (0.86 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 12.92 +/- 1.15 0.003% * 0.0174% (0.05 0.02 0.02) = 0.000% HB2 GLN 56 - HG12 ILE 79 14.91 +/- 0.39 0.001% * 0.0434% (0.13 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.31 +/- 0.73 0.001% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 ARG+ 78 11.73 +/- 0.62 0.005% * 0.0041% (0.01 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 13.98 +/- 0.58 0.002% * 0.0115% (0.03 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 20.37 +/- 1.62 0.000% * 0.0822% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 14.00 +/- 0.62 0.002% * 0.0095% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 21.44 +/- 2.88 0.000% * 0.0753% (0.23 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 22.01 +/- 2.89 0.000% * 0.0837% (0.25 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 22.38 +/- 1.24 0.000% * 0.0301% (0.09 0.02 0.02) = 0.000% HB2 GLN 56 - HG13 ILE 9 19.79 +/- 0.37 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 24.35 +/- 2.35 0.000% * 0.0306% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 24.79 +/- 2.43 0.000% * 0.0275% (0.08 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 51.57 +/-12.04 0.000% * 0.3033% (0.91 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 48.36 +/-13.44 0.000% * 0.0794% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 54.38 +/-13.69 0.000% * 0.0290% (0.09 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.84, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.621, support = 5.59, residual support = 195.4: O T QG2 ILE 79 - HG12 ILE 79 2.25 +/- 0.04 24.412% * 67.6926% (0.83 6.20 246.04) = 63.559% kept O T QD1 ILE 9 - HG13 ILE 9 2.15 +/- 0.01 31.938% * 14.8612% (0.25 4.60 107.06) = 18.255% kept O T QG2 ILE 9 - HG13 ILE 9 2.20 +/- 0.32 32.330% * 14.6023% (0.25 4.43 107.06) = 18.158% kept QD1 LEU 7 - HG12 ILE 79 3.20 +/- 0.76 8.824% * 0.0560% (0.21 0.02 0.02) = 0.019% T QD1 ILE 9 - HG12 ILE 79 4.38 +/- 0.22 0.471% * 0.2468% (0.94 0.02 9.44) = 0.004% QD1 LEU 68 - HG12 ILE 79 4.75 +/- 0.43 0.310% * 0.2016% (0.77 0.02 0.02) = 0.002% T QG2 ILE 79 - HG13 ILE 9 4.81 +/- 0.34 0.271% * 0.0571% (0.22 0.02 9.44) = 0.001% QG2 THR 10 - HG2 ARG+ 78 4.07 +/- 0.44 0.860% * 0.0173% (0.07 0.02 1.58) = 0.001% T QG2 ILE 9 - HG12 ILE 79 6.67 +/- 0.16 0.036% * 0.2518% (0.96 0.02 9.44) = 0.000% QD1 LEU 50 - HG12 ILE 79 5.94 +/- 0.23 0.073% * 0.1035% (0.40 0.02 8.00) = 0.000% T QD1 ILE 9 - HG2 ARG+ 78 5.55 +/- 0.48 0.126% * 0.0236% (0.09 0.02 0.02) = 0.000% T QG2 ILE 79 - HG2 ARG+ 78 5.38 +/- 0.31 0.136% * 0.0209% (0.08 0.02 78.43) = 0.000% QD2 LEU 37 - HG13 ILE 9 6.56 +/- 0.88 0.048% * 0.0478% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HG12 ILE 79 8.41 +/- 0.33 0.009% * 0.1804% (0.69 0.02 18.16) = 0.000% T QG2 ILE 9 - HG2 ARG+ 78 6.55 +/- 0.33 0.042% * 0.0241% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 9 7.90 +/- 0.08 0.013% * 0.0472% (0.18 0.02 48.00) = 0.000% HG LEU 71 - HG12 ILE 79 9.97 +/- 0.24 0.003% * 0.1828% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HG13 ILE 9 8.55 +/- 0.50 0.008% * 0.0657% (0.25 0.02 0.02) = 0.000% QD1 LEU 7 - HG13 ILE 9 6.79 +/- 0.21 0.034% * 0.0147% (0.06 0.02 0.65) = 0.000% QG2 VAL 39 - HG12 ILE 79 11.12 +/- 0.32 0.002% * 0.2512% (0.96 0.02 0.02) = 0.000% QD2 LEU 37 - HG12 ILE 79 10.89 +/- 0.93 0.002% * 0.1828% (0.70 0.02 0.02) = 0.000% QG2 VAL 84 - HG12 ILE 79 11.23 +/- 0.14 0.002% * 0.2258% (0.86 0.02 0.02) = 0.000% QD1 LEU 68 - HG13 ILE 9 9.17 +/- 0.39 0.005% * 0.0528% (0.20 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 ARG+ 78 7.73 +/- 0.37 0.015% * 0.0099% (0.04 0.02 11.73) = 0.000% QG1 VAL 84 - HG12 ILE 79 13.48 +/- 0.25 0.001% * 0.2512% (0.96 0.02 0.02) = 0.000% QD1 LEU 7 - HG2 ARG+ 78 7.55 +/- 0.59 0.019% * 0.0054% (0.02 0.02 6.82) = 0.000% QG2 VAL 84 - HG13 ILE 9 12.00 +/- 0.41 0.001% * 0.0591% (0.23 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 78 10.35 +/- 0.48 0.003% * 0.0193% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 78 11.10 +/- 0.38 0.002% * 0.0240% (0.09 0.02 0.02) = 0.000% QD1 LEU 50 - HG13 ILE 9 11.74 +/- 0.22 0.001% * 0.0271% (0.10 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 9 14.20 +/- 0.52 0.000% * 0.0657% (0.25 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 ARG+ 78 12.49 +/- 0.62 0.001% * 0.0216% (0.08 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 ARG+ 78 13.10 +/- 0.73 0.001% * 0.0175% (0.07 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 ARG+ 78 14.99 +/- 0.60 0.000% * 0.0240% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 9 16.77 +/- 0.33 0.000% * 0.0478% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 78 16.01 +/- 0.52 0.000% * 0.0175% (0.07 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2585 (0.72, 1.47, 27.95 ppm): 24 chemical-shift based assignments, quality = 0.7, support = 5.39, residual support = 234.4: O T QD1 ILE 79 - HG12 ILE 79 2.14 +/- 0.01 40.732% * 94.1281% (0.73 5.66 246.04) = 95.259% kept QD2 LEU 35 - HG13 ILE 9 2.12 +/- 0.42 52.189% * 3.6255% (0.10 1.55 3.26) = 4.701% QG2 VAL 73 - HG12 ILE 79 3.22 +/- 0.29 4.310% * 0.3160% (0.70 0.02 0.02) = 0.034% QG2 ILE 48 - HG12 ILE 79 3.83 +/- 0.13 1.245% * 0.1484% (0.33 0.02 0.02) = 0.005% QD2 LEU 35 - HG12 ILE 79 5.47 +/- 0.39 0.158% * 0.1789% (0.40 0.02 0.02) = 0.001% QG2 THR 10 - HG2 ARG+ 78 4.07 +/- 0.44 1.026% * 0.0152% (0.03 0.02 1.58) = 0.000% T QD1 ILE 79 - HG2 ARG+ 78 5.49 +/- 0.43 0.162% * 0.0318% (0.07 0.02 78.43) = 0.000% QG2 THR 10 - HG12 ILE 79 8.41 +/- 0.33 0.011% * 0.1593% (0.35 0.02 18.16) = 0.000% T QD1 ILE 79 - HG13 ILE 9 7.65 +/- 0.22 0.019% * 0.0870% (0.19 0.02 9.44) = 0.000% QD1 LEU 57 - HG12 ILE 79 11.20 +/- 0.44 0.002% * 0.3325% (0.73 0.02 0.02) = 0.000% QG2 VAL 4 - HG12 ILE 79 11.15 +/- 0.23 0.002% * 0.3325% (0.73 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 9 7.90 +/- 0.08 0.016% * 0.0417% (0.09 0.02 48.00) = 0.000% QG1 VAL 82 - HG12 ILE 79 9.70 +/- 0.34 0.005% * 0.1343% (0.30 0.02 0.02) = 0.000% QG2 VAL 73 - HG13 ILE 9 9.03 +/- 0.21 0.007% * 0.0827% (0.18 0.02 0.02) = 0.000% QG2 ILE 48 - HG13 ILE 9 7.94 +/- 0.36 0.015% * 0.0388% (0.09 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 ARG+ 78 7.74 +/- 0.34 0.020% * 0.0302% (0.07 0.02 0.02) = 0.000% QD2 LEU 35 - HG2 ARG+ 78 7.10 +/- 0.52 0.035% * 0.0171% (0.04 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 ARG+ 78 7.46 +/- 0.49 0.025% * 0.0142% (0.03 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 ARG+ 78 9.24 +/- 0.88 0.007% * 0.0318% (0.07 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 9 10.06 +/- 0.31 0.004% * 0.0351% (0.08 0.02 0.02) = 0.000% QG1 VAL 82 - HG2 ARG+ 78 8.96 +/- 0.60 0.008% * 0.0128% (0.03 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 9 12.54 +/- 0.22 0.001% * 0.0870% (0.19 0.02 0.02) = 0.000% QD1 LEU 57 - HG13 ILE 9 14.79 +/- 0.54 0.000% * 0.0870% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 ARG+ 78 14.91 +/- 0.59 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.86, 0.71, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.42, residual support = 246.0: T HA ILE 79 - QD1 ILE 79 1.88 +/- 0.02 99.982% * 99.1173% (0.95 6.42 246.04) = 100.000% kept HA THR 10 - QD1 ILE 79 8.40 +/- 0.13 0.013% * 0.2111% (0.65 0.02 18.16) = 0.000% HA ASP- 83 - QD1 ILE 79 11.42 +/- 0.13 0.002% * 0.2726% (0.84 0.02 0.02) = 0.000% HA ASP- 54 - QD1 ILE 79 12.04 +/- 0.14 0.001% * 0.3263% (1.00 0.02 0.02) = 0.000% HA ASN 12 - QD1 ILE 79 11.48 +/- 0.21 0.002% * 0.0727% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2587 (5.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.17, residual support = 8.0: HA LEU 50 - QD1 ILE 79 2.20 +/- 0.16 99.698% * 99.8703% (0.65 4.17 8.00) = 100.000% kept HA ALA 81 - QD1 ILE 79 5.88 +/- 0.12 0.302% * 0.1297% (0.18 0.02 19.80) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2588 (4.87, 1.28, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 6.42, residual support = 246.0: O T HA ILE 79 - HG13 ILE 79 2.89 +/- 0.05 99.841% * 98.6557% (0.47 6.42 246.04) = 100.000% kept HA GLU- 60 - HG13 ILE 79 9.74 +/- 0.42 0.071% * 0.1756% (0.27 0.02 0.02) = 0.000% HA THR 10 - HG13 ILE 79 9.63 +/- 0.20 0.075% * 0.1250% (0.19 0.02 18.16) = 0.000% HA ASP- 54 - HG13 ILE 79 13.93 +/- 0.31 0.008% * 0.4339% (0.66 0.02 0.02) = 0.000% HA ASP- 83 - HG13 ILE 79 15.09 +/- 0.11 0.005% * 0.6097% (0.93 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.86, 1.47, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.735, support = 5.84, residual support = 246.0: O T HA ILE 79 - HG12 ILE 79 3.56 +/- 0.01 71.981% * 98.4932% (0.73 5.84 246.04) = 99.987% kept T HA ILE 79 - HG2 ARG+ 78 4.48 +/- 0.53 21.667% * 0.0323% (0.07 0.02 78.43) = 0.010% HA THR 10 - HG2 ARG+ 78 5.78 +/- 0.28 4.234% * 0.0174% (0.04 0.02 1.58) = 0.001% HA THR 10 - HG13 ILE 9 6.93 +/- 0.11 1.344% * 0.0475% (0.10 0.02 48.00) = 0.001% T HA ILE 79 - HG13 ILE 9 8.27 +/- 0.18 0.467% * 0.0883% (0.19 0.02 9.44) = 0.001% HA THR 10 - HG12 ILE 79 9.98 +/- 0.22 0.151% * 0.1814% (0.40 0.02 18.16) = 0.000% HA ASP- 83 - HG12 ILE 79 14.12 +/- 0.13 0.019% * 0.4326% (0.94 0.02 0.02) = 0.000% HA ASP- 54 - HG12 ILE 79 15.65 +/- 0.29 0.010% * 0.4074% (0.89 0.02 0.02) = 0.000% HA ASP- 83 - HG13 ILE 9 12.72 +/- 0.55 0.036% * 0.1132% (0.25 0.02 0.02) = 0.000% HA ASP- 54 - HG2 ARG+ 78 11.26 +/- 0.27 0.074% * 0.0390% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - HG2 ARG+ 78 14.93 +/- 0.46 0.013% * 0.0414% (0.09 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 9 19.09 +/- 0.48 0.003% * 0.1066% (0.23 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2590 (5.68, 1.47, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.152, support = 4.94, residual support = 71.2: O T HA ARG+ 78 - HG2 ARG+ 78 3.01 +/- 0.51 97.218% * 7.0550% (0.04 4.63 68.72) = 74.589% kept T HA ARG+ 78 - HG12 ILE 79 5.85 +/- 0.06 2.516% * 92.8617% (0.47 5.83 78.43) = 25.408% kept T HA ARG+ 78 - HG13 ILE 9 8.46 +/- 0.33 0.266% * 0.0833% (0.12 0.02 0.02) = 0.002% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2591 (9.21, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.224, support = 8.88, residual support = 105.5: HN HIS 80 - QG2 ILE 79 2.88 +/- 0.22 75.677% * 45.6913% (0.21 9.00 56.38) = 74.089% kept HN ILE 79 - QG2 ILE 79 3.56 +/- 0.03 22.285% * 54.2641% (0.26 8.56 246.04) = 25.910% kept HN ILE 79 - QG2 ILE 9 5.71 +/- 0.10 1.283% * 0.0248% (0.05 0.02 9.44) = 0.001% HN HIS 80 - QG2 ILE 9 6.23 +/- 0.19 0.755% * 0.0199% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2592 (8.68, 0.83, 59.02 ppm): 8 chemical-shift based assignments, quality = 0.424, support = 5.8, residual support = 18.2: HN ALA 81 - QG2 ILE 79 3.78 +/- 0.06 40.876% * 92.0686% (0.46 6.17 19.80) = 90.182% kept HN ALA 81 - QG2 ILE 9 3.56 +/- 0.25 58.769% * 6.9709% (0.09 2.39 3.40) = 9.817% kept HN VAL 84 - QG2 ILE 79 10.17 +/- 0.26 0.114% * 0.2520% (0.39 0.02 0.02) = 0.001% HN SER 67 - QG2 ILE 79 12.17 +/- 0.21 0.038% * 0.4685% (0.72 0.02 0.02) = 0.000% HN VAL 84 - QG2 ILE 9 10.17 +/- 0.22 0.110% * 0.0493% (0.08 0.02 0.02) = 0.000% HN THR 85 - QG2 ILE 79 12.03 +/- 0.20 0.041% * 0.0830% (0.13 0.02 0.02) = 0.000% HN THR 85 - QG2 ILE 9 11.75 +/- 0.28 0.047% * 0.0162% (0.03 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 9 16.57 +/- 0.19 0.006% * 0.0916% (0.14 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2593 (9.47, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.511, support = 4.63, residual support = 35.0: HN THR 10 - QG2 ILE 9 2.91 +/- 0.19 83.902% * 19.8043% (0.18 5.09 48.00) = 56.578% kept HN THR 10 - QG2 ILE 79 3.87 +/- 0.19 15.944% * 79.9805% (0.94 4.02 18.16) = 43.421% kept HN LYS+ 58 - QG2 ILE 79 8.51 +/- 0.16 0.138% * 0.1800% (0.42 0.02 0.02) = 0.001% HN LYS+ 58 - QG2 ILE 9 12.19 +/- 0.26 0.016% * 0.0352% (0.08 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 8.1, residual support = 246.0: O HN ILE 79 - HB ILE 79 2.24 +/- 0.02 98.366% * 99.5385% (0.26 8.10 246.04) = 99.997% kept HN HIS 80 - HB ILE 79 4.53 +/- 0.07 1.465% * 0.1969% (0.21 0.02 56.38) = 0.003% HN ILE 79 - HB ILE 9 6.70 +/- 0.12 0.139% * 0.1470% (0.16 0.02 9.44) = 0.000% HN HIS 80 - HB ILE 9 8.67 +/- 0.15 0.029% * 0.1177% (0.13 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.47, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.708, support = 6.0, residual support = 36.0: HN THR 10 - HB ILE 9 4.36 +/- 0.08 65.603% * 43.2771% (0.56 6.58 48.00) = 59.640% kept HN THR 10 - HB ILE 79 4.89 +/- 0.26 33.967% * 56.5640% (0.93 5.14 18.16) = 40.360% kept HN LYS+ 58 - HB ILE 79 10.23 +/- 0.19 0.394% * 0.0995% (0.42 0.02 0.02) = 0.001% HN LYS+ 58 - HB ILE 9 15.28 +/- 0.24 0.036% * 0.0595% (0.25 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2597 (6.93, 0.71, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 1.08, residual support = 1.12: QD TYR 77 - QD1 ILE 79 4.87 +/- 0.15 70.243% * 59.8759% (0.90 1.18 1.32) = 78.355% kept QD TYR 22 - QD1 ILE 79 5.66 +/- 0.23 29.558% * 39.3008% (0.98 0.71 0.38) = 21.642% kept HD22 ASN 88 - QD1 ILE 79 13.26 +/- 0.98 0.199% * 0.8233% (0.73 0.02 0.02) = 0.003% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.238, support = 7.12, residual support = 108.0: HN HIS 80 - QD1 ILE 79 3.06 +/- 0.11 78.582% * 42.1413% (0.22 6.94 56.38) = 72.769% kept HN ILE 79 - QD1 ILE 79 3.81 +/- 0.06 21.418% * 57.8587% (0.28 7.63 246.04) = 27.231% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2599 (9.77, 0.71, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.77, residual support = 18.0: HN PHE 51 - QD1 ILE 79 3.81 +/- 0.14 100.000% *100.0000% (0.87 4.77 17.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2600 (9.21, 1.28, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 7.31, residual support = 246.0: HN ILE 79 - HG13 ILE 79 3.14 +/- 0.07 100.000% *100.0000% (0.51 7.31 246.04) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 6.48, residual support = 54.9: O HN ALA 81 - HA HIS 80 2.19 +/- 0.00 99.995% * 99.5327% (0.68 6.48 54.92) = 100.000% kept HN VAL 84 - HA HIS 80 11.41 +/- 0.30 0.005% * 0.0795% (0.17 0.02 0.02) = 0.000% HN SER 67 - HA HIS 80 18.79 +/- 0.18 0.000% * 0.3878% (0.85 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2602 (9.23, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 6.41, residual support = 102.1: O HN HIS 80 - HA HIS 80 2.92 +/- 0.01 99.976% * 99.6154% (0.64 6.41 102.14) = 100.000% kept HN GLY 76 - HA HIS 80 12.56 +/- 0.10 0.016% * 0.1761% (0.36 0.02 0.02) = 0.000% HN ASP- 6 - HA HIS 80 14.00 +/- 0.18 0.008% * 0.2085% (0.43 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2603 (9.46, 5.63, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 4.29, residual support = 9.34: HN THR 10 - HA HIS 80 2.48 +/- 0.11 99.966% * 99.8904% (0.84 4.29 9.34) = 100.000% kept HN LYS+ 58 - HA HIS 80 9.45 +/- 0.22 0.034% * 0.1096% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 4.54, residual support = 97.1: O T HD2 HIS 80 - HB2 HIS 80 2.77 +/- 0.03 77.459% * 84.7617% (0.88 4.78 102.14) = 95.028% kept T QE PHE 51 - HB2 HIS 80 3.44 +/- 0.26 22.541% * 15.2383% (0.30 2.50 19.65) = 4.972% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2606 (6.70, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.11, residual support = 19.6: T QD PHE 51 - HB2 HIS 80 3.38 +/- 0.20 99.971% * 98.6156% (0.20 3.11 19.65) = 100.000% kept QD TYR 5 - HB2 HIS 80 13.28 +/- 0.14 0.029% * 1.3844% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2607 (6.69, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.227, support = 0.02, residual support = 0.02: T QD TYR 5 - HB3 HIS 80 13.66 +/- 0.15 100.000% *100.0000% (0.23 0.02 0.02) = 100.000% kept Distance limit 5.37 A violated in 20 structures by 8.29 A, eliminated. Peak unassigned. Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.629, support = 3.69, residual support = 67.7: O T HD2 HIS 80 - HB3 HIS 80 3.84 +/- 0.04 54.060% * 54.2667% (0.51 4.54 102.14) = 58.270% kept T QE PHE 51 - HB3 HIS 80 3.95 +/- 0.15 45.940% * 45.7333% (0.79 2.50 19.65) = 41.730% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2609 (9.23, 2.60, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 6.13, residual support = 102.1: O HN HIS 80 - HB3 HIS 80 3.07 +/- 0.10 99.972% * 99.5979% (0.66 6.13 102.14) = 100.000% kept HN GLY 76 - HB3 HIS 80 12.84 +/- 0.09 0.019% * 0.1841% (0.37 0.02 0.02) = 0.000% HN ASP- 6 - HB3 HIS 80 14.71 +/- 0.21 0.009% * 0.2180% (0.44 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2610 (9.38, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 6.06, residual support = 111.1: HN GLN 49 - HB3 HIS 80 4.71 +/- 0.11 99.924% * 99.9334% (0.79 6.06 111.07) = 100.000% kept HN ASN 29 - HB3 HIS 80 15.59 +/- 0.22 0.076% * 0.0666% (0.16 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.84, residual support = 102.1: O HN HIS 80 - HB2 HIS 80 2.32 +/- 0.05 99.996% * 99.6397% (0.65 6.84 102.14) = 100.000% kept HN GLY 76 - HB2 HIS 80 13.16 +/- 0.08 0.003% * 0.1650% (0.37 0.02 0.02) = 0.000% HN ASP- 6 - HB2 HIS 80 14.91 +/- 0.23 0.001% * 0.1953% (0.43 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2613 (9.38, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.68, residual support = 111.1: HN GLN 49 - HB2 HIS 80 3.26 +/- 0.13 99.986% * 99.9396% (0.77 6.68 111.07) = 100.000% kept HN ASN 29 - HB2 HIS 80 14.34 +/- 0.24 0.014% * 0.0604% (0.16 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2614 (2.25, 2.60, 35.07 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 4.97, residual support = 111.1: HB2 GLN 49 - HB3 HIS 80 3.65 +/- 0.18 94.918% * 98.4562% (0.66 4.97 111.07) = 99.993% kept HG2 GLN 49 - HB3 HIS 80 6.06 +/- 0.20 4.687% * 0.1079% (0.18 0.02 111.07) = 0.005% HG2 MET 46 - HB3 HIS 80 9.88 +/- 0.44 0.265% * 0.3958% (0.66 0.02 0.02) = 0.001% HB VAL 84 - HB3 HIS 80 13.08 +/- 0.43 0.047% * 0.3306% (0.55 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 HIS 80 13.44 +/- 0.14 0.039% * 0.2868% (0.48 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 HIS 80 13.73 +/- 0.44 0.036% * 0.1359% (0.23 0.02 0.02) = 0.000% QG GLU- 94 - HB3 HIS 80 17.72 +/- 1.18 0.008% * 0.2868% (0.48 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2615 (1.59, 2.60, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 4.97, residual support = 111.1: HB3 GLN 49 - HB3 HIS 80 4.00 +/- 0.41 96.769% * 97.8164% (0.91 4.97 111.07) = 99.992% kept HB2 LEU 57 - HB3 HIS 80 9.24 +/- 0.45 0.797% * 0.3156% (0.73 0.02 0.02) = 0.003% HG2 ARG+ 47 - HB3 HIS 80 9.55 +/- 0.31 0.635% * 0.2550% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 58 - HB3 HIS 80 8.70 +/- 0.24 1.051% * 0.1451% (0.33 0.02 0.02) = 0.002% QD LYS+ 58 - HB3 HIS 80 9.82 +/- 0.51 0.531% * 0.2390% (0.55 0.02 0.02) = 0.001% QD LYS+ 66 - HB3 HIS 80 15.45 +/- 0.26 0.034% * 0.3906% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 HIS 80 14.33 +/- 0.55 0.056% * 0.1620% (0.37 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 HIS 80 17.01 +/- 0.44 0.020% * 0.3292% (0.76 0.02 0.02) = 0.000% HB VAL 73 - HB3 HIS 80 12.75 +/- 0.19 0.106% * 0.0608% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 HIS 80 50.82 +/-12.25 0.000% * 0.2862% (0.66 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2616 (2.59, 3.31, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 4.31, residual support = 102.1: O T HB3 HIS 80 - HB2 HIS 80 1.75 +/- 0.00 99.997% * 97.6203% (0.87 4.31 102.14) = 100.000% kept QG MET 18 - HB2 HIS 80 11.69 +/- 0.42 0.001% * 0.2802% (0.54 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 HIS 80 14.22 +/- 1.38 0.000% * 0.4610% (0.89 0.02 0.02) = 0.000% HB3 TYR 5 - HB2 HIS 80 14.19 +/- 0.23 0.000% * 0.4529% (0.87 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 HIS 80 14.62 +/- 0.30 0.000% * 0.2802% (0.54 0.02 0.02) = 0.000% QB ASN 29 - HB2 HIS 80 14.60 +/- 0.30 0.000% * 0.2431% (0.47 0.02 0.02) = 0.000% HB3 ASP- 75 - HB2 HIS 80 16.44 +/- 0.16 0.000% * 0.4008% (0.77 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 HIS 80 23.60 +/- 3.65 0.000% * 0.2616% (0.50 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.25, 3.31, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 4.97, residual support = 111.1: T HB2 GLN 49 - HB2 HIS 80 2.09 +/- 0.22 99.976% * 98.7903% (0.84 4.97 111.07) = 100.000% kept HG2 MET 46 - HB2 HIS 80 9.23 +/- 0.50 0.018% * 0.1882% (0.40 0.02 0.02) = 0.000% HB VAL 84 - HB2 HIS 80 12.03 +/- 0.46 0.003% * 0.3642% (0.77 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 HIS 80 13.18 +/- 0.14 0.002% * 0.3362% (0.71 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 HIS 80 14.97 +/- 0.41 0.001% * 0.2044% (0.43 0.02 0.02) = 0.000% QG GLU- 94 - HB2 HIS 80 16.23 +/- 1.21 0.001% * 0.1167% (0.25 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2618 (1.60, 3.31, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 4.97, residual support = 111.1: T HB3 GLN 49 - HB2 HIS 80 2.41 +/- 0.47 99.537% * 97.8013% (0.82 4.97 111.07) = 99.999% kept HB3 LYS+ 58 - HB2 HIS 80 7.67 +/- 0.24 0.161% * 0.1423% (0.30 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 HIS 80 8.68 +/- 0.47 0.094% * 0.2241% (0.47 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 HIS 80 8.16 +/- 0.33 0.123% * 0.1599% (0.33 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 HIS 80 9.21 +/- 0.43 0.057% * 0.1453% (0.30 0.02 0.02) = 0.000% HB VAL 73 - HB2 HIS 80 11.94 +/- 0.17 0.011% * 0.1453% (0.30 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 HIS 80 14.18 +/- 0.28 0.004% * 0.4029% (0.84 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 HIS 80 17.11 +/- 0.49 0.001% * 0.4222% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 HIS 80 13.94 +/- 0.59 0.005% * 0.0843% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 HIS 80 14.83 +/- 0.32 0.003% * 0.0657% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 HIS 80 15.62 +/- 0.26 0.002% * 0.0843% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 HIS 80 18.27 +/- 0.67 0.001% * 0.1315% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 HIS 80 50.87 +/-11.70 0.000% * 0.1910% (0.40 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2619 (4.84, 3.31, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 5.18, residual support = 56.4: HA ILE 79 - HB2 HIS 80 4.36 +/- 0.05 92.801% * 98.7007% (0.68 5.18 56.38) = 99.964% kept HA THR 10 - HB2 HIS 80 7.07 +/- 0.11 5.145% * 0.4939% (0.88 0.02 9.34) = 0.028% HA ASN 12 - HB2 HIS 80 8.56 +/- 0.20 1.636% * 0.3990% (0.71 0.02 12.28) = 0.007% HA ASP- 83 - HB2 HIS 80 11.12 +/- 0.11 0.339% * 0.1243% (0.22 0.02 0.02) = 0.000% HA ASP- 54 - HB2 HIS 80 14.18 +/- 0.26 0.079% * 0.2821% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2620 (3.31, 2.60, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 102.1: O T HB2 HIS 80 - HB3 HIS 80 1.75 +/- 0.00 99.991% * 99.2009% (0.89 4.31 102.14) = 100.000% kept QB TYR 77 - HB3 HIS 80 8.40 +/- 0.10 0.008% * 0.3409% (0.66 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 HIS 80 17.48 +/- 0.66 0.000% * 0.3759% (0.73 0.02 0.02) = 0.000% T HA ARG+ 74 - HB3 HIS 80 15.38 +/- 0.31 0.000% * 0.0822% (0.16 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2621 (4.94, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 4.26, residual support = 28.7: HA ILE 48 - HA ALA 81 2.87 +/- 0.12 99.983% * 99.2254% (0.57 4.26 28.69) = 100.000% kept HA GLU- 19 - HA ALA 81 12.99 +/- 0.33 0.012% * 0.5560% (0.68 0.02 0.02) = 0.000% HA ASP- 6 - HA ALA 81 14.93 +/- 0.21 0.005% * 0.2186% (0.27 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2622 (1.82, 5.24, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.579, support = 1.82, residual support = 8.1: HB2 LEU 35 - HA ALA 81 4.95 +/- 0.40 25.358% * 34.5559% (0.78 1.19 2.67) = 39.932% kept T HB VAL 82 - HA ALA 81 4.65 +/- 0.20 32.146% * 21.0015% (0.16 3.62 21.04) = 30.766% kept HG LEU 35 - HA ALA 81 5.40 +/- 0.88 19.596% * 23.5812% (0.78 0.81 2.67) = 21.058% kept HB3 MET 46 - HA ALA 81 5.97 +/- 0.68 9.069% * 19.7267% (0.70 0.75 0.02) = 8.153% kept QB LYS+ 32 - HA ALA 81 5.49 +/- 0.32 12.621% * 0.1161% (0.16 0.02 0.02) = 0.067% HG2 LYS+ 32 - HA ALA 81 8.50 +/- 0.47 0.942% * 0.4899% (0.65 0.02 0.02) = 0.021% T HB2 LEU 50 - HA ALA 81 10.63 +/- 0.21 0.226% * 0.4259% (0.57 0.02 0.02) = 0.004% HG3 PRO 17 - HA ALA 81 14.15 +/- 0.55 0.042% * 0.1027% (0.14 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 2623 (0.83, 5.24, 50.28 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 1.89, residual support = 15.2: T QG2 ILE 79 - HA ALA 81 4.17 +/- 0.03 51.369% * 38.3593% (0.77 2.11 19.80) = 76.546% kept QG2 VAL 39 - HA ALA 81 5.29 +/- 0.34 13.151% * 25.4350% (0.63 1.71 0.20) = 12.994% kept QG2 VAL 84 - HA ALA 81 5.54 +/- 0.13 9.489% * 15.5058% (0.76 0.87 0.02) = 5.715% kept QG2 THR 10 - HA ALA 81 5.98 +/- 0.25 6.114% * 19.1304% (0.54 1.50 37.84) = 4.544% T QG2 ILE 9 - HA ALA 81 5.32 +/- 0.24 12.254% * 0.2836% (0.60 0.02 3.40) = 0.135% QD1 ILE 9 - HA ALA 81 6.25 +/- 0.22 4.621% * 0.2400% (0.51 0.02 3.40) = 0.043% QG1 VAL 84 - HA ALA 81 7.99 +/- 0.21 1.053% * 0.2694% (0.57 0.02 0.02) = 0.011% QD2 LEU 61 - HA ALA 81 8.17 +/- 1.09 1.336% * 0.1525% (0.32 0.02 0.02) = 0.008% QD2 LEU 37 - HA ALA 81 9.46 +/- 0.60 0.404% * 0.1145% (0.24 0.02 0.02) = 0.002% T QD1 LEU 68 - HA ALA 81 10.73 +/- 0.32 0.180% * 0.1393% (0.29 0.02 0.02) = 0.001% HG LEU 71 - HA ALA 81 14.71 +/- 0.28 0.027% * 0.3702% (0.78 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2624 (0.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 6.44, residual support = 28.7: T QD1 ILE 48 - HA ALA 81 2.57 +/- 0.13 98.182% * 93.4103% (0.65 6.44 28.69) = 99.951% kept QG2 THR 10 - HA ALA 81 5.98 +/- 0.25 0.655% * 6.2614% (0.19 1.50 37.84) = 0.045% QD1 LEU 31 - HA ALA 81 5.51 +/- 0.47 1.163% * 0.3284% (0.74 0.02 0.02) = 0.004% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2625 (0.83, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.675, support = 2.8, residual support = 7.16: QG2 VAL 39 - HA VAL 82 2.39 +/- 0.45 96.851% * 94.2430% (0.67 2.81 7.17) = 99.975% kept QG2 VAL 84 - HA VAL 82 5.28 +/- 0.24 1.790% * 0.8098% (0.81 0.02 2.85) = 0.016% QG2 THR 10 - HA VAL 82 6.42 +/- 0.25 0.483% * 0.5753% (0.58 0.02 0.02) = 0.003% QG2 ILE 9 - HA VAL 82 6.24 +/- 0.42 0.393% * 0.6412% (0.64 0.02 0.02) = 0.003% QG2 ILE 79 - HA VAL 82 7.44 +/- 0.06 0.171% * 0.8225% (0.83 0.02 0.02) = 0.002% QG1 VAL 84 - HA VAL 82 7.48 +/- 0.25 0.189% * 0.6093% (0.61 0.02 2.85) = 0.001% QD1 ILE 9 - HA VAL 82 8.45 +/- 0.32 0.072% * 0.5428% (0.55 0.02 0.02) = 0.000% QD2 LEU 37 - HA VAL 82 9.49 +/- 0.55 0.031% * 0.2590% (0.26 0.02 0.02) = 0.000% QD2 LEU 61 - HA VAL 82 11.59 +/- 1.02 0.017% * 0.3450% (0.35 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 82 14.13 +/- 0.33 0.004% * 0.3149% (0.32 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 82 18.99 +/- 0.30 0.001% * 0.8372% (0.84 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.545, support = 3.43, residual support = 47.9: O T QG1 VAL 82 - HA VAL 82 3.13 +/- 0.17 95.782% * 98.5756% (0.55 3.43 47.91) = 99.992% kept QG2 THR 10 - HA VAL 82 6.42 +/- 0.25 1.359% * 0.2496% (0.24 0.02 0.02) = 0.004% QD1 ILE 48 - HA VAL 82 5.81 +/- 0.15 2.460% * 0.1372% (0.13 0.02 15.82) = 0.004% QD1 LEU 31 - HA VAL 82 8.94 +/- 0.63 0.205% * 0.2218% (0.21 0.02 0.02) = 0.000% QD1 ILE 79 - HA VAL 82 9.50 +/- 0.12 0.126% * 0.1980% (0.19 0.02 0.02) = 0.000% QD1 LEU 57 - HA VAL 82 11.40 +/- 0.96 0.047% * 0.1980% (0.19 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 82 13.11 +/- 0.26 0.018% * 0.2218% (0.21 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 82 19.94 +/- 0.34 0.002% * 0.1980% (0.19 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2627 (0.84, 1.85, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 2.78, residual support = 6.51: T QG2 VAL 39 - HB VAL 82 4.39 +/- 0.45 56.688% * 64.7357% (0.96 3.01 7.17) = 84.812% kept QG2 VAL 84 - HB VAL 82 5.45 +/- 0.77 20.171% * 32.1844% (0.99 1.46 2.85) = 15.004% kept T QG2 THR 10 - HB VAL 82 5.55 +/- 0.65 14.951% * 0.3127% (0.70 0.02 0.02) = 0.108% T QG2 ILE 9 - HB VAL 82 7.07 +/- 0.76 3.395% * 0.4210% (0.94 0.02 0.02) = 0.033% T QG2 ILE 79 - HB VAL 82 7.61 +/- 0.26 1.871% * 0.4362% (0.98 0.02 0.02) = 0.019% QG1 VAL 84 - HB VAL 82 7.74 +/- 0.64 1.678% * 0.4108% (0.92 0.02 2.85) = 0.016% QD1 ILE 9 - HB VAL 82 9.00 +/- 0.59 0.711% * 0.3860% (0.87 0.02 0.02) = 0.006% QD2 LEU 37 - HB VAL 82 11.25 +/- 0.61 0.183% * 0.2341% (0.52 0.02 0.02) = 0.001% QD2 LEU 61 - HB VAL 82 10.93 +/- 0.97 0.235% * 0.0991% (0.22 0.02 0.02) = 0.001% T QD1 LEU 68 - HB VAL 82 14.46 +/- 0.40 0.039% * 0.2699% (0.61 0.02 0.02) = 0.000% T QD1 LEU 50 - HB VAL 82 13.12 +/- 0.20 0.069% * 0.1110% (0.25 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 82 18.89 +/- 0.53 0.008% * 0.3991% (0.89 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 1 structures by 0.01 A, kept. Peak 2628 (0.68, 1.85, 35.72 ppm): 4 chemical-shift based assignments, quality = 0.374, support = 4.27, residual support = 47.9: O T QG1 VAL 82 - HB VAL 82 2.13 +/- 0.01 99.459% * 98.6530% (0.37 4.27 47.91) = 99.998% kept T QG2 THR 10 - HB VAL 82 5.55 +/- 0.65 0.371% * 0.3275% (0.27 0.02 0.02) = 0.001% QD1 ILE 48 - HB VAL 82 6.29 +/- 0.25 0.155% * 0.4201% (0.34 0.02 15.82) = 0.001% QD1 LEU 31 - HB VAL 82 9.35 +/- 0.59 0.015% * 0.5995% (0.49 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2629 (5.23, 1.85, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.62, residual support = 21.0: T HA ALA 81 - HB VAL 82 4.65 +/- 0.20 99.527% * 99.0353% (0.83 3.62 21.04) = 99.997% kept T HA LEU 50 - HB VAL 82 11.47 +/- 0.25 0.449% * 0.6199% (0.94 0.02 0.02) = 0.003% HA TYR 22 - HB VAL 82 18.66 +/- 0.48 0.024% * 0.3448% (0.52 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2630 (2.22, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.379, support = 3.1, residual support = 16.7: HG2 MET 46 - QG1 VAL 82 4.51 +/- 0.28 7.196% * 95.2429% (0.39 3.19 17.17) = 97.315% kept QG GLU- 89 - QG1 VAL 82 2.66 +/- 0.75 89.386% * 0.1661% (0.11 0.02 0.02) = 2.108% HG2 GLN 49 - QG1 VAL 82 5.43 +/- 0.79 3.308% * 1.2032% (0.78 0.02 2.95) = 0.565% HG3 GLU- 36 - QG1 VAL 82 9.99 +/- 0.37 0.081% * 0.7941% (0.52 0.02 0.02) = 0.009% QG GLU- 94 - QG1 VAL 82 12.33 +/- 0.89 0.015% * 0.8432% (0.55 0.02 0.02) = 0.002% HG2 PRO 23 - QG1 VAL 82 18.13 +/- 0.31 0.002% * 1.2032% (0.78 0.02 0.02) = 0.000% HG LEU 68 - QG1 VAL 82 14.17 +/- 0.80 0.007% * 0.1661% (0.11 0.02 0.02) = 0.000% HB2 MET 26 - QG1 VAL 82 15.72 +/- 0.62 0.004% * 0.1661% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - QG1 VAL 82 21.71 +/- 0.33 0.001% * 0.2150% (0.14 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 5 structures by 0.11 A, kept. Peak 2631 (2.83, 0.69, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 2.86, residual support = 53.1: T HB3 ASN 12 - QG1 VAL 82 3.92 +/- 0.17 100.000% *100.0000% (0.49 2.86 53.05) = 100.000% kept Distance limit 4.18 A violated in 1 structures by 0.01 A, kept. Peak 2632 (5.22, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.421, support = 3.96, residual support = 21.0: HA ALA 81 - QG1 VAL 82 3.37 +/- 0.33 99.699% * 98.8339% (0.42 3.96 21.04) = 99.997% kept HA LEU 50 - QG1 VAL 82 8.99 +/- 0.39 0.290% * 0.9296% (0.78 0.02 0.02) = 0.003% HA TYR 22 - QG1 VAL 82 15.62 +/- 0.27 0.011% * 0.2365% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 3.76, residual support = 21.0: O HN VAL 82 - HA ALA 81 2.22 +/- 0.04 99.960% * 97.7548% (0.60 3.76 21.04) = 100.000% kept HN LEU 61 - HA ALA 81 8.36 +/- 0.32 0.036% * 0.6664% (0.77 0.02 0.02) = 0.000% HN LEU 57 - HA ALA 81 14.43 +/- 0.47 0.001% * 0.6431% (0.74 0.02 0.02) = 0.000% HN GLU- 19 - HA ALA 81 13.28 +/- 0.24 0.002% * 0.2795% (0.32 0.02 0.02) = 0.000% HN MET 1 - HA ALA 81 28.48 +/- 2.18 0.000% * 0.6561% (0.76 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2634 (8.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.648, support = 0.02, residual support = 0.02: HN VAL 84 - HA ALA 81 7.46 +/- 0.32 82.618% * 52.1659% (0.68 0.02 0.02) = 89.535% kept HN THR 85 - HA ALA 81 9.73 +/- 0.24 16.908% * 29.2726% (0.38 0.02 0.02) = 10.282% kept HN SER 67 - HA ALA 81 17.71 +/- 0.25 0.474% * 18.5616% (0.24 0.02 0.02) = 0.183% Distance limit 4.08 A violated in 20 structures by 3.15 A, eliminated. Peak unassigned. Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 3.41, residual support = 6.83: HN ARG+ 47 - HA ALA 81 3.91 +/- 0.20 100.000% *100.0000% (0.78 3.41 6.83) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 6.68, residual support = 14.5: HN GLN 49 - HA ALA 81 4.22 +/- 0.18 99.757% * 99.8855% (0.57 6.68 14.46) = 100.000% kept HN ASN 29 - HA ALA 81 11.58 +/- 0.24 0.243% * 0.1145% (0.22 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2637 (8.68, 1.07, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 4.27, residual support = 18.6: O HN ALA 81 - QB ALA 81 2.33 +/- 0.05 99.805% * 98.7537% (0.49 4.27 18.58) = 99.999% kept HN VAL 84 - QB ALA 81 6.89 +/- 0.36 0.155% * 0.3909% (0.41 0.02 0.02) = 0.001% HN THR 85 - QB ALA 81 8.67 +/- 0.37 0.038% * 0.1287% (0.14 0.02 0.02) = 0.000% HN SER 67 - QB ALA 81 14.76 +/- 0.24 0.002% * 0.7267% (0.76 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2638 (8.62, 4.30, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 3.74, residual support = 47.9: O HN VAL 82 - HA VAL 82 2.91 +/- 0.03 99.970% * 98.3566% (0.80 3.74 47.91) = 100.000% kept HN LEU 61 - HA VAL 82 12.18 +/- 0.44 0.019% * 0.5445% (0.83 0.02 0.02) = 0.000% HN LEU 57 - HA VAL 82 16.77 +/- 0.53 0.003% * 0.4246% (0.64 0.02 0.02) = 0.000% HN GLU- 19 - HA VAL 82 14.20 +/- 0.53 0.008% * 0.1237% (0.19 0.02 0.02) = 0.000% HN MET 1 - HA VAL 82 32.16 +/- 2.17 0.000% * 0.5506% (0.84 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2639 (8.33, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 4.16, residual support = 25.9: O HN ASP- 83 - HA VAL 82 2.45 +/- 0.10 99.019% * 96.5758% (0.73 4.16 25.93) = 99.997% kept HN VAL 39 - HA VAL 82 6.43 +/- 0.64 0.453% * 0.4086% (0.64 0.02 7.17) = 0.002% HN THR 11 - HA VAL 82 6.22 +/- 0.27 0.402% * 0.1333% (0.21 0.02 0.02) = 0.001% HN ASN 88 - HA VAL 82 7.48 +/- 0.28 0.123% * 0.2813% (0.44 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 82 15.80 +/- 0.28 0.001% * 0.4466% (0.70 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 82 18.04 +/- 0.31 0.001% * 0.5058% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 82 24.08 +/- 4.17 0.000% * 0.4638% (0.73 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 82 30.16 +/- 8.00 0.000% * 0.2813% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA VAL 82 25.08 +/- 5.15 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% HN GLU- 3 - HA VAL 82 26.85 +/- 0.32 0.000% * 0.3459% (0.55 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 82 45.28 +/-11.43 0.000% * 0.4638% (0.73 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2640 (8.62, 1.85, 35.72 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 4.54, residual support = 47.9: O HN VAL 82 - HB VAL 82 3.34 +/- 0.16 99.905% * 98.6399% (0.94 4.54 47.91) = 100.000% kept HN LEU 61 - HB VAL 82 11.38 +/- 0.70 0.067% * 0.4507% (0.98 0.02 0.02) = 0.000% HN LEU 57 - HB VAL 82 14.89 +/- 0.54 0.014% * 0.3514% (0.76 0.02 0.02) = 0.000% HN GLU- 19 - HB VAL 82 14.96 +/- 0.99 0.014% * 0.1024% (0.22 0.02 0.02) = 0.000% HN MET 1 - HB VAL 82 32.71 +/- 2.18 0.000% * 0.4557% (0.99 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2641 (8.33, 1.85, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 4.43, residual support = 25.9: HN ASP- 83 - HB VAL 82 3.74 +/- 0.15 91.948% * 97.0314% (0.99 4.43 25.93) = 99.979% kept HN THR 11 - HB VAL 82 6.41 +/- 1.04 5.567% * 0.1980% (0.45 0.02 0.02) = 0.012% HN ASN 88 - HB VAL 82 7.25 +/- 0.32 1.753% * 0.3374% (0.76 0.02 0.02) = 0.007% HN VAL 39 - HB VAL 82 8.65 +/- 0.64 0.701% * 0.2323% (0.52 0.02 7.17) = 0.002% HN GLN 56 - HB VAL 82 16.46 +/- 0.43 0.013% * 0.3374% (0.76 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 82 16.24 +/- 0.50 0.014% * 0.2678% (0.61 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 82 25.54 +/- 4.25 0.002% * 0.4376% (0.99 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 82 32.07 +/- 7.94 0.001% * 0.3374% (0.76 0.02 0.02) = 0.000% HN GLU- 3 - HB VAL 82 27.36 +/- 0.41 0.001% * 0.3830% (0.87 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 82 47.19 +/-11.46 0.000% * 0.4376% (0.99 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.33, 0.69, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 4.5, residual support = 25.9: HN ASP- 83 - QG1 VAL 82 3.75 +/- 0.41 86.955% * 97.0747% (0.79 4.50 25.93) = 99.955% kept HN ASN 88 - QG1 VAL 82 5.60 +/- 0.83 8.928% * 0.3325% (0.61 0.02 0.02) = 0.035% HN THR 11 - QG1 VAL 82 6.72 +/- 0.36 3.022% * 0.1951% (0.36 0.02 0.02) = 0.007% HN VAL 39 - QG1 VAL 82 8.06 +/- 0.33 0.958% * 0.2289% (0.42 0.02 7.17) = 0.003% HN LEU 28 - QG1 VAL 82 12.65 +/- 0.50 0.075% * 0.2639% (0.49 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 82 13.40 +/- 0.39 0.052% * 0.3325% (0.61 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 82 20.59 +/- 3.32 0.006% * 0.4312% (0.79 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 82 26.52 +/- 6.11 0.003% * 0.3325% (0.61 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 82 22.60 +/- 0.35 0.002% * 0.3774% (0.69 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 82 39.53 +/- 9.00 0.000% * 0.4312% (0.79 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2643 (8.62, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.799, support = 4.43, residual support = 47.9: HN VAL 82 - QG1 VAL 82 2.23 +/- 0.29 99.711% * 98.8915% (0.80 4.43 47.91) = 100.000% kept HN THR 85 - QG1 VAL 82 6.53 +/- 0.39 0.234% * 0.1115% (0.20 0.02 0.02) = 0.000% HN LEU 61 - QG1 VAL 82 8.16 +/- 0.62 0.049% * 0.3736% (0.67 0.02 0.02) = 0.000% HN LEU 57 - QG1 VAL 82 11.75 +/- 0.55 0.006% * 0.2353% (0.42 0.02 0.02) = 0.000% HN MET 1 - QG1 VAL 82 27.17 +/- 1.85 0.000% * 0.3880% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2644 (6.99, 0.69, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 1.53, residual support = 4.09: T HD2 HIS 80 - QG1 VAL 82 3.13 +/- 0.11 98.857% * 99.6369% (0.80 1.53 4.09) = 99.996% kept QE PHE 51 - QG1 VAL 82 6.62 +/- 0.42 1.143% * 0.3631% (0.22 0.02 0.02) = 0.004% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2645 (7.33, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.14, support = 5.62, residual support = 53.0: HD22 ASN 12 - QG1 VAL 82 3.64 +/- 1.00 95.455% * 95.1216% (0.14 5.62 53.05) = 99.921% kept HN THR 14 - QG1 VAL 82 7.34 +/- 0.43 2.349% * 1.6759% (0.69 0.02 0.02) = 0.043% HN THR 41 - QG1 VAL 82 7.95 +/- 0.48 1.527% * 1.7327% (0.72 0.02 0.02) = 0.029% HN VAL 38 - QG1 VAL 82 9.86 +/- 0.30 0.433% * 1.1718% (0.49 0.02 0.02) = 0.006% QE PHE 16 - QG1 VAL 82 10.87 +/- 0.40 0.236% * 0.2981% (0.12 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2646 (4.82, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 0.0191, residual support = 39.3: HA ASN 12 - QG1 VAL 82 5.59 +/- 0.31 65.065% * 45.0823% (0.58 0.02 53.05) = 72.849% kept HA GLN 49 - QG1 VAL 82 6.68 +/- 0.45 24.036% * 37.6559% (0.49 0.02 2.95) = 22.479% kept HA THR 10 - QG1 VAL 82 7.52 +/- 0.33 10.898% * 17.2617% (0.22 0.02 0.02) = 4.672% Distance limit 4.72 A violated in 19 structures by 0.59 A, eliminated. Peak unassigned. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.0, residual support = 36.8: O T HB2 ASP- 83 - HB3 ASP- 83 1.75 +/- 0.00 99.997% * 99.0961% (0.76 3.00 36.78) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 90 10.96 +/- 1.67 0.003% * 0.1384% (0.16 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 83 22.83 +/- 5.09 0.000% * 0.4312% (0.50 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 90 25.14 +/- 4.47 0.000% * 0.0903% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 54 28.18 +/- 0.72 0.000% * 0.1476% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 40.09 +/- 2.76 0.000% * 0.0963% (0.11 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.45, 2.87, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 36.8: O T HB3 ASP- 83 - HB2 ASP- 83 1.75 +/- 0.00 99.997% * 99.2168% (0.75 3.00 36.78) = 100.000% kept T HB3 ASP- 90 - HB2 ASP- 83 10.96 +/- 1.67 0.003% * 0.3025% (0.34 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 83 13.96 +/- 0.62 0.000% * 0.1041% (0.12 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 83 19.35 +/- 0.52 0.000% * 0.1683% (0.19 0.02 0.02) = 0.000% T HB3 ASP- 54 - HB2 ASP- 83 28.18 +/- 0.72 0.000% * 0.2083% (0.24 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2649 (4.88, 2.45, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.552, support = 2.94, residual support = 37.1: O T HA ASP- 83 - HB3 ASP- 83 2.92 +/- 0.17 37.190% * 88.4565% (0.64 3.00 36.78) = 83.834% kept O HA ASP- 54 - HB3 ASP- 54 2.66 +/- 0.09 62.765% * 10.1068% (0.08 2.63 38.73) = 16.166% kept HA ASP- 83 - HB3 ASP- 90 10.44 +/- 1.43 0.026% * 0.1235% (0.13 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 83 14.69 +/- 0.32 0.002% * 0.3165% (0.34 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 90 12.68 +/- 1.85 0.010% * 0.0663% (0.07 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 83 14.83 +/- 0.37 0.002% * 0.2179% (0.24 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 54 15.09 +/- 0.26 0.002% * 0.0487% (0.05 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 54 17.63 +/- 0.77 0.001% * 0.0707% (0.08 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 90 17.62 +/- 1.68 0.001% * 0.0457% (0.05 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 83 25.90 +/- 0.43 0.000% * 0.3437% (0.37 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 26.72 +/- 0.57 0.000% * 0.1318% (0.14 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 90 26.34 +/- 2.78 0.000% * 0.0720% (0.08 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2650 (4.86, 2.87, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 36.8: O T HA ASP- 83 - HB2 ASP- 83 2.46 +/- 0.25 99.991% * 98.5929% (0.75 3.00 36.78) = 100.000% kept HA THR 10 - HB2 ASP- 83 12.57 +/- 0.49 0.007% * 0.2757% (0.31 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASP- 83 15.05 +/- 0.34 0.002% * 0.5125% (0.58 0.02 0.02) = 0.000% HA ASP- 54 - HB2 ASP- 83 26.55 +/- 0.49 0.000% * 0.6190% (0.70 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.34, 2.87, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 3.88, residual support = 36.8: O HN ASP- 83 - HB2 ASP- 83 3.11 +/- 0.41 93.555% * 96.6216% (0.76 3.88 36.78) = 99.972% kept HN ASN 88 - HB2 ASP- 83 5.57 +/- 0.99 5.734% * 0.4161% (0.64 0.02 10.80) = 0.026% HN VAL 39 - HB2 ASP- 83 7.48 +/- 0.73 0.636% * 0.2234% (0.34 0.02 10.00) = 0.002% HN THR 11 - HB2 ASP- 83 10.66 +/- 0.48 0.066% * 0.2621% (0.40 0.02 0.02) = 0.000% HN GLU- 101 - HB2 ASP- 83 21.66 +/- 4.83 0.003% * 0.4982% (0.76 0.02 0.02) = 0.000% HN LEU 28 - HB2 ASP- 83 17.96 +/- 0.43 0.003% * 0.2621% (0.40 0.02 0.02) = 0.000% HN ASP- 105 - HB2 ASP- 83 27.41 +/- 8.74 0.002% * 0.4161% (0.64 0.02 0.02) = 0.000% HN GLN 56 - HB2 ASP- 83 22.95 +/- 0.47 0.001% * 0.3422% (0.52 0.02 0.02) = 0.000% HN GLU- 3 - HB2 ASP- 83 30.16 +/- 0.54 0.000% * 0.4599% (0.70 0.02 0.02) = 0.000% HN ASP- 112 - HB2 ASP- 83 43.50 +/-11.01 0.000% * 0.4982% (0.76 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.674, support = 4.09, residual support = 16.6: HN VAL 84 - HB2 ASP- 83 3.93 +/- 0.40 53.528% * 53.1457% (0.61 4.67 19.74) = 58.295% kept HN THR 85 - HB2 ASP- 83 4.10 +/- 0.55 43.491% * 46.7909% (0.76 3.29 12.12) = 41.701% kept HN VAL 82 - HB2 ASP- 83 6.67 +/- 0.28 2.981% * 0.0633% (0.17 0.02 25.93) = 0.004% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2653 (8.34, 2.45, 41.54 ppm): 30 chemical-shift based assignments, quality = 0.769, support = 3.89, residual support = 36.8: O HN ASP- 83 - HB3 ASP- 83 2.45 +/- 0.31 93.497% * 95.0449% (0.77 3.89 36.78) = 99.978% kept HN ASN 88 - HB3 ASP- 83 4.82 +/- 0.83 4.374% * 0.4078% (0.64 0.02 10.80) = 0.020% HN GLN 56 - HB3 ASP- 54 5.39 +/- 0.57 1.281% * 0.0749% (0.12 0.02 5.78) = 0.001% HN ASN 88 - HB3 ASP- 90 6.39 +/- 0.94 0.703% * 0.0854% (0.13 0.02 1.87) = 0.001% HN VAL 39 - HB3 ASP- 83 7.93 +/- 0.59 0.094% * 0.2189% (0.34 0.02 10.00) = 0.000% HN THR 11 - HB3 ASP- 83 10.08 +/- 0.54 0.021% * 0.2568% (0.40 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 90 10.60 +/- 1.09 0.024% * 0.1023% (0.16 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 83 18.47 +/- 0.45 0.001% * 0.2568% (0.40 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 83 28.57 +/- 8.74 0.000% * 0.4078% (0.64 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 83 22.85 +/- 4.78 0.000% * 0.4882% (0.77 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 83 22.30 +/- 0.40 0.000% * 0.3353% (0.53 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 90 16.97 +/- 0.88 0.001% * 0.0538% (0.08 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 90 17.04 +/- 1.13 0.001% * 0.0459% (0.07 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 90 25.43 +/- 4.78 0.000% * 0.1023% (0.16 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 54 20.18 +/- 0.49 0.000% * 0.0574% (0.09 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 90 20.07 +/- 0.99 0.000% * 0.0538% (0.08 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 90 21.92 +/- 2.75 0.000% * 0.0703% (0.11 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 83 30.55 +/- 0.55 0.000% * 0.4507% (0.71 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 54 25.24 +/- 0.56 0.000% * 0.1091% (0.17 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 54 24.99 +/- 0.85 0.000% * 0.1007% (0.16 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 54 23.58 +/- 0.34 0.000% * 0.0574% (0.09 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 83 44.31 +/-11.33 0.000% * 0.4882% (0.77 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 90 33.91 +/- 7.19 0.000% * 0.0854% (0.13 0.02 0.02) = 0.000% HN ASN 88 - HB3 ASP- 54 27.45 +/- 1.52 0.000% * 0.0911% (0.14 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 54 26.40 +/- 0.41 0.000% * 0.0489% (0.08 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 90 34.15 +/- 1.34 0.000% * 0.0944% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 54 40.93 +/- 2.74 0.000% * 0.1091% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 90 50.96 +/- 9.67 0.000% * 0.1023% (0.16 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 54 47.91 +/- 6.13 0.000% * 0.0911% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 54 60.27 +/-12.84 0.000% * 0.1091% (0.17 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2654 (8.65, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 4.24, residual support = 17.4: HN VAL 84 - HB3 ASP- 83 4.34 +/- 0.23 56.186% * 61.4811% (0.76 4.65 19.74) = 69.130% kept HN THR 85 - HB3 ASP- 83 4.63 +/- 0.55 40.266% * 38.3042% (0.67 3.31 12.12) = 30.867% kept HN THR 85 - HB3 ASP- 90 8.70 +/- 2.01 2.219% * 0.0485% (0.14 0.02 0.02) = 0.002% HN VAL 84 - HB3 ASP- 90 8.88 +/- 1.63 1.328% * 0.0554% (0.16 0.02 0.02) = 0.001% HN VAL 84 - HB3 ASP- 54 27.10 +/- 0.65 0.001% * 0.0591% (0.17 0.02 0.02) = 0.000% HN THR 85 - HB3 ASP- 54 29.25 +/- 0.74 0.001% * 0.0517% (0.15 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2655 (8.65, 4.17, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.898, support = 4.88, residual support = 50.3: O HN VAL 84 - HA VAL 84 2.88 +/- 0.04 76.486% * 42.5553% (0.89 4.50 59.65) = 70.672% kept O HN THR 85 - HA VAL 84 3.52 +/- 0.10 23.514% * 57.4447% (0.93 5.81 27.93) = 29.328% kept Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2656 (0.85, 4.17, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.793, support = 3.83, residual support = 59.6: O T QG2 VAL 84 - HA VAL 84 2.55 +/- 0.14 67.757% * 38.4372% (0.70 3.59 59.65) = 57.925% kept O T QG1 VAL 84 - HA VAL 84 2.93 +/- 0.34 31.893% * 59.3131% (0.93 4.17 59.65) = 42.073% kept QG2 VAL 39 - HA VAL 84 6.34 +/- 0.23 0.308% * 0.2722% (0.89 0.02 0.02) = 0.002% QG2 THR 10 - HA VAL 84 10.94 +/- 0.26 0.012% * 0.2155% (0.70 0.02 0.02) = 0.000% QG2 ILE 9 - HA VAL 84 11.45 +/- 0.34 0.009% * 0.2790% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 84 11.12 +/- 0.27 0.010% * 0.2026% (0.66 0.02 0.02) = 0.000% QD1 ILE 9 - HA VAL 84 13.18 +/- 0.32 0.004% * 0.2923% (0.95 0.02 0.02) = 0.000% T QD2 LEU 37 - HA VAL 84 13.14 +/- 0.62 0.004% * 0.2645% (0.86 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 84 16.89 +/- 0.42 0.001% * 0.2790% (0.91 0.02 0.02) = 0.000% QD1 LEU 50 - HA VAL 84 15.97 +/- 0.38 0.001% * 0.1789% (0.58 0.02 0.02) = 0.000% QD1 LEU 7 - HA VAL 84 16.36 +/- 0.90 0.001% * 0.1107% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 84 19.92 +/- 0.51 0.000% * 0.1552% (0.50 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2658 (0.68, 4.17, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 0.0195, residual support = 2.78: QG1 VAL 82 - HA VAL 84 4.45 +/- 0.54 94.960% * 26.2783% (0.50 0.02 2.85) = 97.748% kept QD1 ILE 48 - HA VAL 84 7.97 +/- 0.35 3.504% * 11.1200% (0.21 0.02 0.02) = 1.526% QG2 THR 10 - HA VAL 84 10.94 +/- 0.26 0.503% * 13.6971% (0.26 0.02 0.02) = 0.270% QD1 LEU 31 - HA VAL 84 11.56 +/- 0.73 0.386% * 17.0374% (0.33 0.02 0.02) = 0.258% QD1 LEU 57 - HA VAL 84 11.89 +/- 0.83 0.339% * 7.7066% (0.15 0.02 0.02) = 0.102% QD1 ILE 79 - HA VAL 84 12.34 +/- 0.36 0.247% * 7.7066% (0.15 0.02 0.02) = 0.075% QG2 VAL 73 - HA VAL 84 16.00 +/- 0.47 0.055% * 8.7473% (0.17 0.02 0.02) = 0.019% QG2 VAL 4 - HA VAL 84 23.59 +/- 0.39 0.005% * 7.7066% (0.15 0.02 0.02) = 0.002% Distance limit 3.90 A violated in 17 structures by 0.55 A, eliminated. Peak unassigned. Peak 2659 (0.97, 2.26, 31.51 ppm): 5 chemical-shift based assignments, quality = 0.348, support = 0.0194, residual support = 3.73: QG2 THR 41 - HB VAL 84 5.68 +/- 0.87 91.577% * 16.0374% (0.33 0.02 4.32) = 86.277% kept QG2 VAL 43 - HB VAL 84 8.89 +/- 0.77 6.540% * 28.1386% (0.58 0.02 0.02) = 10.810% kept QG2 THR 10 - HB VAL 84 11.92 +/- 0.36 1.495% * 29.6263% (0.61 0.02 0.02) = 2.602% HG LEU 57 - HB VAL 84 15.36 +/- 1.00 0.375% * 13.6661% (0.28 0.02 0.02) = 0.301% HG3 ARG+ 74 - HB VAL 84 25.78 +/- 0.51 0.014% * 12.5316% (0.26 0.02 0.02) = 0.010% Distance limit 4.70 A violated in 14 structures by 1.01 A, eliminated. Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 12 chemical-shift based assignments, quality = 0.547, support = 4.03, residual support = 59.6: O T QG1 VAL 84 - HB VAL 84 2.11 +/- 0.01 50.285% * 59.2597% (0.61 4.25 59.65) = 60.886% kept O T QG2 VAL 84 - HB VAL 84 2.12 +/- 0.02 49.673% * 38.5378% (0.46 3.68 59.65) = 39.114% kept QG2 VAL 39 - HB VAL 84 7.28 +/- 0.48 0.033% * 0.2665% (0.58 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 11.09 +/- 0.15 0.002% * 0.1983% (0.43 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 11.99 +/- 0.40 0.002% * 0.2731% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 84 11.92 +/- 0.36 0.002% * 0.2109% (0.46 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 13.21 +/- 1.21 0.001% * 0.2589% (0.56 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.39 +/- 0.29 0.001% * 0.2862% (0.62 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 16.25 +/- 0.36 0.000% * 0.2731% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 84 15.62 +/- 0.39 0.000% * 0.1751% (0.38 0.02 0.02) = 0.000% QD1 LEU 7 - HB VAL 84 16.10 +/- 0.82 0.000% * 0.1084% (0.24 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 18.61 +/- 0.50 0.000% * 0.1519% (0.33 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2661 (0.83, 2.26, 31.51 ppm): 11 chemical-shift based assignments, quality = 0.421, support = 3.92, residual support = 59.6: O T QG2 VAL 84 - HB VAL 84 2.12 +/- 0.02 49.673% * 57.5714% (0.50 3.68 59.65) = 58.411% kept O T QG1 VAL 84 - HB VAL 84 2.11 +/- 0.01 50.284% * 40.4915% (0.31 4.25 59.65) = 41.588% kept QG2 VAL 39 - HB VAL 84 7.28 +/- 0.48 0.033% * 0.2215% (0.36 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 11.09 +/- 0.15 0.002% * 0.3267% (0.52 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 84 11.69 +/- 0.82 0.002% * 0.2530% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 84 11.92 +/- 0.36 0.002% * 0.2615% (0.42 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 11.99 +/- 0.40 0.002% * 0.2058% (0.33 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.39 +/- 0.29 0.001% * 0.1608% (0.26 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 13.21 +/- 1.21 0.001% * 0.0604% (0.10 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 18.61 +/- 0.50 0.000% * 0.3700% (0.59 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 16.25 +/- 0.36 0.000% * 0.0774% (0.12 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2662 (0.69, 2.26, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.472, support = 0.0197, residual support = 2.8: QG1 VAL 82 - HB VAL 84 5.43 +/- 0.47 95.377% * 30.6494% (0.48 0.02 2.85) = 98.405% kept QD1 LEU 31 - HB VAL 84 11.04 +/- 0.69 1.735% * 7.0236% (0.11 0.02 0.02) = 0.410% QD1 LEU 57 - HB VAL 84 12.14 +/- 1.26 0.895% * 12.3783% (0.19 0.02 0.02) = 0.373% QD1 ILE 79 - HB VAL 84 12.11 +/- 0.21 0.863% * 12.3783% (0.19 0.02 0.02) = 0.360% QG2 THR 10 - HB VAL 84 11.92 +/- 0.36 0.915% * 11.5119% (0.18 0.02 0.02) = 0.355% QG2 VAL 73 - HB VAL 84 15.57 +/- 0.43 0.196% * 13.6802% (0.21 0.02 0.02) = 0.090% QG2 VAL 4 - HB VAL 84 23.13 +/- 0.40 0.018% * 12.3783% (0.19 0.02 0.02) = 0.008% Distance limit 4.53 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 2663 (3.87, 0.85, 63.55 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 56.7: HB3 SER 45 - QG1 VAL 84 2.51 +/- 0.54 99.470% * 97.0350% (0.80 5.57 56.68) = 99.998% kept T HB THR 41 - QG1 VAL 84 6.69 +/- 0.57 0.365% * 0.4309% (0.99 0.02 4.32) = 0.002% QB SER 95 - QG1 VAL 84 9.31 +/- 0.66 0.061% * 0.4309% (0.99 0.02 0.02) = 0.000% T HA VAL 39 - QG1 VAL 84 10.15 +/- 0.49 0.033% * 0.4348% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 84 10.30 +/- 0.72 0.028% * 0.1209% (0.28 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 84 17.30 +/- 5.04 0.012% * 0.1084% (0.25 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 84 11.22 +/- 0.59 0.020% * 0.0588% (0.14 0.02 0.02) = 0.000% T HA LEU 68 - QG1 VAL 84 16.14 +/- 0.42 0.002% * 0.3481% (0.80 0.02 0.02) = 0.000% HA VAL 38 - QG1 VAL 84 13.07 +/- 0.55 0.007% * 0.0968% (0.22 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 84 19.00 +/- 0.52 0.001% * 0.3899% (0.90 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 84 19.41 +/- 0.29 0.001% * 0.1342% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 84 30.53 +/- 6.11 0.000% * 0.4113% (0.95 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2664 (3.87, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 6.71, residual support = 56.7: HB3 SER 45 - QG2 VAL 84 4.07 +/- 0.19 88.214% * 97.9806% (0.89 6.71 56.68) = 99.965% kept T HB THR 41 - QG2 VAL 84 6.03 +/- 0.28 8.922% * 0.2626% (0.80 0.02 4.32) = 0.027% T HA VAL 39 - QG2 VAL 84 8.52 +/- 0.28 1.081% * 0.2794% (0.85 0.02 0.02) = 0.003% QB SER 95 - QG2 VAL 84 8.94 +/- 0.60 0.868% * 0.2626% (0.80 0.02 0.02) = 0.003% HA LYS+ 33 - QG2 VAL 84 9.29 +/- 0.36 0.656% * 0.1474% (0.45 0.02 0.02) = 0.001% HA VAL 38 - QG2 VAL 84 11.47 +/- 0.26 0.181% * 0.1245% (0.38 0.02 0.02) = 0.000% T HA LEU 68 - QG2 VAL 84 14.39 +/- 0.33 0.047% * 0.2921% (0.89 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 84 17.62 +/- 0.39 0.014% * 0.3020% (0.92 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 84 17.13 +/- 0.30 0.016% * 0.0467% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 84 30.89 +/- 6.14 0.001% * 0.3020% (0.92 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.501, support = 4.95, residual support = 47.6: O HN VAL 84 - HB VAL 84 3.19 +/- 0.55 71.239% * 38.7976% (0.43 4.76 59.65) = 61.952% kept HN THR 85 - HB VAL 84 3.82 +/- 0.84 27.767% * 61.1292% (0.62 5.25 27.93) = 38.046% kept HN VAL 82 - HB VAL 84 6.96 +/- 0.14 0.993% * 0.0733% (0.19 0.02 2.85) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2666 (8.64, 0.85, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 5.85, residual support = 37.6: HN THR 85 - QG1 VAL 84 2.74 +/- 0.52 56.965% * 62.8801% (0.98 6.15 27.93) = 69.396% kept HN VAL 84 - QG1 VAL 84 2.88 +/- 0.56 42.630% * 37.0556% (0.69 5.18 59.65) = 30.604% kept HN VAL 82 - QG1 VAL 84 6.57 +/- 0.21 0.405% * 0.0643% (0.31 0.02 2.85) = 0.001% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2667 (8.65, 0.83, 60.63 ppm): 3 chemical-shift based assignments, quality = 0.75, support = 4.33, residual support = 57.8: HN VAL 84 - QG2 VAL 84 2.04 +/- 0.31 95.202% * 33.3825% (0.74 4.18 59.65) = 94.106% kept HN THR 85 - QG2 VAL 84 3.72 +/- 0.17 2.989% * 66.5731% (0.92 6.68 27.93) = 5.892% kept HN VAL 82 - QG2 VAL 84 4.08 +/- 0.16 1.809% * 0.0444% (0.21 0.02 2.85) = 0.002% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2668 (9.06, 0.83, 60.63 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 9.37, residual support = 50.0: HN ARG+ 47 - QG2 VAL 84 2.34 +/- 0.16 100.000% *100.0000% (0.89 9.37 50.01) = 100.000% kept Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2669 (3.87, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 4.16, residual support = 29.5: T HB3 SER 45 - QG2 THR 85 3.28 +/- 0.59 73.393% * 96.7221% (0.94 4.16 29.53) = 99.836% kept HB THR 41 - QG2 THR 85 4.20 +/- 0.68 26.139% * 0.4404% (0.89 0.02 0.02) = 0.162% HA VAL 39 - QG2 THR 85 8.62 +/- 0.60 0.294% * 0.4645% (0.94 0.02 0.02) = 0.002% HA LYS+ 33 - QG2 THR 85 10.43 +/- 0.42 0.090% * 0.2201% (0.45 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 85 12.72 +/- 0.93 0.025% * 0.4404% (0.89 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 85 11.45 +/- 0.59 0.052% * 0.1843% (0.37 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 85 19.42 +/- 0.48 0.002% * 0.4645% (0.94 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 85 22.06 +/- 0.56 0.001% * 0.4867% (0.99 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 85 28.02 +/- 6.99 0.001% * 0.4910% (1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 85 19.35 +/- 0.71 0.002% * 0.0860% (0.17 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2670 (4.21, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.601, support = 3.67, residual support = 34.3: O T HB THR 85 - QG2 THR 85 2.16 +/- 0.01 88.707% * 52.6075% (0.61 3.70 34.33) = 90.244% kept O T HA THR 85 - QG2 THR 85 3.11 +/- 0.22 11.244% * 44.8630% (0.56 3.38 34.33) = 9.755% kept HA LYS+ 92 - QG2 THR 85 9.96 +/- 1.68 0.027% * 0.4327% (0.92 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 85 14.72 +/- 4.18 0.007% * 0.4327% (0.92 0.02 0.02) = 0.000% HA GLU- 101 - QG2 THR 85 15.62 +/- 4.94 0.013% * 0.0634% (0.14 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 85 23.26 +/- 0.43 0.000% * 0.3915% (0.83 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 85 27.23 +/- 0.57 0.000% * 0.4327% (0.92 0.02 0.02) = 0.000% HA THR 2 - QG2 THR 85 27.63 +/- 0.46 0.000% * 0.4066% (0.87 0.02 0.02) = 0.000% HA GLU- 3 - QG2 THR 85 26.81 +/- 0.39 0.000% * 0.1599% (0.34 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 85 45.29 +/- 7.78 0.000% * 0.2101% (0.45 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2671 (8.20, 1.22, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.605, support = 5.22, residual support = 46.8: HN GLY 86 - QG2 THR 85 2.89 +/- 0.43 91.509% * 97.5896% (0.61 5.22 46.86) = 99.967% kept HN GLY 87 - QG2 THR 85 4.44 +/- 0.14 7.937% * 0.3490% (0.56 0.02 6.04) = 0.031% HN ASP- 93 - QG2 THR 85 10.10 +/- 1.67 0.469% * 0.2763% (0.45 0.02 0.02) = 0.001% HN LYS+ 99 - QG2 THR 85 14.56 +/- 3.37 0.043% * 0.1537% (0.25 0.02 0.02) = 0.000% HN GLY 64 - QG2 THR 85 14.78 +/- 0.82 0.011% * 0.3739% (0.61 0.02 0.02) = 0.000% HN MET 96 - QG2 THR 85 14.10 +/- 1.37 0.020% * 0.1902% (0.31 0.02 0.02) = 0.000% HN LEU 31 - QG2 THR 85 14.27 +/- 0.44 0.009% * 0.3987% (0.65 0.02 0.02) = 0.000% HN GLY 108 - QG2 THR 85 27.55 +/- 7.39 0.002% * 0.1537% (0.25 0.02 0.02) = 0.000% HN ARG+ 115 - QG2 THR 85 42.17 +/- 7.96 0.000% * 0.5149% (0.83 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2672 (8.64, 1.22, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.93, residual support = 34.3: HN THR 85 - QG2 THR 85 2.51 +/- 0.43 94.768% * 99.5900% (1.00 4.93 34.33) = 99.983% kept HN VAL 84 - QG2 THR 85 4.10 +/- 0.60 5.148% * 0.3091% (0.76 0.02 27.93) = 0.017% HN VAL 82 - QG2 THR 85 8.34 +/- 0.43 0.084% * 0.1009% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2673 (1.06, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 6.61, residual support = 169.7: O T HB3 LEU 50 - HB2 LEU 50 1.75 +/- 0.00 99.973% * 99.2219% (0.88 6.61 169.65) = 100.000% kept QD2 LEU 71 - HB2 LEU 50 7.32 +/- 0.21 0.019% * 0.3002% (0.88 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 9.34 +/- 0.26 0.004% * 0.2954% (0.86 0.02 0.02) = 0.000% QB ALA 81 - HB2 LEU 50 9.71 +/- 0.21 0.003% * 0.1825% (0.53 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.38, 1.84, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 6.04, residual support = 46.8: T HB3 LYS+ 58 - HB2 LEU 50 1.91 +/- 0.07 99.948% * 98.5471% (0.70 6.04 46.81) = 100.000% kept HG LEU 28 - HB2 LEU 50 8.84 +/- 0.68 0.011% * 0.3752% (0.81 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 50 7.94 +/- 0.22 0.020% * 0.1979% (0.43 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LEU 50 8.96 +/- 0.34 0.010% * 0.1979% (0.43 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 9.34 +/- 0.26 0.008% * 0.0914% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 50 10.86 +/- 0.67 0.003% * 0.1130% (0.24 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 50 40.96 +/- 7.73 0.000% * 0.1130% (0.24 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 50 61.22 +/-14.32 0.000% * 0.3646% (0.79 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2675 (1.38, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.713, support = 5.27, residual support = 46.8: HB3 LYS+ 58 - HB3 LEU 50 3.46 +/- 0.13 96.607% * 98.3407% (0.71 5.27 46.81) = 99.991% kept HG LEU 28 - HB3 LEU 50 7.31 +/- 0.65 1.255% * 0.3986% (0.76 0.02 0.02) = 0.005% HB3 LEU 7 - HB3 LEU 50 7.08 +/- 0.22 1.348% * 0.1889% (0.36 0.02 0.02) = 0.003% HB2 ARG+ 74 - HB3 LEU 50 9.34 +/- 0.31 0.256% * 0.2601% (0.50 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LEU 50 9.03 +/- 0.27 0.312% * 0.1016% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LEU 50 10.05 +/- 0.65 0.171% * 0.1023% (0.20 0.02 0.02) = 0.000% QB ALA 65 - HB3 LEU 50 12.22 +/- 0.17 0.051% * 0.0709% (0.14 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LEU 50 39.61 +/- 7.65 0.000% * 0.1023% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 LEU 50 60.24 +/-13.94 0.000% * 0.4346% (0.83 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2676 (1.84, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 6.61, residual support = 169.7: O T HB2 LEU 50 - HB3 LEU 50 1.75 +/- 0.00 99.608% * 98.5610% (0.87 6.61 169.65) = 100.000% kept HB2 LYS+ 58 - HB3 LEU 50 4.48 +/- 0.25 0.382% * 0.0929% (0.27 0.02 46.81) = 0.000% QB LYS+ 32 - HB3 LEU 50 9.99 +/- 0.38 0.003% * 0.2067% (0.60 0.02 0.02) = 0.000% HG LEU 35 - HB3 LEU 50 10.32 +/- 0.72 0.003% * 0.1703% (0.50 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB3 LEU 50 11.79 +/- 0.42 0.001% * 0.2846% (0.83 0.02 0.02) = 0.000% HB2 LEU 35 - HB3 LEU 50 11.49 +/- 0.44 0.001% * 0.1703% (0.50 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 50 12.72 +/- 0.28 0.001% * 0.2067% (0.60 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LEU 50 13.22 +/- 0.75 0.001% * 0.1129% (0.33 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 50 15.84 +/- 0.66 0.000% * 0.1946% (0.57 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2677 (0.63, 4.04, 51.25 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 4.49, residual support = 27.3: QG1 VAL 4 - HD2 PRO 23 3.67 +/- 0.17 96.636% * 99.2421% (0.49 4.49 27.32) = 99.990% kept QB ALA 24 - HD2 PRO 23 6.86 +/- 0.01 2.346% * 0.3697% (0.41 0.02 24.69) = 0.009% QD1 LEU 31 - HD2 PRO 23 8.15 +/- 0.47 0.871% * 0.1230% (0.14 0.02 0.30) = 0.001% QD1 ILE 48 - HD2 PRO 23 11.11 +/- 0.38 0.130% * 0.1819% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HD2 PRO 23 15.67 +/- 0.21 0.017% * 0.0832% (0.09 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2678 (1.39, 4.29, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.394, support = 3.42, residual support = 35.7: HG LEU 28 - HB2 SER 27 5.98 +/- 0.84 23.453% * 85.2941% (0.35 4.56 49.01) = 72.661% kept QB ALA 65 - HB2 SER 27 4.79 +/- 0.18 64.808% * 11.5725% (0.52 0.41 0.51) = 27.242% kept HG3 LYS+ 66 - HB2 SER 27 6.42 +/- 0.36 11.605% * 0.2220% (0.21 0.02 0.57) = 0.094% HB3 LYS+ 58 - HB2 SER 27 15.42 +/- 0.47 0.058% * 0.8714% (0.81 0.02 0.02) = 0.002% HB2 ARG+ 74 - HB2 SER 27 16.37 +/- 0.35 0.040% * 0.9775% (0.90 0.02 0.02) = 0.001% QG2 THR 10 - HB2 SER 27 16.71 +/- 0.49 0.035% * 0.1975% (0.18 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 SER 27 56.16 +/-11.52 0.000% * 0.8650% (0.80 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2679 (5.16, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.434, support = 0.02, residual support = 0.02: HA PHE 51 - HG2 ARG+ 47 13.55 +/- 0.45 79.095% * 37.7541% (0.36 0.02 0.02) = 69.650% kept HA LEU 7 - HG2 ARG+ 47 16.93 +/- 0.43 20.905% * 62.2459% (0.60 0.02 0.02) = 30.350% kept Distance limit 5.37 A violated in 20 structures by 7.66 A, eliminated. Peak unassigned. Peak 2680 (4.53, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 6.23, residual support = 56.7: T HA SER 45 - QG2 VAL 84 3.31 +/- 0.18 85.826% * 98.1677% (0.90 6.23 56.68) = 99.958% kept HA PHE 91 - QG2 VAL 84 5.25 +/- 0.84 9.350% * 0.3104% (0.89 0.02 1.50) = 0.034% HA ASP- 93 - QG2 VAL 84 6.28 +/- 0.81 3.444% * 0.0993% (0.28 0.02 0.02) = 0.004% HA THR 41 - QG2 VAL 84 7.48 +/- 0.25 0.675% * 0.2790% (0.80 0.02 4.32) = 0.002% HB THR 11 - QG2 VAL 84 7.73 +/- 0.23 0.561% * 0.1442% (0.41 0.02 0.02) = 0.001% HB THR 10 - QG2 VAL 84 11.06 +/- 0.25 0.066% * 0.1097% (0.31 0.02 0.02) = 0.000% T HA TYR 100 - QG2 VAL 84 16.31 +/- 3.44 0.019% * 0.1951% (0.56 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 84 12.04 +/- 1.19 0.049% * 0.0716% (0.21 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 VAL 84 15.87 +/- 0.26 0.007% * 0.3188% (0.91 0.02 0.02) = 0.000% HA PRO 23 - QG2 VAL 84 18.55 +/- 0.32 0.003% * 0.3043% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2681 (4.18, 4.18, 63.55 ppm): 1 diagonal assignment: * HA THR 85 - HA THR 85 (0.20) kept Peak 2682 (8.65, 4.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.21, support = 4.59, residual support = 34.3: O HN THR 85 - HA THR 85 2.87 +/- 0.05 96.088% * 99.5564% (0.21 4.59 34.33) = 99.986% kept HN VAL 84 - HA THR 85 4.92 +/- 0.18 3.865% * 0.3471% (0.17 0.02 27.93) = 0.014% HN VAL 82 - HA THR 85 10.24 +/- 0.17 0.047% * 0.0965% (0.05 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2683 (8.19, 4.18, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.197, support = 3.72, residual support = 32.5: O HN GLY 86 - HA THR 85 3.40 +/- 0.06 48.862% * 64.9268% (0.20 4.45 46.86) = 64.854% kept HN GLY 87 - HA THR 85 3.38 +/- 0.22 50.996% * 33.7128% (0.19 2.37 6.04) = 35.145% kept HN ASP- 93 - HA THR 85 9.90 +/- 1.41 0.119% * 0.0476% (0.03 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 85 17.65 +/- 4.33 0.013% * 0.1869% (0.13 0.02 0.02) = 0.000% HN MET 96 - HA THR 85 16.11 +/- 1.24 0.005% * 0.2117% (0.14 0.02 0.02) = 0.000% HN GLY 64 - HA THR 85 17.16 +/- 0.60 0.003% * 0.2916% (0.20 0.02 0.02) = 0.000% HN LEU 31 - HA THR 85 17.97 +/- 0.45 0.002% * 0.2975% (0.20 0.02 0.02) = 0.000% HN GLY 108 - HA THR 85 35.36 +/- 8.56 0.000% * 0.1869% (0.13 0.02 0.02) = 0.000% HN ARG+ 115 - HA THR 85 52.80 +/- 9.55 0.000% * 0.1382% (0.09 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2684 (1.23, 4.18, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.188, support = 3.38, residual support = 34.3: O T QG2 THR 85 - HA THR 85 3.11 +/- 0.22 99.983% * 99.0222% (0.19 3.38 34.33) = 100.000% kept QG2 THR 10 - HA THR 85 14.48 +/- 0.22 0.011% * 0.3838% (0.12 0.02 0.02) = 0.000% HB3 LEU 61 - HA THR 85 17.94 +/- 0.65 0.003% * 0.4486% (0.14 0.02 0.02) = 0.000% HG LEU 31 - HA THR 85 17.37 +/- 1.04 0.004% * 0.1454% (0.05 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2685 (8.18, 3.93, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.705, support = 2.26, residual support = 4.61: O HN GLY 86 - QA GLY 86 2.22 +/- 0.02 44.760% * 50.8126% (0.76 2.50 5.56) = 79.096% kept O HN GLY 87 - QA GLY 87 2.21 +/- 0.04 46.618% * 6.9457% (0.26 1.00 1.37) = 11.261% kept O HN GLY 87 - QA GLY 86 2.98 +/- 0.01 7.807% * 35.5027% (0.78 1.71 0.59) = 9.639% kept HN GLY 86 - QA GLY 87 4.36 +/- 0.13 0.813% * 0.1356% (0.25 0.02 0.59) = 0.004% HN LYS+ 99 - QA GLY 86 19.20 +/- 3.53 0.000% * 0.4244% (0.79 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 17.24 +/- 0.25 0.000% * 0.3978% (0.74 0.02 0.02) = 0.000% HN MET 96 - QA GLY 86 17.87 +/- 1.20 0.000% * 0.4358% (0.82 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 17.42 +/- 0.57 0.000% * 0.3943% (0.74 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 17.81 +/- 0.59 0.000% * 0.4059% (0.76 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 86 29.84 +/- 9.08 0.000% * 0.1808% (0.34 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 19.57 +/- 0.85 0.000% * 0.4095% (0.77 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 20.02 +/- 3.99 0.000% * 0.1417% (0.27 0.02 0.02) = 0.000% HN MET 96 - QA GLY 87 17.73 +/- 1.20 0.000% * 0.1456% (0.27 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 17.86 +/- 0.70 0.000% * 0.1356% (0.25 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 32.21 +/- 9.03 0.000% * 0.4244% (0.79 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 18.92 +/- 0.55 0.000% * 0.1317% (0.25 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 26.31 +/- 0.87 0.000% * 0.4396% (0.82 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 27.04 +/- 0.37 0.000% * 0.4095% (0.77 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 28.28 +/- 0.59 0.000% * 0.4196% (0.78 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 87 32.76 +/- 8.56 0.000% * 0.0604% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 31.40 +/- 2.16 0.000% * 0.4281% (0.80 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 35.17 +/- 8.49 0.000% * 0.1417% (0.27 0.02 0.02) = 0.000% HN SER 113 - QA GLY 86 41.42 +/-10.06 0.000% * 0.1223% (0.23 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 46.55 +/- 9.20 0.000% * 0.4281% (0.80 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 76 44.19 +/- 8.60 0.000% * 0.1824% (0.34 0.02 0.02) = 0.000% HN SER 113 - QA GLY 87 44.31 +/- 9.82 0.000% * 0.0408% (0.08 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 76 53.62 +/-13.62 0.000% * 0.1233% (0.23 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 86 49.44 +/-10.17 0.000% * 0.0770% (0.14 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 76 60.82 +/-16.45 0.000% * 0.0777% (0.15 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 87 52.18 +/-10.04 0.000% * 0.0257% (0.05 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2686 (8.19, 3.95, 45.43 ppm): 27 chemical-shift based assignments, quality = 0.512, support = 1.71, residual support = 3.21: O HN GLY 87 - QA GLY 87 2.21 +/- 0.04 46.616% * 36.7741% (0.75 1.00 1.37) = 49.896% kept O HN GLY 86 - QA GLY 86 2.22 +/- 0.02 44.758% * 34.4966% (0.28 2.50 5.56) = 44.940% kept O HN GLY 87 - QA GLY 86 2.98 +/- 0.01 7.806% * 22.6487% (0.27 1.71 0.59) = 5.146% kept HN GLY 86 - QA GLY 87 4.36 +/- 0.13 0.813% * 0.7638% (0.77 0.02 0.59) = 0.018% HN ASP- 93 - QA GLY 87 11.03 +/- 0.60 0.003% * 0.1960% (0.20 0.02 0.02) = 0.000% HN ASP- 93 - QA GLY 86 12.42 +/- 1.14 0.002% * 0.0707% (0.07 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 17.86 +/- 0.70 0.000% * 0.7638% (0.77 0.02 0.02) = 0.000% HN MET 96 - QA GLY 87 17.73 +/- 1.20 0.000% * 0.4985% (0.51 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 20.02 +/- 3.99 0.000% * 0.4286% (0.43 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 18.92 +/- 0.55 0.000% * 0.7897% (0.80 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 17.42 +/- 0.57 0.000% * 0.2849% (0.29 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 17.81 +/- 0.59 0.000% * 0.2756% (0.28 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 86 19.20 +/- 3.53 0.000% * 0.1546% (0.16 0.02 0.02) = 0.000% HN MET 96 - QA GLY 86 17.87 +/- 1.20 0.000% * 0.1799% (0.18 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 17.24 +/- 0.25 0.000% * 0.0639% (0.06 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 32.21 +/- 9.03 0.000% * 0.1546% (0.16 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 35.17 +/- 8.49 0.000% * 0.4286% (0.43 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 19.57 +/- 0.85 0.000% * 0.0618% (0.06 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 27.04 +/- 0.37 0.000% * 0.0618% (0.06 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 26.31 +/- 0.87 0.000% * 0.0403% (0.04 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 28.28 +/- 0.59 0.000% * 0.0595% (0.06 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 87 49.71 +/-10.13 0.000% * 0.4985% (0.51 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 86 46.95 +/-10.28 0.000% * 0.1799% (0.18 0.02 0.02) = 0.000% HN ASP- 93 - HA2 GLY 76 26.39 +/- 0.80 0.000% * 0.0159% (0.02 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 31.40 +/- 2.16 0.000% * 0.0347% (0.04 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 46.55 +/- 9.20 0.000% * 0.0347% (0.04 0.02 0.02) = 0.000% HN ARG+ 115 - HA2 GLY 76 58.78 +/-15.77 0.000% * 0.0403% (0.04 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2689 (8.63, 3.93, 45.75 ppm): 18 chemical-shift based assignments, quality = 0.443, support = 2.07, residual support = 43.7: HN THR 85 - QA GLY 86 4.29 +/- 0.18 65.220% * 70.7779% (0.47 2.11 46.86) = 91.896% kept HN VAL 84 - QA GLY 86 5.37 +/- 0.29 18.076% * 22.3074% (0.18 1.69 8.08) = 8.027% kept HN THR 85 - QA GLY 87 5.84 +/- 0.19 10.552% * 0.2243% (0.16 0.02 6.04) = 0.047% HN VAL 82 - QA GLY 86 8.76 +/- 0.40 0.940% * 0.9498% (0.66 0.02 0.02) = 0.018% HN VAL 84 - QA GLY 87 6.77 +/- 0.32 4.609% * 0.0882% (0.06 0.02 2.07) = 0.008% HN VAL 82 - QA GLY 87 10.03 +/- 0.39 0.426% * 0.3172% (0.22 0.02 0.02) = 0.003% HN LEU 57 - HA2 GLY 76 13.93 +/- 0.46 0.057% * 0.2664% (0.18 0.02 0.02) = 0.000% HN LEU 61 - QA GLY 86 15.87 +/- 0.47 0.026% * 0.5774% (0.40 0.02 0.02) = 0.000% HN LEU 61 - HA2 GLY 76 16.13 +/- 0.21 0.023% * 0.5824% (0.40 0.02 0.02) = 0.000% HN VAL 82 - HA2 GLY 76 18.91 +/- 0.18 0.009% * 0.9581% (0.66 0.02 0.02) = 0.000% HN LEU 61 - QA GLY 87 15.32 +/- 0.92 0.036% * 0.1928% (0.13 0.02 0.02) = 0.000% HN MET 1 - HA2 GLY 76 19.34 +/- 1.01 0.008% * 0.6295% (0.44 0.02 0.02) = 0.000% HN LEU 57 - QA GLY 86 20.45 +/- 0.93 0.006% * 0.2641% (0.18 0.02 0.02) = 0.000% HN LEU 57 - QA GLY 87 19.34 +/- 1.44 0.009% * 0.0882% (0.06 0.02 0.02) = 0.000% HN THR 85 - HA2 GLY 76 26.51 +/- 0.24 0.001% * 0.6774% (0.47 0.02 0.02) = 0.000% HN VAL 84 - HA2 GLY 76 24.23 +/- 0.35 0.002% * 0.2664% (0.18 0.02 0.02) = 0.000% HN MET 1 - QA GLY 86 35.23 +/- 2.45 0.000% * 0.6241% (0.43 0.02 0.02) = 0.000% HN MET 1 - QA GLY 87 36.81 +/- 2.13 0.000% * 0.2084% (0.14 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2690 (8.31, 3.93, 45.75 ppm): 27 chemical-shift based assignments, quality = 0.242, support = 0.0173, residual support = 0.0173: HN ASP- 83 - QA GLY 86 5.27 +/- 0.45 85.391% * 3.0704% (0.28 0.02 0.02) = 86.352% kept HN GLN 56 - HA2 GLY 76 10.19 +/- 0.62 1.785% * 7.5843% (0.69 0.02 0.02) = 4.459% HN VAL 39 - QA GLY 86 10.32 +/- 0.65 1.532% * 8.8231% (0.81 0.02 0.02) = 4.451% HN ASP- 83 - QA GLY 87 7.63 +/- 0.25 9.917% * 1.0254% (0.09 0.02 0.02) = 3.349% HN VAL 39 - QA GLY 87 13.51 +/- 0.23 0.321% * 2.9466% (0.27 0.02 0.02) = 0.311% HN MET 102 - QA GLY 86 21.40 +/- 5.78 0.118% * 5.8230% (0.53 0.02 0.02) = 0.227% HN LEU 28 - HA2 GLY 76 17.47 +/- 0.30 0.070% * 8.5893% (0.78 0.02 0.02) = 0.199% HN GLU- 101 - QA GLY 86 20.69 +/- 4.78 0.113% * 3.0704% (0.28 0.02 0.02) = 0.115% HN LEU 28 - QA GLY 86 18.98 +/- 0.57 0.040% * 8.5149% (0.78 0.02 0.02) = 0.112% HN SER 103 - QA GLY 86 22.35 +/- 6.67 0.206% * 1.2182% (0.11 0.02 0.02) = 0.083% HN GLU- 3 - HA2 GLY 76 15.38 +/- 0.23 0.150% * 1.5902% (0.15 0.02 0.02) = 0.078% HN VAL 39 - HA2 GLY 76 20.69 +/- 0.36 0.025% * 8.9002% (0.81 0.02 0.02) = 0.073% HN MET 102 - QA GLY 87 23.24 +/- 5.81 0.062% * 1.9447% (0.18 0.02 0.02) = 0.040% HN GLN 56 - QA GLY 86 22.45 +/- 0.70 0.015% * 7.5186% (0.69 0.02 0.02) = 0.038% HN LEU 28 - QA GLY 87 19.67 +/- 0.63 0.036% * 2.8437% (0.26 0.02 0.02) = 0.034% HN GLU- 101 - QA GLY 87 22.25 +/- 5.04 0.072% * 1.0254% (0.09 0.02 0.02) = 0.024% HN GLN 56 - QA GLY 87 21.95 +/- 1.15 0.020% * 2.5110% (0.23 0.02 0.02) = 0.016% HN ASP- 83 - HA2 GLY 76 22.49 +/- 0.22 0.015% * 3.0973% (0.28 0.02 0.02) = 0.015% HN SER 103 - QA GLY 87 24.54 +/- 6.64 0.099% * 0.4068% (0.04 0.02 0.02) = 0.013% HN MET 102 - HA2 GLY 76 35.96 +/- 3.97 0.001% * 5.8739% (0.54 0.02 0.02) = 0.003% HN ASP- 112 - QA GLY 86 40.24 +/- 9.97 0.002% * 3.0704% (0.28 0.02 0.02) = 0.002% HN GLU- 101 - HA2 GLY 76 34.91 +/- 2.72 0.001% * 3.0973% (0.28 0.02 0.02) = 0.001% HN GLU- 3 - QA GLY 86 30.46 +/- 0.59 0.002% * 1.5764% (0.14 0.02 0.02) = 0.001% HN ASP- 112 - HA2 GLY 76 52.64 +/-13.18 0.001% * 3.0973% (0.28 0.02 0.02) = 0.001% HN SER 103 - HA2 GLY 76 37.62 +/- 4.22 0.001% * 1.2288% (0.11 0.02 0.02) = 0.000% HN ASP- 112 - QA GLY 87 43.15 +/- 9.71 0.001% * 1.0254% (0.09 0.02 0.02) = 0.000% HN GLU- 3 - QA GLY 87 31.90 +/- 0.60 0.002% * 0.5265% (0.05 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 20 structures by 1.00 A, eliminated. Peak unassigned. Peak 2691 (6.91, 2.77, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 51.5: O HD22 ASN 88 - QB ASN 88 2.72 +/- 0.52 99.981% * 99.2092% (0.96 3.44 51.49) = 100.000% kept HN GLY 59 - QB ASN 88 13.13 +/- 0.88 0.011% * 0.3384% (0.56 0.02 0.02) = 0.000% QD TYR 22 - QB ASN 88 15.78 +/- 0.38 0.004% * 0.2680% (0.45 0.02 0.02) = 0.000% QD TYR 77 - QB ASN 88 15.96 +/- 0.63 0.004% * 0.1845% (0.31 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2692 (8.33, 2.77, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.719, support = 3.83, residual support = 46.2: O HN ASN 88 - QB ASN 88 2.61 +/- 0.14 83.306% * 55.7473% (0.68 4.08 51.49) = 86.962% kept HN ASP- 83 - QB ASN 88 3.62 +/- 0.51 16.619% * 41.8960% (0.96 2.18 10.80) = 13.038% kept HN THR 11 - QB ASN 88 9.16 +/- 0.33 0.046% * 0.1494% (0.37 0.02 0.02) = 0.000% HN VAL 39 - QB ASN 88 10.07 +/- 0.22 0.026% * 0.2414% (0.60 0.02 2.59) = 0.000% HN GLN 56 - QB ASN 88 17.33 +/- 0.85 0.001% * 0.3324% (0.83 0.02 0.02) = 0.000% HN LEU 28 - QB ASN 88 16.95 +/- 0.42 0.001% * 0.2734% (0.68 0.02 0.02) = 0.000% HN GLU- 101 - QB ASN 88 22.91 +/- 4.31 0.000% * 0.3841% (0.96 0.02 0.02) = 0.000% HN ASP- 105 - QB ASN 88 28.87 +/- 7.44 0.000% * 0.2734% (0.68 0.02 0.02) = 0.000% HN GLU- 3 - QB ASN 88 27.98 +/- 0.48 0.000% * 0.3187% (0.80 0.02 0.02) = 0.000% HN ASP- 112 - QB ASN 88 42.76 +/-10.19 0.000% * 0.3841% (0.96 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2693 (8.47, 2.77, 39.28 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 4.55, residual support = 14.4: HN GLU- 89 - QB ASN 88 3.40 +/- 0.03 99.891% * 99.3331% (0.99 4.55 14.36) = 100.000% kept HN ASP- 15 - QB ASN 88 11.85 +/- 0.21 0.056% * 0.2144% (0.48 0.02 0.02) = 0.000% HN GLU- 60 - QB ASN 88 12.37 +/- 0.90 0.050% * 0.0981% (0.22 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASN 88 22.34 +/- 0.56 0.001% * 0.2672% (0.60 0.02 0.02) = 0.000% HN LEU 68 - QB ASN 88 20.74 +/- 0.53 0.002% * 0.0872% (0.20 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2694 (7.62, 2.77, 39.28 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 51.5: O HD21 ASN 88 - QB ASN 88 2.73 +/- 0.51 99.980% * 98.6910% (0.96 3.44 51.49) = 100.000% kept HN PHE 16 - QB ASN 88 12.52 +/- 0.31 0.017% * 0.4084% (0.68 0.02 0.02) = 0.000% HN TYR 77 - QB ASN 88 19.24 +/- 0.63 0.001% * 0.4084% (0.68 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASN 88 20.39 +/- 1.49 0.001% * 0.2028% (0.34 0.02 0.02) = 0.000% HN ASP- 75 - QB ASN 88 22.62 +/- 0.60 0.001% * 0.2894% (0.48 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2695 (0.84, 2.77, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 1.33, residual support = 2.01: QG2 VAL 84 - QB ASN 88 4.50 +/- 0.30 57.195% * 35.1941% (0.99 1.31 1.81) = 61.892% kept QG2 VAL 39 - QB ASN 88 5.28 +/- 0.23 22.894% * 37.3107% (0.92 1.50 2.59) = 26.264% kept QG1 VAL 84 - QB ASN 88 5.61 +/- 0.34 15.735% * 24.3757% (0.86 1.04 1.81) = 11.793% kept QG2 THR 10 - QB ASN 88 7.80 +/- 0.40 2.276% * 0.3756% (0.69 0.02 0.02) = 0.026% QG2 ILE 9 - QB ASN 88 9.44 +/- 0.30 0.683% * 0.4833% (0.89 0.02 0.02) = 0.010% QG2 ILE 79 - QB ASN 88 9.88 +/- 0.36 0.526% * 0.5377% (0.99 0.02 0.02) = 0.009% QD1 ILE 9 - QB ASN 88 11.32 +/- 0.36 0.232% * 0.4315% (0.80 0.02 0.02) = 0.003% QD2 LEU 37 - QB ASN 88 12.09 +/- 0.18 0.153% * 0.2416% (0.45 0.02 0.02) = 0.001% QD2 LEU 61 - QB ASN 88 11.77 +/- 0.87 0.206% * 0.1498% (0.28 0.02 0.02) = 0.001% T QD1 LEU 68 - QB ASN 88 15.77 +/- 0.43 0.032% * 0.2835% (0.52 0.02 0.02) = 0.000% QD1 LEU 50 - QB ASN 88 14.29 +/- 0.60 0.059% * 0.1066% (0.20 0.02 0.02) = 0.000% HG LEU 71 - QB ASN 88 19.41 +/- 0.52 0.009% * 0.5098% (0.94 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2696 (4.49, 2.47, 41.22 ppm): 24 chemical-shift based assignments, quality = 0.899, support = 2.69, residual support = 29.5: O T HA ASP- 90 - HB3 ASP- 90 2.66 +/- 0.29 90.414% * 45.9564% (0.92 2.60 30.55) = 90.942% kept HA THR 14 - QB ASP- 15 4.07 +/- 0.16 8.234% * 50.2465% (0.72 3.63 18.98) = 9.055% kept HA ALA 13 - QB ASP- 15 7.03 +/- 0.33 0.309% * 0.2474% (0.64 0.02 0.02) = 0.002% HA ALA 13 - HB3 ASP- 83 7.10 +/- 0.44 0.315% * 0.0706% (0.18 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 83 6.72 +/- 0.58 0.509% * 0.0395% (0.10 0.02 0.02) = 0.000% T HA ASP- 90 - HB3 ASP- 83 8.98 +/- 1.20 0.085% * 0.0874% (0.23 0.02 0.02) = 0.000% HB THR 11 - QB ASP- 15 9.49 +/- 0.20 0.049% * 0.1385% (0.36 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 90 11.06 +/- 0.52 0.020% * 0.2165% (0.56 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 90 13.98 +/- 1.06 0.006% * 0.3538% (0.92 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 83 11.01 +/- 0.51 0.022% * 0.0791% (0.20 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 90 15.10 +/- 0.73 0.003% * 0.2858% (0.74 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 90 14.20 +/- 1.62 0.005% * 0.1467% (0.38 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 90 14.63 +/- 0.85 0.004% * 0.1600% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 83 11.83 +/- 0.31 0.014% * 0.0363% (0.09 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 83 14.94 +/- 0.72 0.004% * 0.0874% (0.23 0.02 0.02) = 0.000% T HA ASP- 90 - QB ASP- 15 18.27 +/- 0.44 0.001% * 0.3063% (0.79 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 90 19.03 +/- 0.65 0.001% * 0.3201% (0.83 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 83 14.21 +/- 0.96 0.004% * 0.0535% (0.14 0.02 0.02) = 0.000% HA MET 96 - HB3 ASP- 90 19.08 +/- 1.06 0.001% * 0.2592% (0.67 0.02 0.02) = 0.000% HA THR 62 - QB ASP- 15 21.80 +/- 0.70 0.000% * 0.3063% (0.79 0.02 0.02) = 0.000% HA ASP- 93 - QB ASP- 15 23.03 +/- 0.88 0.000% * 0.1874% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - QB ASP- 15 21.90 +/- 0.37 0.000% * 0.1270% (0.33 0.02 0.02) = 0.000% HA MET 96 - HB3 ASP- 83 20.12 +/- 1.58 0.001% * 0.0640% (0.17 0.02 0.02) = 0.000% HA MET 96 - QB ASP- 15 28.63 +/- 1.38 0.000% * 0.2244% (0.58 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2697 (4.49, 2.55, 41.22 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 3.47, residual support = 30.6: O T HA ASP- 90 - HB2 ASP- 90 2.78 +/- 0.19 99.916% * 97.2422% (0.92 3.47 30.55) = 100.000% kept HA ASP- 93 - HB2 ASP- 90 9.85 +/- 0.60 0.052% * 0.3427% (0.56 0.02 0.02) = 0.000% HA THR 62 - HB2 ASP- 90 12.98 +/- 1.27 0.013% * 0.5600% (0.92 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 90 13.47 +/- 1.61 0.009% * 0.2323% (0.38 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 90 16.07 +/- 0.54 0.003% * 0.4524% (0.74 0.02 0.02) = 0.000% HB THR 11 - HB2 ASP- 90 15.14 +/- 0.69 0.004% * 0.2533% (0.41 0.02 0.02) = 0.000% HA MET 96 - HB2 ASP- 90 17.89 +/- 0.98 0.002% * 0.4103% (0.67 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 90 19.92 +/- 0.54 0.001% * 0.5067% (0.83 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2698 (8.25, 2.55, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.2, residual support = 30.6: O HN ASP- 90 - HB2 ASP- 90 3.56 +/- 0.24 99.176% * 98.8508% (0.92 4.20 30.55) = 99.999% kept HN ASP- 93 - HB2 ASP- 90 8.30 +/- 0.91 0.818% * 0.0639% (0.13 0.02 0.02) = 0.001% HN ASP- 52 - HB2 ASP- 90 21.14 +/- 2.65 0.004% * 0.3944% (0.77 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 90 25.15 +/- 1.80 0.001% * 0.4235% (0.83 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 90 47.79 +/- 8.65 0.000% * 0.2674% (0.52 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2700 (8.25, 4.49, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 3.91, residual support = 30.6: O HN ASP- 90 - HA ASP- 90 2.66 +/- 0.22 99.842% * 98.7672% (0.88 3.91 30.55) = 100.000% kept HN ASP- 93 - HA ASP- 90 8.17 +/- 0.56 0.157% * 0.0686% (0.12 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 90 20.51 +/- 1.55 0.001% * 0.4231% (0.73 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 90 24.50 +/- 0.97 0.000% * 0.4543% (0.79 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 90 46.17 +/- 8.80 0.000% * 0.2868% (0.50 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2701 (8.06, 4.49, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 3.49, residual support = 17.9: O HN PHE 91 - HA ASP- 90 2.44 +/- 0.37 99.509% * 97.8826% (0.87 3.49 17.86) = 99.998% kept HN LYS+ 92 - HA ASP- 90 6.28 +/- 0.22 0.482% * 0.3209% (0.50 0.02 0.12) = 0.002% HN ASP- 44 - HA ASP- 90 12.95 +/- 1.47 0.007% * 0.1413% (0.22 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 90 16.55 +/- 1.00 0.001% * 0.5667% (0.88 0.02 0.02) = 0.000% HN ASP- 30 - HA ASP- 90 18.71 +/- 0.83 0.001% * 0.3666% (0.57 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 90 24.74 +/- 1.67 0.000% * 0.1749% (0.27 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 90 54.00 +/- 9.97 0.000% * 0.5469% (0.85 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2702 (8.03, 2.55, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.26, support = 3.66, residual support = 16.3: HN PHE 91 - HB2 ASP- 90 3.70 +/- 0.26 93.247% * 41.3759% (0.21 3.89 17.86) = 91.003% kept HN LYS+ 92 - HB2 ASP- 90 5.98 +/- 0.61 6.712% * 56.8227% (0.80 1.37 0.12) = 8.997% kept HN ASP- 44 - HB2 ASP- 90 14.58 +/- 1.70 0.034% * 0.9536% (0.92 0.02 0.02) = 0.001% HN LEU 35 - HB2 ASP- 90 18.43 +/- 0.82 0.006% * 0.2657% (0.26 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 90 42.90 +/- 7.75 0.000% * 0.1891% (0.18 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 90 55.60 +/- 9.86 0.000% * 0.3929% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 2 structures by 0.02 A, kept. Peak 2703 (8.26, 2.47, 41.22 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 3.32, residual support = 30.6: O HN ASP- 90 - HB3 ASP- 90 2.93 +/- 0.55 99.692% * 96.2816% (0.87 3.32 30.55) = 100.000% kept HN ASP- 90 - HB3 ASP- 83 9.07 +/- 1.06 0.284% * 0.1434% (0.22 0.02 0.02) = 0.000% HN ASP- 90 - QB ASP- 15 17.12 +/- 0.75 0.005% * 0.5025% (0.76 0.02 0.02) = 0.000% HN ASP- 52 - QB ASP- 15 16.94 +/- 0.54 0.004% * 0.3222% (0.49 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 90 21.18 +/- 2.54 0.002% * 0.3722% (0.56 0.02 0.02) = 0.000% HN ASP- 55 - QB ASP- 15 16.56 +/- 0.62 0.005% * 0.1325% (0.20 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 90 26.00 +/- 1.60 0.000% * 0.6123% (0.92 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 90 23.73 +/- 2.62 0.001% * 0.1530% (0.23 0.02 0.02) = 0.000% HN ASP- 70 - QB ASP- 15 26.93 +/- 0.35 0.000% * 0.5300% (0.80 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 83 21.15 +/- 0.36 0.001% * 0.0920% (0.14 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 83 24.83 +/- 6.83 0.003% * 0.0266% (0.04 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 90 28.90 +/- 6.18 0.001% * 0.1075% (0.16 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 83 25.53 +/- 0.48 0.000% * 0.1513% (0.23 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 83 23.23 +/- 0.43 0.001% * 0.0378% (0.06 0.02 0.02) = 0.000% HN THR 111 - QB ASP- 15 42.17 +/-12.88 0.000% * 0.1812% (0.27 0.02 0.02) = 0.000% HN SER 103 - QB ASP- 15 32.79 +/- 5.72 0.000% * 0.0930% (0.14 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 83 41.26 +/-10.78 0.000% * 0.0517% (0.08 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 90 47.88 +/- 9.09 0.000% * 0.2093% (0.32 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2704 (8.08, 2.45, 41.54 ppm): 27 chemical-shift based assignments, quality = 0.166, support = 4.19, residual support = 37.6: O HN ASP- 54 - HB3 ASP- 54 3.30 +/- 0.06 84.908% * 69.8419% (0.17 4.22 38.73) = 94.793% kept HN PHE 91 - HB3 ASP- 90 4.43 +/- 0.19 14.884% * 21.8801% (0.06 3.75 17.86) = 5.206% kept HN PHE 91 - HB3 ASP- 83 9.64 +/- 0.77 0.153% * 0.5563% (0.29 0.02 0.02) = 0.001% HN LEU 35 - HB3 ASP- 83 11.95 +/- 0.51 0.040% * 0.4575% (0.24 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 83 17.42 +/- 0.47 0.004% * 1.2380% (0.64 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 83 25.05 +/- 0.42 0.000% * 1.4822% (0.77 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 83 31.08 +/- 9.09 0.001% * 0.6094% (0.32 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 83 23.64 +/- 0.48 0.001% * 0.9588% (0.50 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 54 19.57 +/- 0.30 0.002% * 0.2142% (0.11 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 90 20.75 +/- 0.88 0.001% * 0.2594% (0.13 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 90 18.60 +/- 1.01 0.003% * 0.0958% (0.05 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 90 25.31 +/- 2.75 0.001% * 0.3105% (0.16 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 90 23.83 +/- 1.67 0.001% * 0.2009% (0.10 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 26.30 +/- 0.20 0.000% * 0.2766% (0.14 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 25.88 +/- 1.39 0.000% * 0.1243% (0.06 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 24.86 +/- 0.28 0.000% * 0.1022% (0.05 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 83 32.59 +/- 1.30 0.000% * 0.2933% (0.15 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 54 26.69 +/- 0.93 0.000% * 0.0655% (0.03 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 90 36.90 +/- 7.27 0.000% * 0.1277% (0.07 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 83 49.06 +/-11.80 0.000% * 0.2933% (0.15 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 90 36.88 +/- 1.62 0.000% * 0.0615% (0.03 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 50.13 +/- 6.75 0.000% * 0.1362% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 83 61.77 +/-12.51 0.000% * 0.2006% (0.10 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 90 55.63 +/-10.29 0.000% * 0.0615% (0.03 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 63.92 +/-14.57 0.000% * 0.0655% (0.03 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 54 73.50 +/-19.26 0.000% * 0.0448% (0.02 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 90 67.72 +/-11.19 0.000% * 0.0420% (0.02 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2705 (8.06, 4.52, 58.05 ppm): 14 chemical-shift based assignments, quality = 0.513, support = 3.81, residual support = 35.6: O HN LYS+ 92 - HA PHE 91 2.33 +/- 0.08 79.559% * 28.0449% (0.40 3.25 9.13) = 60.696% kept O HN PHE 91 - HA PHE 91 2.93 +/- 0.03 20.420% * 70.7560% (0.69 4.68 76.42) = 39.304% kept HN LEU 35 - HA PHE 91 16.50 +/- 1.57 0.001% * 0.3049% (0.70 0.02 0.02) = 0.000% HN ASP- 44 - HA PHE 91 13.13 +/- 1.04 0.003% * 0.0760% (0.17 0.02 0.02) = 0.000% HN ASP- 44 - HA TYR 100 13.03 +/- 3.88 0.015% * 0.0123% (0.03 0.02 0.02) = 0.000% HN ASP- 30 - HA PHE 91 17.12 +/- 1.47 0.001% * 0.1972% (0.45 0.02 0.02) = 0.000% HN ASP- 30 - HA TYR 100 16.03 +/- 2.38 0.001% * 0.0318% (0.07 0.02 0.02) = 0.000% HN LEU 35 - HA TYR 100 19.39 +/- 2.67 0.000% * 0.0492% (0.11 0.02 0.02) = 0.000% HN PHE 91 - HA TYR 100 21.74 +/- 4.23 0.000% * 0.0488% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HA PHE 91 23.37 +/- 1.94 0.000% * 0.0941% (0.22 0.02 0.02) = 0.000% HN LYS+ 92 - HA TYR 100 21.35 +/- 3.63 0.000% * 0.0279% (0.06 0.02 0.02) = 0.000% HN VAL 114 - HA PHE 91 54.84 +/- 9.66 0.000% * 0.2942% (0.68 0.02 0.02) = 0.000% HN VAL 114 - HA TYR 100 41.25 +/- 3.01 0.000% * 0.0475% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HA TYR 100 37.34 +/- 2.44 0.000% * 0.0152% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2706 (4.51, 3.07, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.19, support = 4.55, residual support = 70.4: O T HA PHE 91 - HB2 PHE 91 2.71 +/- 0.31 93.282% * 24.6230% (0.15 4.62 76.42) = 89.793% kept HA ASP- 90 - HB2 PHE 91 5.26 +/- 0.68 3.611% * 72.0634% (0.53 3.90 17.86) = 10.173% kept HA ASP- 93 - HB2 PHE 91 5.99 +/- 0.63 1.087% * 0.5385% (0.77 0.02 1.09) = 0.023% HA SER 45 - HB2 PHE 91 7.50 +/- 1.57 1.844% * 0.1199% (0.17 0.02 0.02) = 0.009% HA THR 62 - HB2 PHE 91 8.43 +/- 0.60 0.145% * 0.2833% (0.40 0.02 0.02) = 0.002% HB THR 11 - HB2 PHE 91 13.60 +/- 1.28 0.010% * 0.5197% (0.74 0.02 0.02) = 0.000% HA MET 96 - HB2 PHE 91 14.50 +/- 1.10 0.006% * 0.5278% (0.75 0.02 0.02) = 0.000% HA THR 41 - HB2 PHE 91 14.15 +/- 1.68 0.010% * 0.3266% (0.46 0.02 0.02) = 0.000% HA THR 14 - HB2 PHE 91 19.48 +/- 1.18 0.001% * 0.4671% (0.66 0.02 0.02) = 0.000% HA ALA 13 - HB2 PHE 91 16.20 +/- 1.29 0.003% * 0.1343% (0.19 0.02 0.02) = 0.000% HA PRO 23 - HB2 PHE 91 24.33 +/- 0.62 0.000% * 0.2621% (0.37 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 PHE 91 22.60 +/- 1.00 0.000% * 0.1343% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2707 (4.53, 2.98, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.667, support = 4.06, residual support = 75.0: O T HA PHE 91 - HB3 PHE 91 2.64 +/- 0.17 59.972% * 93.7694% (0.68 4.14 76.42) = 98.118% kept O T HA TYR 100 - HB2 TYR 100 2.84 +/- 0.12 39.425% * 2.7301% (0.02 4.26 51.76) = 1.878% HA SER 45 - HB3 PHE 91 7.59 +/- 1.42 0.283% * 0.4701% (0.71 0.02 0.02) = 0.002% HA ASP- 93 - HB3 PHE 91 6.67 +/- 0.58 0.290% * 0.2638% (0.40 0.02 1.09) = 0.001% HA THR 41 - HB3 PHE 91 13.80 +/- 1.53 0.004% * 0.5312% (0.80 0.02 0.02) = 0.000% HB THR 11 - HB3 PHE 91 12.90 +/- 1.46 0.006% * 0.3506% (0.53 0.02 0.02) = 0.000% HA MET 96 - HB3 PHE 91 15.12 +/- 1.07 0.002% * 0.2034% (0.31 0.02 0.02) = 0.000% T HA SER 45 - HB2 TYR 100 16.91 +/- 4.94 0.008% * 0.0270% (0.04 0.02 0.02) = 0.000% HB THR 10 - HB3 PHE 91 15.03 +/- 1.10 0.002% * 0.1073% (0.16 0.02 0.02) = 0.000% T HA TYR 100 - HB3 PHE 91 21.96 +/- 4.52 0.001% * 0.2228% (0.33 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 PHE 91 22.18 +/- 1.41 0.000% * 0.4860% (0.73 0.02 0.02) = 0.000% HA THR 14 - HB3 PHE 91 18.69 +/- 1.20 0.001% * 0.1207% (0.18 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 19.45 +/- 5.21 0.002% * 0.0305% (0.05 0.02 0.02) = 0.000% HA PRO 23 - HB3 PHE 91 24.25 +/- 1.05 0.000% * 0.5419% (0.81 0.02 0.02) = 0.000% HA MET 96 - HB2 TYR 100 14.03 +/- 1.07 0.003% * 0.0117% (0.02 0.02 0.02) = 0.000% HA ASP- 93 - HB2 TYR 100 19.04 +/- 3.15 0.001% * 0.0152% (0.02 0.02 0.02) = 0.000% T HA PHE 91 - HB2 TYR 100 23.69 +/- 4.39 0.000% * 0.0260% (0.04 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 25.99 +/- 3.81 0.000% * 0.0311% (0.05 0.02 0.02) = 0.000% HB THR 11 - HB2 TYR 100 25.73 +/- 4.05 0.000% * 0.0201% (0.03 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 27.70 +/- 3.11 0.000% * 0.0279% (0.04 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 29.76 +/- 3.34 0.000% * 0.0062% (0.01 0.02 0.02) = 0.000% HA THR 14 - HB2 TYR 100 31.63 +/- 4.42 0.000% * 0.0069% (0.01 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.05, 2.98, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.714, support = 4.09, residual support = 66.3: O HN PHE 91 - HB3 PHE 91 2.82 +/- 0.44 81.322% * 55.8162% (0.73 4.15 76.42) = 84.972% kept HN LYS+ 92 - HB3 PHE 91 4.00 +/- 0.49 18.578% * 43.2107% (0.62 3.77 9.13) = 15.028% kept HN ASP- 44 - HB3 PHE 91 12.09 +/- 1.60 0.020% * 0.1233% (0.33 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 91 14.88 +/- 1.52 0.005% * 0.2837% (0.77 0.02 0.02) = 0.000% HN ASP- 44 - HB2 TYR 100 13.81 +/- 4.42 0.067% * 0.0071% (0.02 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 91 15.95 +/- 1.16 0.003% * 0.1344% (0.36 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 91 22.27 +/- 0.68 0.000% * 0.0525% (0.14 0.02 0.02) = 0.000% HN ASP- 30 - HB2 TYR 100 16.79 +/- 2.50 0.002% * 0.0077% (0.02 0.02 0.02) = 0.000% HN LEU 35 - HB2 TYR 100 19.89 +/- 3.12 0.001% * 0.0163% (0.04 0.02 0.02) = 0.000% HN PHE 91 - HB2 TYR 100 22.92 +/- 4.45 0.001% * 0.0155% (0.04 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 TYR 100 22.67 +/- 3.87 0.001% * 0.0132% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 91 53.90 +/- 9.95 0.000% * 0.2992% (0.81 0.02 0.02) = 0.000% HN VAL 114 - HB2 TYR 100 39.90 +/- 3.23 0.000% * 0.0172% (0.05 0.02 0.02) = 0.000% HN ASP- 54 - HB2 TYR 100 38.15 +/- 2.77 0.000% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.06, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.672, support = 4.01, residual support = 60.3: O HN PHE 91 - HB2 PHE 91 3.06 +/- 0.55 57.661% * 69.2626% (0.77 4.12 76.42) = 76.089% kept HN LYS+ 92 - HB2 PHE 91 3.50 +/- 0.64 42.317% * 29.6579% (0.37 3.63 9.13) = 23.911% kept HN ASP- 44 - HB2 PHE 91 12.00 +/- 1.62 0.017% * 0.0665% (0.15 0.02 0.02) = 0.000% HN LEU 35 - HB2 PHE 91 15.17 +/- 1.25 0.003% * 0.3329% (0.76 0.02 0.02) = 0.000% HN ASP- 30 - HB2 PHE 91 15.83 +/- 0.89 0.002% * 0.2439% (0.56 0.02 0.02) = 0.000% HN ASP- 54 - HB2 PHE 91 22.68 +/- 0.52 0.000% * 0.1261% (0.29 0.02 0.02) = 0.000% HN VAL 114 - HB2 PHE 91 53.83 +/- 9.76 0.000% * 0.3101% (0.71 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2710 (7.17, 3.07, 39.28 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 4.92, residual support = 76.4: O T QD PHE 91 - HB2 PHE 91 2.38 +/- 0.13 100.000% * 99.2805% (0.50 4.92 76.42) = 100.000% kept HH2 TRP 117 - HB2 PHE 91 65.02 +/-10.77 0.000% * 0.6231% (0.76 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 PHE 91 62.62 +/-10.86 0.000% * 0.0964% (0.12 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2711 (7.17, 2.98, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 76.4: O T QD PHE 91 - HB3 PHE 91 2.52 +/- 0.12 99.998% * 99.1513% (0.53 4.53 76.42) = 100.000% kept T QD PHE 91 - HB2 TYR 100 19.62 +/- 4.43 0.002% * 0.0251% (0.03 0.02 0.02) = 0.000% HH2 TRP 117 - HB3 PHE 91 65.07 +/-10.99 0.000% * 0.6745% (0.81 0.02 0.02) = 0.000% HD1 TRP 117 - HB3 PHE 91 62.67 +/-11.04 0.000% * 0.1043% (0.13 0.02 0.02) = 0.000% HH2 TRP 117 - HB2 TYR 100 52.37 +/- 5.90 0.000% * 0.0388% (0.05 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 TYR 100 50.00 +/- 5.67 0.000% * 0.0060% (0.01 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.51, 2.70, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 2.96, residual support = 27.0: O T HA ASP- 93 - HB2 ASP- 93 2.85 +/- 0.20 93.918% * 96.0544% (0.96 2.96 26.96) = 99.985% kept HA SER 45 - HB2 ASP- 93 6.25 +/- 1.91 4.220% * 0.1624% (0.24 0.02 0.02) = 0.008% HA THR 62 - HB2 ASP- 93 6.53 +/- 1.19 1.219% * 0.3169% (0.47 0.02 0.02) = 0.004% HA MET 96 - HB2 ASP- 93 8.19 +/- 1.07 0.338% * 0.6284% (0.93 0.02 0.02) = 0.002% HA ASP- 90 - HB2 ASP- 93 9.73 +/- 0.94 0.077% * 0.4212% (0.62 0.02 0.02) = 0.000% HA PHE 91 - HB2 ASP- 93 7.99 +/- 0.46 0.216% * 0.1450% (0.21 0.02 1.09) = 0.000% HA THR 41 - HB2 ASP- 93 14.43 +/- 2.00 0.008% * 0.4212% (0.62 0.02 0.02) = 0.000% HB THR 11 - HB2 ASP- 93 16.42 +/- 1.81 0.003% * 0.6382% (0.94 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 93 23.09 +/- 1.74 0.000% * 0.5438% (0.80 0.02 0.02) = 0.000% HA PRO 23 - HB2 ASP- 93 22.79 +/- 1.60 0.000% * 0.3426% (0.51 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 93 20.01 +/- 1.62 0.001% * 0.1450% (0.21 0.02 0.02) = 0.000% T HA LYS+ 20 - HB2 ASP- 93 22.97 +/- 1.88 0.000% * 0.1810% (0.27 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.50, 2.59, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 2.96, residual support = 27.0: O T HA ASP- 93 - HB3 ASP- 93 2.35 +/- 0.08 98.616% * 96.1773% (0.93 2.96 26.96) = 99.993% kept HA THR 62 - HB3 ASP- 93 5.55 +/- 1.06 1.173% * 0.4630% (0.66 0.02 0.02) = 0.006% HA MET 96 - HB3 ASP- 93 8.28 +/- 1.45 0.181% * 0.6725% (0.96 0.02 0.02) = 0.001% HA ASP- 90 - HB3 ASP- 93 9.67 +/- 1.05 0.026% * 0.5630% (0.80 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 93 15.64 +/- 1.51 0.001% * 0.5847% (0.84 0.02 0.02) = 0.000% HA THR 41 - HB3 ASP- 93 14.09 +/- 1.37 0.003% * 0.3022% (0.43 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 93 22.37 +/- 1.47 0.000% * 0.6505% (0.93 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 93 19.42 +/- 1.31 0.000% * 0.2530% (0.36 0.02 0.02) = 0.000% HA PRO 23 - HB3 ASP- 93 21.85 +/- 1.36 0.000% * 0.2299% (0.33 0.02 0.02) = 0.000% T HA LYS+ 20 - HB3 ASP- 93 21.99 +/- 1.57 0.000% * 0.1040% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2714 (3.85, 4.32, 59.66 ppm): 22 chemical-shift based assignments, quality = 0.508, support = 1.93, residual support = 10.5: O T QB SER 95 - HA SER 95 2.22 +/- 0.06 98.487% * 88.5714% (0.51 1.93 10.46) = 99.994% kept T HA1 GLY 64 - HA SER 95 5.89 +/- 0.61 0.388% * 0.7167% (0.40 0.02 0.02) = 0.003% HA LEU 68 - HA LYS+ 69 4.83 +/- 0.01 0.933% * 0.2305% (0.13 0.02 45.54) = 0.002% T HB3 SER 67 - HA LYS+ 69 6.70 +/- 0.66 0.180% * 0.3112% (0.17 0.02 27.60) = 0.001% T HA1 GLY 64 - HA LYS+ 69 12.82 +/- 0.71 0.003% * 0.4694% (0.26 0.02 0.02) = 0.000% T QB SER 95 - HA LYS+ 69 13.83 +/- 0.23 0.002% * 0.6021% (0.33 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 95 13.43 +/- 0.40 0.002% * 0.4751% (0.26 0.02 0.02) = 0.000% HA LEU 68 - HA SER 95 12.78 +/- 0.40 0.003% * 0.3520% (0.19 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 95 14.41 +/- 1.02 0.001% * 0.3520% (0.19 0.02 0.02) = 0.000% HB THR 41 - HA SER 95 18.89 +/- 0.90 0.000% * 0.9192% (0.51 0.02 0.02) = 0.000% QB SER 103 - HA SER 95 20.79 +/- 2.15 0.000% * 0.9674% (0.53 0.02 0.02) = 0.000% T HA VAL 39 - HA SER 95 21.04 +/- 0.75 0.000% * 0.8189% (0.45 0.02 0.02) = 0.000% HD2 PRO 17 - HA LYS+ 69 24.28 +/- 0.49 0.000% * 0.6926% (0.38 0.02 0.02) = 0.000% HA VAL 39 - HA LYS+ 69 23.84 +/- 0.22 0.000% * 0.5364% (0.30 0.02 0.02) = 0.000% HB THR 41 - HA LYS+ 69 25.52 +/- 0.44 0.000% * 0.6021% (0.33 0.02 0.02) = 0.000% QB SER 103 - HA LYS+ 69 28.95 +/- 3.56 0.000% * 0.6337% (0.35 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 95 29.53 +/- 0.64 0.000% * 1.0573% (0.58 0.02 0.02) = 0.000% HB3 SER 45 - HA LYS+ 69 25.10 +/- 0.43 0.000% * 0.2305% (0.13 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 95 37.76 +/- 3.48 0.000% * 0.5675% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - HA LYS+ 69 43.47 +/- 7.00 0.000% * 0.3717% (0.21 0.02 0.02) = 0.000% T QB SER 113 - HA SER 95 44.60 +/- 6.30 0.000% * 0.3156% (0.17 0.02 0.02) = 0.000% T QB SER 113 - HA LYS+ 69 47.19 +/-10.36 0.000% * 0.2067% (0.11 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.55, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.776, support = 4.19, residual support = 56.1: O T HB3 LYS+ 69 - HA LYS+ 69 2.53 +/- 0.15 81.961% * 55.2945% (0.80 4.18 56.10) = 85.542% kept T QD LYS+ 69 - HA LYS+ 69 3.52 +/- 0.57 17.849% * 42.9132% (0.62 4.21 56.10) = 14.457% kept T HG2 LYS+ 66 - HA LYS+ 69 8.21 +/- 0.21 0.074% * 0.1725% (0.52 0.02 0.02) = 0.000% HG LEU 61 - HA LYS+ 69 10.09 +/- 0.75 0.023% * 0.2522% (0.77 0.02 0.02) = 0.000% T HG2 LYS+ 66 - HA SER 95 8.67 +/- 0.52 0.060% * 0.0844% (0.26 0.02 0.82) = 0.000% HG LEU 61 - HA SER 95 11.19 +/- 0.69 0.012% * 0.1234% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 69 11.92 +/- 0.28 0.008% * 0.1648% (0.50 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 69 17.11 +/- 0.63 0.001% * 0.2522% (0.77 0.02 0.02) = 0.000% QD LYS+ 21 - HA LYS+ 69 12.62 +/- 0.26 0.006% * 0.0411% (0.12 0.02 0.02) = 0.000% T QD LYS+ 69 - HA SER 95 15.76 +/- 0.49 0.001% * 0.0997% (0.30 0.02 0.02) = 0.000% T HB3 LYS+ 69 - HA SER 95 17.34 +/- 0.60 0.001% * 0.1293% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 69 15.40 +/- 0.77 0.002% * 0.0665% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA SER 95 16.47 +/- 0.68 0.001% * 0.0807% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA SER 95 15.66 +/- 0.93 0.002% * 0.0325% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA SER 95 21.28 +/- 0.99 0.000% * 0.1234% (0.37 0.02 0.02) = 0.000% QD LYS+ 21 - HA SER 95 22.05 +/- 0.46 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% QD LYS+ 118 - HA LYS+ 69 58.86 +/-14.74 0.000% * 0.1001% (0.30 0.02 0.02) = 0.000% QD LYS+ 118 - HA SER 95 57.64 +/- 9.71 0.000% * 0.0490% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2719 (1.42, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.33, support = 0.749, residual support = 5.05: T QB ALA 65 - HA SER 95 3.58 +/- 0.08 95.552% * 66.3885% (0.33 0.75 5.06) = 99.800% kept T HG3 LYS+ 66 - HA LYS+ 69 6.87 +/- 0.11 1.945% * 4.3215% (0.81 0.02 0.02) = 0.132% HB2 ARG+ 74 - HA LYS+ 69 6.83 +/- 0.25 2.047% * 1.4774% (0.28 0.02 0.02) = 0.048% T HG3 LYS+ 66 - HA SER 95 10.27 +/- 0.50 0.183% * 2.1148% (0.40 0.02 0.82) = 0.006% T QB ALA 65 - HA LYS+ 69 11.60 +/- 0.15 0.084% * 3.6177% (0.68 0.02 0.02) = 0.005% HB3 LYS+ 58 - HA LYS+ 69 11.92 +/- 0.28 0.073% * 4.1660% (0.78 0.02 0.02) = 0.005% HG2 LYS+ 58 - HA LYS+ 69 12.64 +/- 0.46 0.052% * 4.0971% (0.77 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA SER 95 16.47 +/- 0.68 0.011% * 2.0387% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA SER 95 18.89 +/- 0.68 0.005% * 2.0050% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA LYS+ 69 15.87 +/- 0.40 0.013% * 0.6683% (0.12 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 69 17.34 +/- 0.21 0.008% * 0.9643% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 69 16.61 +/- 0.28 0.010% * 0.6872% (0.13 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 69 22.09 +/- 0.19 0.002% * 3.7570% (0.70 0.02 0.02) = 0.000% QB ALA 13 - HA SER 95 19.74 +/- 0.54 0.004% * 1.8385% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HA SER 95 18.20 +/- 0.70 0.006% * 0.3363% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA SER 95 21.22 +/- 0.61 0.002% * 0.7230% (0.14 0.02 0.02) = 0.000% HG13 ILE 9 - HA SER 95 20.52 +/- 0.77 0.003% * 0.4719% (0.09 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA SER 95 21.17 +/- 0.68 0.002% * 0.3270% (0.06 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2720 (1.25, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.501, support = 0.0184, residual support = 0.0184: HB3 LEU 61 - HA SER 95 8.81 +/- 0.59 37.432% * 6.4933% (0.34 0.02 0.02) = 30.912% kept HG LEU 50 - HA LYS+ 69 10.02 +/- 0.18 16.886% * 12.2487% (0.65 0.02 0.02) = 26.305% kept HB3 LEU 61 - HA LYS+ 69 10.83 +/- 0.45 10.620% * 13.2689% (0.70 0.02 0.02) = 17.922% kept HG LEU 31 - HA LYS+ 69 12.31 +/- 1.21 5.982% * 14.4701% (0.77 0.02 0.02) = 11.010% kept HG13 ILE 79 - HA LYS+ 69 10.74 +/- 0.19 11.174% * 4.2531% (0.23 0.02 0.02) = 6.044% kept HG LEU 31 - HA SER 95 13.60 +/- 0.59 2.743% * 7.0811% (0.37 0.02 0.02) = 2.470% HB3 LYS+ 58 - HA LYS+ 69 11.92 +/- 0.28 5.980% * 2.6854% (0.14 0.02 0.02) = 2.042% QG LYS+ 99 - HA SER 95 13.02 +/- 0.96 3.812% * 2.0813% (0.11 0.02 0.02) = 1.009% QG2 THR 10 - HA LYS+ 69 16.61 +/- 0.28 0.814% * 8.0668% (0.43 0.02 0.02) = 0.835% HG LEU 50 - HA SER 95 17.45 +/- 0.61 0.599% * 5.9941% (0.32 0.02 0.02) = 0.456% QG2 THR 85 - HA SER 95 15.18 +/- 1.16 1.583% * 1.3110% (0.07 0.02 0.02) = 0.264% QG2 THR 10 - HA SER 95 18.20 +/- 0.70 0.475% * 3.9476% (0.21 0.02 0.02) = 0.238% HG13 ILE 79 - HA SER 95 16.96 +/- 0.46 0.711% * 2.0813% (0.11 0.02 0.02) = 0.188% HB3 LYS+ 58 - HA SER 95 16.47 +/- 0.68 0.851% * 1.3141% (0.07 0.02 0.02) = 0.142% QG LYS+ 99 - HA LYS+ 69 23.15 +/- 3.42 0.224% * 4.2531% (0.23 0.02 0.02) = 0.121% QG2 THR 85 - HA LYS+ 69 23.33 +/- 0.47 0.106% * 2.6789% (0.14 0.02 0.02) = 0.036% QB ALA 116 - HA LYS+ 69 50.32 +/-11.47 0.005% * 5.2179% (0.28 0.02 0.02) = 0.004% QB ALA 116 - HA SER 95 48.47 +/- 6.61 0.003% * 2.5534% (0.14 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 20 structures by 3.30 A, eliminated. Peak unassigned. Peak 2721 (6.45, 4.34, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.81, residual support = 29.0: T QE TYR 5 - HA LYS+ 69 2.27 +/- 0.11 99.999% * 99.7435% (0.73 3.81 29.01) = 100.000% kept QE TYR 5 - HA SER 95 16.35 +/- 0.39 0.001% * 0.2565% (0.36 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2722 (6.43, 4.32, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.297, support = 3.81, residual support = 29.0: T QE TYR 5 - HA LYS+ 69 2.27 +/- 0.11 99.999% * 99.2039% (0.30 3.81 29.01) = 100.000% kept QE TYR 5 - HA SER 95 16.35 +/- 0.39 0.001% * 0.7961% (0.45 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2723 (8.22, 2.59, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 27.0: O HN ASP- 93 - HB3 ASP- 93 3.31 +/- 0.30 99.925% * 98.5318% (0.93 3.02 26.96) = 100.000% kept HN ASP- 90 - HB3 ASP- 93 11.24 +/- 0.73 0.073% * 0.1338% (0.19 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 93 20.81 +/- 1.24 0.002% * 0.3557% (0.51 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 93 43.29 +/- 5.93 0.000% * 0.5414% (0.77 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 ASP- 93 54.24 +/- 7.54 0.000% * 0.4374% (0.62 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2724 (8.55, 2.59, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.38, residual support = 25.5: HN GLU- 94 - HB3 ASP- 93 3.52 +/- 0.38 99.997% * 99.5456% (0.58 4.38 25.47) = 100.000% kept HN TYR 22 - HB3 ASP- 93 20.92 +/- 1.46 0.003% * 0.4544% (0.58 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2725 (8.22, 2.70, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 27.0: O HN ASP- 93 - HB2 ASP- 93 2.68 +/- 0.49 99.976% * 98.5318% (0.93 3.02 26.96) = 100.000% kept HN ASP- 90 - HB2 ASP- 93 11.42 +/- 1.08 0.023% * 0.1338% (0.19 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 93 21.75 +/- 1.14 0.001% * 0.3557% (0.51 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 93 43.59 +/- 5.51 0.000% * 0.5414% (0.77 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 93 54.56 +/- 7.06 0.000% * 0.4374% (0.62 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2726 (8.55, 2.70, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.39, residual support = 25.5: HN GLU- 94 - HB2 ASP- 93 3.85 +/- 0.48 99.996% * 99.5463% (0.58 4.39 25.47) = 100.000% kept HN TYR 22 - HB2 ASP- 93 21.92 +/- 1.70 0.004% * 0.4537% (0.58 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2728 (8.55, 4.51, 54.16 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 3.97, residual support = 25.5: O HN GLU- 94 - HA ASP- 93 2.35 +/- 0.01 99.704% * 99.2399% (0.48 3.97 25.47) = 100.000% kept HN TYR 22 - HA LYS+ 20 6.21 +/- 0.09 0.295% * 0.1300% (0.13 0.02 48.04) = 0.000% HN TYR 22 - HA ASP- 93 21.22 +/- 0.49 0.000% * 0.5001% (0.48 0.02 0.02) = 0.000% HN GLU- 94 - HA LYS+ 20 22.84 +/- 0.56 0.000% * 0.1300% (0.13 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.55, 4.51, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 10.0, residual support = 121.4: O HN LYS+ 21 - HA LYS+ 20 2.24 +/- 0.03 100.000% * 99.6066% (0.31 10.00 121.36) = 100.000% kept HN LYS+ 21 - HA ASP- 93 22.59 +/- 0.59 0.000% * 0.3934% (0.61 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.84, 4.00, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.43, residual support = 38.6: O HN VAL 97 - HA VAL 97 2.85 +/- 0.07 99.981% * 99.2341% (0.91 3.43 38.63) = 100.000% kept HN LYS+ 118 - HA VAL 114 12.34 +/- 0.92 0.019% * 0.0240% (0.04 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 97 28.37 +/- 1.14 0.000% * 0.4305% (0.68 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 49.54 +/- 5.59 0.000% * 0.0890% (0.14 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 58.22 +/- 7.52 0.000% * 0.1563% (0.25 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 61.07 +/-13.76 0.000% * 0.0662% (0.10 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2732 (8.40, 4.00, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 2.82, residual support = 16.1: O HN GLU- 98 - HA VAL 97 2.31 +/- 0.16 99.626% * 97.8547% (0.99 2.82 16.14) = 99.999% kept HN SER 95 - HA VAL 97 6.57 +/- 1.01 0.371% * 0.2857% (0.41 0.02 0.14) = 0.001% HN ARG+ 110 - HA VAL 114 13.82 +/- 0.71 0.002% * 0.1059% (0.15 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 97 20.21 +/- 1.32 0.000% * 0.3383% (0.48 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 97 24.27 +/- 1.85 0.000% * 0.2608% (0.37 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 97 26.21 +/- 2.24 0.000% * 0.1932% (0.28 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 36.53 +/- 3.01 0.000% * 0.6888% (0.98 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 114 52.19 +/-14.82 0.000% * 0.0297% (0.04 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 51.29 +/-13.88 0.000% * 0.0401% (0.06 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 46.95 +/- 4.64 0.000% * 0.1066% (0.15 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 114 56.35 +/-11.69 0.000% * 0.0520% (0.07 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 52.22 +/- 6.87 0.000% * 0.0439% (0.06 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2733 (8.22, 4.00, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.0986, support = 1.0, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.38 +/- 0.15 99.965% * 58.5626% (0.10 1.00 2.00) = 99.995% kept HN ASP- 93 - HA VAL 97 10.94 +/- 2.02 0.023% * 11.3620% (0.96 0.02 0.02) = 0.004% HN THR 111 - HA VAL 114 10.92 +/- 0.28 0.011% * 1.4498% (0.12 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 97 19.67 +/- 2.42 0.000% * 2.3299% (0.20 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 27.13 +/- 1.28 0.000% * 6.1942% (0.52 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 39.09 +/- 3.70 0.000% * 9.4273% (0.79 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 50.47 +/- 5.28 0.000% * 7.6162% (0.64 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 53.74 +/- 7.49 0.000% * 1.7473% (0.15 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 59.96 +/-13.59 0.000% * 0.9526% (0.08 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 114 55.63 +/-10.84 0.000% * 0.3583% (0.03 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2734 (3.99, 2.01, 33.13 ppm): 9 chemical-shift based assignments, quality = 0.332, support = 2.75, residual support = 31.3: O T HA VAL 97 - HB VAL 97 2.68 +/- 0.15 43.440% * 80.1611% (0.37 3.10 38.63) = 78.793% kept O T HA VAL 114 - HB VAL 114 2.57 +/- 0.20 55.898% * 16.7626% (0.17 1.42 4.21) = 21.202% kept T HA VAL 97 - QB LYS+ 99 5.50 +/- 0.51 0.661% * 0.3671% (0.27 0.02 0.21) = 0.005% HA1 GLY 53 - HB VAL 97 28.99 +/- 1.92 0.000% * 0.4812% (0.35 0.02 0.02) = 0.000% HA1 GLY 53 - QB LYS+ 99 30.00 +/- 2.20 0.000% * 0.3419% (0.25 0.02 0.02) = 0.000% T HA VAL 97 - HB VAL 114 48.02 +/- 4.83 0.000% * 0.8493% (0.62 0.02 0.02) = 0.000% HA1 GLY 53 - HB VAL 114 62.69 +/-13.58 0.000% * 0.7910% (0.57 0.02 0.02) = 0.000% T HA VAL 114 - QB LYS+ 99 39.59 +/- 3.57 0.000% * 0.1021% (0.07 0.02 0.02) = 0.000% T HA VAL 114 - HB VAL 97 49.17 +/- 5.66 0.000% * 0.1437% (0.10 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2735 (7.83, 2.01, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.187, support = 3.2, residual support = 38.6: O HN VAL 97 - HB VAL 97 2.77 +/- 0.47 99.606% * 94.2075% (0.19 3.20 38.63) = 99.998% kept HN VAL 97 - QB LYS+ 99 7.47 +/- 0.38 0.394% * 0.4185% (0.13 0.02 0.21) = 0.002% HN GLY 53 - HB VAL 97 27.59 +/- 1.95 0.000% * 1.3135% (0.42 0.02 0.02) = 0.000% HN GLY 53 - QB LYS+ 99 28.57 +/- 2.15 0.000% * 0.9334% (0.30 0.02 0.02) = 0.000% HN GLY 53 - HB VAL 114 60.76 +/-13.50 0.000% * 2.1591% (0.69 0.02 0.02) = 0.000% HN VAL 97 - HB VAL 114 49.09 +/- 5.29 0.000% * 0.9680% (0.31 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2736 (7.83, 0.89, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.125, support = 3.61, residual support = 38.6: HN VAL 97 - QG1 VAL 97 2.83 +/- 0.23 99.995% * 97.1501% (0.12 3.61 38.63) = 100.000% kept HN GLY 53 - QG2 VAL 38 16.77 +/- 0.59 0.003% * 1.1391% (0.26 0.02 0.02) = 0.000% HN VAL 97 - QG2 VAL 38 18.15 +/- 1.28 0.002% * 0.5107% (0.12 0.02 0.02) = 0.000% HN GLY 53 - QG1 VAL 97 23.85 +/- 2.00 0.000% * 1.2001% (0.28 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2737 (8.12, 4.10, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 3.27, residual support = 19.0: O HN THR 106 - HA THR 106 2.91 +/- 0.05 99.998% * 95.6325% (0.54 3.27 18.99) = 100.000% kept HN TYR 100 - HA THR 106 19.98 +/- 1.41 0.001% * 0.3875% (0.36 0.02 0.02) = 0.000% HN THR 2 - HA THR 106 37.91 +/- 8.33 0.000% * 0.8624% (0.80 0.02 0.02) = 0.000% HN GLY 25 - HA THR 106 33.56 +/- 6.52 0.000% * 0.7890% (0.73 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 106 37.77 +/- 8.20 0.000% * 1.0233% (0.95 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 106 38.10 +/- 4.04 0.000% * 0.9531% (0.89 0.02 0.02) = 0.000% HN LEU 71 - HA THR 106 37.20 +/- 5.16 0.000% * 0.3522% (0.33 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2738 (8.13, 4.06, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 3.05, residual support = 19.0: O HN THR 106 - HB THR 106 2.65 +/- 0.30 99.997% * 85.7325% (0.15 3.05 18.99) = 100.000% kept HN TYR 100 - HB THR 106 20.67 +/- 1.54 0.001% * 3.1581% (0.87 0.02 0.02) = 0.000% HN SER 113 - HB THR 106 18.90 +/- 2.09 0.002% * 0.7205% (0.20 0.02 0.02) = 0.000% HN GLY 25 - HB THR 106 34.19 +/- 6.67 0.000% * 3.6086% (0.99 0.02 0.02) = 0.000% HN ALA 116 - HB THR 106 29.07 +/- 2.97 0.000% * 1.1237% (0.31 0.02 0.02) = 0.000% HN THR 2 - HB THR 106 38.53 +/- 8.33 0.000% * 1.2419% (0.34 0.02 0.02) = 0.000% HN GLU- 8 - HB THR 106 38.38 +/- 8.10 0.000% * 2.7824% (0.76 0.02 0.02) = 0.000% HN LYS+ 119 - HB THR 106 37.40 +/- 4.43 0.000% * 1.6323% (0.45 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2739 (8.16, 4.42, 59.02 ppm): 22 chemical-shift based assignments, quality = 0.629, support = 3.6, residual support = 37.0: O HN TYR 107 - HA TYR 107 2.84 +/- 0.15 18.990% * 55.3205% (0.89 4.06 74.23) = 37.786% kept O HN GLY 108 - HA TYR 107 2.55 +/- 0.40 39.657% * 25.1873% (0.38 4.34 20.03) = 35.927% kept O HN SER 113 - HA SER 113 2.48 +/- 0.21 41.330% * 17.6832% (0.60 1.94 6.61) = 26.287% kept HN ALA 116 - HA SER 113 9.23 +/- 0.72 0.021% * 0.1758% (0.57 0.02 0.02) = 0.000% HN SER 113 - HA TYR 107 16.96 +/- 1.28 0.000% * 0.2826% (0.92 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 19.09 +/- 1.23 0.000% * 0.1758% (0.57 0.02 0.02) = 0.000% HN GLY 108 - HA SER 113 16.39 +/- 0.70 0.000% * 0.0749% (0.24 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 23.22 +/- 1.67 0.000% * 0.1267% (0.41 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 27.19 +/- 1.86 0.000% * 0.2727% (0.89 0.02 0.02) = 0.000% HN LYS+ 99 - HA TYR 107 26.04 +/- 1.56 0.000% * 0.1162% (0.38 0.02 0.02) = 0.000% HN GLY 86 - HA TYR 107 34.09 +/- 9.18 0.000% * 0.0382% (0.12 0.02 0.02) = 0.000% HN GLY 87 - HA TYR 107 35.74 +/- 9.14 0.000% * 0.0436% (0.14 0.02 0.02) = 0.000% HN MET 96 - HA TYR 107 33.05 +/- 2.89 0.000% * 0.0964% (0.31 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 35.91 +/- 7.29 0.000% * 0.0436% (0.14 0.02 0.02) = 0.000% HN GLY 64 - HA TYR 107 35.37 +/- 4.74 0.000% * 0.0382% (0.12 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.53 +/- 3.57 0.000% * 0.0817% (0.27 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 47.55 +/-11.38 0.000% * 0.0281% (0.09 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 113 42.10 +/- 3.85 0.000% * 0.0749% (0.24 0.02 0.02) = 0.000% HN MET 96 - HA SER 113 48.07 +/- 5.96 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% HN GLY 86 - HA SER 113 47.96 +/-10.59 0.000% * 0.0247% (0.08 0.02 0.02) = 0.000% HN GLY 87 - HA SER 113 49.56 +/-10.65 0.000% * 0.0281% (0.09 0.02 0.02) = 0.000% HN GLY 64 - HA SER 113 49.29 +/- 8.18 0.000% * 0.0247% (0.08 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2740 (8.35, 4.42, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.476, support = 0.952, residual support = 4.23: HN ASP- 112 - HA SER 113 3.66 +/- 0.03 98.882% * 67.7522% (0.48 0.95 4.23) = 99.957% kept HN ASP- 105 - HA TYR 107 8.04 +/- 0.55 0.973% * 2.7486% (0.92 0.02 0.02) = 0.040% HN ASP- 104 - HA TYR 107 11.50 +/- 0.65 0.110% * 1.0339% (0.35 0.02 0.02) = 0.002% HN ASP- 112 - HA TYR 107 15.24 +/- 1.21 0.023% * 2.2058% (0.74 0.02 0.02) = 0.001% HN GLU- 101 - HA TYR 107 20.92 +/- 1.38 0.003% * 2.2058% (0.74 0.02 0.02) = 0.000% HN ASP- 83 - HA TYR 107 34.80 +/- 9.48 0.001% * 2.2058% (0.74 0.02 0.02) = 0.000% HN ASP- 105 - HA SER 113 25.02 +/- 1.79 0.001% * 1.7723% (0.59 0.02 0.02) = 0.000% HN ASN 88 - HA TYR 107 36.98 +/- 9.25 0.001% * 2.7486% (0.92 0.02 0.02) = 0.000% HN VAL 39 - HA TYR 107 30.90 +/- 9.62 0.004% * 0.4250% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HA TYR 107 39.12 +/- 8.56 0.000% * 2.6585% (0.89 0.02 0.02) = 0.000% HN THR 11 - HA TYR 107 37.69 +/-10.03 0.000% * 2.4705% (0.83 0.02 0.02) = 0.000% HN ASP- 104 - HA SER 113 28.46 +/- 1.90 0.000% * 0.6666% (0.22 0.02 0.02) = 0.000% HN GLU- 3 - HA SER 113 49.14 +/-13.26 0.000% * 1.7142% (0.57 0.02 0.02) = 0.000% HN THR 11 - HA SER 113 48.78 +/-13.78 0.000% * 1.5930% (0.53 0.02 0.02) = 0.000% HN LEU 28 - HA TYR 107 34.29 +/- 5.31 0.000% * 0.5452% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - HA SER 113 37.66 +/- 2.53 0.000% * 1.4223% (0.48 0.02 0.02) = 0.000% HN ASP- 83 - HA SER 113 47.79 +/-11.67 0.000% * 1.4223% (0.48 0.02 0.02) = 0.000% HN ASN 88 - HA SER 113 50.31 +/-11.29 0.000% * 1.7723% (0.59 0.02 0.02) = 0.000% HN VAL 4 - HA TYR 107 39.75 +/- 8.66 0.000% * 0.3728% (0.12 0.02 0.02) = 0.000% HN VAL 39 - HA SER 113 43.73 +/-11.77 0.000% * 0.2741% (0.09 0.02 0.02) = 0.000% HN VAL 4 - HA SER 113 49.51 +/-13.67 0.000% * 0.2404% (0.08 0.02 0.02) = 0.000% HN GLN 56 - HA TYR 107 48.70 +/- 8.08 0.000% * 0.8502% (0.28 0.02 0.02) = 0.000% HN LEU 28 - HA SER 113 47.73 +/- 8.78 0.000% * 0.3515% (0.12 0.02 0.02) = 0.000% HN GLN 56 - HA SER 113 59.12 +/-13.15 0.000% * 0.5482% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2741 (7.07, 4.42, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 4.8, residual support = 74.2: QD TYR 107 - HA TYR 107 2.32 +/- 0.13 99.999% * 98.2961% (0.71 4.80 74.23) = 100.000% kept QD TYR 107 - HA SER 113 16.44 +/- 1.07 0.001% * 0.2642% (0.45 0.02 0.02) = 0.000% QD TYR 100 - HA TYR 107 19.76 +/- 1.83 0.000% * 0.3682% (0.63 0.02 0.02) = 0.000% HD22 ASN 29 - HA TYR 107 31.40 +/- 4.27 0.000% * 0.5071% (0.87 0.02 0.02) = 0.000% QD TYR 100 - HA SER 113 34.67 +/- 3.04 0.000% * 0.2374% (0.41 0.02 0.02) = 0.000% HD22 ASN 29 - HA SER 113 45.86 +/- 7.33 0.000% * 0.3270% (0.56 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2742 (4.42, 3.06, 38.63 ppm): 16 chemical-shift based assignments, quality = 0.966, support = 4.31, residual support = 74.2: O T HA TYR 107 - HB2 TYR 107 2.90 +/- 0.11 99.971% * 97.6007% (0.97 4.31 74.23) = 100.000% kept HA SER 103 - HB2 TYR 107 13.37 +/- 1.13 0.012% * 0.4456% (0.95 0.02 0.02) = 0.000% T HA SER 113 - HB2 TYR 107 19.01 +/- 1.16 0.001% * 0.4141% (0.88 0.02 0.02) = 0.000% HB THR 42 - HB2 TYR 107 27.75 +/- 7.54 0.001% * 0.3528% (0.75 0.02 0.02) = 0.000% HA MET 102 - HB2 TYR 107 16.26 +/- 1.23 0.004% * 0.0625% (0.13 0.02 0.02) = 0.000% HB THR 42 - HB2 ASN 12 16.42 +/- 0.45 0.003% * 0.0689% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASN 12 16.66 +/- 0.61 0.003% * 0.0404% (0.09 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASN 12 16.72 +/- 1.18 0.003% * 0.0371% (0.08 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASN 12 18.30 +/- 0.31 0.002% * 0.0511% (0.11 0.02 0.02) = 0.000% HA SER 103 - HB2 ASN 12 32.24 +/- 6.69 0.000% * 0.0871% (0.19 0.02 0.02) = 0.000% T HA TYR 107 - HB2 ASN 12 39.91 +/-10.15 0.000% * 0.0884% (0.19 0.02 0.02) = 0.000% HA TYR 77 - HB2 TYR 107 43.55 +/- 8.12 0.000% * 0.2614% (0.56 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 TYR 107 43.81 +/- 6.33 0.000% * 0.2070% (0.44 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASN 12 51.51 +/-13.56 0.000% * 0.0809% (0.17 0.02 0.02) = 0.000% HA MET 102 - HB2 ASN 12 31.30 +/- 5.91 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% HA GLN 56 - HB2 TYR 107 49.00 +/- 7.87 0.000% * 0.1898% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.07, 2.95, 38.63 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 4.29, residual support = 74.2: O QD TYR 107 - HB3 TYR 107 2.51 +/- 0.21 100.000% * 99.0128% (0.75 4.29 74.23) = 100.000% kept QD TYR 100 - HB3 TYR 107 20.46 +/- 1.88 0.000% * 0.4153% (0.68 0.02 0.02) = 0.000% HD22 ASN 29 - HB3 TYR 107 32.05 +/- 4.15 0.000% * 0.5719% (0.93 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.16, 2.95, 38.63 ppm): 11 chemical-shift based assignments, quality = 0.747, support = 3.68, residual support = 54.0: O HN TYR 107 - HB3 TYR 107 3.22 +/- 0.37 45.266% * 65.9440% (0.95 3.48 74.23) = 62.601% kept HN GLY 108 - HB3 TYR 107 3.13 +/- 0.78 54.730% * 32.5837% (0.41 4.03 20.03) = 37.399% kept HN SER 113 - HB3 TYR 107 16.35 +/- 0.99 0.003% * 0.3932% (0.99 0.02 0.02) = 0.000% HN ALA 116 - HB3 TYR 107 26.59 +/- 1.63 0.000% * 0.3794% (0.95 0.02 0.02) = 0.000% HN TYR 100 - HB3 TYR 107 24.04 +/- 1.71 0.000% * 0.1763% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 TYR 107 26.90 +/- 1.42 0.000% * 0.1616% (0.41 0.02 0.02) = 0.000% HN GLY 86 - HB3 TYR 107 34.85 +/- 9.43 0.000% * 0.0532% (0.13 0.02 0.02) = 0.000% HN MET 96 - HB3 TYR 107 33.80 +/- 2.91 0.000% * 0.1341% (0.34 0.02 0.02) = 0.000% HN GLY 87 - HB3 TYR 107 36.54 +/- 9.35 0.000% * 0.0607% (0.15 0.02 0.02) = 0.000% HN GLY 25 - HB3 TYR 107 36.23 +/- 7.36 0.000% * 0.0607% (0.15 0.02 0.02) = 0.000% HN GLY 64 - HB3 TYR 107 36.00 +/- 4.80 0.000% * 0.0532% (0.13 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2745 (8.16, 3.06, 38.63 ppm): 22 chemical-shift based assignments, quality = 0.951, support = 3.42, residual support = 74.2: O HN TYR 107 - HB2 TYR 107 2.47 +/- 0.38 92.737% * 96.9690% (0.95 3.42 74.23) = 99.981% kept HN GLY 108 - HB2 TYR 107 4.10 +/- 0.51 7.204% * 0.2416% (0.41 0.02 20.03) = 0.019% HN SER 113 - HB2 TYR 107 17.57 +/- 1.10 0.001% * 0.5878% (0.99 0.02 0.02) = 0.000% HN GLY 86 - HB2 ASN 12 9.76 +/- 0.42 0.032% * 0.0155% (0.03 0.02 0.02) = 0.000% HN GLY 87 - HB2 ASN 12 10.29 +/- 0.36 0.024% * 0.0177% (0.03 0.02 0.02) = 0.000% HN TYR 100 - HB2 TYR 107 22.72 +/- 1.56 0.000% * 0.2635% (0.44 0.02 0.02) = 0.000% HN ALA 116 - HB2 TYR 107 27.81 +/- 2.03 0.000% * 0.5673% (0.95 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 TYR 107 25.57 +/- 1.32 0.000% * 0.2416% (0.41 0.02 0.02) = 0.000% HN GLY 86 - HB2 TYR 107 33.83 +/- 9.37 0.000% * 0.0795% (0.13 0.02 0.02) = 0.000% HN MET 96 - HB2 ASN 12 23.50 +/- 1.17 0.000% * 0.0392% (0.07 0.02 0.02) = 0.000% HN GLY 87 - HB2 TYR 107 35.50 +/- 9.31 0.000% * 0.0907% (0.15 0.02 0.02) = 0.000% HN GLY 64 - HB2 ASN 12 20.49 +/- 0.65 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HN TYR 100 - HB2 ASN 12 28.09 +/- 3.96 0.000% * 0.0515% (0.09 0.02 0.02) = 0.000% HN MET 96 - HB2 TYR 107 32.58 +/- 2.73 0.000% * 0.2005% (0.34 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 12 27.04 +/- 2.96 0.000% * 0.0472% (0.08 0.02 0.02) = 0.000% HN TYR 107 - HB2 ASN 12 38.97 +/-10.39 0.000% * 0.1108% (0.19 0.02 0.02) = 0.000% HN GLY 25 - HB2 TYR 107 35.35 +/- 6.96 0.000% * 0.0907% (0.15 0.02 0.02) = 0.000% HN GLY 64 - HB2 TYR 107 34.87 +/- 4.46 0.000% * 0.0795% (0.13 0.02 0.02) = 0.000% HN GLY 25 - HB2 ASN 12 26.79 +/- 0.35 0.000% * 0.0177% (0.03 0.02 0.02) = 0.000% HN SER 113 - HB2 ASN 12 50.09 +/-13.35 0.000% * 0.1148% (0.19 0.02 0.02) = 0.000% HN GLY 108 - HB2 ASN 12 41.43 +/-10.63 0.000% * 0.0472% (0.08 0.02 0.02) = 0.000% HN ALA 116 - HB2 ASN 12 58.38 +/-14.38 0.000% * 0.1108% (0.19 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2747 (8.33, 4.28, 62.25 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 1.0, residual support = 1.0: O HN ASP- 112 - HA THR 111 2.42 +/- 0.12 99.999% * 87.9540% (0.85 1.00 1.00) = 100.000% kept HN ASP- 105 - HA THR 111 19.60 +/- 1.63 0.000% * 1.2521% (0.60 0.02 0.02) = 0.000% HN VAL 39 - HA THR 111 39.24 +/-11.15 0.000% * 1.1056% (0.53 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 111 32.45 +/- 2.22 0.000% * 1.7591% (0.85 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 111 43.32 +/-11.00 0.000% * 1.7591% (0.85 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 111 45.63 +/-11.83 0.000% * 1.4595% (0.70 0.02 0.02) = 0.000% HN ASN 88 - HA THR 111 45.79 +/-10.68 0.000% * 1.2521% (0.60 0.02 0.02) = 0.000% HN THR 11 - HA THR 111 44.79 +/-12.70 0.000% * 0.6841% (0.33 0.02 0.02) = 0.000% HN LEU 28 - HA THR 111 43.30 +/- 7.75 0.000% * 1.2521% (0.60 0.02 0.02) = 0.000% HN GLN 56 - HA THR 111 55.55 +/-11.55 0.000% * 1.5225% (0.73 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2748 (8.16, 3.83, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 1.6, residual support = 6.61: O HN SER 113 - QB SER 113 2.63 +/- 0.48 99.741% * 95.1027% (1.00 1.60 6.61) = 99.997% kept HN ALA 116 - QB SER 113 7.84 +/- 0.91 0.253% * 1.1468% (0.96 0.02 0.02) = 0.003% HN GLY 108 - QB SER 113 15.35 +/- 0.76 0.004% * 0.4885% (0.41 0.02 0.02) = 0.000% HN TYR 107 - QB SER 113 17.59 +/- 1.15 0.002% * 1.1468% (0.96 0.02 0.02) = 0.000% HN TYR 100 - QB SER 113 35.65 +/- 3.15 0.000% * 0.5328% (0.45 0.02 0.02) = 0.000% HN LYS+ 99 - QB SER 113 37.96 +/- 3.49 0.000% * 0.4885% (0.41 0.02 0.02) = 0.000% HN GLY 25 - QB SER 113 42.54 +/-10.11 0.000% * 0.1834% (0.15 0.02 0.02) = 0.000% HN GLY 86 - QB SER 113 42.96 +/- 9.62 0.000% * 0.1608% (0.14 0.02 0.02) = 0.000% HN GLY 87 - QB SER 113 44.39 +/- 9.71 0.000% * 0.1834% (0.15 0.02 0.02) = 0.000% HN MET 96 - QB SER 113 43.18 +/- 5.42 0.000% * 0.4054% (0.34 0.02 0.02) = 0.000% HN GLY 64 - QB SER 113 44.17 +/- 7.35 0.000% * 0.1608% (0.14 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2749 (7.22, 4.41, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.126, support = 0.0199, residual support = 0.0199: HD1 TRP 117 - HA SER 113 14.21 +/- 2.38 78.587% * 29.5231% (0.13 0.02 0.02) = 88.322% kept HN MET 46 - HA SER 103 21.29 +/- 5.24 19.283% * 15.0454% (0.07 0.02 0.02) = 11.044% kept HN MET 46 - HA TYR 107 31.89 +/- 6.92 1.230% * 5.7595% (0.03 0.02 0.02) = 0.270% HD1 TRP 117 - HA TYR 107 31.63 +/- 3.62 0.684% * 7.3217% (0.03 0.02 0.02) = 0.191% HN MET 46 - HA SER 113 46.36 +/- 8.45 0.102% * 23.2237% (0.11 0.02 0.02) = 0.090% HD1 TRP 117 - HA SER 103 43.32 +/- 4.50 0.114% * 19.1265% (0.09 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 20 structures by 7.88 A, eliminated. Peak unassigned. Peak 2751 (8.14, 4.41, 58.69 ppm): 18 chemical-shift based assignments, quality = 0.362, support = 2.28, residual support = 17.4: O HN SER 113 - HA SER 113 2.48 +/- 0.21 67.716% * 67.0035% (0.42 1.94 6.61) = 84.106% kept O HN TYR 107 - HA TYR 107 2.84 +/- 0.15 32.228% * 26.6027% (0.08 4.06 74.23) = 15.893% kept HN ALA 116 - HA SER 113 9.23 +/- 0.72 0.038% * 0.8394% (0.51 0.02 0.02) = 0.001% HN TYR 100 - HA SER 103 10.69 +/- 0.75 0.012% * 0.6010% (0.36 0.02 0.02) = 0.000% HN TYR 107 - HA SER 103 12.70 +/- 0.64 0.004% * 0.3425% (0.21 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 19.09 +/- 1.23 0.000% * 0.5287% (0.32 0.02 0.02) = 0.000% HN SER 113 - HA TYR 107 16.96 +/- 1.28 0.001% * 0.1712% (0.10 0.02 0.02) = 0.000% HN GLY 25 - HA SER 103 27.35 +/- 5.03 0.000% * 0.3686% (0.22 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 23.22 +/- 1.67 0.000% * 0.2301% (0.14 0.02 0.02) = 0.000% HN SER 113 - HA SER 103 29.10 +/- 1.89 0.000% * 0.4472% (0.27 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 27.19 +/- 1.86 0.000% * 0.2082% (0.13 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 47.55 +/-11.38 0.000% * 0.5690% (0.34 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.53 +/- 3.57 0.000% * 0.9277% (0.56 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 103 32.52 +/- 5.06 0.000% * 0.1623% (0.10 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 35.91 +/- 7.29 0.000% * 0.1411% (0.08 0.02 0.02) = 0.000% HN ALA 116 - HA SER 103 39.10 +/- 2.73 0.000% * 0.5438% (0.33 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 113 50.51 +/-13.47 0.000% * 0.2506% (0.15 0.02 0.02) = 0.000% HN GLU- 8 - HA TYR 107 40.01 +/- 8.87 0.000% * 0.0621% (0.04 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2752 (4.32, 3.86, 63.87 ppm): 18 chemical-shift based assignments, quality = 0.307, support = 1.93, residual support = 10.5: O T HA SER 95 - QB SER 95 2.22 +/- 0.06 98.891% * 92.5377% (0.31 1.93 10.46) = 99.996% kept T HA ASN 29 - QB SER 95 5.41 +/- 0.61 0.664% * 0.2532% (0.08 0.02 0.76) = 0.002% HB2 SER 27 - QB SER 95 5.74 +/- 0.35 0.371% * 0.4174% (0.13 0.02 0.02) = 0.002% HA LYS+ 66 - QB SER 95 7.54 +/- 0.15 0.065% * 0.3134% (0.10 0.02 0.82) = 0.000% HA VAL 82 - QB SER 95 14.94 +/- 0.64 0.001% * 0.9105% (0.29 0.02 0.02) = 0.000% T HA LYS+ 69 - QB SER 95 13.83 +/- 0.23 0.002% * 0.3810% (0.12 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 113 11.54 +/- 0.49 0.005% * 0.1227% (0.04 0.02 0.02) = 0.000% T HA ASP- 75 - QB SER 95 17.74 +/- 0.39 0.000% * 0.8129% (0.26 0.02 0.02) = 0.000% T HA ASP- 55 - QB SER 95 21.38 +/- 0.31 0.000% * 0.9798% (0.31 0.02 0.02) = 0.000% HA VAL 82 - QB SER 113 42.90 +/-10.72 0.000% * 0.5560% (0.18 0.02 0.02) = 0.000% HA ASP- 75 - QB SER 113 46.55 +/-12.05 0.000% * 0.4964% (0.16 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 95 34.67 +/- 4.26 0.000% * 0.2009% (0.06 0.02 0.02) = 0.000% T HA SER 95 - QB SER 113 44.60 +/- 6.30 0.000% * 0.5864% (0.19 0.02 0.02) = 0.000% HB2 SER 27 - QB SER 113 41.98 +/- 7.44 0.000% * 0.2549% (0.08 0.02 0.02) = 0.000% HA ASP- 55 - QB SER 113 52.03 +/-12.41 0.000% * 0.5983% (0.19 0.02 0.02) = 0.000% T HA LYS+ 69 - QB SER 113 47.19 +/-10.36 0.000% * 0.2327% (0.07 0.02 0.02) = 0.000% HA LYS+ 66 - QB SER 113 44.50 +/- 8.12 0.000% * 0.1913% (0.06 0.02 0.02) = 0.000% HA ASN 29 - QB SER 113 40.66 +/- 6.84 0.000% * 0.1546% (0.05 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2753 (8.41, 3.86, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 3.16, residual support = 10.5: O HN SER 95 - QB SER 95 3.02 +/- 0.29 99.585% * 97.1140% (0.29 3.16 10.46) = 99.998% kept HN GLU- 98 - QB SER 95 8.19 +/- 0.81 0.325% * 0.4427% (0.21 0.02 0.02) = 0.001% HN ARG+ 110 - QB SER 113 10.01 +/- 0.52 0.088% * 0.3193% (0.15 0.02 0.02) = 0.000% HN ALA 13 - QB SER 95 18.82 +/- 0.65 0.002% * 0.5936% (0.28 0.02 0.02) = 0.000% HN ALA 13 - QB SER 113 43.38 +/-12.33 0.000% * 0.3624% (0.17 0.02 0.02) = 0.000% HN ARG+ 110 - QB SER 95 35.95 +/- 4.57 0.000% * 0.5229% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - QB SER 113 39.47 +/- 3.92 0.000% * 0.2703% (0.13 0.02 0.02) = 0.000% HN SER 95 - QB SER 113 44.20 +/- 5.94 0.000% * 0.3747% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2754 (7.84, 4.01, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 3.43, residual support = 38.6: O HN VAL 97 - HA VAL 97 2.85 +/- 0.07 99.981% * 95.8701% (0.22 3.43 38.63) = 100.000% kept HN LYS+ 118 - HA VAL 114 12.34 +/- 0.92 0.019% * 0.4778% (0.19 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 97 28.37 +/- 1.14 0.000% * 0.4159% (0.17 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 49.54 +/- 5.59 0.000% * 1.7689% (0.71 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 61.07 +/-13.76 0.000% * 1.3163% (0.52 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 58.22 +/- 7.52 0.000% * 0.1510% (0.06 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2755 (8.21, 4.01, 62.90 ppm): 16 chemical-shift based assignments, quality = 0.763, support = 1.0, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.38 +/- 0.15 99.940% * 93.7714% (0.76 1.00 2.00) = 100.000% kept HN ASP- 93 - HA VAL 97 10.94 +/- 2.02 0.023% * 0.4960% (0.20 0.02 0.02) = 0.000% HN THR 111 - HA VAL 114 10.92 +/- 0.28 0.011% * 0.5801% (0.24 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 97 10.36 +/- 1.13 0.019% * 0.1481% (0.06 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 97 13.25 +/- 1.84 0.005% * 0.1651% (0.07 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 97 18.63 +/- 2.36 0.001% * 0.1481% (0.06 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 97 19.43 +/- 2.61 0.001% * 0.1322% (0.05 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 114 48.29 +/- 9.90 0.000% * 0.5226% (0.21 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 27.13 +/- 1.28 0.000% * 0.0804% (0.03 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 53.74 +/- 7.49 0.000% * 1.5700% (0.64 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 39.09 +/- 3.70 0.000% * 0.1833% (0.07 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 114 52.24 +/- 8.83 0.000% * 0.4687% (0.19 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 114 50.76 +/-10.68 0.000% * 0.4687% (0.19 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 50.47 +/- 5.28 0.000% * 0.5925% (0.24 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 114 52.30 +/-10.75 0.000% * 0.4185% (0.17 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 59.96 +/-13.59 0.000% * 0.2544% (0.10 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2756 (8.41, 4.01, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.156, support = 2.82, residual support = 16.1: O HN GLU- 98 - HA VAL 97 2.31 +/- 0.16 99.627% * 87.8892% (0.16 2.82 16.14) = 99.996% kept HN SER 95 - HA VAL 97 6.57 +/- 1.01 0.371% * 0.8634% (0.22 0.02 0.14) = 0.004% HN ARG+ 110 - HA VAL 114 13.82 +/- 0.71 0.002% * 2.3289% (0.58 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 97 24.27 +/- 1.85 0.000% * 0.8351% (0.21 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 51.29 +/-13.88 0.000% * 2.6433% (0.66 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 36.53 +/- 3.01 0.000% * 0.7358% (0.18 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 46.95 +/- 4.64 0.000% * 1.9713% (0.49 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 52.22 +/- 6.87 0.000% * 2.7329% (0.69 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2757 (8.16, 1.27, 60.63 ppm): 11 chemical-shift based assignments, quality = 0.891, support = 1.0, residual support = 4.54: O HN ALA 116 - QB ALA 116 2.67 +/- 0.22 99.942% * 92.0701% (0.89 1.00 4.54) = 99.999% kept HN SER 113 - QB ALA 116 10.03 +/- 0.81 0.058% * 1.9081% (0.92 0.02 0.02) = 0.001% HN TYR 107 - QB ALA 116 24.08 +/- 1.74 0.000% * 1.8414% (0.89 0.02 0.02) = 0.000% HN GLY 108 - QB ALA 116 21.90 +/- 1.32 0.000% * 0.7844% (0.38 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 116 40.53 +/- 3.38 0.000% * 0.8554% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 116 42.53 +/- 3.73 0.000% * 0.7844% (0.38 0.02 0.02) = 0.000% HN GLY 25 - QB ALA 116 46.28 +/-11.18 0.000% * 0.2944% (0.14 0.02 0.02) = 0.000% HN MET 96 - QB ALA 116 47.23 +/- 5.57 0.000% * 0.6509% (0.31 0.02 0.02) = 0.000% HN GLY 86 - QB ALA 116 47.02 +/- 8.44 0.000% * 0.2582% (0.12 0.02 0.02) = 0.000% HN GLY 87 - QB ALA 116 48.26 +/- 8.48 0.000% * 0.2944% (0.14 0.02 0.02) = 0.000% HN GLY 64 - QB ALA 116 48.07 +/- 7.74 0.000% * 0.2582% (0.12 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1744 with multiple volume contributions : 445 eliminated by violation filter : 150 Peaks: selected : 2572 without assignment : 170 with assignment : 2402 with unique assignment : 1946 with multiple assignment : 456 with reference assignment : 373 with identical reference assignment : 266 with compatible reference assignment : 107 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2029 Atoms with eliminated volume contribution > 2.5: HB2 TYR 5 3.2 QG2 THR 10 4.7 HG2 PRO 17 2.8 QB ALA 24 2.9 HG2 LYS+ 32 3.5 HB2 LEU 35 2.7 HG LEU 35 4.9 HA LEU 37 2.9 HB2 LEU 37 3.0 HB THR 41 4.1 QG2 VAL 43 4.9 HG2 ARG+ 47 5.0 HA GLN 49 6.2 HG LEU 50 5.5 HA GLU- 60 11.9 HG2 GLU- 60 3.8 HA VAL 73 7.0 QG1 VAL 73 3.9 HA ARG+ 78 2.9 HG3 ARG+ 78 2.9 QG1 VAL 82 4.5 HB2 ASP- 83 3.1 Peak 2 (7.29, 7.29, 137.88 ppm): 1 diagonal assignment: * HE1 HIS 80 - HE1 HIS 80 (0.80) kept Peak 4 (7.06, 7.06, 133.29 ppm): 2 diagonal assignments: * QD TYR 100 - QD TYR 100 (1.00) kept QD TYR 107 - QD TYR 107 (0.07) kept Peak 6 (7.27, 7.27, 132.58 ppm): 1 diagonal assignment: * QD PHE 16 - QD PHE 16 (0.96) kept Peak 7 (6.93, 6.93, 132.64 ppm): 1 diagonal assignment: * QD TYR 22 - QD TYR 22 (1.00) kept Peak 9 (7.18, 7.18, 131.93 ppm): 1 diagonal assignment: * QD PHE 91 - QD PHE 91 (1.00) kept Peak 10 (7.35, 7.35, 131.43 ppm): 1 diagonal assignment: * QE PHE 16 - QE PHE 16 (1.00) kept Peak 11 (7.28, 7.28, 131.79 ppm): 1 diagonal assignment: * QE PHE 91 - QE PHE 91 (1.00) kept Peak 13 (6.94, 6.94, 131.08 ppm): 1 diagonal assignment: * QD TYR 77 - QD TYR 77 (1.00) kept Peak 14 (6.72, 6.72, 130.50 ppm): 1 diagonal assignment: * QD TYR 5 - QD TYR 5 (0.96) kept Peak 15 (7.30, 7.30, 129.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (7.21, 7.21, 129.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (7.27, 7.27, 127.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.19, 7.19, 127.34 ppm): 1 diagonal assignment: * HD1 TRP 117 - HD1 TRP 117 (1.00) kept Peak 19 (7.23, 7.23, 124.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (7.17, 7.17, 124.64 ppm): 1 diagonal assignment: * HH2 TRP 117 - HH2 TRP 117 (1.00) kept Peak 21 (7.60, 7.60, 121.11 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.22) kept Peak 22 (7.53, 7.53, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (6.84, 6.84, 118.79 ppm): 1 diagonal assignment: * QE TYR 77 - QE TYR 77 (1.00) kept Peak 25 (6.44, 6.44, 118.50 ppm): 1 diagonal assignment: * QE TYR 5 - QE TYR 5 (1.00) kept Peak 28 (6.99, 6.99, 117.72 ppm): 1 diagonal assignment: * HD2 HIS 80 - HD2 HIS 80 (0.89) kept Peak 29 (6.50, 6.50, 117.69 ppm): 1 diagonal assignment: * QE TYR 22 - QE TYR 22 (1.00) kept Peak 31 (7.43, 7.43, 114.58 ppm): 1 diagonal assignment: * HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept Peak 32 (7.09, 7.09, 122.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (7.69, 7.69, 121.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (6.76, 6.76, 118.33 ppm): 2 diagonal assignments: * QE TYR 100 - QE TYR 100 (1.00) kept QE TYR 107 - QE TYR 107 (0.17) kept Peak 37 (7.15, 7.15, 133.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (6.72, 6.72, 131.53 ppm): 1 diagonal assignment: * QD PHE 51 - QD PHE 51 (0.96) kept Peak 39 (7.00, 7.00, 131.27 ppm): 1 diagonal assignment: * QE PHE 51 - QE PHE 51 (0.70) kept Peak 40 (4.57, 7.06, 133.29 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 4.89, residual support = 51.8: HA TYR 100 - QD TYR 100 2.58 +/- 0.32 99.543% * 97.4966% (0.31 4.89 51.76) = 99.999% kept HA ASP- 105 - QD TYR 107 6.78 +/- 0.88 0.447% * 0.1554% (0.12 0.02 0.02) = 0.001% HA ASP- 105 - QD TYR 100 14.61 +/- 1.49 0.005% * 0.5790% (0.45 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 107 14.74 +/- 1.44 0.004% * 0.1554% (0.12 0.02 0.02) = 0.000% HB THR 10 - QD TYR 100 26.52 +/- 3.19 0.000% * 0.7312% (0.57 0.02 0.02) = 0.000% HA TYR 100 - QD TYR 107 20.26 +/- 1.11 0.001% * 0.1070% (0.08 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 100 32.54 +/- 3.05 0.000% * 0.5790% (0.45 0.02 0.02) = 0.000% HB THR 10 - QD TYR 107 35.95 +/- 8.52 0.000% * 0.1963% (0.15 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 41 (7.08, 7.08, 133.34 ppm): 2 diagonal assignments: * QD TYR 107 - QD TYR 107 (1.00) kept QD TYR 100 - QD TYR 100 (0.07) kept Peak 42 (4.43, 7.08, 133.34 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 4.8, residual support = 74.2: T HA TYR 107 - QD TYR 107 2.32 +/- 0.13 99.513% * 97.5709% (0.73 4.80 74.23) = 100.000% kept HA MET 102 - QD TYR 100 6.69 +/- 0.77 0.258% * 0.0564% (0.10 0.02 0.02) = 0.000% HB THR 42 - QD TYR 100 13.03 +/- 4.73 0.165% * 0.0618% (0.11 0.02 0.02) = 0.000% HA SER 103 - QD TYR 100 8.96 +/- 1.31 0.055% * 0.1033% (0.18 0.02 0.02) = 0.000% HA SER 103 - QD TYR 107 12.40 +/- 0.82 0.005% * 0.3847% (0.69 0.02 0.02) = 0.000% HA MET 102 - QD TYR 107 15.09 +/- 0.94 0.002% * 0.2102% (0.38 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 107 16.44 +/- 1.07 0.001% * 0.3171% (0.57 0.02 0.02) = 0.000% HB THR 42 - QD TYR 107 25.32 +/- 6.93 0.000% * 0.2302% (0.41 0.02 0.02) = 0.000% T HA TYR 107 - QD TYR 100 19.76 +/- 1.83 0.000% * 0.1092% (0.19 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 107 39.50 +/- 7.53 0.000% * 0.5023% (0.90 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 100 28.98 +/- 2.65 0.000% * 0.1348% (0.24 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 100 25.83 +/- 2.64 0.000% * 0.0263% (0.05 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 100 34.67 +/- 3.04 0.000% * 0.0851% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 107 39.79 +/- 5.92 0.000% * 0.0981% (0.18 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 100 32.66 +/- 2.75 0.000% * 0.0232% (0.04 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 107 44.38 +/- 7.28 0.000% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 43 (4.57, 6.76, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 2.4, residual support = 51.7: HA TYR 100 - QE TYR 100 4.46 +/- 0.12 95.956% * 92.9307% (0.25 2.40 51.76) = 99.969% kept HA ASP- 105 - QE TYR 107 8.09 +/- 1.11 3.874% * 0.6723% (0.22 0.02 0.02) = 0.029% HA ASP- 105 - QE TYR 100 15.69 +/- 1.89 0.072% * 1.6355% (0.53 0.02 0.02) = 0.001% HA ASP- 112 - QE TYR 107 15.63 +/- 2.12 0.081% * 0.6723% (0.22 0.02 0.02) = 0.001% HB THR 10 - QE TYR 100 27.20 +/- 3.94 0.003% * 1.5131% (0.49 0.02 0.02) = 0.000% HA TYR 100 - QE TYR 107 20.84 +/- 1.40 0.011% * 0.3186% (0.10 0.02 0.02) = 0.000% HA ASP- 112 - QE TYR 100 33.26 +/- 3.65 0.001% * 1.6355% (0.53 0.02 0.02) = 0.000% HB THR 10 - QE TYR 107 36.58 +/- 8.83 0.002% * 0.6220% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (6.78, 6.78, 118.33 ppm): 2 diagonal assignments: * QE TYR 107 - QE TYR 107 (1.00) kept QE TYR 100 - QE TYR 100 (0.17) kept Peak 45 (5.42, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.51, residual support = 122.6: T HA TYR 5 - QE TYR 5 4.27 +/- 0.07 98.820% * 99.8144% (0.76 3.51 122.63) = 99.998% kept HA LYS+ 21 - QE TYR 5 8.94 +/- 0.13 1.180% * 0.1856% (0.25 0.02 4.44) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 0.0196, residual support = 0.0196: HA GLN 49 - QE TYR 5 12.84 +/- 0.21 95.648% * 68.5680% (0.90 0.02 0.02) = 97.957% kept HA ASN 12 - QE TYR 5 21.50 +/- 0.22 4.352% * 31.4320% (0.41 0.02 0.02) = 2.043% Distance limit 5.50 A violated in 20 structures by 7.34 A, eliminated. Peak unassigned. Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 3.8, residual support = 29.0: T HA LYS+ 69 - QE TYR 5 2.27 +/- 0.11 98.200% * 96.0088% (0.57 3.81 29.01) = 99.992% kept HB2 SER 67 - QE TYR 5 5.75 +/- 0.54 0.425% * 0.8431% (0.95 0.02 0.02) = 0.004% HA VAL 4 - QE TYR 5 5.48 +/- 0.23 0.544% * 0.5046% (0.57 0.02 69.55) = 0.003% HA ASP- 75 - QE TYR 5 5.10 +/- 0.15 0.811% * 0.1764% (0.20 0.02 64.79) = 0.002% HA LYS+ 66 - QE TYR 5 10.20 +/- 0.19 0.012% * 0.5766% (0.65 0.02 0.02) = 0.000% HA ALA 65 - QE TYR 5 13.00 +/- 0.15 0.003% * 0.8834% (0.99 0.02 0.02) = 0.000% HA ASN 29 - QE TYR 5 14.11 +/- 0.23 0.002% * 0.6472% (0.73 0.02 0.02) = 0.000% HA LYS+ 58 - QE TYR 5 13.02 +/- 0.37 0.003% * 0.2223% (0.25 0.02 0.02) = 0.000% HA ARG+ 110 - QE TYR 5 41.06 +/- 8.56 0.000% * 0.1375% (0.15 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 48 (4.35, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.367, support = 5.6, residual support = 60.7: T HA ASP- 75 - QD TYR 5 3.48 +/- 0.16 68.703% * 19.2780% (0.19 6.32 64.79) = 52.026% kept HA VAL 4 - QD TYR 5 4.39 +/- 0.12 17.700% * 46.2881% (0.55 5.31 69.55) = 32.182% kept HA LYS+ 69 - QD TYR 5 4.66 +/- 0.11 12.064% * 33.2899% (0.55 3.82 29.01) = 15.775% kept HB2 SER 67 - QD TYR 5 6.77 +/- 0.52 1.392% * 0.2914% (0.93 0.02 0.02) = 0.016% HA LYS+ 66 - QD TYR 5 11.05 +/- 0.19 0.068% * 0.1993% (0.63 0.02 0.02) = 0.001% HA ALA 65 - QD TYR 5 13.20 +/- 0.15 0.023% * 0.3053% (0.97 0.02 0.02) = 0.000% HA ASN 29 - QD TYR 5 13.16 +/- 0.21 0.024% * 0.2237% (0.71 0.02 0.02) = 0.000% HA LYS+ 58 - QD TYR 5 13.02 +/- 0.36 0.026% * 0.0768% (0.24 0.02 0.02) = 0.000% HA ARG+ 110 - QD TYR 5 39.91 +/- 8.73 0.000% * 0.0475% (0.15 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 49 (5.42, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 5.83, residual support = 122.6: T HA TYR 5 - QD TYR 5 1.82 +/- 0.07 99.961% * 99.8882% (0.75 5.83 122.63) = 100.000% kept HA LYS+ 21 - QD TYR 5 6.77 +/- 0.13 0.039% * 0.1118% (0.24 0.02 4.44) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 50 (3.62, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 4.0, residual support = 57.1: T HA ALA 24 - QD TYR 5 2.90 +/- 0.20 99.981% * 97.8940% (0.24 4.00 57.05) = 100.000% kept HA LYS+ 32 - QD TYR 5 12.39 +/- 0.23 0.018% * 1.5002% (0.75 0.02 0.02) = 0.000% HD3 PRO 17 - QD TYR 5 18.07 +/- 0.38 0.002% * 0.6059% (0.30 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 51 (3.35, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 5.15, residual support = 24.3: T HA ARG+ 74 - QD TYR 5 3.48 +/- 0.23 84.093% * 99.8075% (0.78 5.15 24.27) = 99.982% kept HD2 ARG+ 74 - QD TYR 5 5.18 +/- 0.68 10.039% * 0.0847% (0.17 0.02 24.27) = 0.010% QB TYR 77 - QD TYR 5 5.44 +/- 0.14 5.868% * 0.1077% (0.22 0.02 0.27) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.76, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 5.49, residual support = 122.6: O T HB2 TYR 5 - QD TYR 5 2.75 +/- 0.04 99.636% * 98.6791% (0.52 5.49 122.63) = 99.999% kept T HB2 ASP- 6 - QD TYR 5 7.02 +/- 0.13 0.361% * 0.3064% (0.44 0.02 47.42) = 0.001% HG2 GLU- 36 - QD TYR 5 18.13 +/- 0.32 0.001% * 0.6819% (0.98 0.02 0.02) = 0.000% QB ASN 88 - QD TYR 5 19.12 +/- 0.54 0.001% * 0.3326% (0.48 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 53 (2.61, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.575, support = 6.68, residual support = 78.9: T HB3 ASP- 75 - QD TYR 5 2.62 +/- 0.36 43.690% * 78.5772% (0.67 7.35 64.79) = 75.534% kept O T HB3 TYR 5 - QD TYR 5 2.47 +/- 0.07 56.038% * 19.8424% (0.27 4.59 122.63) = 24.465% kept T HB3 ASP- 6 - QD TYR 5 6.17 +/- 0.20 0.238% * 0.2873% (0.90 0.02 47.42) = 0.002% HB3 ASP- 70 - QD TYR 5 8.99 +/- 0.18 0.025% * 0.1515% (0.48 0.02 1.50) = 0.000% QB ASN 29 - QD TYR 5 12.12 +/- 0.34 0.004% * 0.3003% (0.95 0.02 0.02) = 0.000% T HB3 HIS 80 - QD TYR 5 13.66 +/- 0.15 0.002% * 0.1515% (0.48 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD TYR 5 14.11 +/- 0.55 0.002% * 0.1279% (0.40 0.02 0.02) = 0.000% QE LYS+ 99 - QD TYR 5 21.63 +/- 3.53 0.000% * 0.2944% (0.93 0.02 0.02) = 0.000% HB3 ASP- 93 - QD TYR 5 18.28 +/- 1.16 0.000% * 0.1279% (0.40 0.02 0.02) = 0.000% QB MET 102 - QD TYR 5 24.66 +/- 3.58 0.000% * 0.1395% (0.44 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 54 (2.21, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.25, support = 4.86, residual support = 67.7: T HB2 LEU 68 - QD TYR 5 2.42 +/- 0.34 92.515% * 49.1128% (0.24 4.95 67.69) = 94.125% kept HG LEU 68 - QD TYR 5 3.95 +/- 0.41 6.023% * 47.0016% (0.33 3.46 67.69) = 5.865% kept HG2 GLU- 3 - QD TYR 5 5.22 +/- 0.29 1.069% * 0.3270% (0.40 0.02 2.95) = 0.007% HB2 MET 26 - QD TYR 5 6.79 +/- 0.69 0.301% * 0.2714% (0.33 0.02 0.02) = 0.002% HG2 PRO 23 - QD TYR 5 8.16 +/- 0.15 0.079% * 0.7525% (0.93 0.02 6.62) = 0.001% HG2 GLN 49 - QD TYR 5 14.18 +/- 0.41 0.003% * 0.6079% (0.75 0.02 0.02) = 0.000% HG3 GLU- 19 - QD TYR 5 12.98 +/- 0.49 0.005% * 0.1984% (0.24 0.02 0.02) = 0.000% HG3 GLU- 36 - QD TYR 5 18.70 +/- 0.22 0.001% * 0.7343% (0.90 0.02 0.02) = 0.000% HG2 MET 46 - QD TYR 5 16.50 +/- 0.47 0.001% * 0.1771% (0.22 0.02 0.02) = 0.000% QG GLU- 94 - QD TYR 5 17.87 +/- 1.07 0.001% * 0.2986% (0.37 0.02 0.02) = 0.000% QG GLU- 89 - QD TYR 5 18.01 +/- 0.45 0.001% * 0.2714% (0.33 0.02 0.02) = 0.000% QG GLU- 98 - QD TYR 5 19.28 +/- 1.93 0.001% * 0.1077% (0.13 0.02 0.02) = 0.000% QG GLU- 101 - QD TYR 5 23.05 +/- 3.22 0.000% * 0.1393% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 55 (1.88, 6.72, 130.50 ppm): 12 chemical-shift based assignments, quality = 0.753, support = 2.15, residual support = 5.87: HG3 GLU- 3 - QD TYR 5 4.27 +/- 0.22 89.005% * 45.9747% (0.75 2.14 2.95) = 88.777% kept HB2 LYS+ 69 - QD TYR 5 6.24 +/- 0.52 10.197% * 50.7100% (0.78 2.25 29.01) = 11.219% kept HB2 LYS+ 58 - QD TYR 5 10.98 +/- 0.35 0.331% * 0.2739% (0.48 0.02 0.02) = 0.002% QB GLU- 60 - QD TYR 5 14.02 +/- 0.31 0.073% * 0.4300% (0.75 0.02 0.02) = 0.001% QB LYS+ 32 - QD TYR 5 11.91 +/- 0.18 0.195% * 0.0985% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 33 - QD TYR 5 13.42 +/- 0.47 0.098% * 0.1564% (0.27 0.02 0.02) = 0.000% HB VAL 39 - QD TYR 5 17.55 +/- 0.40 0.020% * 0.5577% (0.97 0.02 0.02) = 0.000% QB GLU- 89 - QD TYR 5 18.09 +/- 0.58 0.016% * 0.5430% (0.95 0.02 0.02) = 0.000% QB GLU- 98 - QD TYR 5 19.40 +/- 1.55 0.014% * 0.5577% (0.97 0.02 0.02) = 0.000% QB GLU- 101 - QD TYR 5 22.79 +/- 2.72 0.006% * 0.4881% (0.85 0.02 0.02) = 0.000% HG3 PRO 17 - QD TYR 5 16.54 +/- 0.46 0.028% * 0.1114% (0.19 0.02 0.02) = 0.000% HB VAL 82 - QD TYR 5 17.82 +/- 0.34 0.017% * 0.0985% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (1.64, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.692, support = 3.45, residual support = 35.9: HB VAL 73 - QD TYR 5 3.21 +/- 0.17 90.873% * 53.9756% (0.71 3.37 34.94) = 93.566% kept HG LEU 7 - QD TYR 5 4.86 +/- 0.09 7.912% * 42.5886% (0.40 4.69 50.62) = 6.428% kept HB2 LEU 7 - QD TYR 5 6.78 +/- 0.06 1.045% * 0.2679% (0.59 0.02 50.62) = 0.005% HG2 LYS+ 34 - QD TYR 5 10.83 +/- 0.35 0.065% * 0.4179% (0.93 0.02 0.02) = 0.001% HD3 LYS+ 34 - QD TYR 5 12.64 +/- 0.48 0.026% * 0.3962% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD TYR 5 10.84 +/- 0.26 0.063% * 0.0862% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD TYR 5 16.25 +/- 0.83 0.006% * 0.3376% (0.75 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD TYR 5 17.01 +/- 0.73 0.004% * 0.4418% (0.98 0.02 0.02) = 0.000% QD LYS+ 92 - QD TYR 5 19.40 +/- 2.25 0.003% * 0.4263% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD TYR 5 20.97 +/- 3.30 0.002% * 0.1102% (0.24 0.02 0.02) = 0.000% QD LYS+ 119 - QD TYR 5 52.39 +/-14.97 0.000% * 0.3832% (0.85 0.02 0.02) = 0.000% QD LYS+ 120 - QD TYR 5 54.69 +/-15.57 0.000% * 0.4179% (0.93 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 5 49.46 +/-13.31 0.000% * 0.1507% (0.33 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 57 (1.15, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 4.95, residual support = 67.7: T HB3 LEU 68 - QD TYR 5 2.20 +/- 0.23 98.598% * 96.9855% (0.52 4.95 67.69) = 99.993% kept HG2 ARG+ 74 - QD TYR 5 5.20 +/- 0.72 1.292% * 0.4816% (0.63 0.02 24.27) = 0.007% QG2 THR 2 - QD TYR 5 7.31 +/- 0.30 0.082% * 0.2794% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD TYR 5 9.50 +/- 0.17 0.018% * 0.1856% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD TYR 5 11.61 +/- 0.37 0.005% * 0.3917% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 12.84 +/- 0.21 0.003% * 0.6123% (0.81 0.02 0.02) = 0.000% QG2 THR 14 - QD TYR 5 15.34 +/- 0.23 0.001% * 0.3061% (0.40 0.02 0.02) = 0.000% HB3 LEU 57 - QD TYR 5 15.95 +/- 0.18 0.001% * 0.3061% (0.40 0.02 0.02) = 0.000% QG2 THR 111 - QD TYR 5 34.41 +/- 8.32 0.000% * 0.4516% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 58 (0.87, 6.72, 130.50 ppm): 11 chemical-shift based assignments, quality = 0.527, support = 6.02, residual support = 66.0: T QD1 LEU 68 - QD TYR 5 2.23 +/- 0.31 93.349% * 37.0723% (0.48 6.13 67.69) = 89.920% kept T QD1 LEU 7 - QD TYR 5 3.68 +/- 0.09 6.270% * 61.8613% (0.97 5.02 50.62) = 10.078% kept QD1 LEU 50 - QD TYR 5 6.01 +/- 0.28 0.324% * 0.2156% (0.85 0.02 0.02) = 0.002% QD1 ILE 9 - QD TYR 5 8.49 +/- 0.08 0.039% * 0.0620% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 12.84 +/- 0.21 0.003% * 0.1969% (0.78 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 5 12.96 +/- 0.16 0.003% * 0.1210% (0.48 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 5 13.83 +/- 0.99 0.003% * 0.1407% (0.55 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 5 11.26 +/- 0.09 0.007% * 0.0435% (0.17 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 5 15.76 +/- 0.22 0.001% * 0.0384% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 5 40.14 +/-10.08 0.000% * 0.1990% (0.78 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 5 17.32 +/- 0.35 0.001% * 0.0492% (0.19 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 59 (0.73, 6.72, 130.50 ppm): 8 chemical-shift based assignments, quality = 0.273, support = 3.87, residual support = 34.9: T QG2 VAL 73 - QD TYR 5 2.55 +/- 0.21 98.212% * 94.2165% (0.27 3.87 34.94) = 99.988% kept QG2 VAL 4 - QD TYR 5 5.49 +/- 0.27 1.017% * 0.5411% (0.30 0.02 69.55) = 0.006% QD1 ILE 79 - QD TYR 5 6.45 +/- 0.18 0.416% * 0.5411% (0.30 0.02 0.02) = 0.002% QG2 ILE 48 - QD TYR 5 8.27 +/- 0.22 0.095% * 1.4037% (0.78 0.02 0.02) = 0.001% QD1 LEU 61 - QD TYR 5 7.32 +/- 0.60 0.222% * 0.5411% (0.30 0.02 0.02) = 0.001% QD2 LEU 35 - QD TYR 5 10.07 +/- 0.18 0.028% * 1.5206% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 12.84 +/- 0.21 0.006% * 0.6949% (0.39 0.02 0.02) = 0.000% QD1 LEU 57 - QD TYR 5 13.98 +/- 0.42 0.004% * 0.5411% (0.30 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 3.63, residual support = 122.6: O T QE TYR 5 - QD TYR 5 2.26 +/- 0.00 100.000% *100.0000% (0.82 3.63 122.63) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 61 (6.72, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.63, residual support = 122.6: O T QD TYR 5 - QE TYR 5 2.26 +/- 0.00 99.997% * 99.2976% (0.76 3.63 122.63) = 100.000% kept QD PHE 51 - QE TYR 5 12.68 +/- 0.22 0.003% * 0.7024% (0.98 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 62 (7.64, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.592, support = 0.0199, residual support = 1.32: HN GLY 72 - QD TYR 5 6.14 +/- 0.10 98.559% * 34.9140% (0.59 0.02 1.32) = 99.500% kept HN LYS+ 33 - QD TYR 5 12.64 +/- 0.20 1.305% * 10.0811% (0.17 0.02 0.02) = 0.380% HN PHE 16 - QD TYR 5 19.78 +/- 0.21 0.089% * 37.2381% (0.63 0.02 0.02) = 0.095% HD21 ASN 88 - QD TYR 5 21.99 +/- 0.55 0.048% * 17.7668% (0.30 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 20 structures by 0.64 A, eliminated. Peak unassigned. Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 7.45, residual support = 122.6: HN TYR 5 - QD TYR 5 3.66 +/- 0.08 99.968% * 99.6620% (0.75 7.45 122.63) = 100.000% kept HN MET 18 - QD TYR 5 13.99 +/- 0.18 0.032% * 0.3380% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 67 (9.24, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.52, residual support = 45.0: HN ASP- 6 - QD TYR 5 3.72 +/- 0.12 91.150% * 57.8874% (0.98 6.63 47.42) = 93.507% kept HN GLY 76 - QD TYR 5 5.52 +/- 0.14 8.734% * 41.9515% (0.97 4.85 9.81) = 6.493% kept HN HIS 80 - QD TYR 5 11.30 +/- 0.14 0.117% * 0.1611% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 68 (7.64, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.32, residual support = 1.32: HN GLY 72 - QE TYR 5 4.60 +/- 0.10 99.866% * 96.5672% (0.53 1.32 1.32) = 99.999% kept HN LYS+ 33 - QE TYR 5 14.14 +/- 0.20 0.120% * 0.3756% (0.14 0.02 0.02) = 0.000% HN PHE 16 - QE TYR 5 21.78 +/- 0.22 0.009% * 2.0155% (0.73 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 5 23.58 +/- 0.57 0.006% * 1.0417% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.89, residual support = 29.0: HN LYS+ 69 - QE TYR 5 2.80 +/- 0.20 99.999% * 99.2980% (0.80 5.89 29.01) = 100.000% kept HN GLU- 89 - QE TYR 5 24.17 +/- 0.49 0.000% * 0.4127% (0.98 0.02 0.02) = 0.000% HN ASP- 15 - QE TYR 5 23.27 +/- 0.29 0.000% * 0.2892% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.49, residual support = 139.6: O QE PHE 16 - QD PHE 16 2.23 +/- 0.00 99.986% * 99.1514% (0.93 4.49 139.65) = 100.000% kept HD22 ASN 12 - QD PHE 16 11.46 +/- 0.29 0.006% * 0.4307% (0.90 0.02 0.02) = 0.000% HN VAL 38 - QD PHE 16 11.24 +/- 0.31 0.006% * 0.2092% (0.44 0.02 0.02) = 0.000% HN THR 41 - QD PHE 16 13.12 +/- 0.33 0.002% * 0.0923% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - QD PHE 16 24.28 +/- 0.20 0.000% * 0.1163% (0.24 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.67, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 0.02, residual support = 0.02: HN LYS+ 33 - QD PHE 16 16.89 +/- 0.19 66.475% * 49.4406% (0.97 0.02 0.02) = 82.012% kept HN GLY 72 - QD PHE 16 22.53 +/- 0.23 11.831% * 38.1212% (0.75 0.02 0.02) = 11.254% kept HN VAL 73 - QD PHE 16 20.37 +/- 0.23 21.694% * 12.4382% (0.24 0.02 0.02) = 6.733% kept Distance limit 5.50 A violated in 20 structures by 10.28 A, eliminated. Peak unassigned. Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 5.21, residual support = 51.6: HN ASP- 15 - QD PHE 16 3.33 +/- 0.17 99.611% * 96.4807% (0.27 5.21 51.56) = 99.995% kept HN ALA 13 - QD PHE 16 8.42 +/- 0.26 0.387% * 1.2864% (0.95 0.02 0.02) = 0.005% HN SER 95 - QD PHE 16 25.10 +/- 0.71 0.001% * 1.2609% (0.93 0.02 0.02) = 0.000% HN LYS+ 69 - QD PHE 16 22.64 +/- 0.18 0.001% * 0.2638% (0.19 0.02 0.02) = 0.000% HN ARG+ 110 - QD PHE 16 38.20 +/-12.35 0.000% * 0.4114% (0.30 0.02 0.02) = 0.000% HN GLU- 98 - QD PHE 16 27.76 +/- 1.60 0.000% * 0.2968% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 73 (7.27, 7.35, 131.43 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 139.6: O QD PHE 16 - QE PHE 16 2.23 +/- 0.00 99.991% * 98.8073% (1.00 4.49 139.65) = 100.000% kept HE1 HIS 80 - QE PHE 16 10.90 +/- 0.29 0.007% * 0.1972% (0.45 0.02 0.02) = 0.000% QE PHE 91 - QE PHE 16 16.43 +/- 0.42 0.001% * 0.3945% (0.90 0.02 0.02) = 0.000% HN MET 46 - QE PHE 16 16.75 +/- 0.42 0.001% * 0.1651% (0.38 0.02 0.02) = 0.000% HN ASP- 63 - QE PHE 16 21.54 +/- 0.43 0.000% * 0.4360% (0.99 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 74 (6.50, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.75, residual support = 178.6: O T QE TYR 22 - QD TYR 22 2.26 +/- 0.00 100.000% *100.0000% (0.98 5.75 178.57) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 75 (6.93, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.75, residual support = 178.6: O QD TYR 22 - QE TYR 22 2.26 +/- 0.00 99.982% * 99.4704% (0.99 5.75 178.57) = 100.000% kept QD TYR 77 - QE TYR 22 9.63 +/- 0.27 0.017% * 0.3459% (0.99 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 22 15.81 +/- 0.75 0.001% * 0.1836% (0.53 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 76 (8.56, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 8.23, residual support = 178.6: HN TYR 22 - QD TYR 22 3.22 +/- 0.14 99.994% * 99.2986% (0.31 8.23 178.57) = 100.000% kept HN GLU- 94 - QD TYR 22 16.22 +/- 0.44 0.006% * 0.7014% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 77 (7.01, 6.72, 131.53 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 3.97, residual support = 160.2: O T QE PHE 51 - QD PHE 51 2.23 +/- 0.00 99.546% * 99.8870% (0.97 3.97 160.19) = 99.999% kept HD2 HIS 80 - QD PHE 51 5.54 +/- 0.31 0.454% * 0.1130% (0.22 0.02 19.65) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.72, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.97, residual support = 160.2: O T QD PHE 51 - QE PHE 51 2.23 +/- 0.00 99.998% * 99.5803% (0.83 3.97 160.19) = 100.000% kept QD TYR 5 - QE PHE 51 13.50 +/- 0.23 0.002% * 0.4197% (0.70 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 79 (9.81, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 7.46, residual support = 160.2: HN PHE 51 - QD PHE 51 3.37 +/- 0.19 100.000% *100.0000% (0.17 7.46 160.19) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (8.31, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.555, support = 5.45, residual support = 20.8: HN GLN 56 - QD PHE 51 3.49 +/- 0.32 87.022% * 97.8330% (0.55 5.45 20.80) = 99.978% kept HN ASP- 55 - QD PHE 51 4.82 +/- 0.34 12.894% * 0.1412% (0.22 0.02 5.53) = 0.021% HN LEU 28 - QD PHE 51 14.13 +/- 0.31 0.023% * 0.4604% (0.71 0.02 0.02) = 0.000% HN VAL 39 - QD PHE 51 14.41 +/- 0.26 0.020% * 0.5077% (0.78 0.02 0.02) = 0.000% HN ASP- 83 - QD PHE 51 12.75 +/- 0.18 0.040% * 0.0978% (0.15 0.02 0.02) = 0.000% HN MET 102 - QD PHE 51 29.45 +/- 3.52 0.000% * 0.5686% (0.88 0.02 0.02) = 0.000% HN SER 103 - QD PHE 51 31.16 +/- 4.15 0.000% * 0.1957% (0.30 0.02 0.02) = 0.000% HN GLU- 101 - QD PHE 51 28.27 +/- 2.76 0.000% * 0.0978% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - QD PHE 51 47.31 +/-10.48 0.000% * 0.0978% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 81 (6.84, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.67, residual support = 79.2: O QE TYR 77 - QD TYR 77 2.26 +/- 0.00 99.987% * 99.7638% (0.95 3.67 79.22) = 100.000% kept HE22 GLN 56 - QD TYR 77 10.45 +/- 1.02 0.013% * 0.2362% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 82 (6.94, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 3.67, residual support = 79.2: O QD TYR 77 - QE TYR 77 2.26 +/- 0.00 99.990% * 99.3167% (0.98 3.67 79.22) = 100.000% kept QD TYR 22 - QE TYR 77 10.47 +/- 0.22 0.010% * 0.4950% (0.89 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 77 20.38 +/- 1.05 0.000% * 0.1883% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 83 (7.62, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 4.27, residual support = 54.8: HN TYR 77 - QE TYR 77 5.03 +/- 0.06 45.549% * 66.6665% (0.45 4.63 79.22) = 65.474% kept HN ASP- 75 - QE TYR 77 4.95 +/- 0.19 50.009% * 32.0095% (0.28 3.59 8.54) = 34.515% kept HE21 GLN 56 - QE TYR 77 8.39 +/- 1.64 4.414% * 0.1124% (0.17 0.02 0.02) = 0.011% HN PHE 16 - QE TYR 77 18.59 +/- 0.36 0.018% * 0.5755% (0.89 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 77 20.33 +/- 0.76 0.011% * 0.6361% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 84 (7.84, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 4.88, residual support = 18.7: HN GLY 53 - QE TYR 77 3.46 +/- 0.10 99.998% * 99.6400% (0.87 4.88 18.68) = 100.000% kept HN VAL 97 - QE TYR 77 21.91 +/- 1.10 0.002% * 0.3600% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 5.69, residual support = 75.2: HN TYR 77 - QD TYR 77 2.95 +/- 0.07 82.433% * 77.1434% (0.45 5.87 79.22) = 94.386% kept HN ASP- 75 - QD TYR 77 3.84 +/- 0.17 17.473% * 21.6470% (0.28 2.66 8.54) = 5.614% kept HE21 GLN 56 - QD TYR 77 9.75 +/- 1.34 0.090% * 0.1027% (0.18 0.02 0.02) = 0.000% HN PHE 16 - QD TYR 77 16.68 +/- 0.33 0.003% * 0.5258% (0.90 0.02 0.02) = 0.000% HD21 ASN 88 - QD TYR 77 18.92 +/- 0.72 0.001% * 0.5811% (0.99 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 86 (8.82, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.92, residual support = 37.4: HN ARG+ 78 - QD TYR 77 2.91 +/- 0.13 99.971% * 99.4216% (0.61 4.92 37.39) = 100.000% kept HN THR 62 - QD TYR 77 11.43 +/- 0.29 0.029% * 0.5784% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.30, 6.99, 117.72 ppm): 3 chemical-shift based assignments, quality = 0.612, support = 3.17, residual support = 102.1: O HE1 HIS 80 - HD2 HIS 80 4.26 +/- 0.00 93.495% * 99.1975% (0.61 3.17 102.14) = 99.983% kept QE PHE 91 - HD2 HIS 80 7.02 +/- 0.75 5.984% * 0.2155% (0.21 0.02 0.02) = 0.014% HN THR 14 - HD2 HIS 80 10.12 +/- 0.20 0.521% * 0.5870% (0.57 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (8.39, 7.29, 137.88 ppm): 7 chemical-shift based assignments, quality = 0.138, support = 2.46, residual support = 2.46: HN ALA 13 - HE1 HIS 80 5.32 +/- 0.23 98.022% * 84.5026% (0.14 2.47 2.46) = 99.917% kept HN LEU 50 - HE1 HIS 80 10.31 +/- 0.14 1.904% * 3.5568% (0.72 0.02 8.41) = 0.082% HN GLU- 98 - HE1 HIS 80 24.17 +/- 2.11 0.013% * 3.9836% (0.80 0.02 0.02) = 0.001% HN SER 95 - HE1 HIS 80 19.39 +/- 0.83 0.045% * 0.7779% (0.16 0.02 0.02) = 0.000% HN VAL 4 - HE1 HIS 80 24.65 +/- 0.19 0.010% * 2.5148% (0.51 0.02 0.02) = 0.000% HN ARG+ 110 - HE1 HIS 80 44.38 +/-11.03 0.002% * 3.5568% (0.72 0.02 0.02) = 0.000% HN ASP- 104 - HE1 HIS 80 32.70 +/- 6.59 0.005% * 1.1076% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 7.52: O HZ2 TRP 117 - HH2 TRP 117 2.52 +/- 0.00 100.000% * 96.5666% (0.99 1.00 7.52) = 100.000% kept HN MET 26 - HH2 TRP 117 59.66 +/-13.22 0.000% * 1.4892% (0.76 0.02 0.02) = 0.000% HE21 GLN 49 - HH2 TRP 117 67.11 +/-12.56 0.000% * 1.9443% (1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 91 (7.17, 7.43, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.0, residual support = 7.52: O T HH2 TRP 117 - HZ2 TRP 117 2.52 +/- 0.00 98.469% * 97.7448% (0.97 1.00 7.52) = 99.991% kept HD1 TRP 117 - HZ2 TRP 117 5.05 +/- 0.00 1.531% * 0.5632% (0.28 0.02 7.52) = 0.009% QD PHE 91 - HZ2 TRP 117 56.93 +/- 9.58 0.000% * 1.6920% (0.84 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 92 (6.77, 7.06, 133.29 ppm): 4 chemical-shift based assignments, quality = 0.803, support = 1.68, residual support = 55.9: O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 81.0073% (0.95 1.60 51.76) = 81.761% kept O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 18.0703% (0.16 2.07 74.23) = 18.239% kept T QE TYR 107 - QD TYR 100 18.23 +/- 1.65 0.000% * 0.6502% (0.61 0.02 0.02) = 0.000% T QE TYR 100 - QD TYR 107 18.42 +/- 1.91 0.000% * 0.2722% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 93 (7.06, 6.76, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.875, support = 1.66, residual support = 54.9: O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.997% * 84.0554% (1.00 1.60 51.76) = 85.852% kept O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.997% * 13.8520% (0.13 2.07 74.23) = 14.148% kept HD22 ASN 29 - QE TYR 100 13.72 +/- 2.92 0.005% * 0.9458% (0.90 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 18.23 +/- 1.65 0.000% * 0.4325% (0.41 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 18.42 +/- 1.91 0.000% * 0.3255% (0.31 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 28.93 +/- 4.11 0.000% * 0.3888% (0.37 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.79, 7.08, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 2.04, residual support = 73.0: O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 93.8923% (0.97 2.07 74.23) = 94.369% kept O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 5.6030% (0.07 1.60 51.76) = 5.631% kept T QE TYR 100 - QD TYR 107 18.42 +/- 1.91 0.000% * 0.2613% (0.28 0.02 0.02) = 0.000% T QE TYR 107 - QD TYR 100 18.23 +/- 1.65 0.000% * 0.2435% (0.26 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 95 (7.08, 6.78, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.928, support = 2.03, residual support = 72.4: O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.997% * 90.6980% (1.00 2.07 74.23) = 91.896% kept O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.997% * 7.9984% (0.11 1.60 51.76) = 8.104% kept HD22 ASN 29 - QE TYR 100 13.72 +/- 2.92 0.005% * 0.2039% (0.23 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 18.42 +/- 1.91 0.000% * 0.3601% (0.41 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 18.23 +/- 1.65 0.000% * 0.2436% (0.28 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 28.93 +/- 4.11 0.000% * 0.4960% (0.57 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 96 (3.62, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 3.3, residual support = 57.1: T HA ALA 24 - QE TYR 5 3.04 +/- 0.18 99.988% * 97.3379% (0.22 3.30 57.05) = 100.000% kept HA LYS+ 32 - QE TYR 5 14.05 +/- 0.22 0.011% * 1.9250% (0.73 0.02 0.02) = 0.000% HD3 PRO 17 - QE TYR 5 19.98 +/- 0.39 0.001% * 0.7371% (0.28 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 97 (3.35, 6.44, 118.50 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.31, residual support = 24.3: T HA ARG+ 74 - QE TYR 5 2.95 +/- 0.17 100.000% *100.0000% (0.45 5.31 24.27) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 98 (2.76, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.12, residual support = 122.6: HB2 TYR 5 - QE TYR 5 4.58 +/- 0.01 98.416% * 97.4208% (0.49 3.12 122.63) = 99.990% kept HB2 ASP- 6 - QE TYR 5 9.14 +/- 0.14 1.557% * 0.6237% (0.49 0.02 47.42) = 0.010% HG2 GLU- 36 - QE TYR 5 19.89 +/- 0.30 0.015% * 1.2814% (1.00 0.02 0.02) = 0.000% QB ASN 88 - QE TYR 5 20.37 +/- 0.57 0.013% * 0.6741% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (2.62, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 4.81, residual support = 64.8: HB3 ASP- 75 - QE TYR 5 3.91 +/- 0.17 96.653% * 94.8521% (0.38 4.81 64.79) = 99.972% kept HB3 ASP- 70 - QE TYR 5 7.49 +/- 0.17 1.992% * 0.8407% (0.80 0.02 1.50) = 0.018% HB3 ASP- 6 - QE TYR 5 8.19 +/- 0.21 1.192% * 0.6792% (0.65 0.02 47.42) = 0.009% QB ASN 29 - QE TYR 5 12.75 +/- 0.34 0.083% * 0.7624% (0.73 0.02 0.02) = 0.001% HE3 LYS+ 32 - QE TYR 5 15.27 +/- 0.57 0.028% * 0.7624% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - QE TYR 5 15.14 +/- 0.19 0.030% * 0.2337% (0.22 0.02 0.02) = 0.000% QE LYS+ 99 - QE TYR 5 21.96 +/- 3.67 0.008% * 0.7212% (0.69 0.02 0.02) = 0.000% QB MET 102 - QE TYR 5 25.28 +/- 3.60 0.003% * 0.8024% (0.76 0.02 0.02) = 0.000% HB3 ASP- 93 - QE TYR 5 18.87 +/- 1.07 0.009% * 0.1839% (0.18 0.02 0.02) = 0.000% QB ASP- 105 - QE TYR 5 28.91 +/- 4.64 0.002% * 0.1620% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 100 (2.21, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.232, support = 4.98, residual support = 63.6: T HB2 LEU 68 - QE TYR 5 2.88 +/- 0.25 83.271% * 66.5058% (0.22 5.23 67.69) = 93.683% kept HG2 GLU- 3 - QE TYR 5 3.95 +/- 0.30 13.193% * 28.2058% (0.38 1.31 2.95) = 6.295% kept HG LEU 68 - QE TYR 5 4.99 +/- 0.19 3.234% * 0.3528% (0.31 0.02 67.69) = 0.019% HG2 PRO 23 - QE TYR 5 9.27 +/- 0.14 0.080% * 1.1033% (0.97 0.02 6.62) = 0.001% HB2 MET 26 - QE TYR 5 7.97 +/- 0.68 0.206% * 0.3528% (0.31 0.02 0.02) = 0.001% HG2 GLN 49 - QE TYR 5 15.07 +/- 0.48 0.005% * 0.9154% (0.80 0.02 0.02) = 0.000% HG3 GLU- 19 - QE TYR 5 15.16 +/- 0.53 0.004% * 0.2545% (0.22 0.02 0.02) = 0.000% QG GLU- 94 - QE TYR 5 17.83 +/- 1.19 0.002% * 0.4700% (0.41 0.02 0.02) = 0.000% HG3 GLU- 36 - QE TYR 5 20.39 +/- 0.18 0.001% * 1.0253% (0.90 0.02 0.02) = 0.000% HG2 MET 46 - QE TYR 5 18.07 +/- 0.51 0.002% * 0.2851% (0.25 0.02 0.02) = 0.000% QG GLU- 89 - QE TYR 5 19.10 +/- 0.48 0.001% * 0.3528% (0.31 0.02 0.02) = 0.000% QG GLU- 101 - QE TYR 5 23.67 +/- 3.23 0.001% * 0.1764% (0.15 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.90, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 1.06, residual support = 2.95: HG3 GLU- 3 - QE TYR 5 3.18 +/- 0.30 99.854% * 87.6592% (0.69 1.06 2.95) = 99.997% kept HB2 LYS+ 66 - QE TYR 5 10.38 +/- 0.36 0.095% * 2.2321% (0.92 0.02 0.02) = 0.002% HB3 LYS+ 33 - QE TYR 5 14.87 +/- 0.48 0.011% * 2.4180% (1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QE TYR 5 14.69 +/- 0.79 0.013% * 1.4666% (0.61 0.02 0.02) = 0.000% QB GLU- 94 - QE TYR 5 16.60 +/- 1.28 0.006% * 2.0196% (0.84 0.02 0.02) = 0.000% HB3 GLU- 19 - QE TYR 5 15.06 +/- 0.43 0.011% * 0.4785% (0.20 0.02 0.02) = 0.000% QB GLU- 89 - QE TYR 5 19.02 +/- 0.59 0.003% * 0.9940% (0.41 0.02 0.02) = 0.000% HB VAL 39 - QE TYR 5 19.38 +/- 0.38 0.002% * 0.8248% (0.34 0.02 0.02) = 0.000% QB GLU- 101 - QE TYR 5 23.38 +/- 2.75 0.001% * 1.3689% (0.57 0.02 0.02) = 0.000% QB GLU- 98 - QE TYR 5 19.71 +/- 1.53 0.003% * 0.5383% (0.22 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.61, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.08, residual support = 34.9: HB VAL 73 - QE TYR 5 3.82 +/- 0.16 98.371% * 97.1553% (0.84 4.08 34.94) = 99.995% kept QD LYS+ 66 - QE TYR 5 7.91 +/- 0.14 1.285% * 0.2775% (0.49 0.02 0.02) = 0.004% HB3 LYS+ 58 - QE TYR 5 11.15 +/- 0.26 0.164% * 0.1570% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE TYR 5 12.67 +/- 0.37 0.076% * 0.3227% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE TYR 5 14.30 +/- 0.52 0.037% * 0.3688% (0.65 0.02 0.02) = 0.000% HB3 GLN 49 - QE TYR 5 14.44 +/- 0.37 0.035% * 0.2556% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE TYR 5 17.65 +/- 0.78 0.011% * 0.4565% (0.80 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 5 20.41 +/- 0.73 0.004% * 0.4357% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 5 18.25 +/- 0.73 0.009% * 0.2139% (0.38 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 5 19.76 +/- 2.30 0.007% * 0.1421% (0.25 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 5 55.45 +/-15.80 0.000% * 0.1269% (0.22 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 5 53.20 +/-15.12 0.000% * 0.0880% (0.15 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.454, support = 4.72, residual support = 56.4: T HB3 LEU 68 - QE TYR 5 2.73 +/- 0.18 83.250% * 35.5537% (0.31 5.23 67.69) = 73.956% kept HG2 ARG+ 74 - QE TYR 5 3.98 +/- 0.84 16.552% * 62.9703% (0.87 3.29 24.27) = 26.044% kept QG2 THR 2 - QE TYR 5 7.67 +/- 0.24 0.183% * 0.0872% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 5 14.21 +/- 0.23 0.004% * 0.3560% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 78 - QE TYR 5 13.21 +/- 0.31 0.007% * 0.1361% (0.31 0.02 0.02) = 0.000% HB3 LEU 57 - QE TYR 5 16.60 +/- 0.22 0.002% * 0.2852% (0.65 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 5 17.01 +/- 0.24 0.002% * 0.0981% (0.22 0.02 0.02) = 0.000% QG2 THR 42 - QE TYR 5 19.73 +/- 0.19 0.001% * 0.0680% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 5 35.36 +/- 8.22 0.000% * 0.3682% (0.84 0.02 0.02) = 0.000% QG LYS+ 118 - QE TYR 5 51.28 +/-13.56 0.000% * 0.0772% (0.18 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 104 (0.88, 6.44, 118.50 ppm): 7 chemical-shift based assignments, quality = 0.323, support = 5.05, residual support = 65.5: T QD1 LEU 68 - QE TYR 5 3.99 +/- 0.07 82.736% * 47.4889% (0.25 5.53 67.69) = 87.336% kept T QD1 LEU 7 - QE TYR 5 5.57 +/- 0.09 11.317% * 50.1231% (0.84 1.74 50.62) = 12.609% kept QD1 LEU 50 - QE TYR 5 6.24 +/- 0.24 5.845% * 0.4175% (0.61 0.02 0.02) = 0.054% QG2 THR 10 - QE TYR 5 14.21 +/- 0.23 0.041% * 0.5575% (0.81 0.02 0.02) = 0.001% QG2 VAL 38 - QE TYR 5 14.68 +/- 0.17 0.034% * 0.5260% (0.76 0.02 0.02) = 0.000% QD2 LEU 37 - QE TYR 5 15.49 +/- 1.03 0.026% * 0.2124% (0.31 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 5 41.06 +/-10.00 0.001% * 0.6746% (0.98 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 105 (0.67, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 0.0197, residual support = 0.0197: QD1 LEU 31 - QE TYR 5 8.41 +/- 0.81 81.076% * 43.2452% (0.80 0.02 0.02) = 86.919% kept QD1 ILE 48 - QE TYR 5 11.49 +/- 0.30 13.186% * 34.9372% (0.65 0.02 0.02) = 11.420% kept QG2 THR 10 - QE TYR 5 14.21 +/- 0.23 3.725% * 13.4846% (0.25 0.02 0.02) = 1.245% QG1 VAL 82 - QE TYR 5 15.72 +/- 0.36 2.013% * 8.3330% (0.15 0.02 0.02) = 0.416% Distance limit 4.66 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 8.41, residual support = 139.6: HA PHE 16 - QD PHE 16 3.72 +/- 0.01 99.226% * 99.9041% (0.75 8.41 139.65) = 99.999% kept HA GLU- 8 - QD PHE 16 8.37 +/- 0.22 0.774% * 0.0959% (0.30 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.65, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.65, support = 5.32, residual support = 133.6: HA PRO 17 - QD PHE 16 3.81 +/- 0.08 48.344% * 55.7021% (0.71 5.77 156.89) = 82.497% kept HA MET 18 - QD PHE 16 3.85 +/- 0.11 45.779% * 7.9172% (0.24 2.39 7.80) = 11.103% kept HA ASP- 15 - QD PHE 16 5.43 +/- 0.10 5.867% * 35.6033% (0.55 4.73 51.56) = 6.400% kept HA ARG+ 47 - QD PHE 16 16.60 +/- 0.22 0.007% * 0.2638% (0.97 0.02 0.02) = 0.000% HA LEU 61 - QD PHE 16 20.94 +/- 0.30 0.002% * 0.2568% (0.95 0.02 0.02) = 0.000% HA SER 67 - QD PHE 16 23.20 +/- 0.16 0.001% * 0.2568% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.21, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.665, support = 0.0184, residual support = 0.0184: HA1 GLY 76 - QD PHE 16 14.74 +/- 0.42 59.350% * 10.6507% (0.71 0.02 0.02) = 61.278% kept HB THR 85 - QD PHE 16 19.08 +/- 0.73 12.908% * 10.6507% (0.71 0.02 0.02) = 13.328% kept HA THR 85 - QD PHE 16 19.66 +/- 0.35 10.550% * 6.5759% (0.44 0.02 0.02) = 6.725% kept HA LYS+ 92 - QD PHE 16 23.22 +/- 0.82 4.050% * 14.3770% (0.96 0.02 0.02) = 5.644% kept HB THR 2 - QD PHE 16 23.51 +/- 1.18 3.758% * 14.3770% (0.96 0.02 0.02) = 5.237% kept HA THR 2 - QD PHE 16 24.98 +/- 0.24 2.513% * 11.2092% (0.75 0.02 0.02) = 2.731% HA GLU- 3 - QD PHE 16 23.19 +/- 0.16 3.921% * 6.5759% (0.44 0.02 0.02) = 2.500% HA LYS+ 99 - QD PHE 16 28.68 +/- 2.77 1.388% * 14.3770% (0.96 0.02 0.02) = 1.934% HA GLU- 101 - QD PHE 16 29.57 +/- 3.67 1.211% * 2.9027% (0.19 0.02 0.02) = 0.341% HA ALA 116 - QD PHE 16 49.85 +/-15.74 0.351% * 8.3040% (0.55 0.02 0.02) = 0.283% Distance limit 5.50 A violated in 20 structures by 8.23 A, eliminated. Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 7.85, residual support = 156.9: T HD3 PRO 17 - QD PHE 16 4.63 +/- 0.06 99.881% * 99.4968% (0.88 7.85 156.89) = 100.000% kept HA LYS+ 32 - QD PHE 16 14.49 +/- 0.22 0.107% * 0.2672% (0.93 0.02 0.02) = 0.000% HA ALA 24 - QD PHE 16 20.80 +/- 0.16 0.012% * 0.2360% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.86, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.634, support = 7.85, residual support = 156.9: T HD2 PRO 17 - QD PHE 16 3.93 +/- 0.09 99.419% * 97.7620% (0.63 7.85 156.89) = 99.998% kept HA VAL 39 - QD PHE 16 9.52 +/- 0.32 0.504% * 0.3214% (0.82 0.02 0.02) = 0.002% HB THR 41 - QD PHE 16 14.00 +/- 0.37 0.049% * 0.3451% (0.88 0.02 0.02) = 0.000% HB3 SER 45 - QD PHE 16 19.08 +/- 0.72 0.008% * 0.1725% (0.44 0.02 0.02) = 0.000% QB SER 95 - QD PHE 16 21.38 +/- 0.50 0.004% * 0.3451% (0.88 0.02 0.02) = 0.000% HA LEU 68 - QD PHE 16 20.64 +/- 0.20 0.005% * 0.1725% (0.44 0.02 0.02) = 0.000% HA1 GLY 64 - QD PHE 16 21.77 +/- 0.26 0.003% * 0.1444% (0.37 0.02 0.02) = 0.000% QB SER 103 - QD PHE 16 27.13 +/- 5.38 0.002% * 0.2179% (0.55 0.02 0.02) = 0.000% HB3 SER 67 - QD PHE 16 24.87 +/- 0.40 0.002% * 0.2179% (0.55 0.02 0.02) = 0.000% HA1 GLY 108 - QD PHE 16 36.43 +/-10.49 0.001% * 0.2489% (0.63 0.02 0.02) = 0.000% QB SER 113 - QD PHE 16 38.64 +/-13.05 0.003% * 0.0521% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.45, residual support = 139.6: O T HB2 PHE 16 - QD PHE 16 2.57 +/- 0.01 99.999% * 99.6910% (0.44 6.45 139.65) = 100.000% kept HB2 TYR 22 - QD PHE 16 16.79 +/- 0.11 0.001% * 0.3090% (0.44 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.94, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.334, support = 7.03, residual support = 139.6: O T HB3 PHE 16 - QD PHE 16 2.29 +/- 0.00 99.995% * 95.1363% (0.33 7.03 139.65) = 100.000% kept HB2 PHE 51 - QD PHE 16 12.99 +/- 0.28 0.003% * 0.7658% (0.95 0.02 0.02) = 0.000% HB2 ASP- 55 - QD PHE 16 15.88 +/- 0.58 0.001% * 0.5451% (0.67 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD PHE 16 17.92 +/- 1.16 0.000% * 0.7865% (0.97 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 16 18.73 +/- 0.45 0.000% * 0.6354% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - QD PHE 16 20.79 +/- 0.61 0.000% * 0.7865% (0.97 0.02 0.02) = 0.000% HB2 ASP- 30 - QD PHE 16 19.88 +/- 0.43 0.000% * 0.1979% (0.24 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 16 35.57 +/-10.59 0.000% * 0.7507% (0.93 0.02 0.02) = 0.000% HB2 ASP- 63 - QD PHE 16 23.68 +/- 0.40 0.000% * 0.1979% (0.24 0.02 0.02) = 0.000% HB2 ASP- 70 - QD PHE 16 25.78 +/- 0.23 0.000% * 0.1979% (0.24 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.59, 7.27, 132.58 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 3.43, residual support = 7.8: QG MET 18 - QD PHE 16 3.37 +/- 0.53 99.839% * 96.7600% (0.78 3.43 7.80) = 99.999% kept HB3 HIS 80 - QD PHE 16 10.91 +/- 0.24 0.122% * 0.6115% (0.85 0.02 0.02) = 0.001% HB3 ASP- 6 - QD PHE 16 14.49 +/- 0.20 0.021% * 0.2898% (0.40 0.02 0.02) = 0.000% HB3 TYR 5 - QD PHE 16 17.47 +/- 0.23 0.007% * 0.6987% (0.97 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 16 18.77 +/- 0.37 0.005% * 0.4842% (0.67 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 16 22.30 +/- 1.39 0.002% * 0.6507% (0.90 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 16 19.43 +/- 0.15 0.004% * 0.2405% (0.33 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 16 26.70 +/- 3.84 0.001% * 0.2646% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.35, residual support = 51.6: T QB ASP- 15 - QD PHE 16 3.84 +/- 0.21 99.981% * 99.0032% (0.88 4.35 51.56) = 100.000% kept HB3 ASP- 54 - QD PHE 16 20.02 +/- 0.49 0.005% * 0.3484% (0.67 0.02 0.02) = 0.000% HB3 ASP- 30 - QD PHE 16 19.20 +/- 0.23 0.007% * 0.1730% (0.33 0.02 0.02) = 0.000% T HB3 ASP- 90 - QD PHE 16 20.74 +/- 0.67 0.004% * 0.2668% (0.52 0.02 0.02) = 0.000% HB3 ASP- 63 - QD PHE 16 22.88 +/- 0.35 0.002% * 0.2085% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 1.98, residual support = 7.8: QB MET 18 - QD PHE 16 4.14 +/- 0.09 91.037% * 93.1351% (0.96 1.98 7.80) = 99.978% kept HB ILE 9 - QD PHE 16 6.14 +/- 0.11 8.588% * 0.1895% (0.19 0.02 0.02) = 0.019% HB ILE 79 - QD PHE 16 11.48 +/- 0.27 0.205% * 0.8589% (0.88 0.02 0.02) = 0.002% HB3 LYS+ 34 - QD PHE 16 13.73 +/- 0.38 0.070% * 0.2956% (0.30 0.02 0.02) = 0.000% HG3 GLN 49 - QD PHE 16 16.36 +/- 0.42 0.024% * 0.8307% (0.85 0.02 0.02) = 0.000% T HG3 MET 46 - QD PHE 16 14.46 +/- 0.45 0.052% * 0.3594% (0.37 0.02 0.02) = 0.000% HG3 GLU- 60 - QD PHE 16 18.95 +/- 0.51 0.010% * 0.5422% (0.55 0.02 0.02) = 0.000% QG MET 96 - QD PHE 16 25.00 +/- 1.49 0.002% * 0.9387% (0.96 0.02 0.02) = 0.000% QB LYS+ 99 - QD PHE 16 25.47 +/- 2.75 0.002% * 0.8589% (0.88 0.02 0.02) = 0.000% HB VAL 97 - QD PHE 16 27.10 +/- 2.29 0.001% * 0.9555% (0.98 0.02 0.02) = 0.000% HB2 GLN 56 - QD PHE 16 19.54 +/- 0.51 0.009% * 0.1296% (0.13 0.02 0.02) = 0.000% HB VAL 114 - QD PHE 16 45.50 +/-14.67 0.001% * 0.9059% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.91, 7.27, 132.58 ppm): 7 chemical-shift based assignments, quality = 0.735, support = 0.0197, residual support = 0.0197: QG2 THR 10 - QD PHE 16 6.99 +/- 0.18 37.579% * 17.4104% (0.85 0.02 0.02) = 44.706% kept QG2 VAL 38 - QD PHE 16 6.63 +/- 0.30 51.234% * 12.1207% (0.59 0.02 0.02) = 42.433% kept QG1 VAL 39 - QD PHE 16 9.07 +/- 0.88 8.853% * 18.4472% (0.90 0.02 0.02) = 11.160% kept QD1 LEU 37 - QD PHE 16 11.63 +/- 0.62 1.896% * 8.9593% (0.44 0.02 0.02) = 1.160% QG1 VAL 73 - QD PHE 16 14.99 +/- 0.28 0.388% * 18.4472% (0.90 0.02 0.02) = 0.489% QG1 VAL 97 - QD PHE 16 22.83 +/- 1.94 0.036% * 18.4472% (0.90 0.02 0.02) = 0.046% QG1 VAL 114 - QD PHE 16 38.62 +/-12.26 0.014% * 6.1679% (0.30 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 19 structures by 0.45 A, eliminated. Peak unassigned. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 3.35, residual support = 21.2: QG2 THR 14 - QD PHE 16 3.91 +/- 0.62 95.451% * 95.0709% (0.48 3.35 21.21) = 99.955% kept QG2 THR 10 - QD PHE 16 6.99 +/- 0.18 3.793% * 0.9639% (0.81 0.02 0.02) = 0.040% HG3 ARG+ 78 - QD PHE 16 10.08 +/- 0.77 0.468% * 0.7067% (0.59 0.02 0.02) = 0.004% HB3 LYS+ 20 - QD PHE 16 11.07 +/- 0.09 0.238% * 0.3596% (0.30 0.02 0.02) = 0.001% HB3 LEU 57 - QD PHE 16 16.75 +/- 0.45 0.020% * 0.3974% (0.33 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 16 32.96 +/-11.29 0.009% * 0.6130% (0.52 0.02 0.02) = 0.000% HB3 LEU 68 - QD PHE 16 19.77 +/- 0.54 0.008% * 0.7067% (0.59 0.02 0.02) = 0.000% QG2 THR 2 - QD PHE 16 19.50 +/- 1.14 0.008% * 0.5223% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD PHE 16 21.63 +/- 0.48 0.004% * 0.6596% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 119 (3.88, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.652, support = 0.0191, residual support = 0.0191: T HA VAL 39 - QE PHE 16 8.04 +/- 0.46 36.131% * 11.5934% (0.87 0.02 0.02) = 49.317% kept T HA VAL 38 - QE PHE 16 7.38 +/- 0.46 60.066% * 6.5056% (0.49 0.02 0.02) = 46.007% kept T HB THR 41 - QE PHE 16 12.62 +/- 0.51 2.421% * 10.7021% (0.80 0.02 0.02) = 3.051% HA LYS+ 33 - QE PHE 16 15.40 +/- 0.42 0.735% * 7.5668% (0.57 0.02 0.02) = 0.655% T HB3 SER 45 - QE PHE 16 17.93 +/- 0.85 0.301% * 13.2470% (0.99 0.02 0.02) = 0.469% HA LEU 68 - QE PHE 16 20.60 +/- 0.27 0.131% * 13.2470% (0.99 0.02 0.02) = 0.205% QB SER 95 - QE PHE 16 20.80 +/- 0.58 0.126% * 10.7021% (0.80 0.02 0.02) = 0.159% HB3 SER 67 - QE PHE 16 24.58 +/- 0.45 0.046% * 13.3356% (1.00 0.02 0.02) = 0.072% HA1 GLY 108 - QE PHE 16 34.54 +/-10.59 0.043% * 13.1006% (0.98 0.02 0.02) = 0.066% Distance limit 5.50 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 7.8: QG MET 18 - QE PHE 16 2.70 +/- 0.48 99.967% * 93.2675% (1.00 0.75 7.80) = 100.000% kept HB3 HIS 80 - QE PHE 16 11.54 +/- 0.33 0.024% * 1.3114% (0.53 0.02 0.02) = 0.000% HB3 TYR 5 - QE PHE 16 17.59 +/- 0.26 0.002% * 1.9050% (0.76 0.02 0.02) = 0.000% HB3 ASP- 6 - QE PHE 16 15.23 +/- 0.31 0.004% * 0.3846% (0.15 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 16 21.60 +/- 1.41 0.001% * 1.5119% (0.61 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 16 19.42 +/- 0.35 0.001% * 0.8503% (0.34 0.02 0.02) = 0.000% HB3 ASP- 44 - QE PHE 16 19.93 +/- 0.52 0.001% * 0.7694% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (5.27, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 7.08, residual support = 178.6: T HA TYR 22 - QD TYR 22 2.75 +/- 0.09 100.000% *100.0000% (0.28 7.08 178.57) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 122 (4.06, 6.93, 132.64 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 6.34, residual support = 110.6: T HD2 PRO 23 - QD TYR 22 3.43 +/- 0.11 99.712% * 97.0644% (0.34 6.34 110.57) = 99.998% kept HA1 GLY 25 - QD TYR 22 9.22 +/- 0.09 0.265% * 0.5084% (0.57 0.02 0.02) = 0.001% HA1 GLY 40 - QD TYR 22 15.14 +/- 0.42 0.014% * 0.7501% (0.84 0.02 0.02) = 0.000% HB2 SER 45 - QD TYR 22 16.43 +/- 0.31 0.008% * 0.7790% (0.87 0.02 0.02) = 0.000% HB THR 106 - QD TYR 22 28.82 +/- 6.62 0.001% * 0.8981% (1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 123 (3.95, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 0.0199, residual support = 0.0199: HA LEU 28 - QD TYR 22 6.99 +/- 0.15 93.250% * 28.8647% (0.90 0.02 0.02) = 93.270% kept HA GLU- 36 - QD TYR 22 11.00 +/- 0.16 6.201% * 29.7107% (0.92 0.02 0.02) = 6.384% kept QA GLY 87 - QD TYR 22 19.46 +/- 0.45 0.204% * 30.4459% (0.95 0.02 0.02) = 0.215% QA GLY 86 - QD TYR 22 17.82 +/- 0.47 0.345% * 10.9786% (0.34 0.02 0.02) = 0.131% Distance limit 5.13 A violated in 20 structures by 1.78 A, eliminated. Peak unassigned. Peak 124 (3.19, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.6: O T HB2 TYR 22 - QD TYR 22 2.53 +/- 0.04 100.000% * 99.9308% (0.80 6.31 178.57) = 100.000% kept QB TRP 117 - QD TYR 22 44.64 +/-11.75 0.000% * 0.0692% (0.18 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 125 (5.27, 6.50, 117.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 5.94, residual support = 178.6: HA TYR 22 - QE TYR 22 4.69 +/- 0.04 100.000% *100.0000% (0.28 5.94 178.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.81, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.904, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 22 10.94 +/- 0.23 82.855% * 73.4973% (0.95 0.02 0.02) = 93.056% kept HA ASN 12 - QE TYR 22 14.23 +/- 0.21 17.145% * 26.5027% (0.34 0.02 0.02) = 6.944% kept Distance limit 5.50 A violated in 20 structures by 5.10 A, eliminated. Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.05, residual support = 48.0: HA LYS+ 20 - QE TYR 22 4.62 +/- 0.12 93.889% * 97.3148% (0.87 5.05 48.04) = 99.980% kept HA PRO 23 - QE TYR 22 8.23 +/- 0.02 2.967% * 0.4429% (1.00 0.02 110.57) = 0.014% HB THR 11 - QE TYR 22 10.37 +/- 0.18 0.750% * 0.3049% (0.69 0.02 0.02) = 0.003% HB THR 10 - QE TYR 22 8.88 +/- 0.27 1.935% * 0.0777% (0.18 0.02 0.02) = 0.002% HA THR 41 - QE TYR 22 14.14 +/- 0.14 0.116% * 0.4400% (0.99 0.02 0.02) = 0.001% HA SER 45 - QE TYR 22 14.65 +/- 0.35 0.095% * 0.3708% (0.84 0.02 0.02) = 0.000% HA ASP- 93 - QE TYR 22 15.96 +/- 0.53 0.057% * 0.2336% (0.53 0.02 0.02) = 0.000% HA PHE 91 - QE TYR 22 17.83 +/- 1.63 0.036% * 0.3555% (0.80 0.02 0.02) = 0.000% HA THR 14 - QE TYR 22 14.60 +/- 0.23 0.096% * 0.1107% (0.25 0.02 0.02) = 0.000% HA MET 96 - QE TYR 22 17.06 +/- 1.40 0.042% * 0.1825% (0.41 0.02 0.02) = 0.000% HA TYR 100 - QE TYR 22 20.17 +/- 2.31 0.018% * 0.1666% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 5.72, residual support = 59.0: HA LYS+ 34 - QE TYR 22 4.73 +/- 0.11 99.337% * 97.7466% (0.45 5.72 58.96) = 99.997% kept HA1 GLY 25 - QE TYR 22 11.26 +/- 0.11 0.550% * 0.4011% (0.53 0.02 0.02) = 0.002% HB2 SER 45 - QE TYR 22 14.91 +/- 0.31 0.102% * 0.1901% (0.25 0.02 0.02) = 0.000% HA THR 106 - QE TYR 22 27.43 +/- 6.81 0.011% * 0.7557% (0.99 0.02 0.02) = 0.000% HA LYS+ 120 - QE TYR 22 55.84 +/-14.46 0.000% * 0.7557% (0.99 0.02 0.02) = 0.000% HA LYS+ 119 - QE TYR 22 53.58 +/-13.92 0.000% * 0.1509% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.2, residual support = 178.6: HB2 TYR 22 - QE TYR 22 4.52 +/- 0.01 99.999% * 99.9160% (0.80 5.20 178.57) = 100.000% kept QB TRP 117 - QE TYR 22 44.18 +/-11.51 0.001% * 0.0840% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (2.27, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.6: O T HB3 TYR 22 - QD TYR 22 2.34 +/- 0.02 99.980% * 99.0891% (0.80 6.31 178.57) = 100.000% kept HG2 GLU- 19 - QD TYR 22 10.36 +/- 0.14 0.013% * 0.3885% (0.99 0.02 0.02) = 0.000% HB2 GLN 49 - QD TYR 22 11.77 +/- 0.25 0.006% * 0.2377% (0.61 0.02 0.02) = 0.000% HB VAL 84 - QD TYR 22 16.87 +/- 0.43 0.001% * 0.2846% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 131 (2.02, 6.93, 132.64 ppm): 14 chemical-shift based assignments, quality = 0.673, support = 0.672, residual support = 21.2: HB3 LYS+ 34 - QD TYR 22 5.12 +/- 0.16 20.074% * 43.2046% (0.84 0.75 58.96) = 35.638% kept HB3 MET 26 - QD TYR 22 4.37 +/- 0.13 52.073% * 15.9649% (0.31 0.75 0.16) = 34.161% kept HB ILE 79 - QD TYR 22 4.98 +/- 0.17 24.020% * 30.4548% (0.90 0.49 0.38) = 30.060% kept QB MET 18 - QD TYR 22 8.05 +/- 0.10 1.323% * 1.0541% (0.76 0.02 0.02) = 0.057% HB ILE 9 - QD TYR 22 8.17 +/- 0.08 1.207% * 0.9475% (0.69 0.02 7.45) = 0.047% HB2 GLU- 19 - QD TYR 22 8.49 +/- 0.18 0.966% * 0.5671% (0.41 0.02 0.02) = 0.023% HG3 MET 46 - QD TYR 22 12.01 +/- 0.60 0.128% * 1.2370% (0.90 0.02 0.02) = 0.007% HG3 GLU- 60 - QD TYR 22 13.62 +/- 0.67 0.059% * 1.3671% (0.99 0.02 0.02) = 0.003% HG3 GLN 49 - QD TYR 22 13.21 +/- 0.23 0.068% * 0.4705% (0.34 0.02 0.02) = 0.001% QB LYS+ 99 - QD TYR 22 17.17 +/- 2.58 0.022% * 1.2370% (0.90 0.02 0.02) = 0.001% QG MET 96 - QD TYR 22 15.63 +/- 1.25 0.029% * 0.7257% (0.53 0.02 0.02) = 0.001% HB VAL 97 - QD TYR 22 17.19 +/- 2.49 0.022% * 0.8366% (0.61 0.02 0.02) = 0.001% QG MET 102 - QD TYR 22 21.34 +/- 3.71 0.008% * 0.7809% (0.57 0.02 0.02) = 0.000% HB VAL 114 - QD TYR 22 43.02 +/-11.14 0.001% * 1.1521% (0.84 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 132 (1.84, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.528, support = 0.0184, residual support = 4.05: HG LEU 35 - QD TYR 22 6.39 +/- 0.51 53.076% * 6.6630% (0.41 0.02 7.19) = 42.479% kept QB LYS+ 32 - QD TYR 22 8.18 +/- 0.16 11.766% * 13.5374% (0.84 0.02 0.02) = 19.132% kept HG2 LYS+ 32 - QD TYR 22 8.39 +/- 0.20 10.103% * 13.5374% (0.84 0.02 0.02) = 16.428% kept HB2 LEU 35 - QD TYR 22 7.87 +/- 0.57 17.176% * 6.6630% (0.41 0.02 7.19) = 13.747% kept T HB2 LEU 50 - QD TYR 22 10.63 +/- 0.31 2.487% * 14.9611% (0.92 0.02 0.02) = 4.469% HB VAL 82 - QD TYR 22 14.01 +/- 0.45 0.477% * 13.5374% (0.84 0.02 0.02) = 0.776% HG3 PRO 17 - QD TYR 22 13.98 +/- 0.41 0.484% * 12.9777% (0.80 0.02 0.02) = 0.754% HB3 MET 46 - QD TYR 22 11.62 +/- 0.38 1.443% * 4.0413% (0.25 0.02 0.02) = 0.701% HB2 LYS+ 69 - QD TYR 22 11.29 +/- 0.47 1.744% * 3.2074% (0.20 0.02 0.02) = 0.672% HB2 LYS+ 58 - QD TYR 22 13.16 +/- 0.37 0.690% * 7.2662% (0.45 0.02 0.02) = 0.603% QB GLU- 60 - QD TYR 22 13.62 +/- 0.35 0.554% * 3.6083% (0.22 0.02 0.02) = 0.240% Distance limit 5.07 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 133 (1.67, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 4.75, residual support = 63.7: T HB2 LEU 7 - QD TYR 22 2.85 +/- 0.20 81.022% * 38.5617% (0.31 4.75 63.71) = 73.039% kept HG LEU 7 - QD TYR 22 3.65 +/- 0.35 18.975% * 60.7797% (0.49 4.75 63.71) = 26.961% kept QD LYS+ 99 - QD TYR 22 17.90 +/- 3.02 0.003% * 0.3611% (0.69 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 22 46.31 +/-11.82 0.000% * 0.2976% (0.57 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.35, 6.93, 132.64 ppm): 12 chemical-shift based assignments, quality = 0.832, support = 3.09, residual support = 55.4: HB2 LYS+ 20 - QD TYR 22 4.61 +/- 0.12 38.264% * 57.7133% (1.00 3.00 48.04) = 52.793% kept HB3 LEU 7 - QD TYR 22 4.42 +/- 0.22 49.421% * 39.9155% (0.65 3.20 63.71) = 47.159% kept HG2 LYS+ 20 - QD TYR 22 5.87 +/- 0.10 8.866% * 0.1315% (0.34 0.02 48.04) = 0.028% HB3 LEU 35 - QD TYR 22 8.03 +/- 0.36 1.406% * 0.2947% (0.76 0.02 7.19) = 0.010% HB3 LEU 28 - QD TYR 22 9.11 +/- 0.32 0.654% * 0.3848% (1.00 0.02 0.02) = 0.006% HG LEU 28 - QD TYR 22 8.81 +/- 0.44 0.829% * 0.0859% (0.22 0.02 0.02) = 0.002% QG2 THR 10 - QD TYR 22 10.31 +/- 0.20 0.302% * 0.1115% (0.29 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD TYR 22 12.30 +/- 0.29 0.105% * 0.2406% (0.62 0.02 0.02) = 0.001% HG3 LYS+ 58 - QD TYR 22 12.31 +/- 0.43 0.106% * 0.1585% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD TYR 22 14.29 +/- 0.36 0.043% * 0.3345% (0.87 0.02 0.02) = 0.000% QG LYS+ 109 - QD TYR 22 29.69 +/- 7.67 0.003% * 0.3345% (0.87 0.02 0.02) = 0.000% QG LYS+ 120 - QD TYR 22 51.45 +/-13.52 0.000% * 0.2947% (0.76 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.13, 6.93, 132.64 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 3.94, residual support = 48.0: HB3 LYS+ 20 - QD TYR 22 3.76 +/- 0.11 91.702% * 97.0022% (0.87 3.94 48.04) = 99.966% kept HB3 LEU 68 - QD TYR 22 6.79 +/- 0.27 2.779% * 0.5674% (1.00 0.02 2.30) = 0.018% HG3 LYS+ 20 - QD TYR 22 6.47 +/- 0.07 3.549% * 0.1578% (0.28 0.02 48.04) = 0.006% QG2 THR 2 - QD TYR 22 8.50 +/- 0.96 0.804% * 0.5476% (0.97 0.02 0.02) = 0.005% HG3 ARG+ 78 - QD TYR 22 9.44 +/- 0.62 0.402% * 0.5674% (1.00 0.02 0.02) = 0.003% QG2 THR 10 - QD TYR 22 10.31 +/- 0.20 0.221% * 0.4893% (0.86 0.02 0.02) = 0.001% QG2 THR 14 - QD TYR 22 11.31 +/- 0.27 0.126% * 0.5561% (0.98 0.02 0.02) = 0.001% QG2 THR 11 - QD TYR 22 9.27 +/- 0.13 0.417% * 0.1123% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.87, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 8.87, residual support = 63.7: T QD1 LEU 7 - QD TYR 22 1.86 +/- 0.08 97.379% * 98.9246% (0.99 8.87 63.71) = 99.998% kept T QD1 LEU 68 - QD TYR 22 3.72 +/- 0.24 1.598% * 0.1096% (0.49 0.02 2.30) = 0.002% T QD1 ILE 9 - QD TYR 22 4.06 +/- 0.07 0.932% * 0.0561% (0.25 0.02 7.45) = 0.001% QD1 LEU 50 - QD TYR 22 8.21 +/- 0.33 0.014% * 0.1953% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 22 8.19 +/- 1.05 0.018% * 0.1275% (0.57 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 22 6.86 +/- 0.11 0.040% * 0.0394% (0.18 0.02 7.45) = 0.000% QG2 VAL 38 - QD TYR 22 8.21 +/- 0.14 0.014% * 0.1096% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 22 10.31 +/- 0.20 0.003% * 0.1783% (0.79 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 22 11.47 +/- 0.21 0.002% * 0.0347% (0.15 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 22 14.28 +/- 0.41 0.000% * 0.0446% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 22 36.54 +/- 9.36 0.000% * 0.1803% (0.80 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 137 (0.36, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.14, residual support = 4.04: T QD2 LEU 31 - QD TYR 22 2.86 +/- 0.28 99.955% * 94.6867% (0.25 1.14 4.04) = 99.997% kept T HB3 ARG+ 74 - QD TYR 22 10.68 +/- 0.32 0.045% * 5.3133% (0.80 0.02 0.02) = 0.003% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 178.6: HB3 TYR 22 - QE TYR 22 4.48 +/- 0.01 98.243% * 98.8718% (0.97 4.95 178.57) = 99.993% kept HG2 GLU- 19 - QE TYR 22 9.26 +/- 0.21 1.264% * 0.3998% (0.97 0.02 0.02) = 0.005% HB2 GLN 49 - QE TYR 22 11.07 +/- 0.34 0.437% * 0.3460% (0.84 0.02 0.02) = 0.002% HB VAL 84 - QE TYR 22 15.56 +/- 0.48 0.057% * 0.3824% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.02, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 7.4, residual support = 58.9: T HB3 LYS+ 34 - QE TYR 22 2.86 +/- 0.16 87.391% * 97.2552% (0.84 7.40 58.96) = 99.961% kept HB ILE 79 - QE TYR 22 4.18 +/- 0.27 9.746% * 0.2821% (0.90 0.02 0.38) = 0.032% HB ILE 9 - QE TYR 22 6.08 +/- 0.10 0.999% * 0.2160% (0.69 0.02 7.45) = 0.003% QB MET 18 - QE TYR 22 6.30 +/- 0.12 0.823% * 0.2403% (0.76 0.02 0.02) = 0.002% HB3 MET 26 - QE TYR 22 6.38 +/- 0.12 0.752% * 0.0971% (0.31 0.02 0.16) = 0.001% HB2 GLU- 19 - QE TYR 22 7.87 +/- 0.20 0.215% * 0.1293% (0.41 0.02 0.02) = 0.000% HG3 MET 46 - QE TYR 22 10.35 +/- 0.43 0.042% * 0.2821% (0.90 0.02 0.02) = 0.000% HG3 GLU- 60 - QE TYR 22 13.25 +/- 0.68 0.009% * 0.3117% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - QE TYR 22 12.79 +/- 0.26 0.011% * 0.1073% (0.34 0.02 0.02) = 0.000% QB LYS+ 99 - QE TYR 22 16.92 +/- 2.47 0.003% * 0.2821% (0.90 0.02 0.02) = 0.000% T QG MET 96 - QE TYR 22 15.72 +/- 1.29 0.004% * 0.1655% (0.53 0.02 0.02) = 0.000% HB VAL 97 - QE TYR 22 17.14 +/- 2.45 0.003% * 0.1908% (0.61 0.02 0.02) = 0.000% QG MET 102 - QE TYR 22 20.82 +/- 3.75 0.001% * 0.1781% (0.57 0.02 0.02) = 0.000% HB VAL 114 - QE TYR 22 42.39 +/-11.01 0.000% * 0.2627% (0.84 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.80, 6.50, 117.69 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 3.89, residual support = 32.4: HD2 LYS+ 20 - QE TYR 22 4.31 +/- 0.31 52.919% * 39.7596% (0.34 4.50 48.04) = 61.609% kept HG LEU 35 - QE TYR 22 4.60 +/- 0.51 39.339% * 27.5969% (0.38 2.84 7.19) = 31.789% kept HB2 LEU 35 - QE TYR 22 6.08 +/- 0.45 7.103% * 31.7181% (0.38 3.26 7.19) = 6.597% kept HB3 MET 46 - QE TYR 22 10.19 +/- 0.40 0.284% * 0.2933% (0.57 0.02 0.02) = 0.002% QB GLU- 3 - QE TYR 22 11.69 +/- 0.10 0.123% * 0.3351% (0.65 0.02 0.02) = 0.001% HB2 LEU 61 - QE TYR 22 10.78 +/- 0.27 0.200% * 0.1025% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 66 - QE TYR 22 14.67 +/- 0.19 0.032% * 0.1944% (0.38 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.63, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.71, residual support = 59.0: HG2 LYS+ 34 - QE TYR 22 1.93 +/- 0.09 94.473% * 97.3345% (0.99 5.72 58.96) = 99.988% kept HB2 LEU 7 - QE TYR 22 3.29 +/- 0.22 4.105% * 0.1673% (0.49 0.02 63.71) = 0.007% HD3 LYS+ 34 - QE TYR 22 4.44 +/- 0.31 1.124% * 0.3317% (0.97 0.02 58.96) = 0.004% HG LEU 7 - QE TYR 22 5.21 +/- 0.24 0.251% * 0.1061% (0.31 0.02 63.71) = 0.000% HD3 LYS+ 33 - QE TYR 22 8.91 +/- 1.11 0.026% * 0.2981% (0.87 0.02 0.02) = 0.000% HB VAL 73 - QE TYR 22 8.71 +/- 0.23 0.011% * 0.2871% (0.84 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 22 12.68 +/- 0.65 0.001% * 0.3369% (0.98 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 22 9.51 +/- 0.67 0.007% * 0.0530% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 12.73 +/- 0.34 0.001% * 0.0706% (0.21 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 22 17.48 +/- 1.62 0.000% * 0.3082% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - QE TYR 22 17.70 +/- 2.87 0.000% * 0.0602% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 22 49.14 +/-12.77 0.000% * 0.2626% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 22 51.70 +/-13.22 0.000% * 0.2981% (0.87 0.02 0.02) = 0.000% QB LYS+ 118 - QE TYR 22 45.89 +/-11.52 0.000% * 0.0857% (0.25 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 142 (1.36, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.687, support = 5.6, residual support = 48.0: HB2 LYS+ 20 - QE TYR 22 2.77 +/- 0.17 95.062% * 96.9637% (0.69 5.60 48.04) = 99.977% kept HB3 LEU 7 - QE TYR 22 4.84 +/- 0.24 3.856% * 0.4993% (0.99 0.02 63.71) = 0.021% HB3 LEU 35 - QE TYR 22 6.25 +/- 0.33 0.830% * 0.1555% (0.31 0.02 7.19) = 0.001% HB3 LEU 28 - QE TYR 22 9.20 +/- 0.32 0.076% * 0.3460% (0.69 0.02 0.02) = 0.000% HG LEU 28 - QE TYR 22 9.19 +/- 0.37 0.078% * 0.3259% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 22 9.12 +/- 0.25 0.080% * 0.1329% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 22 13.33 +/- 0.31 0.008% * 0.4861% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 12.73 +/- 0.34 0.011% * 0.3493% (0.69 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 22 28.96 +/- 7.93 0.000% * 0.4861% (0.97 0.02 0.02) = 0.000% QG LYS+ 120 - QE TYR 22 51.12 +/-13.09 0.000% * 0.1555% (0.31 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 22 48.44 +/-12.31 0.000% * 0.0997% (0.20 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.14, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 6.7, residual support = 48.0: T HB3 LYS+ 20 - QE TYR 22 2.21 +/- 0.15 98.895% * 97.7705% (0.65 6.70 48.04) = 99.999% kept HG3 LYS+ 20 - QE TYR 22 4.79 +/- 0.10 0.989% * 0.0611% (0.14 0.02 48.04) = 0.001% HG3 ARG+ 78 - QE TYR 22 8.66 +/- 0.73 0.033% * 0.4168% (0.92 0.02 0.02) = 0.000% HB3 LEU 68 - QE TYR 22 8.69 +/- 0.33 0.030% * 0.4168% (0.92 0.02 2.30) = 0.000% T QG2 THR 10 - QE TYR 22 9.12 +/- 0.25 0.022% * 0.3832% (0.85 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 22 9.59 +/- 0.28 0.016% * 0.3771% (0.84 0.02 0.02) = 0.000% QG2 THR 2 - QE TYR 22 10.14 +/- 1.02 0.012% * 0.3615% (0.80 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE TYR 22 13.15 +/- 0.55 0.002% * 0.1126% (0.25 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 22 29.81 +/- 8.06 0.000% * 0.1005% (0.22 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 144 (0.89, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 5.1, residual support = 63.7: QD1 LEU 7 - QE TYR 22 3.47 +/- 0.08 91.247% * 97.6830% (0.65 5.11 63.71) = 99.975% kept QG2 VAL 38 - QE TYR 22 6.35 +/- 0.15 2.489% * 0.5461% (0.92 0.02 0.02) = 0.015% QD2 LEU 37 - QE TYR 22 6.39 +/- 1.07 3.674% * 0.1036% (0.18 0.02 0.02) = 0.004% QG1 VAL 73 - QE TYR 22 7.19 +/- 0.30 1.204% * 0.1171% (0.20 0.02 0.02) = 0.002% T QG2 THR 10 - QE TYR 22 9.12 +/- 0.25 0.283% * 0.4865% (0.82 0.02 0.02) = 0.002% QG1 VAL 39 - QE TYR 22 7.76 +/- 0.41 0.783% * 0.1171% (0.20 0.02 0.02) = 0.001% QD1 LEU 50 - QE TYR 22 9.09 +/- 0.34 0.292% * 0.2432% (0.41 0.02 0.02) = 0.001% QG1 VAL 97 - QE TYR 22 14.64 +/- 2.12 0.027% * 0.1171% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 22 36.02 +/- 9.24 0.001% * 0.5863% (0.99 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 145 (0.76, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 3.03, residual support = 7.19: T QD2 LEU 35 - QE TYR 22 3.63 +/- 0.31 95.157% * 96.4549% (0.31 3.04 7.19) = 99.952% kept QG2 ILE 48 - QE TYR 22 6.31 +/- 0.19 3.897% * 0.7725% (0.38 0.02 0.02) = 0.033% QD1 LEU 61 - QE TYR 22 9.16 +/- 0.98 0.529% * 1.7855% (0.87 0.02 0.02) = 0.010% T QG2 THR 10 - QE TYR 22 9.12 +/- 0.25 0.418% * 0.9870% (0.48 0.02 0.02) = 0.004% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 0.875, residual support = 4.04: T QD2 LEU 31 - QE TYR 22 2.51 +/- 0.17 99.992% * 93.1602% (0.25 0.87 4.04) = 99.999% kept HB3 ARG+ 74 - QE TYR 22 12.41 +/- 0.36 0.008% * 6.8398% (0.80 0.02 0.02) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.81, residual support = 147.6: T QD2 LEU 57 - QE PHE 51 2.02 +/- 0.10 100.000% *100.0000% (0.34 7.81 147.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 148 (0.15, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 9.82, residual support = 147.6: QD2 LEU 57 - QD PHE 51 3.00 +/- 0.16 100.000% *100.0000% (0.40 9.82 147.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 149 (5.16, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.232, support = 3.96, residual support = 160.2: HA PHE 51 - QE PHE 51 4.58 +/- 0.04 99.479% * 98.5067% (0.23 3.96 160.19) = 99.992% kept HA LEU 7 - QE PHE 51 11.01 +/- 0.22 0.521% * 1.4933% (0.70 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (5.17, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA LEU 7 - QD PHE 51 8.90 +/- 0.19 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 151 (4.38, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.345, support = 3.21, residual support = 32.7: HA GLN 56 - QD PHE 51 3.71 +/- 0.32 94.104% * 14.0293% (0.17 3.18 20.80) = 78.551% kept HA LYS+ 58 - QD PHE 51 6.30 +/- 0.12 4.293% * 83.9473% (0.98 3.34 76.10) = 21.440% kept HA1 GLY 59 - QD PHE 51 7.65 +/- 0.30 1.547% * 0.0778% (0.15 0.02 3.54) = 0.007% HA VAL 4 - QD PHE 51 16.64 +/- 0.20 0.013% * 0.4375% (0.85 0.02 0.02) = 0.000% HA ASP- 70 - QD PHE 51 15.96 +/- 0.15 0.016% * 0.3263% (0.63 0.02 0.02) = 0.000% HA ASP- 30 - QD PHE 51 17.21 +/- 0.18 0.010% * 0.3663% (0.71 0.02 0.02) = 0.000% HB2 SER 67 - QD PHE 51 17.22 +/- 0.35 0.011% * 0.2261% (0.44 0.02 0.02) = 0.000% HA ALA 65 - QD PHE 51 18.61 +/- 0.24 0.007% * 0.1123% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - QD PHE 51 43.87 +/- 8.95 0.000% * 0.4771% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.32, 7.00, 131.27 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 2.5, residual support = 19.6: T HB2 HIS 80 - QE PHE 51 3.44 +/- 0.26 99.397% * 95.8779% (0.41 2.50 19.65) = 99.990% kept QB TYR 77 - QE PHE 51 8.21 +/- 0.16 0.570% * 1.5463% (0.82 0.02 19.68) = 0.009% HA ARG+ 74 - QE PHE 51 14.30 +/- 0.30 0.021% * 1.0836% (0.57 0.02 0.02) = 0.000% HD2 ARG+ 74 - QE PHE 51 15.61 +/- 0.63 0.013% * 1.4922% (0.79 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.97, 7.00, 131.27 ppm): 10 chemical-shift based assignments, quality = 0.258, support = 3.83, residual support = 160.0: T HB2 PHE 51 - QE PHE 51 4.46 +/- 0.02 87.256% * 93.7418% (0.26 3.84 160.19) = 99.884% kept HB2 ASP- 55 - QE PHE 51 7.06 +/- 0.50 6.303% * 1.0237% (0.54 0.02 5.53) = 0.079% HB2 ASP- 52 - QE PHE 51 8.06 +/- 0.09 2.518% * 0.5398% (0.28 0.02 43.89) = 0.017% HB3 PHE 91 - QE PHE 51 11.25 +/- 0.73 0.380% * 1.4970% (0.79 0.02 0.02) = 0.007% HE3 LYS+ 58 - QE PHE 51 8.44 +/- 0.46 2.044% * 0.2442% (0.13 0.02 76.10) = 0.006% HD3 ARG+ 47 - QE PHE 51 9.45 +/- 1.08 1.314% * 0.3132% (0.17 0.02 0.02) = 0.005% HE2 LYS+ 32 - QE PHE 51 13.22 +/- 0.70 0.138% * 1.0237% (0.54 0.02 0.02) = 0.002% HG2 MET 26 - QE PHE 51 16.45 +/- 0.53 0.036% * 0.8326% (0.44 0.02 0.02) = 0.000% HE2 LYS+ 33 - QE PHE 51 20.00 +/- 0.41 0.011% * 0.2442% (0.13 0.02 0.02) = 0.000% HB3 TYR 107 - QE PHE 51 40.25 +/- 7.72 0.000% * 0.5398% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.74, 7.00, 131.27 ppm): 3 chemical-shift based assignments, quality = 0.208, support = 3.96, residual support = 160.2: HB3 PHE 51 - QE PHE 51 4.45 +/- 0.01 99.867% * 97.2400% (0.21 3.96 160.19) = 99.998% kept HB2 TYR 5 - QE PHE 51 13.88 +/- 0.23 0.110% * 1.9508% (0.83 0.02 0.02) = 0.002% HG2 GLU- 36 - QE PHE 51 17.97 +/- 0.41 0.023% * 0.8092% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 155 (2.60, 7.00, 131.27 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 2.5, residual support = 19.6: T HB3 HIS 80 - QE PHE 51 3.95 +/- 0.15 99.743% * 95.1704% (0.75 2.50 19.65) = 99.999% kept HB3 ASP- 6 - QE PHE 51 14.52 +/- 0.29 0.041% * 0.8039% (0.79 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 51 15.13 +/- 1.11 0.037% * 0.7099% (0.70 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 51 15.70 +/- 0.12 0.026% * 0.8423% (0.83 0.02 0.02) = 0.000% HB3 TYR 5 - QE PHE 51 14.88 +/- 0.27 0.036% * 0.5838% (0.57 0.02 0.02) = 0.000% QB ASN 29 - QE PHE 51 16.06 +/- 0.44 0.023% * 0.7622% (0.75 0.02 0.02) = 0.000% QG MET 18 - QE PHE 51 13.16 +/- 0.44 0.075% * 0.2119% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - QE PHE 51 23.98 +/- 3.32 0.003% * 0.7845% (0.77 0.02 0.02) = 0.000% HB3 ASP- 70 - QE PHE 51 17.12 +/- 0.30 0.015% * 0.1311% (0.13 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.28, 7.00, 131.27 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 2.16, residual support = 4.86: T HB2 GLN 49 - QE PHE 51 3.01 +/- 0.59 96.414% * 94.0544% (0.23 2.16 4.86) = 99.962% kept HG2 GLN 56 - QE PHE 51 6.07 +/- 0.63 3.544% * 0.9676% (0.26 0.02 20.80) = 0.038% HB VAL 84 - QE PHE 51 13.24 +/- 0.76 0.023% * 1.1766% (0.31 0.02 0.02) = 0.000% HG2 GLU- 19 - QE PHE 51 15.77 +/- 0.56 0.008% * 2.3959% (0.64 0.02 0.02) = 0.000% HB3 TYR 22 - QE PHE 51 14.68 +/- 0.28 0.011% * 1.4055% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (1.60, 7.00, 131.27 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 2.32, residual support = 57.8: T HB3 GLN 49 - QE PHE 51 3.14 +/- 0.67 66.323% * 43.0089% (0.70 1.47 4.86) = 62.876% kept T HB2 LEU 57 - QE PHE 51 3.65 +/- 0.13 31.234% * 53.9045% (0.34 3.75 147.57) = 37.113% kept HB3 LYS+ 58 - QE PHE 51 6.20 +/- 0.23 1.314% * 0.2238% (0.27 0.02 76.10) = 0.006% QD LYS+ 58 - QE PHE 51 6.89 +/- 0.95 0.983% * 0.1744% (0.21 0.02 76.10) = 0.004% HG2 ARG+ 47 - QE PHE 51 9.33 +/- 0.43 0.109% * 0.1944% (0.23 0.02 0.02) = 0.000% QD LYS+ 66 - QE PHE 51 13.95 +/- 0.24 0.010% * 0.6066% (0.72 0.02 0.02) = 0.000% HB VAL 73 - QE PHE 51 12.43 +/- 0.29 0.019% * 0.3135% (0.37 0.02 0.02) = 0.000% HB3 LEU 37 - QE PHE 51 19.45 +/- 0.58 0.001% * 0.6977% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE PHE 51 17.11 +/- 0.42 0.003% * 0.1557% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE PHE 51 17.94 +/- 0.37 0.002% * 0.1944% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE PHE 51 20.39 +/- 0.63 0.001% * 0.2875% (0.34 0.02 0.02) = 0.000% QB ARG+ 115 - QE PHE 51 48.41 +/-11.06 0.000% * 0.2385% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (1.19, 7.00, 131.27 ppm): 7 chemical-shift based assignments, quality = 0.285, support = 5.62, residual support = 147.6: T HB3 LEU 57 - QE PHE 51 2.23 +/- 0.20 99.063% * 96.1473% (0.28 5.62 147.57) = 99.993% kept QG2 THR 10 - QE PHE 51 4.99 +/- 0.21 0.926% * 0.7135% (0.59 0.02 0.02) = 0.007% HG13 ILE 48 - QE PHE 51 10.72 +/- 0.44 0.009% * 0.9946% (0.83 0.02 0.02) = 0.000% QG2 THR 42 - QE PHE 51 16.69 +/- 0.26 0.001% * 0.8999% (0.75 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 51 14.95 +/- 0.44 0.001% * 0.1757% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 51 38.21 +/- 8.59 0.000% * 0.1986% (0.17 0.02 0.02) = 0.000% QG LYS+ 118 - QE PHE 51 54.84 +/-12.34 0.000% * 0.8704% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.73, 7.00, 131.27 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 5.61, residual support = 147.5: T QD1 LEU 57 - QE PHE 51 3.50 +/- 0.37 83.989% * 97.4730% (0.37 5.62 147.57) = 99.937% kept QG2 THR 10 - QE PHE 51 4.99 +/- 0.21 10.769% * 0.2989% (0.32 0.02 0.02) = 0.039% QD1 ILE 79 - QE PHE 51 6.45 +/- 0.30 2.649% * 0.3470% (0.37 0.02 17.98) = 0.011% QG2 ILE 48 - QE PHE 51 7.14 +/- 0.32 1.432% * 0.5007% (0.54 0.02 0.02) = 0.009% QD2 LEU 35 - QE PHE 51 9.73 +/- 0.70 0.222% * 0.5620% (0.61 0.02 0.02) = 0.002% QD1 LEU 61 - QE PHE 51 8.27 +/- 0.63 0.663% * 0.1532% (0.17 0.02 0.02) = 0.001% QG2 VAL 73 - QE PHE 51 9.37 +/- 0.30 0.270% * 0.3182% (0.34 0.02 0.02) = 0.001% QG2 VAL 4 - QE PHE 51 17.43 +/- 0.21 0.006% * 0.3470% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (3.42, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 10.0, residual support = 147.6: T HA LEU 57 - QD PHE 51 3.01 +/- 0.13 100.000% *100.0000% (0.82 10.00 147.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.32, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 3.11, residual support = 19.6: T HB2 HIS 80 - QD PHE 51 3.38 +/- 0.20 97.355% * 98.0497% (0.75 3.11 19.65) = 99.978% kept QB TYR 77 - QD PHE 51 6.29 +/- 0.17 2.577% * 0.7950% (0.95 0.02 19.68) = 0.021% HD2 ARG+ 74 - QD PHE 51 13.66 +/- 0.59 0.024% * 0.8165% (0.97 0.02 0.02) = 0.000% T HA ARG+ 74 - QD PHE 51 12.34 +/- 0.28 0.044% * 0.3387% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (3.43, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.68, residual support = 147.6: HA LEU 57 - QE PHE 51 3.09 +/- 0.13 100.000% *100.0000% (0.83 7.68 147.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.98, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 5.14, residual support = 160.2: O T HB2 PHE 51 - QD PHE 51 2.42 +/- 0.07 99.016% * 89.9866% (0.13 5.14 160.19) = 99.986% kept HB2 ASP- 52 - QD PHE 51 6.03 +/- 0.10 0.422% * 1.5704% (0.59 0.02 43.89) = 0.007% HB2 ASP- 55 - QD PHE 51 5.86 +/- 0.31 0.536% * 0.9717% (0.37 0.02 5.53) = 0.006% HD3 ARG+ 47 - QD PHE 51 10.79 +/- 0.92 0.015% * 1.0644% (0.40 0.02 0.02) = 0.000% HB3 PHE 91 - QD PHE 51 12.64 +/- 0.66 0.005% * 2.5662% (0.97 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD PHE 51 13.15 +/- 0.72 0.004% * 2.3220% (0.88 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 51 15.10 +/- 0.48 0.002% * 0.7199% (0.27 0.02 0.02) = 0.000% HB2 TYR 100 - QD PHE 51 28.42 +/- 2.77 0.000% * 0.3995% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 51 39.85 +/- 7.67 0.000% * 0.3995% (0.15 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.74, 6.72, 131.53 ppm): 3 chemical-shift based assignments, quality = 0.194, support = 5.14, residual support = 160.2: O T HB3 PHE 51 - QD PHE 51 2.39 +/- 0.05 99.993% * 97.1597% (0.19 5.14 160.19) = 100.000% kept T HB2 TYR 5 - QD PHE 51 11.83 +/- 0.20 0.007% * 1.9104% (0.98 0.02 0.02) = 0.000% HG2 GLU- 36 - QD PHE 51 17.71 +/- 0.29 0.001% * 0.9299% (0.48 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 165 (2.61, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.634, support = 3.11, residual support = 19.6: HB3 HIS 80 - QD PHE 51 3.61 +/- 0.19 99.741% * 94.6192% (0.63 3.11 19.65) = 99.998% kept T HB3 ASP- 6 - QD PHE 51 12.35 +/- 0.28 0.066% * 0.9309% (0.97 0.02 0.02) = 0.001% T HB3 ASP- 75 - QD PHE 51 13.54 +/- 0.11 0.037% * 0.7845% (0.82 0.02 0.02) = 0.000% T HB3 TYR 5 - QD PHE 51 12.90 +/- 0.25 0.050% * 0.3861% (0.40 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 51 15.58 +/- 0.29 0.016% * 0.9392% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD PHE 51 12.78 +/- 0.57 0.056% * 0.2611% (0.27 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 51 15.74 +/- 1.18 0.016% * 0.5317% (0.55 0.02 0.02) = 0.000% HB3 ASP- 70 - QD PHE 51 16.02 +/- 0.22 0.014% * 0.3204% (0.33 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 51 24.01 +/- 3.11 0.002% * 0.9371% (0.98 0.02 0.02) = 0.000% QB MET 102 - QD PHE 51 27.48 +/- 3.28 0.001% * 0.2899% (0.30 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 1.18, residual support = 4.86: HB2 GLN 49 - QD PHE 51 3.41 +/- 0.66 99.882% * 94.5121% (0.82 1.18 4.86) = 99.998% kept HB3 TYR 22 - QD PHE 51 12.86 +/- 0.20 0.056% * 1.8562% (0.95 0.02 0.02) = 0.001% HG2 GLU- 19 - QD PHE 51 14.23 +/- 0.57 0.031% * 1.8562% (0.95 0.02 0.02) = 0.001% HB VAL 84 - QD PHE 51 14.39 +/- 0.56 0.031% * 1.7755% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.438, support = 5.73, residual support = 104.2: QD1 LEU 57 - QD PHE 51 4.91 +/- 0.10 29.599% * 63.0882% (0.44 6.71 147.57) = 66.570% kept QD1 ILE 79 - QD PHE 51 5.04 +/- 0.23 26.029% * 35.7307% (0.44 3.80 17.98) = 33.154% kept QG2 THR 10 - QD PHE 51 4.84 +/- 0.24 33.251% * 0.1619% (0.38 0.02 0.02) = 0.192% QG2 ILE 48 - QD PHE 51 6.48 +/- 0.16 5.646% * 0.2713% (0.63 0.02 0.02) = 0.055% T QG2 VAL 73 - QD PHE 51 7.79 +/- 0.24 1.881% * 0.1724% (0.40 0.02 0.02) = 0.012% QD2 LEU 35 - QD PHE 51 8.87 +/- 0.60 0.909% * 0.3045% (0.71 0.02 0.02) = 0.010% QD1 LEU 61 - QD PHE 51 7.55 +/- 0.58 2.657% * 0.0830% (0.19 0.02 0.02) = 0.008% QG2 VAL 4 - QD PHE 51 15.75 +/- 0.21 0.027% * 0.1880% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 168 (1.18, 6.72, 131.53 ppm): 7 chemical-shift based assignments, quality = 0.594, support = 7.02, residual support = 147.4: HB3 LEU 57 - QD PHE 51 3.82 +/- 0.16 79.439% * 97.9497% (0.59 7.03 147.57) = 99.911% kept QG2 THR 10 - QD PHE 51 4.84 +/- 0.24 20.295% * 0.3358% (0.72 0.02 0.02) = 0.088% HG13 ILE 48 - QD PHE 51 10.37 +/- 0.16 0.201% * 0.4348% (0.93 0.02 0.02) = 0.001% HG2 ARG+ 74 - QD PHE 51 13.03 +/- 0.42 0.053% * 0.1725% (0.37 0.02 0.02) = 0.000% QG2 THR 42 - QD PHE 51 16.97 +/- 0.16 0.010% * 0.4596% (0.98 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 51 37.77 +/- 8.61 0.000% * 0.1890% (0.40 0.02 0.02) = 0.000% QG LYS+ 118 - QD PHE 51 54.27 +/-12.66 0.000% * 0.4586% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.29, 6.72, 131.53 ppm): 11 chemical-shift based assignments, quality = 0.305, support = 7.44, residual support = 79.5: HB3 LYS+ 58 - QD PHE 51 5.29 +/- 0.24 26.686% * 51.8342% (0.32 8.38 76.10) = 70.728% kept HG LEU 50 - QD PHE 51 5.48 +/- 0.21 21.418% * 20.4698% (0.17 6.14 109.15) = 22.417% kept HG13 ILE 79 - QD PHE 51 6.99 +/- 0.22 4.960% * 25.4746% (0.63 2.07 17.98) = 6.460% kept QG2 THR 10 - QD PHE 51 4.84 +/- 0.24 46.074% * 0.1610% (0.41 0.02 0.02) = 0.379% HG12 ILE 48 - QD PHE 51 10.30 +/- 0.15 0.480% * 0.3305% (0.85 0.02 0.02) = 0.008% HB3 LEU 31 - QD PHE 51 12.41 +/- 0.22 0.158% * 0.3604% (0.93 0.02 0.02) = 0.003% QG LYS+ 92 - QD PHE 51 14.74 +/- 2.24 0.103% * 0.3417% (0.88 0.02 0.02) = 0.002% QG LYS+ 21 - QD PHE 51 13.86 +/- 0.31 0.082% * 0.3802% (0.98 0.02 0.02) = 0.002% HB3 LYS+ 21 - QD PHE 51 15.96 +/- 0.42 0.035% * 0.1855% (0.48 0.02 0.02) = 0.000% QG LYS+ 99 - QD PHE 51 23.55 +/- 2.43 0.004% * 0.2465% (0.63 0.02 0.02) = 0.000% QB ALA 116 - QD PHE 51 46.75 +/-10.31 0.000% * 0.2157% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.92, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.257, support = 0.02, residual support = 0.02: HA GLU- 60 - QD TYR 77 9.81 +/- 0.24 70.490% * 61.3541% (0.28 0.02 0.02) = 79.133% kept HA GLU- 19 - QD TYR 77 11.37 +/- 0.31 29.510% * 38.6459% (0.18 0.02 0.02) = 20.867% kept Distance limit 5.50 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 171 (4.47, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 4.31, residual support = 79.2: T HA TYR 77 - QD TYR 77 2.65 +/- 0.11 99.990% * 91.6450% (0.15 4.31 79.22) = 100.000% kept HA THR 62 - QD TYR 77 13.37 +/- 0.32 0.006% * 1.0337% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - QD TYR 77 18.84 +/- 0.30 0.001% * 2.6996% (0.98 0.02 0.02) = 0.000% HA ALA 13 - QD TYR 77 19.15 +/- 0.20 0.001% * 1.8918% (0.69 0.02 0.02) = 0.000% HA ASP- 90 - QD TYR 77 19.30 +/- 1.26 0.001% * 0.6867% (0.25 0.02 0.02) = 0.000% HA THR 14 - QD TYR 77 18.44 +/- 0.29 0.001% * 0.3727% (0.14 0.02 0.02) = 0.000% HA MET 102 - QD TYR 77 30.55 +/- 3.09 0.000% * 1.6705% (0.61 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.92, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 0.02, residual support = 0.02: HA GLU- 60 - QE TYR 77 10.12 +/- 0.23 85.063% * 61.3541% (0.28 0.02 0.02) = 90.041% kept HA GLU- 19 - QE TYR 77 13.57 +/- 0.31 14.937% * 38.6459% (0.17 0.02 0.02) = 9.959% kept Distance limit 5.50 A violated in 20 structures by 4.35 A, eliminated. Peak unassigned. Peak 173 (4.46, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.38, residual support = 79.2: HA TYR 77 - QE TYR 77 4.48 +/- 0.03 99.976% * 98.1759% (0.56 3.38 79.22) = 100.000% kept HA ASP- 44 - QE TYR 77 19.95 +/- 0.31 0.013% * 0.5802% (0.56 0.02 0.02) = 0.000% HA ALA 13 - QE TYR 77 20.84 +/- 0.25 0.010% * 0.2282% (0.22 0.02 0.02) = 0.000% HA MET 102 - QE TYR 77 31.72 +/- 2.97 0.001% * 1.0158% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.314, support = 4.82, residual support = 76.8: O T QB TYR 77 - QD TYR 77 2.16 +/- 0.00 96.533% * 32.1723% (0.28 4.92 79.22) = 93.914% kept HA ARG+ 74 - QD TYR 77 3.91 +/- 0.28 2.971% * 67.7229% (0.87 3.32 39.45) = 6.085% kept HD2 ARG+ 74 - QD TYR 77 5.36 +/- 0.54 0.496% * 0.1048% (0.22 0.02 39.45) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 175 (3.15, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 2.44, residual support = 10.9: T HA VAL 73 - QD TYR 77 3.46 +/- 0.15 99.992% * 95.2094% (0.15 2.44 10.91) = 100.000% kept HB2 PHE 16 - QD TYR 77 16.68 +/- 0.40 0.008% * 4.7906% (0.95 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.62, residual support = 10.2: HB2 ASP- 52 - QD TYR 77 2.06 +/- 0.21 99.677% * 97.2498% (0.38 4.62 10.23) = 99.997% kept HE2 LYS+ 58 - QD TYR 77 5.76 +/- 0.83 0.321% * 0.9366% (0.84 0.02 18.81) = 0.003% HD3 ARG+ 47 - QD TYR 77 15.10 +/- 0.90 0.001% * 0.6349% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD TYR 77 14.67 +/- 0.83 0.001% * 0.1730% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - QD TYR 77 28.12 +/- 2.45 0.000% * 1.0057% (0.90 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 0.0195, residual support = 0.0195: HB3 GLN 56 - QD TYR 77 6.86 +/- 0.66 66.291% * 21.7473% (0.90 0.02 0.02) = 71.901% kept HB2 LEU 71 - QD TYR 77 7.83 +/- 0.13 30.628% * 16.6569% (0.69 0.02 0.02) = 25.444% kept HB3 GLU- 19 - QD TYR 77 13.39 +/- 0.71 1.244% * 22.9387% (0.95 0.02 0.02) = 1.423% HB2 LYS+ 66 - QD TYR 77 13.88 +/- 0.27 1.002% * 13.7287% (0.57 0.02 0.02) = 0.686% QB GLU- 94 - QD TYR 77 16.22 +/- 1.39 0.481% * 16.6569% (0.69 0.02 0.02) = 0.399% HB3 LYS+ 33 - QD TYR 77 16.48 +/- 0.36 0.354% * 8.2716% (0.34 0.02 0.02) = 0.146% Distance limit 5.50 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 11 chemical-shift based assignments, quality = 0.198, support = 8.0, residual support = 40.1: T HG LEU 50 - QD TYR 77 2.29 +/- 0.19 98.057% * 92.0455% (0.20 8.00 40.09) = 99.990% kept HB3 LYS+ 58 - QD TYR 77 4.74 +/- 0.16 1.434% * 0.3720% (0.32 0.02 18.81) = 0.006% HG13 ILE 79 - QD TYR 77 5.71 +/- 0.19 0.435% * 0.7986% (0.69 0.02 1.32) = 0.004% QG LYS+ 21 - QD TYR 77 9.61 +/- 0.23 0.021% * 1.1627% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 77 8.87 +/- 0.24 0.032% * 0.4943% (0.43 0.02 0.02) = 0.000% HB3 LEU 31 - QD TYR 77 10.72 +/- 0.17 0.010% * 1.1221% (0.97 0.02 0.02) = 0.000% HG12 ILE 48 - QD TYR 77 12.21 +/- 0.32 0.005% * 0.9711% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD TYR 77 12.17 +/- 0.46 0.005% * 0.5213% (0.45 0.02 0.02) = 0.000% QG LYS+ 92 - QD TYR 77 17.24 +/- 2.33 0.001% * 1.0085% (0.87 0.02 0.02) = 0.000% QG LYS+ 99 - QD TYR 77 23.28 +/- 2.28 0.000% * 0.7986% (0.69 0.02 0.02) = 0.000% QB ALA 116 - QD TYR 77 45.99 +/-10.77 0.000% * 0.7052% (0.61 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 179 (0.38, 6.94, 131.08 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 2.69, residual support = 39.5: T HB3 ARG+ 74 - QD TYR 77 2.75 +/- 0.32 100.000% *100.0000% (0.69 2.69 39.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 180 (0.75, 6.94, 131.08 ppm): 4 chemical-shift based assignments, quality = 0.807, support = 0.0181, residual support = 0.0181: QD1 LEU 61 - QD TYR 77 6.45 +/- 0.27 61.923% * 27.5719% (0.87 0.02 0.02) = 63.345% kept QG2 ILE 48 - QD TYR 77 7.53 +/- 0.17 24.420% * 30.0681% (0.95 0.02 0.02) = 27.243% kept QG2 THR 10 - QD TYR 77 8.87 +/- 0.24 9.254% * 13.8535% (0.44 0.02 0.02) = 4.757% QD2 LEU 35 - QD TYR 77 10.05 +/- 0.32 4.402% * 28.5065% (0.90 0.02 0.02) = 4.656% Distance limit 5.21 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 181 (0.88, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 4.88, residual support = 40.1: QD1 LEU 50 - QD TYR 77 2.58 +/- 0.07 98.635% * 97.5369% (0.65 4.88 40.09) = 99.994% kept T QD1 LEU 7 - QD TYR 77 5.63 +/- 0.28 0.976% * 0.5361% (0.87 0.02 30.84) = 0.005% T QD1 LEU 68 - QD TYR 77 6.79 +/- 0.39 0.317% * 0.1718% (0.28 0.02 0.02) = 0.001% QG2 THR 10 - QD TYR 77 8.87 +/- 0.24 0.061% * 0.4991% (0.81 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 77 12.53 +/- 0.25 0.008% * 0.4488% (0.73 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 77 15.18 +/- 0.77 0.003% * 0.2108% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 77 42.94 +/- 9.96 0.000% * 0.5965% (0.97 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.01, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 1.71, residual support = 18.7: HA1 GLY 53 - QE TYR 77 4.90 +/- 0.08 99.989% * 98.0920% (0.98 1.71 18.68) = 100.000% kept HA VAL 97 - QE TYR 77 22.57 +/- 1.10 0.011% * 1.1053% (0.94 0.02 0.02) = 0.000% HA VAL 114 - QE TYR 77 52.51 +/-11.84 0.000% * 0.8026% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.71, residual support = 18.7: HA2 GLY 53 - QE TYR 77 5.11 +/- 0.19 99.999% * 96.3860% (0.25 1.71 18.68) = 100.000% kept HA2 GLY 108 - QE TYR 77 42.42 +/- 7.21 0.001% * 3.6140% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.542, support = 3.4, residual support = 57.2: HA ARG+ 74 - QE TYR 77 4.69 +/- 0.24 23.077% * 60.8407% (0.87 3.13 39.45) = 45.899% kept QB TYR 77 - QE TYR 77 4.01 +/- 0.00 58.419% * 23.3069% (0.28 3.74 79.22) = 44.512% kept HD2 ARG+ 74 - QE TYR 77 5.09 +/- 0.72 18.504% * 15.8524% (0.22 3.17 39.45) = 9.590% kept Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 185 (3.12, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 2.41, residual support = 10.9: HA VAL 73 - QE TYR 77 4.28 +/- 0.08 99.985% * 99.7147% (0.99 2.41 10.91) = 100.000% kept HB2 PHE 16 - QE TYR 77 18.65 +/- 0.42 0.015% * 0.2853% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.557, support = 3.14, residual support = 13.6: T HB2 ASP- 52 - QE TYR 77 2.71 +/- 0.31 75.746% * 32.3824% (0.37 3.24 10.23) = 60.242% kept T HE2 LYS+ 58 - QE TYR 77 3.88 +/- 0.96 24.250% * 66.7559% (0.83 3.00 18.81) = 39.758% kept HD3 ARG+ 47 - QE TYR 77 15.92 +/- 0.93 0.002% * 0.3017% (0.56 0.02 0.02) = 0.000% HE2 LYS+ 32 - QE TYR 77 15.88 +/- 0.90 0.002% * 0.0822% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - QE TYR 77 29.15 +/- 2.39 0.000% * 0.4779% (0.89 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.962, support = 0.02, residual support = 19.7: HB3 PHE 51 - QE TYR 77 6.06 +/- 0.13 99.850% * 40.6356% (0.96 0.02 19.68) = 99.875% kept HB2 ASP- 93 - QE TYR 77 19.14 +/- 1.00 0.109% * 38.8691% (0.92 0.02 0.02) = 0.105% HB2 ASP- 44 - QE TYR 77 22.30 +/- 0.30 0.041% * 20.4954% (0.49 0.02 0.02) = 0.021% Distance limit 5.42 A violated in 20 structures by 0.64 A, eliminated. Peak unassigned. Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.71, support = 0.0198, residual support = 0.0198: HB3 GLN 56 - QE TYR 77 5.59 +/- 0.77 87.504% * 18.0982% (0.69 0.02 0.02) = 84.905% kept HB2 LEU 71 - QE TYR 77 8.15 +/- 0.14 11.303% * 23.6291% (0.89 0.02 0.02) = 14.320% kept HB3 GLU- 19 - QE TYR 77 15.57 +/- 0.74 0.220% * 26.2889% (1.00 0.02 0.02) = 0.310% HB2 LYS+ 66 - QE TYR 77 13.79 +/- 0.27 0.492% * 8.9873% (0.34 0.02 0.02) = 0.237% QB GLU- 94 - QE TYR 77 16.24 +/- 1.49 0.244% * 11.8124% (0.45 0.02 0.02) = 0.155% HB2 MET 46 - QE TYR 77 17.08 +/- 0.82 0.144% * 6.5698% (0.25 0.02 0.02) = 0.051% HB3 LYS+ 33 - QE TYR 77 18.08 +/- 0.38 0.093% * 4.6142% (0.17 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 7 structures by 0.29 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 189 (1.59, 6.84, 118.79 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 2.96, residual support = 18.6: T QD LYS+ 58 - QE TYR 77 2.14 +/- 0.43 97.320% * 64.1767% (0.83 3.00 18.81) = 98.674% kept HB3 LYS+ 58 - QE TYR 77 4.37 +/- 0.25 2.560% * 32.7762% (0.40 3.21 18.81) = 1.326% HB2 LEU 57 - QE TYR 77 8.59 +/- 0.29 0.036% * 0.4944% (0.96 0.02 0.02) = 0.000% HB3 GLN 49 - QE TYR 77 9.40 +/- 0.80 0.031% * 0.4594% (0.89 0.02 0.02) = 0.000% QD LYS+ 66 - QE TYR 77 10.02 +/- 0.16 0.018% * 0.4443% (0.87 0.02 0.02) = 0.000% QD LYS+ 69 - QE TYR 77 9.12 +/- 0.79 0.032% * 0.0897% (0.17 0.02 0.02) = 0.000% T HG2 ARG+ 47 - QE TYR 77 15.21 +/- 0.51 0.001% * 0.4443% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 34 - QE TYR 77 16.05 +/- 0.67 0.001% * 0.3314% (0.65 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 77 22.08 +/- 0.61 0.000% * 0.3107% (0.61 0.02 0.02) = 0.000% QB ARG+ 115 - QE TYR 77 48.46 +/-11.23 0.000% * 0.4729% (0.92 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.38, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.66, support = 5.0, residual support = 37.8: T HB2 ARG+ 74 - QE TYR 77 2.93 +/- 0.29 89.704% * 55.2783% (0.65 5.15 39.45) = 91.909% kept HB3 LYS+ 58 - QE TYR 77 4.37 +/- 0.25 9.974% * 43.7639% (0.82 3.21 18.81) = 8.090% kept HB3 LEU 7 - QE TYR 77 8.10 +/- 0.19 0.225% * 0.1131% (0.34 0.02 30.84) = 0.000% HG LEU 28 - QE TYR 77 11.46 +/- 0.56 0.029% * 0.2656% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 77 10.32 +/- 0.26 0.053% * 0.0721% (0.22 0.02 0.02) = 0.000% QB ALA 65 - QE TYR 77 14.09 +/- 0.15 0.008% * 0.0656% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 77 14.16 +/- 0.66 0.008% * 0.0581% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 77 55.59 +/-14.37 0.000% * 0.3251% (0.98 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 77 38.65 +/- 7.30 0.000% * 0.0581% (0.17 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 191 (0.89, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.374, support = 1.25, residual support = 40.1: QD1 LEU 50 - QE TYR 77 2.69 +/- 0.14 98.096% * 84.9247% (0.37 1.25 40.09) = 99.976% kept QG1 VAL 73 - QE TYR 77 5.39 +/- 0.13 1.600% * 0.8030% (0.22 0.02 10.91) = 0.015% QD1 LEU 7 - QE TYR 77 7.34 +/- 0.31 0.261% * 2.1876% (0.61 0.02 30.84) = 0.007% QG2 THR 10 - QE TYR 77 10.32 +/- 0.26 0.032% * 2.9751% (0.82 0.02 0.02) = 0.001% QG2 VAL 38 - QE TYR 77 14.25 +/- 0.27 0.005% * 3.4118% (0.94 0.02 0.02) = 0.000% QG1 VAL 39 - QE TYR 77 14.66 +/- 0.64 0.004% * 0.8030% (0.22 0.02 0.02) = 0.000% QD2 LEU 37 - QE TYR 77 16.88 +/- 0.78 0.002% * 0.5565% (0.15 0.02 0.02) = 0.000% QG1 VAL 97 - QE TYR 77 19.01 +/- 1.87 0.001% * 0.8030% (0.22 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 77 44.24 +/- 9.83 0.000% * 3.5353% (0.98 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 192 (0.75, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 0.0191, residual support = 0.0191: QD1 LEU 61 - QE TYR 77 6.63 +/- 0.34 76.002% * 35.3122% (1.00 0.02 0.02) = 82.821% kept QG2 ILE 48 - QE TYR 77 8.62 +/- 0.19 15.984% * 25.6989% (0.72 0.02 0.02) = 12.676% kept QG2 THR 10 - QE TYR 77 10.32 +/- 0.26 5.521% * 16.0944% (0.45 0.02 0.02) = 2.742% QD2 LEU 35 - QE TYR 77 11.77 +/- 0.35 2.492% * 22.8944% (0.65 0.02 0.02) = 1.761% Distance limit 5.50 A violated in 20 structures by 0.92 A, eliminated. Peak unassigned. Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 5.95, residual support = 39.5: T HB3 ARG+ 74 - QE TYR 77 2.12 +/- 0.45 100.000% *100.0000% (0.69 5.95 39.45) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.71, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.96, residual support = 19.7: HB3 PHE 51 - QD TYR 77 4.84 +/- 0.07 99.952% * 99.3763% (0.95 4.96 19.68) = 100.000% kept HB2 ASP- 93 - QD TYR 77 18.60 +/- 1.13 0.034% * 0.4008% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - QD TYR 77 21.19 +/- 0.27 0.014% * 0.2229% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 4.78, residual support = 102.1: O T HB2 HIS 80 - HD2 HIS 80 2.77 +/- 0.03 99.965% * 96.6774% (0.29 4.78 102.14) = 100.000% kept QB TYR 77 - HD2 HIS 80 10.55 +/- 0.12 0.033% * 1.1367% (0.82 0.02 0.02) = 0.000% HA ARG+ 74 - HD2 HIS 80 17.26 +/- 0.28 0.002% * 1.1367% (0.82 0.02 0.02) = 0.000% HD2 ARG+ 74 - HD2 HIS 80 19.49 +/- 0.78 0.001% * 1.0493% (0.76 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.84, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.337, support = 3.24, residual support = 12.3: HB3 ASN 12 - HE1 HIS 80 3.15 +/- 0.88 100.000% *100.0000% (0.34 3.24 12.28) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 4.54, residual support = 102.1: O T HB3 HIS 80 - HD2 HIS 80 3.84 +/- 0.04 99.454% * 94.4953% (0.39 4.54 102.14) = 99.997% kept HE3 LYS+ 32 - HD2 HIS 80 9.90 +/- 0.53 0.368% * 0.4928% (0.46 0.02 0.02) = 0.002% QB ASN 29 - HD2 HIS 80 14.54 +/- 0.40 0.035% * 0.9347% (0.87 0.02 0.02) = 0.000% HB3 ASP- 93 - HD2 HIS 80 12.72 +/- 1.30 0.094% * 0.3454% (0.32 0.02 0.02) = 0.000% HB3 ASP- 6 - HD2 HIS 80 17.27 +/- 0.30 0.012% * 0.8783% (0.82 0.02 0.02) = 0.000% HB3 ASP- 70 - HD2 HIS 80 18.65 +/- 0.30 0.008% * 0.5732% (0.54 0.02 0.02) = 0.000% QE LYS+ 99 - HD2 HIS 80 22.77 +/- 3.96 0.005% * 0.9081% (0.85 0.02 0.02) = 0.000% HB3 ASP- 75 - HD2 HIS 80 19.01 +/- 0.17 0.007% * 0.6141% (0.57 0.02 0.02) = 0.000% HB3 TYR 5 - HD2 HIS 80 16.42 +/- 0.22 0.016% * 0.2254% (0.21 0.02 0.02) = 0.000% QB MET 102 - HD2 HIS 80 26.40 +/- 4.01 0.002% * 0.5327% (0.50 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.27, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 5.84, residual support = 111.1: T HB2 GLN 49 - HD2 HIS 80 2.94 +/- 0.64 99.852% * 98.9129% (0.85 5.84 111.07) = 99.999% kept HB VAL 84 - HD2 HIS 80 9.68 +/- 0.59 0.133% * 0.3644% (0.91 0.02 0.02) = 0.000% HB3 TYR 22 - HD2 HIS 80 15.16 +/- 0.20 0.010% * 0.3742% (0.94 0.02 0.02) = 0.000% HG2 GLU- 19 - HD2 HIS 80 16.99 +/- 0.32 0.005% * 0.3485% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.853, support = 0.0195, residual support = 0.0195: HB2 ARG+ 47 - HD2 HIS 80 4.85 +/- 0.88 94.545% * 11.2416% (0.87 0.02 0.02) = 97.674% kept HB3 LYS+ 58 - HD2 HIS 80 9.18 +/- 0.35 3.086% * 2.6337% (0.20 0.02 0.02) = 0.747% QD LYS+ 92 - HD2 HIS 80 11.72 +/- 2.27 0.759% * 9.7513% (0.76 0.02 0.02) = 0.681% HB2 LEU 7 - HD2 HIS 80 11.89 +/- 0.16 0.602% * 4.5705% (0.36 0.02 0.02) = 0.253% HB VAL 73 - HD2 HIS 80 13.82 +/- 0.18 0.240% * 11.2416% (0.87 0.02 0.02) = 0.248% HG2 LYS+ 34 - HD2 HIS 80 15.91 +/- 0.27 0.104% * 12.1509% (0.94 0.02 0.02) = 0.116% HG LEU 7 - HD2 HIS 80 12.82 +/- 0.82 0.462% * 2.7112% (0.21 0.02 0.02) = 0.115% HD3 LYS+ 34 - HD2 HIS 80 16.25 +/- 0.39 0.092% * 12.1509% (0.94 0.02 0.02) = 0.102% HD3 LYS+ 33 - HD2 HIS 80 18.27 +/- 0.69 0.045% * 11.5198% (0.89 0.02 0.02) = 0.048% HB3 LEU 37 - HD2 HIS 80 17.12 +/- 0.56 0.064% * 2.7112% (0.21 0.02 0.02) = 0.016% QD LYS+ 119 - HD2 HIS 80 60.40 +/-13.29 0.000% * 7.8779% (0.61 0.02 0.02) = 0.000% QD LYS+ 120 - HD2 HIS 80 63.42 +/-14.23 0.000% * 9.3067% (0.72 0.02 0.02) = 0.000% QB LYS+ 118 - HD2 HIS 80 57.32 +/-12.31 0.000% * 2.1327% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.52, residual support = 4.08: T QG1 VAL 82 - HD2 HIS 80 3.13 +/- 0.11 89.625% * 94.3067% (0.85 1.53 4.09) = 99.905% kept T QD1 LEU 57 - HD2 HIS 80 6.03 +/- 0.95 2.781% * 1.3039% (0.89 0.02 0.02) = 0.043% QG2 THR 10 - HD2 HIS 80 4.86 +/- 0.20 6.442% * 0.4515% (0.31 0.02 9.34) = 0.034% QD1 ILE 79 - HD2 HIS 80 6.57 +/- 0.14 1.083% * 1.3039% (0.89 0.02 56.38) = 0.017% QG2 VAL 73 - HD2 HIS 80 10.45 +/- 0.22 0.067% * 1.3302% (0.91 0.02 0.02) = 0.001% QG2 VAL 4 - HD2 HIS 80 19.09 +/- 0.20 0.002% * 1.3039% (0.89 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.387, support = 2.71, residual support = 103.8: HA GLN 49 - HD2 HIS 80 5.01 +/- 0.12 77.668% * 51.6414% (0.42 2.24 111.07) = 86.842% kept HA ILE 79 - HD2 HIS 80 6.78 +/- 0.06 12.776% * 47.0424% (0.15 5.92 56.38) = 13.013% kept HA ASN 12 - HD2 HIS 80 7.76 +/- 0.13 5.674% * 0.8930% (0.82 0.02 12.28) = 0.110% HA THR 10 - HD2 HIS 80 8.29 +/- 0.19 3.882% * 0.4232% (0.39 0.02 9.34) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 5.11, residual support = 102.1: HA HIS 80 - HD2 HIS 80 4.67 +/- 0.09 100.000% *100.0000% (0.93 5.11 102.14) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.177, support = 3.24, residual support = 12.3: HB2 ASN 12 - HE1 HIS 80 4.28 +/- 0.28 99.961% * 97.7830% (0.18 3.24 12.28) = 99.999% kept HA VAL 73 - HE1 HIS 80 16.00 +/- 0.14 0.039% * 2.2170% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.679, support = 1.6, residual support = 5.38: QG1 VAL 82 - HE1 HIS 80 3.34 +/- 0.40 57.105% * 66.9192% (0.80 1.53 4.09) = 75.384% kept QG2 THR 10 - HE1 HIS 80 3.49 +/- 0.15 42.481% * 29.3658% (0.29 1.84 9.34) = 24.609% kept QD1 LEU 57 - HE1 HIS 80 8.42 +/- 0.90 0.260% * 0.9241% (0.85 0.02 0.02) = 0.005% QD1 ILE 79 - HE1 HIS 80 9.04 +/- 0.08 0.137% * 0.9241% (0.85 0.02 56.38) = 0.002% QG2 VAL 73 - HE1 HIS 80 12.79 +/- 0.21 0.017% * 0.9428% (0.87 0.02 0.02) = 0.000% QG2 VAL 4 - HE1 HIS 80 20.53 +/- 0.19 0.001% * 0.9241% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.87, support = 1.9, residual support = 11.8: QG2 THR 10 - HE1 HIS 80 3.49 +/- 0.15 96.627% * 37.5930% (0.87 1.84 9.34) = 94.690% kept QB ALA 81 - HE1 HIS 80 6.20 +/- 0.22 3.301% * 61.7030% (0.85 3.10 54.92) = 5.310% kept HB3 LEU 50 - HE1 HIS 80 12.17 +/- 0.11 0.055% * 0.3520% (0.75 0.02 8.41) = 0.001% T QD2 LEU 71 - HE1 HIS 80 14.95 +/- 0.29 0.016% * 0.3520% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.177, support = 0.02, residual support = 9.34: HB THR 10 - HE1 HIS 80 6.19 +/- 0.41 99.991% * 10.2392% (0.18 0.02 9.34) = 99.961% kept HA ASP- 105 - HE1 HIS 80 35.79 +/- 7.59 0.007% * 44.8804% (0.78 0.02 0.02) = 0.032% HA ASP- 112 - HE1 HIS 80 49.30 +/-12.26 0.002% * 44.8804% (0.78 0.02 0.02) = 0.007% Distance limit 5.01 A violated in 20 structures by 1.17 A, eliminated. Peak unassigned. Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 3.17, residual support = 12.3: HA ASN 12 - HE1 HIS 80 3.54 +/- 0.15 95.915% * 99.0924% (0.89 3.17 12.28) = 99.983% kept HA THR 10 - HE1 HIS 80 6.26 +/- 0.26 3.409% * 0.4304% (0.62 0.02 9.34) = 0.015% HA ILE 79 - HE1 HIS 80 9.15 +/- 0.03 0.328% * 0.2137% (0.31 0.02 56.38) = 0.001% HA GLN 49 - HE1 HIS 80 9.08 +/- 0.13 0.341% * 0.1395% (0.20 0.02 111.07) = 0.001% HA ASP- 54 - HE1 HIS 80 17.50 +/- 0.43 0.007% * 0.1240% (0.18 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.43, residual support = 9.35: HA THR 11 - HE1 HIS 80 3.49 +/- 0.23 99.623% * 98.4944% (0.58 3.43 9.35) = 99.998% kept HA MET 46 - HE1 HIS 80 9.54 +/- 0.41 0.271% * 0.3024% (0.31 0.02 0.02) = 0.001% HA PHE 51 - HE1 HIS 80 11.52 +/- 0.24 0.082% * 0.8387% (0.85 0.02 19.65) = 0.001% HA LEU 7 - HE1 HIS 80 14.09 +/- 0.20 0.024% * 0.3645% (0.37 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.27, residual support = 102.1: HA HIS 80 - HE1 HIS 80 5.20 +/- 0.05 100.000% *100.0000% (0.69 3.27 102.14) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.804, support = 3.17, residual support = 102.1: O T HD2 HIS 80 - HE1 HIS 80 4.26 +/- 0.00 93.766% * 99.6311% (0.80 3.17 102.14) = 99.975% kept QE PHE 51 - HE1 HIS 80 6.70 +/- 0.16 6.234% * 0.3689% (0.47 0.02 19.65) = 0.025% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 111.1: HE21 GLN 49 - HE1 HIS 80 8.25 +/- 1.01 99.997% * 57.1180% (0.37 0.02 111.07) = 99.998% kept HZ2 TRP 117 - HE1 HIS 80 63.32 +/-14.63 0.003% * 42.8820% (0.28 0.02 0.02) = 0.002% Distance limit 4.59 A violated in 20 structures by 3.66 A, eliminated. Peak unassigned. Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.89, residual support = 76.4: HN PHE 91 - QD PHE 91 3.01 +/- 0.93 99.791% * 97.5794% (0.57 4.89 76.42) = 99.999% kept HN ASP- 30 - QD PHE 91 13.02 +/- 1.25 0.078% * 0.6798% (0.97 0.02 0.02) = 0.001% HN LEU 35 - QD PHE 91 12.33 +/- 1.11 0.105% * 0.3429% (0.49 0.02 0.02) = 0.000% HN LEU 71 - QD PHE 91 15.49 +/- 0.84 0.020% * 0.3158% (0.45 0.02 0.02) = 0.000% HN ASP- 54 - QD PHE 91 19.50 +/- 0.56 0.004% * 0.6663% (0.95 0.02 0.02) = 0.000% HN THR 106 - QD PHE 91 30.34 +/- 5.97 0.001% * 0.1756% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QD PHE 91 47.43 +/- 8.75 0.000% * 0.2403% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (4.54, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.941, support = 3.78, residual support = 76.0: HA PHE 91 - QE PHE 91 5.10 +/- 0.58 48.283% * 97.4076% (0.95 3.80 76.42) = 99.459% kept T HA SER 45 - QE PHE 91 5.77 +/- 2.18 50.488% * 0.5009% (0.92 0.02 0.02) = 0.535% HA THR 41 - QE PHE 91 11.52 +/- 1.52 0.372% * 0.2855% (0.53 0.02 0.02) = 0.002% HB THR 10 - QE PHE 91 12.36 +/- 0.41 0.218% * 0.3727% (0.69 0.02 0.02) = 0.002% HB THR 11 - QE PHE 91 10.64 +/- 0.54 0.525% * 0.0950% (0.18 0.02 0.02) = 0.001% T HA TYR 100 - QE PHE 91 17.93 +/- 4.71 0.077% * 0.5009% (0.92 0.02 0.02) = 0.001% HA LYS+ 20 - QE PHE 91 17.78 +/- 1.30 0.023% * 0.4866% (0.90 0.02 0.02) = 0.000% HA PRO 23 - QE PHE 91 19.13 +/- 1.83 0.015% * 0.3510% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.07 A, kept. Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 5.35, residual support = 76.4: HA PHE 91 - QD PHE 91 3.10 +/- 0.69 95.140% * 98.1480% (0.95 5.35 76.42) = 99.982% kept HA SER 45 - QD PHE 91 5.86 +/- 1.34 4.697% * 0.3578% (0.92 0.02 0.02) = 0.018% HA THR 41 - QD PHE 91 11.78 +/- 0.88 0.055% * 0.2039% (0.53 0.02 0.02) = 0.000% HB THR 10 - QD PHE 91 12.92 +/- 0.59 0.026% * 0.2663% (0.69 0.02 0.02) = 0.000% HB THR 11 - QD PHE 91 11.02 +/- 0.54 0.072% * 0.0679% (0.18 0.02 0.02) = 0.000% HA TYR 100 - QD PHE 91 18.54 +/- 4.27 0.005% * 0.3578% (0.92 0.02 0.02) = 0.000% HA LYS+ 20 - QD PHE 91 18.97 +/- 1.02 0.003% * 0.3476% (0.90 0.02 0.02) = 0.000% HA PRO 23 - QD PHE 91 20.55 +/- 1.11 0.002% * 0.2507% (0.65 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.08, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.724, support = 4.66, residual support = 71.6: O T HB2 PHE 91 - QD PHE 91 2.38 +/- 0.13 74.652% * 82.2695% (0.73 4.92 76.42) = 93.419% kept HD2 ARG+ 47 - QD PHE 91 3.39 +/- 1.05 25.340% * 17.0729% (0.69 1.08 3.22) = 6.581% kept HB2 ASN 12 - QD PHE 91 11.17 +/- 0.60 0.008% * 0.4135% (0.90 0.02 0.02) = 0.000% HE2 LYS+ 34 - QD PHE 91 17.56 +/- 1.37 0.001% * 0.1730% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QD PHE 91 32.99 +/- 6.48 0.000% * 0.0711% (0.15 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.99, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.641, support = 4.12, residual support = 67.8: O T HB3 PHE 91 - QD PHE 91 2.52 +/- 0.12 70.277% * 74.8342% (0.61 4.53 76.42) = 88.221% kept HD3 ARG+ 47 - QD PHE 91 3.29 +/- 0.87 29.478% * 23.8159% (0.90 0.98 3.22) = 11.777% kept HE2 LYS+ 32 - QD PHE 91 7.37 +/- 1.30 0.243% * 0.5024% (0.92 0.02 0.02) = 0.002% HB2 ASP- 52 - QD PHE 91 16.64 +/- 0.61 0.001% * 0.5394% (0.99 0.02 0.02) = 0.000% T HB2 TYR 100 - QD PHE 91 19.62 +/- 4.43 0.002% * 0.3081% (0.57 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 219 (3.08, 7.28, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.716, support = 3.03, residual support = 58.1: HB2 PHE 91 - QE PHE 91 4.45 +/- 0.03 52.870% * 72.1208% (0.73 3.57 76.42) = 74.999% kept HD2 ARG+ 47 - QE PHE 91 4.70 +/- 1.40 46.926% * 27.0854% (0.69 1.42 3.22) = 25.000% kept HB2 ASN 12 - QE PHE 91 11.54 +/- 1.42 0.166% * 0.4991% (0.90 0.02 0.02) = 0.002% HE2 LYS+ 34 - QE PHE 91 16.19 +/- 2.20 0.038% * 0.2089% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QE PHE 91 32.37 +/- 6.48 0.001% * 0.0859% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.00, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.78, support = 2.72, residual support = 28.5: HD3 ARG+ 47 - QE PHE 91 4.65 +/- 0.97 42.005% * 59.6767% (1.00 2.18 3.22) = 65.171% kept HB3 PHE 91 - QE PHE 91 4.49 +/- 0.03 34.255% * 38.8317% (0.38 3.77 76.42) = 34.583% kept HE2 LYS+ 32 - QE PHE 91 6.09 +/- 2.44 23.655% * 0.3990% (0.73 0.02 0.02) = 0.245% HB2 TYR 100 - QE PHE 91 19.01 +/- 4.80 0.025% * 0.4400% (0.80 0.02 0.02) = 0.000% HB2 ASP- 52 - QE PHE 91 15.92 +/- 0.66 0.018% * 0.5303% (0.97 0.02 0.02) = 0.000% HE2 LYS+ 58 - QE PHE 91 13.92 +/- 0.74 0.042% * 0.1223% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.57, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.329, support = 1.31, residual support = 6.17: HB3 ASP- 93 - QE PHE 91 4.77 +/- 2.07 80.053% * 30.9234% (0.38 0.75 1.09) = 69.600% kept HB2 ASP- 90 - QE PHE 91 7.25 +/- 1.35 16.945% * 63.6257% (0.22 2.60 17.86) = 30.312% kept HB3 ASP- 44 - QE PHE 91 9.41 +/- 2.70 2.151% * 1.1555% (0.53 0.02 0.02) = 0.070% HB3 HIS 80 - QE PHE 91 10.06 +/- 0.53 0.766% * 0.6779% (0.31 0.02 0.02) = 0.015% QG MET 18 - QE PHE 91 15.62 +/- 0.57 0.044% * 2.0775% (0.95 0.02 0.02) = 0.003% HB3 TYR 5 - QE PHE 91 16.88 +/- 1.52 0.032% * 1.1555% (0.53 0.02 0.02) = 0.001% HB3 ASP- 75 - QE PHE 91 20.27 +/- 1.22 0.010% * 0.3846% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.04, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.197, support = 1.91, residual support = 6.72: HG3 GLU- 60 - QE PHE 91 3.87 +/- 0.88 93.058% * 75.6527% (0.20 1.92 6.74) = 99.650% kept HG3 GLN 49 - QE PHE 91 7.41 +/- 1.05 5.036% * 3.9088% (0.98 0.02 0.02) = 0.279% HB VAL 97 - QE PHE 91 11.78 +/- 3.52 0.597% * 3.1932% (0.80 0.02 0.02) = 0.027% QG MET 96 - QE PHE 91 11.25 +/- 2.82 0.450% * 3.4591% (0.87 0.02 0.02) = 0.022% HB2 LEU 31 - QE PHE 91 10.17 +/- 2.00 0.382% * 1.6394% (0.41 0.02 0.02) = 0.009% QB LYS+ 99 - QE PHE 91 13.84 +/- 4.06 0.146% * 1.9411% (0.49 0.02 0.02) = 0.004% HB ILE 79 - QE PHE 91 11.91 +/- 1.06 0.135% * 1.9411% (0.49 0.02 0.02) = 0.004% HB VAL 38 - QE PHE 91 13.04 +/- 1.36 0.095% * 1.6394% (0.41 0.02 0.02) = 0.002% QB MET 18 - QE PHE 91 14.15 +/- 0.61 0.058% * 2.5797% (0.65 0.02 0.02) = 0.002% HB2 GLN 56 - QE PHE 91 16.15 +/- 1.17 0.044% * 1.7878% (0.45 0.02 0.02) = 0.001% HB VAL 114 - QE PHE 91 47.33 +/- 8.72 0.000% * 2.2577% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 223 (1.66, 7.28, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.409, support = 1.21, residual support = 4.55: HB2 ARG+ 47 - QE PHE 91 4.13 +/- 1.02 82.980% * 36.1947% (0.38 1.19 3.22) = 77.410% kept QD LYS+ 92 - QE PHE 91 6.21 +/- 0.83 15.966% * 54.8097% (0.53 1.28 9.13) = 22.554% kept QD LYS+ 99 - QE PHE 91 14.98 +/- 4.25 0.689% * 1.5686% (0.97 0.02 0.02) = 0.028% HB2 LEU 7 - QE PHE 91 14.27 +/- 1.18 0.094% * 1.5004% (0.92 0.02 0.02) = 0.004% HG LEU 7 - QE PHE 91 14.68 +/- 1.14 0.069% * 1.6217% (1.00 0.02 0.02) = 0.003% HD3 LYS+ 34 - QE PHE 91 13.95 +/- 2.19 0.122% * 0.2846% (0.18 0.02 0.02) = 0.001% HG2 LYS+ 34 - QE PHE 91 14.70 +/- 1.97 0.080% * 0.3619% (0.22 0.02 0.02) = 0.001% QB LYS+ 118 - QE PHE 91 50.50 +/- 9.23 0.000% * 1.6217% (1.00 0.02 0.02) = 0.000% QD LYS+ 119 - QE PHE 91 53.39 +/- 9.61 0.000% * 1.1165% (0.69 0.02 0.02) = 0.000% QD LYS+ 120 - QE PHE 91 56.15 +/-10.70 0.000% * 0.9202% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 224 (0.88, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.715, support = 0.0186, residual support = 0.0186: QG2 THR 10 - QE PHE 91 9.96 +/- 0.58 32.301% * 18.5835% (0.82 0.02 0.02) = 40.952% kept QG2 VAL 38 - QE PHE 91 10.66 +/- 0.70 19.582% * 19.0455% (0.84 0.02 0.02) = 25.444% kept QD1 LEU 50 - QE PHE 91 10.87 +/- 0.78 17.453% * 11.9964% (0.53 0.02 0.02) = 14.284% kept QD1 LEU 7 - QE PHE 91 12.26 +/- 1.63 10.262% * 17.4256% (0.76 0.02 0.02) = 12.199% kept QD2 LEU 37 - QE PHE 91 12.39 +/- 1.82 10.282% * 5.6856% (0.25 0.02 0.02) = 3.988% QD1 LEU 68 - QE PHE 91 12.12 +/- 1.48 10.105% * 4.5124% (0.20 0.02 0.02) = 3.111% QG1 VAL 114 - QE PHE 91 40.15 +/- 7.31 0.014% * 22.7510% (1.00 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 20 structures by 2.89 A, eliminated. Peak unassigned. Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.408, support = 0.682, residual support = 0.968: QG1 VAL 82 - QE PHE 91 5.08 +/- 0.90 59.796% * 60.5813% (0.45 0.71 1.15) = 82.796% kept QG2 ILE 48 - QE PHE 91 6.24 +/- 1.42 30.832% * 23.5082% (0.22 0.56 0.12) = 16.566% kept QD1 LEU 57 - QE PHE 91 8.54 +/- 1.48 4.251% * 3.4037% (0.90 0.02 0.02) = 0.331% QD1 ILE 79 - QE PHE 91 8.39 +/- 1.06 2.882% * 3.4037% (0.90 0.02 0.02) = 0.224% QG2 VAL 73 - QE PHE 91 11.26 +/- 1.23 0.455% * 3.2921% (0.87 0.02 0.02) = 0.034% QD2 LEU 35 - QE PHE 91 9.78 +/- 0.89 0.996% * 1.0552% (0.28 0.02 0.02) = 0.024% QG2 THR 10 - QE PHE 91 9.96 +/- 0.58 0.768% * 1.3520% (0.36 0.02 0.02) = 0.024% QG2 VAL 4 - QE PHE 91 18.64 +/- 1.39 0.020% * 3.4037% (0.90 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.29, support = 2.88, residual support = 10.4: HB2 ASP- 90 - QD PHE 91 5.61 +/- 0.84 35.245% * 66.4249% (0.22 4.26 17.86) = 55.537% kept HB3 ASP- 93 - QD PHE 91 5.18 +/- 1.11 62.213% * 30.1005% (0.38 1.15 1.09) = 44.423% kept HB3 ASP- 44 - QD PHE 91 10.06 +/- 1.69 1.672% * 0.7365% (0.53 0.02 0.02) = 0.029% HB3 HIS 80 - QD PHE 91 10.46 +/- 0.60 0.783% * 0.4321% (0.31 0.02 0.02) = 0.008% QG MET 18 - QD PHE 91 16.38 +/- 0.58 0.049% * 1.3243% (0.95 0.02 0.02) = 0.002% HB3 TYR 5 - QD PHE 91 18.19 +/- 0.98 0.028% * 0.7365% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 91 21.47 +/- 0.93 0.010% * 0.2452% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.87, 7.18, 131.93 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 0.749, residual support = 1.49: QG1 VAL 84 - QD PHE 91 3.49 +/- 0.98 97.793% * 63.8744% (0.28 0.75 1.50) = 99.903% kept QG2 THR 10 - QD PHE 91 10.23 +/- 0.36 0.423% * 4.8054% (0.78 0.02 0.02) = 0.033% QG2 VAL 39 - QD PHE 91 8.39 +/- 0.49 0.960% * 1.3639% (0.22 0.02 0.02) = 0.021% QD1 LEU 50 - QD PHE 91 11.60 +/- 0.63 0.153% * 5.7952% (0.95 0.02 0.02) = 0.014% QG2 VAL 38 - QD PHE 91 11.33 +/- 0.75 0.188% * 2.2992% (0.38 0.02 0.02) = 0.007% QD1 LEU 7 - QD PHE 91 13.32 +/- 1.36 0.065% * 6.1126% (1.00 0.02 0.02) = 0.006% QD1 ILE 9 - QD PHE 91 11.81 +/- 0.80 0.130% * 2.0897% (0.34 0.02 0.02) = 0.004% QG2 ILE 9 - QD PHE 91 11.16 +/- 0.72 0.177% * 1.5276% (0.25 0.02 0.02) = 0.004% QD1 LEU 68 - QD PHE 91 13.28 +/- 0.90 0.061% * 3.7157% (0.61 0.02 0.02) = 0.004% QD2 LEU 37 - QD PHE 91 13.29 +/- 1.14 0.050% * 4.2081% (0.69 0.02 0.02) = 0.003% QG1 VAL 114 - QD PHE 91 40.66 +/- 7.11 0.000% * 4.2081% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 0.652, residual support = 1.07: QG1 VAL 82 - QD PHE 91 4.92 +/- 0.32 78.434% * 57.6854% (0.45 0.66 1.15) = 92.569% kept QG2 ILE 48 - QD PHE 91 7.21 +/- 1.00 13.000% * 25.9562% (0.22 0.60 0.12) = 6.904% kept QD1 LEU 57 - QD PHE 91 8.34 +/- 0.83 4.102% * 3.4995% (0.90 0.02 0.02) = 0.294% QD1 ILE 79 - QD PHE 91 9.26 +/- 0.86 2.222% * 3.4995% (0.90 0.02 0.02) = 0.159% QG2 THR 10 - QD PHE 91 10.23 +/- 0.36 0.984% * 1.3901% (0.36 0.02 0.02) = 0.028% QG2 VAL 73 - QD PHE 91 12.26 +/- 0.90 0.375% * 3.3848% (0.87 0.02 0.02) = 0.026% QD2 LEU 35 - QD PHE 91 10.66 +/- 0.79 0.863% * 1.0849% (0.28 0.02 0.02) = 0.019% QG2 VAL 4 - QD PHE 91 19.81 +/- 0.85 0.019% * 3.4995% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 1.85, residual support = 6.73: HG3 GLU- 60 - QD PHE 91 4.21 +/- 0.64 92.515% * 82.9769% (0.38 1.86 6.74) = 99.842% kept HG3 GLN 49 - QD PHE 91 7.55 +/- 0.97 3.532% * 2.3340% (0.98 0.02 0.02) = 0.107% HG3 MET 46 - QD PHE 91 8.18 +/- 0.90 2.409% * 0.5301% (0.22 0.02 0.02) = 0.017% HB VAL 97 - QD PHE 91 12.52 +/- 2.63 0.338% * 2.2979% (0.97 0.02 0.02) = 0.010% QG MET 96 - QD PHE 91 11.99 +/- 1.83 0.324% * 2.3600% (0.99 0.02 0.02) = 0.010% QB LYS+ 99 - QD PHE 91 14.34 +/- 3.76 0.300% * 1.7290% (0.73 0.02 0.02) = 0.007% HB ILE 79 - QD PHE 91 12.97 +/- 0.93 0.123% * 1.7290% (0.73 0.02 0.02) = 0.003% HB2 LEU 31 - QD PHE 91 11.59 +/- 1.15 0.252% * 0.5301% (0.22 0.02 0.02) = 0.002% QB MET 18 - QD PHE 91 14.90 +/- 0.67 0.056% * 2.0654% (0.87 0.02 0.02) = 0.002% HB VAL 38 - QD PHE 91 14.00 +/- 0.93 0.081% * 0.5301% (0.22 0.02 0.02) = 0.001% HB2 GLN 56 - QD PHE 91 16.28 +/- 0.63 0.035% * 0.5937% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD PHE 91 16.07 +/- 1.18 0.035% * 0.4170% (0.18 0.02 0.02) = 0.000% HB VAL 114 - QD PHE 91 47.94 +/- 8.45 0.000% * 1.9066% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (1.86, 7.18, 131.93 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 1.7, residual support = 5.36: QB GLU- 60 - QD PHE 91 4.44 +/- 0.37 40.516% * 79.2338% (0.95 1.92 6.74) = 78.932% kept QB GLU- 89 - QD PHE 91 4.21 +/- 1.23 54.822% * 15.5777% (0.41 0.87 0.20) = 20.998% kept QB LYS+ 32 - QD PHE 91 7.73 +/- 1.09 2.581% * 0.6345% (0.73 0.02 0.02) = 0.040% HB VAL 82 - QD PHE 91 7.76 +/- 1.01 1.370% * 0.6345% (0.73 0.02 1.15) = 0.021% QB GLU- 98 - QD PHE 91 13.14 +/- 2.94 0.231% * 0.5652% (0.65 0.02 0.02) = 0.003% HB VAL 39 - QD PHE 91 10.73 +/- 0.70 0.212% * 0.4253% (0.49 0.02 0.02) = 0.002% HB2 LYS+ 58 - QD PHE 91 12.58 +/- 0.47 0.070% * 0.8660% (0.99 0.02 0.02) = 0.001% HB2 LEU 50 - QD PHE 91 11.85 +/- 0.72 0.118% * 0.1729% (0.20 0.02 0.02) = 0.000% QB GLU- 101 - QD PHE 91 17.48 +/- 3.94 0.069% * 0.2429% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD PHE 91 19.77 +/- 0.88 0.005% * 0.8066% (0.92 0.02 0.02) = 0.000% HG3 PRO 17 - QD PHE 91 19.30 +/- 0.71 0.005% * 0.6677% (0.76 0.02 0.02) = 0.000% HG3 GLU- 3 - QD PHE 91 22.51 +/- 1.01 0.002% * 0.1729% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.86, 7.28, 131.79 ppm): 12 chemical-shift based assignments, quality = 0.893, support = 1.74, residual support = 6.11: QB GLU- 60 - QE PHE 91 4.68 +/- 0.52 45.500% * 82.5185% (0.95 1.86 6.74) = 90.345% kept QB GLU- 89 - QE PHE 91 5.44 +/- 1.95 32.476% * 11.9026% (0.41 0.62 0.20) = 9.301% kept QB LYS+ 32 - QE PHE 91 6.59 +/- 1.92 18.173% * 0.6822% (0.73 0.02 0.02) = 0.298% HB VAL 82 - QE PHE 91 7.86 +/- 1.16 1.857% * 0.6822% (0.73 0.02 1.15) = 0.030% QB GLU- 98 - QE PHE 91 12.54 +/- 3.43 0.736% * 0.6078% (0.65 0.02 0.02) = 0.011% HB VAL 39 - QE PHE 91 10.12 +/- 1.23 0.710% * 0.4573% (0.49 0.02 0.02) = 0.008% HB2 LYS+ 58 - QE PHE 91 12.06 +/- 0.57 0.160% * 0.9312% (0.99 0.02 0.02) = 0.004% HB2 LEU 50 - QE PHE 91 11.13 +/- 0.81 0.294% * 0.1859% (0.20 0.02 0.02) = 0.001% QB GLU- 101 - QE PHE 91 16.95 +/- 4.02 0.060% * 0.2612% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 69 - QE PHE 91 18.52 +/- 1.64 0.016% * 0.8673% (0.92 0.02 0.02) = 0.000% HG3 PRO 17 - QE PHE 91 18.78 +/- 0.74 0.010% * 0.7180% (0.76 0.02 0.02) = 0.000% HG3 GLU- 3 - QE PHE 91 21.18 +/- 1.63 0.007% * 0.1859% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.47, 7.18, 131.93 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 0.0182, residual support = 0.0182: HB3 LYS+ 58 - QD PHE 91 11.83 +/- 0.49 34.995% * 27.3208% (0.99 0.02 0.02) = 47.714% kept HG12 ILE 79 - QD PHE 91 12.56 +/- 1.06 24.777% * 27.6715% (1.00 0.02 0.02) = 34.216% kept HG2 ARG+ 78 - QD PHE 91 13.91 +/- 1.00 13.740% * 13.4991% (0.49 0.02 0.02) = 9.256% kept HG13 ILE 9 - QD PHE 91 15.08 +/- 0.89 8.176% * 10.4085% (0.38 0.02 0.02) = 4.247% QG LYS+ 33 - QD PHE 91 13.43 +/- 1.36 17.262% * 4.2791% (0.15 0.02 0.02) = 3.686% HB2 LYS+ 21 - QD PHE 91 21.20 +/- 1.06 1.050% * 16.8210% (0.61 0.02 0.02) = 0.881% Distance limit 5.50 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 0.749, residual support = 1.49: HB VAL 84 - QD PHE 91 3.83 +/- 0.99 92.895% * 92.6613% (1.00 0.75 1.50) = 99.904% kept HB2 GLN 49 - QD PHE 91 8.30 +/- 1.01 2.428% * 2.4220% (0.98 0.02 0.02) = 0.068% HG2 MET 46 - QD PHE 91 7.32 +/- 0.77 4.641% * 0.4890% (0.20 0.02 0.02) = 0.026% HB3 TYR 22 - QD PHE 91 16.78 +/- 1.09 0.030% * 2.4491% (0.99 0.02 0.02) = 0.001% HG2 GLU- 19 - QD PHE 91 21.19 +/- 0.75 0.007% * 1.9786% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 1.99, residual support = 9.12: HA LYS+ 92 - QD PHE 91 4.69 +/- 0.47 91.180% * 94.0139% (0.84 1.99 9.13) = 99.928% kept HA THR 85 - QD PHE 91 7.74 +/- 0.58 5.034% * 0.7753% (0.69 0.02 0.02) = 0.045% HB THR 85 - QD PHE 91 8.33 +/- 0.76 3.248% * 0.5494% (0.49 0.02 0.02) = 0.021% HA LYS+ 99 - QD PHE 91 16.12 +/- 4.23 0.511% * 0.9427% (0.84 0.02 0.02) = 0.006% HA1 GLY 76 - QD PHE 91 20.22 +/- 0.74 0.016% * 1.0419% (0.92 0.02 0.02) = 0.000% HA THR 2 - QD PHE 91 26.23 +/- 1.05 0.003% * 1.0677% (0.95 0.02 0.02) = 0.000% HB THR 2 - QD PHE 91 26.31 +/- 1.22 0.003% * 0.9427% (0.84 0.02 0.02) = 0.000% HA GLU- 3 - QD PHE 91 24.45 +/- 0.99 0.005% * 0.2814% (0.25 0.02 0.02) = 0.000% HA ALA 116 - QD PHE 91 53.02 +/- 8.87 0.000% * 0.3850% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.965, support = 2.51, residual support = 74.2: HA TYR 107 - QE TYR 107 4.35 +/- 0.03 93.267% * 94.1801% (0.97 2.51 74.23) = 99.977% kept HB THR 42 - QE TYR 100 13.80 +/- 5.23 5.251% * 0.3087% (0.40 0.02 0.02) = 0.018% HA SER 103 - QE TYR 100 10.50 +/- 1.55 0.679% * 0.3135% (0.40 0.02 0.02) = 0.002% HA SER 103 - QE TYR 107 13.17 +/- 1.23 0.153% * 0.7627% (0.98 0.02 0.02) = 0.001% HA ASP- 30 - QE TYR 100 14.72 +/- 3.79 0.555% * 0.0494% (0.06 0.02 0.02) = 0.000% HA SER 113 - QE TYR 107 17.08 +/- 1.71 0.032% * 0.7782% (1.00 0.02 0.02) = 0.000% HB THR 42 - QE TYR 107 25.90 +/- 7.28 0.033% * 0.7510% (0.97 0.02 0.02) = 0.000% HA TYR 107 - QE TYR 100 20.56 +/- 2.24 0.011% * 0.3087% (0.40 0.02 0.02) = 0.000% HA ASP- 30 - QE TYR 107 26.87 +/- 5.58 0.008% * 0.1201% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 100 26.57 +/- 3.18 0.002% * 0.2323% (0.30 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 100 24.80 +/- 3.33 0.004% * 0.0633% (0.08 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 107 40.43 +/- 6.27 0.000% * 0.5651% (0.73 0.02 0.02) = 0.000% HA SER 113 - QE TYR 100 35.42 +/- 3.53 0.000% * 0.3199% (0.41 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 100 33.36 +/- 3.37 0.001% * 0.2197% (0.28 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 100 29.64 +/- 3.37 0.001% * 0.0987% (0.13 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 107 40.17 +/- 7.80 0.000% * 0.2402% (0.31 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 107 45.02 +/- 7.59 0.000% * 0.5345% (0.69 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 107 38.43 +/- 5.54 0.000% * 0.1540% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.61, 7.19, 127.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 0.987, residual support = 7.52: HA TRP 117 - HD1 TRP 117 3.66 +/- 0.66 99.778% * 96.8483% (1.00 0.99 7.52) = 99.998% kept HA ASP- 112 - HD1 TRP 117 16.76 +/- 2.85 0.221% * 0.6693% (0.34 0.02 0.02) = 0.002% HA ASP- 105 - HD1 TRP 117 36.86 +/- 4.10 0.000% * 0.6693% (0.34 0.02 0.02) = 0.000% HA THR 42 - HD1 TRP 117 54.30 +/- 9.82 0.000% * 1.4248% (0.73 0.02 0.02) = 0.000% HA ASP- 15 - HD1 TRP 117 61.15 +/-17.62 0.000% * 0.3883% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 237 (3.21, 7.19, 127.34 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.55, residual support = 7.52: O QB TRP 117 - HD1 TRP 117 2.84 +/- 0.15 100.000% *100.0000% (0.90 1.55 7.52) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.14, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 1.74, residual support = 21.2: QG2 THR 14 - QE PHE 16 3.38 +/- 0.44 98.905% * 91.4592% (0.53 1.74 21.21) = 99.982% kept T QG2 THR 10 - QE PHE 16 7.71 +/- 0.20 0.845% * 1.6585% (0.83 0.02 0.02) = 0.015% T HG3 ARG+ 78 - QE PHE 16 11.09 +/- 0.80 0.097% * 1.2931% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 20 - QE PHE 16 10.54 +/- 0.22 0.132% * 0.6818% (0.34 0.02 0.02) = 0.001% QG2 THR 111 - QE PHE 16 31.52 +/-11.27 0.006% * 0.9729% (0.49 0.02 0.02) = 0.000% HB3 LEU 68 - QE PHE 16 19.80 +/- 0.52 0.003% * 1.2931% (0.65 0.02 0.02) = 0.000% QG2 THR 2 - QE PHE 16 19.26 +/- 1.22 0.004% * 0.9729% (0.49 0.02 0.02) = 0.000% HB3 LEU 57 - QE PHE 16 17.82 +/- 0.48 0.006% * 0.6169% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 16 22.31 +/- 0.48 0.002% * 1.0516% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 131 with multiple volume contributions : 59 eliminated by violation filter : 21 Peaks: selected : 220 without assignment : 32 with assignment : 188 with unique assignment : 141 with multiple assignment : 47 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 167 Atoms with eliminated volume contribution > 2.5: QD PHE 16 2.9 QD TYR 77 2.9 QE TYR 77 3.9 HE1 HIS 80 3.0